#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:51:02 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/14/7041465.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_7041465
loop_
_publ_author_name
'Wang, Chunhong'
'Xiang, Li'
'Leng, Xuebing'
'Chen, Yaofeng'
_publ_section_title
;
 Rare-earth metal hydrides supported by silicon-bridged boratabenzene
 fluorenyl ligands: synthesis, structure and reactivity.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1218
_journal_page_last               1227
_journal_paper_doi               10.1039/c6dt04441g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C28 H37 B La N O Si'
_chemical_formula_sum            'C28 H37 B La N O Si'
_chemical_formula_weight         581.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.818(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.463(3)
_cell_length_b                   17.602(3)
_cell_length_c                   19.082(3)
_cell_measurement_reflns_used    2766
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.783
_cell_measurement_theta_min      2.31
_cell_volume                     5365.9(16)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      140.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26126
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         1.721
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8015.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.433
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         8162
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0566
_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)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4831
_reflns_number_total             8162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04441g2.cif
_cod_data_source_block           3-La
_cod_depositor_comments
'Adding full bibliography for 7041456--7041465.cif.'
_cod_original_cell_volume        5366.1(16)
_cod_database_code               7041465
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.733
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All La(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C24 = C23'-C24'
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim C23 \\sim C24 \\sim C23' \\sim C24': within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
C22 \\sim C21: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4. Others
 Fixed Sof: C23(0.5) H23A(0.5) H23B(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C23'(0.5) H23C(0.5) H23D(0.5) C24'(0.5) H24D(0.5) H24E(0.5) H24F(0.5)
5.a Riding coordinates:
 La1(H,HA)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C23'(H23C,H23D), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B)
5.c Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C24'(H24D,H24E,H24F)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20)
5.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.92605(2) 0.18941(2) 0.80292(2) 0.01954(8) Uani 1 1 d . . . . .
H H 1.0000 0.1301 0.7500 0.023 Uiso 1 2 d RS T P . .
HA H 1.0000 0.2545 0.7500 0.023 Uiso 1 2 d RS T P . .
N1 N 1.0622(4) 0.2940(3) 0.4921(3) 0.0491(12) Uani 1 1 d . U . . .
O1 O 0.8651(3) 0.3227(2) 0.7754(2) 0.0393(10) Uani 1 1 d . . . . .
Si1 Si 0.83733(9) 0.08226(7) 0.59413(7) 0.0208(3) Uani 1 1 d . . . . .
B1 B 1.0179(5) 0.2469(3) 0.5259(3) 0.0297(15) Uani 1 1 d . . . . .
C1 C 0.8165(3) 0.1014(3) 0.6808(2) 0.0206(10) Uani 1 1 d . . . . .
C2 C 0.7582(3) 0.1557(3) 0.6873(3) 0.0226(11) Uani 1 1 d . . . . .
C3 C 0.7134(3) 0.2162(3) 0.6379(3) 0.0272(12) Uani 1 1 d . . . . .
H3 H 0.7206 0.2259 0.5920 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6603(4) 0.2597(3) 0.6567(3) 0.0339(13) Uani 1 1 d . . . . .
H4 H 0.6296 0.2989 0.6227 0.041 Uiso 1 1 calc R . . . .
C5 C 0.6495(4) 0.2483(3) 0.7256(3) 0.0402(15) Uani 1 1 d . . . . .
H5 H 0.6121 0.2797 0.7374 0.048 Uiso 1 1 calc R . . . .
C6 C 0.6930(3) 0.1919(3) 0.7755(3) 0.0321(12) Uani 1 1 d . . . . .
H6 H 0.6867 0.1848 0.8223 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7471(3) 0.1450(3) 0.7567(2) 0.0231(11) Uani 1 1 d . . . . .
C8 C 0.7961(3) 0.0797(3) 0.7943(2) 0.0214(10) Uani 1 1 d . . . . .
C9 C 0.8042(4) 0.0401(3) 0.8613(3) 0.0271(12) Uani 1 1 d . . . . .
H9 H 0.7754 0.0572 0.8912 0.033 Uiso 1 1 calc R . . . .
C10 C 0.8539(4) -0.0229(3) 0.8827(3) 0.0310(13) Uani 1 1 d . . . . .
H10 H 0.8585 -0.0507 0.9269 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8982(3) -0.0468(3) 0.8397(3) 0.0277(12) Uani 1 1 d . . . . .
H11 H 0.9339 -0.0897 0.8567 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8922(3) -0.0107(3) 0.7743(3) 0.0226(11) Uani 1 1 d . . . . .
H12 H 0.9236 -0.0280 0.7467 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8378(3) 0.0534(3) 0.7478(2) 0.0203(10) Uani 1 1 d . . . . .
C14 C 0.7359(3) 0.0943(3) 0.5081(2) 0.0301(12) Uani 1 1 d . . . . .
H14A H 0.6901 0.0730 0.5191 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.7391 0.0678 0.4643 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.7256 0.1485 0.4962 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.8679(4) -0.0195(3) 0.5920(3) 0.0288(12) Uani 1 1 d . . . . .
H15A H 0.9254 -0.0273 0.6296 0.043 Uiso 1 1 calc GR . . . .
H15B H 0.8643 -0.0321 0.5407 0.043 Uiso 1 1 calc GR . . . .
H15C H 0.8299 -0.0525 0.6045 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.9164(3) 0.1449(3) 0.5799(2) 0.0209(11) Uani 1 1 d . . . . .
C17 C 0.9789(3) 0.1164(3) 0.5571(2) 0.0216(11) Uani 1 1 d . . . . .
H17 H 0.9853 0.0629 0.5568 0.026 Uiso 1 1 calc R . . . .
C18 C 1.0313(4) 0.1604(3) 0.5355(2) 0.0258(11) Uani 1 1 d . . . . .
H18 H 1.0756 0.1371 0.5266 0.031 Uiso 1 1 calc R . . . .
C19 C 0.9564(4) 0.2754(3) 0.5579(3) 0.0275(12) Uani 1 1 d . . . . .
H19 H 0.9503 0.3286 0.5629 0.033 Uiso 1 1 calc R . . . .
C20 C 0.9094(3) 0.2257(3) 0.5797(2) 0.0247(11) Uani 1 1 d . . . . .
H20 H 0.8692 0.2467 0.5959 0.030 Uiso 1 1 calc R . . . .
C21 C 1.1306(6) 0.2607(4) 0.4712(5) 0.076(2) Uani 1 1 d . U . . .
H21A H 1.1697 0.3014 0.4710 0.091 Uiso 1 1 calc R . . . .
H21B H 1.1627 0.2221 0.5096 0.091 Uiso 1 1 calc R . . . .
C22 C 1.0927(6) 0.2260(4) 0.3959(5) 0.078(2) Uani 1 1 d . U . . .
H22A H 1.0534 0.1864 0.3963 0.117 Uiso 1 1 calc GR . . . .
H22B H 1.1364 0.2034 0.3827 0.117 Uiso 1 1 calc GR . . . .
H22C H 1.0626 0.2648 0.3579 0.117 Uiso 1 1 calc GR . . . .
C23 C 1.0578(10) 0.3768(7) 0.4863(6) 0.0498(13) Uani 0.5 1 d D U . A 1
H23A H 1.1144 0.3988 0.5133 0.060 Uiso 0.5 1 calc R . . A 1
H23B H 1.0213 0.3966 0.5106 0.060 Uiso 0.5 1 calc R . . A 1
C24 C 1.0220(10) 0.3997(7) 0.4006(6) 0.0510(14) Uani 0.5 1 d D U . A 1
H24A H 1.0189 0.4552 0.3963 0.076 Uiso 0.5 1 calc R . . A 1
H24B H 1.0586 0.3803 0.3770 0.076 Uiso 0.5 1 calc R . . A 1
H24C H 0.9659 0.3781 0.3743 0.076 Uiso 0.5 1 calc R . . A 1
C23' C 1.0193(9) 0.3698(7) 0.4552(8) 0.0501(13) Uani 0.5 1 d D U . A 2
H23C H 0.9790 0.3608 0.4018 0.060 Uiso 0.5 1 calc R . . A 2
H23D H 0.9883 0.3909 0.4842 0.060 Uiso 0.5 1 calc R . . A 2
C24' C 1.0847(9) 0.4246(7) 0.4561(7) 0.0521(14) Uani 0.5 1 d D U . A 2
H24D H 1.0582 0.4726 0.4329 0.078 Uiso 0.5 1 calc R . . A 2
H24E H 1.1241 0.4336 0.5091 0.078 Uiso 0.5 1 calc R . . A 2
H24F H 1.1148 0.4035 0.4269 0.078 Uiso 0.5 1 calc R . . A 2
C25 C 0.8666(4) 0.3757(3) 0.7177(3) 0.0456(17) Uani 1 1 d . . . . .
H25A H 0.8108 0.3798 0.6748 0.055 Uiso 1 1 calc R . . . .
H25B H 0.9079 0.3599 0.6971 0.055 Uiso 1 1 calc R . . . .
C26 C 0.8917(4) 0.4497(3) 0.7607(3) 0.0472(16) Uani 1 1 d . . . . .
H26A H 0.8650 0.4931 0.7266 0.057 Uiso 1 1 calc R . . . .
H26B H 0.9532 0.4563 0.7818 0.057 Uiso 1 1 calc R . . . .
C27 C 0.8616(5) 0.4440(3) 0.8242(4) 0.0536(18) Uani 1 1 d . . . . .
H27A H 0.9083 0.4526 0.8746 0.064 Uiso 1 1 calc R . . . .
H27B H 0.8172 0.4820 0.8171 0.064 Uiso 1 1 calc R . . . .
C28 C 0.8280(4) 0.3647(3) 0.8189(3) 0.0439(16) Uani 1 1 d . . . . .
H28A H 0.8442 0.3424 0.8705 0.053 Uiso 1 1 calc R . . . .
H28B H 0.7661 0.3645 0.7923 0.053 Uiso 1 1 calc R . . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H La1 HA 59.0 . .
O1 La1 H 128.2 . .
O1 La1 HA 72.9 . .
O1 La1 B1 81.23(14) . 2_756
O1 La1 C1 104.46(13) . .
O1 La1 C2 79.80(13) . .
O1 La1 C7 83.09(14) . .
O1 La1 C8 110.24(14) . .
O1 La1 C13 126.03(14) . .
O1 La1 C16 127.10(13) . 2_756
O1 La1 C17 130.77(13) . 2_756
O1 La1 C18 106.73(13) . 2_756
O1 La1 C19 78.38(13) . 2_756
O1 La1 C20 99.06(14) . 2_756
B1 La1 H 129.1 2_756 .
B1 La1 HA 107.8 2_756 .
C1 La1 H 71.7 . .
C1 La1 HA 103.3 . .
C1 La1 B1 148.60(16) . 2_756
C1 La1 C2 28.95(13) . .
C1 La1 C7 47.97(13) . .
C1 La1 C8 48.57(13) . .
C1 La1 C13 29.92(12) . .
C1 La1 C16 127.89(13) . 2_756
C1 La1 C17 118.52(13) . 2_756
C1 La1 C18 125.42(14) . 2_756
C1 La1 C19 175.94(13) . 2_756
C1 La1 C20 152.70(14) . 2_756
C2 La1 H 98.8 . .
C2 La1 HA 110.3 . .
C2 La1 B1 129.65(16) . 2_756
C2 La1 C7 27.86(12) . .
C2 La1 C8 46.25(13) . .
C2 La1 C19 151.59(14) . 2_756
C7 La1 H 118.6 . .
C7 La1 HA 136.3 . .
C7 La1 B1 103.77(16) . 2_756
C7 La1 C19 130.36(13) . 2_756
C8 La1 H 104.2 . .
C8 La1 HA 151.9 . .
C8 La1 B1 100.23(15) . 2_756
C8 La1 C7 28.12(13) . .
C8 La1 C19 127.86(13) . 2_756
C13 La1 H 76.0 . .
C13 La1 HA 126.4 . .
C13 La1 B1 123.44(14) . 2_756
C13 La1 C2 46.82(14) . .
C13 La1 C7 46.92(14) . .
C13 La1 C8 28.78(13) . .
C13 La1 C16 105.52(14) . 2_756
C13 La1 C17 89.44(13) . 2_756
C13 La1 C18 96.53(13) . 2_756
C13 La1 C19 146.03(13) . 2_756
C13 La1 C20 134.08(14) . 2_756
C16 La1 H 70.8 2_756 .
C16 La1 HA 86.8 2_756 .
C16 La1 B1 58.95(16) 2_756 2_756
C16 La1 C2 152.30(13) 2_756 .
C16 La1 C7 135.96(13) 2_756 .
C16 La1 C8 109.95(14) 2_756 .
C16 La1 C18 51.01(14) 2_756 2_756
C16 La1 C19 49.81(14) 2_756 2_756
C16 La1 C20 28.56(13) 2_756 2_756
C17 La1 H 89.3 2_756 .
C17 La1 HA 115.6 2_756 .
C17 La1 B1 49.59(15) 2_756 2_756
C17 La1 C2 130.37(14) 2_756 .
C17 La1 C7 107.78(14) 2_756 .
C17 La1 C8 84.22(13) 2_756 .
C17 La1 C16 28.91(14) 2_756 2_756
C17 La1 C18 27.83(14) 2_756 2_756
C17 La1 C19 57.70(13) 2_756 2_756
C17 La1 C20 49.54(14) 2_756 2_756
C18 La1 H 117.2 2_756 .
C18 La1 HA 128.1 2_756 .
C18 La1 B1 28.93(15) 2_756 2_756
C18 La1 C2 120.82(15) 2_756 .
C18 La1 C7 93.24(14) 2_756 .
C18 La1 C8 78.77(14) 2_756 .
C18 La1 C19 50.59(14) 2_756 2_756
C18 La1 C20 58.16(15) 2_756 2_756
C19 La1 H 109.0 2_756 .
C19 La1 HA 80.2 2_756 .
C19 La1 B1 28.24(16) 2_756 2_756
C20 La1 H 82.9 2_756 .
C20 La1 HA 70.5 2_756 .
C20 La1 B1 48.72(17) 2_756 2_756
C20 La1 C2 178.26(14) 2_756 .
C20 La1 C7 150.88(13) 2_756 .
C20 La1 C8 133.47(13) 2_756 .
C20 La1 C19 26.69(14) 2_756 2_756
B1 N1 C21 120.9(5) . .
B1 N1 C23 125.6(7) . .
B1 N1 C23' 116.6(7) . .
C21 N1 C23' 119.8(7) . .
C23 N1 C21 112.7(8) . .
C25 O1 La1 128.0(3) . .
C28 O1 La1 127.0(3) . .
C28 O1 C25 104.8(4) . .
C1 Si1 C14 107.6(2) . .
C1 Si1 C15 110.6(2) . .
C1 Si1 C16 116.3(2) . .
C15 Si1 C14 105.4(2) . .
C16 Si1 C14 107.3(2) . .
C16 Si1 C15 109.1(2) . .
N1 B1 La1 129.9(4) . 2_756
N1 B1 C18 122.4(5) . .
N1 B1 C19 125.5(5) . .
C18 B1 La1 66.0(2) . 2_756
C19 B1 La1 70.5(3) . 2_756
C19 B1 C18 112.1(5) . .
Si1 C1 La1 121.7(2) . .
C2 C1 La1 80.2(3) . .
C2 C1 Si1 126.6(3) . .
C2 C1 C13 104.4(4) . .
C13 C1 La1 75.1(2) . .
C13 C1 Si1 127.3(3) . .
C1 C2 La1 70.9(3) . .
C3 C2 La1 117.5(3) . .
C3 C2 C1 131.0(4) . .
C7 C2 La1 78.4(3) . .
C7 C2 C1 111.1(4) . .
C7 C2 C3 117.9(4) . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.8(5) . .
C4 C3 H3 120.1 . .
C3 C4 H4 119.1 . .
C3 C4 C5 121.7(5) . .
C5 C4 H4 119.1 . .
C4 C5 H5 119.9 . .
C6 C5 C4 120.2(5) . .
C6 C5 H5 119.9 . .
C5 C6 H6 120.4 . .
C5 C6 C7 119.2(5) . .
C7 C6 H6 120.4 . .
C2 C7 La1 73.8(3) . .
C2 C7 C8 107.0(4) . .
C6 C7 La1 120.0(3) . .
C6 C7 C2 121.1(5) . .
C6 C7 C8 131.9(4) . .
C8 C7 La1 73.8(3) . .
C7 C8 La1 78.1(3) . .
C9 C8 La1 118.7(3) . .
C9 C8 C7 131.8(5) . .
C9 C8 C13 120.7(4) . .
C13 C8 La1 70.8(3) . .
C13 C8 C7 107.4(4) . .
C8 C9 H9 120.3 . .
C10 C9 C8 119.4(5) . .
C10 C9 H9 120.3 . .
C9 C10 H10 119.9 . .
C9 C10 C11 120.2(4) . .
C11 C10 H10 119.9 . .
C10 C11 H11 118.7 . .
C12 C11 C10 122.6(5) . .
C12 C11 H11 118.7 . .
C11 C12 H12 120.5 . .
C11 C12 C13 119.0(5) . .
C13 C12 H12 120.5 . .
C1 C13 La1 75.0(3) . .
C8 C13 La1 80.4(3) . .
C8 C13 C1 110.2(4) . .
C12 C13 La1 110.8(3) . .
C12 C13 C1 131.9(4) . .
C12 C13 C8 117.9(4) . .
Si1 C14 H14A 109.5 . .
Si1 C14 H14B 109.5 . .
Si1 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.5 . .
Si1 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si1 C16 La1 125.44(19) . 2_756
C17 C16 La1 73.7(3) . 2_756
C17 C16 Si1 122.7(4) . .
C17 C16 C20 115.2(5) . .
C20 C16 La1 77.5(3) . 2_756
C20 C16 Si1 121.4(4) . .
La1 C17 H17 115.7 2_756 .
C16 C17 La1 77.4(3) . 2_756
C16 C17 H17 117.4 . .
C18 C17 La1 79.7(3) . 2_756
C18 C17 C16 125.2(5) . .
C18 C17 H17 117.4 . .
La1 C18 H18 112.8 2_756 .
B1 C18 La1 85.1(3) . 2_756
B1 C18 H18 119.9 . .
C17 C18 La1 72.5(2) . 2_756
C17 C18 B1 120.2(5) . .
C17 C18 H18 119.9 . .
La1 C19 H19 117.9 2_756 .
B1 C19 La1 81.3(3) . 2_756
B1 C19 H19 119.5 . .
C20 C19 La1 72.0(3) . 2_756
C20 C19 B1 121.1(5) . .
C20 C19 H19 119.5 . .
La1 C20 H20 117.7 2_756 .
C16 C20 La1 73.9(3) . 2_756
C16 C20 H20 117.5 . .
C19 C20 La1 81.3(3) . 2_756
C19 C20 C16 125.1(5) . .
C19 C20 H20 117.5 . .
N1 C21 H21A 109.8 . .
N1 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
C22 C21 N1 109.2(8) . .
C22 C21 H21A 109.8 . .
C22 C21 H21B 109.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N1 C23 H23A 109.9 . .
N1 C23 H23B 109.9 . .
N1 C23 C24 109.0(9) . .
H23A C23 H23B 108.3 . .
C24 C23 H23A 109.9 . .
C24 C23 H23B 109.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C23' H23C 109.9 . .
N1 C23' H23D 109.9 . .
H23C C23' H23D 108.3 . .
C24' C23' N1 108.9(11) . .
C24' C23' H23C 109.9 . .
C24' C23' H23D 109.9 . .
C23' C24' H24D 109.5 . .
C23' C24' H24E 109.5 . .
C23' C24' H24F 109.5 . .
H24D C24' H24E 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
O1 C25 H25A 111.1 . .
O1 C25 H25B 111.1 . .
O1 C25 C26 103.4(4) . .
H25A C25 H25B 109.0 . .
C26 C25 H25A 111.1 . .
C26 C25 H25B 111.1 . .
C25 C26 H26A 110.7 . .
C25 C26 H26B 110.7 . .
C25 C26 C27 105.2(5) . .
H26A C26 H26B 108.8 . .
C27 C26 H26A 110.7 . .
C27 C26 H26B 110.7 . .
C26 C27 H27A 110.7 . .
C26 C27 H27B 110.7 . .
H27A C27 H27B 108.8 . .
C28 C27 C26 105.1(5) . .
C28 C27 H27A 110.7 . .
C28 C27 H27B 110.7 . .
O1 C28 C27 105.1(5) . .
O1 C28 H28A 110.7 . .
O1 C28 H28B 110.7 . .
C27 C28 H28A 110.7 . .
C27 C28 H28B 110.7 . .
H28A C28 H28B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 H 2.1980 .
La1 HA 2.2479 .
La1 O1 2.542(4) .
La1 B1 3.173(5) 2_756
La1 C1 2.809(5) .
La1 C2 2.930(5) .
La1 C7 2.989(5) .
La1 C8 2.934(5) .
La1 C13 2.811(5) .
La1 C16 2.866(5) 2_756
La1 C17 2.820(4) 2_756
La1 C18 2.909(4) 2_756
La1 C19 3.026(5) 2_756
La1 C20 2.913(5) 2_756
N1 B1 1.450(8) .
N1 C21 1.521(9) .
N1 C23 1.462(13) .
N1 C23' 1.554(14) .
O1 C25 1.453(6) .
O1 C28 1.446(7) .
Si1 C1 1.861(5) .
Si1 C14 1.878(5) .
Si1 C15 1.875(5) .
Si1 C16 1.871(5) .
B1 La1 3.173(5) 2_756
B1 C18 1.541(8) .
B1 C19 1.519(8) .
C1 C2 1.439(7) .
C1 C13 1.451(6) .
C2 C3 1.428(7) .
C2 C7 1.426(6) .
C3 H3 0.9500 .
C3 C4 1.358(7) .
C4 H4 0.9500 .
C4 C5 1.416(7) .
C5 H5 0.9500 .
C5 C6 1.372(7) .
C6 H6 0.9500 .
C6 C7 1.406(7) .
C7 C8 1.440(7) .
C8 C9 1.412(6) .
C8 C13 1.433(6) .
C9 H9 0.9500 .
C9 C10 1.366(7) .
C10 H10 0.9500 .
C10 C11 1.399(7) .
C11 H11 0.9500 .
C11 C12 1.366(6) .
C12 H12 0.9500 .
C12 C13 1.429(7) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 La1 2.866(5) 2_756
C16 C17 1.420(7) .
C16 C20 1.426(6) .
C17 La1 2.820(4) 2_756
C17 H17 0.9500 .
C17 C18 1.381(7) .
C18 La1 2.909(4) 2_756
C18 H18 0.9500 .
C19 La1 3.026(5) 2_756
C19 H19 0.9500 .
C19 C20 1.375(7) .
C20 La1 2.913(5) 2_756
C20 H20 0.9500 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.452(10) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.550(12) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C23' H23C 0.9900 .
C23' H23D 0.9900 .
C23' C24' 1.488(14) .
C24' H24D 0.9800 .
C24' H24E 0.9800 .
C24' H24F 0.9800 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.507(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.507(9) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.503(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
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_4
La1 O1 C25 C26 -134.4(4) . .
La1 O1 C28 C27 137.3(4) . .
La1 B1 C18 C17 66.5(4) 2_756 .
La1 B1 C19 C20 -62.8(4) 2_756 .
La1 C1 C2 C3 110.3(6) . .
La1 C1 C2 C7 -68.7(4) . .
La1 C1 C13 C8 73.6(3) . .
La1 C1 C13 C12 -104.7(5) . .
La1 C2 C3 C4 -92.9(6) . .
La1 C2 C7 C6 115.7(5) . .
La1 C2 C7 C8 -66.9(3) . .
La1 C7 C8 C9 118.1(5) . .
La1 C7 C8 C13 -65.3(3) . .
La1 C8 C9 C10 -82.3(5) . .
La1 C8 C13 C1 -70.0(3) . .
La1 C8 C13 C12 108.5(4) . .
La1 C16 C17 C18 -67.4(4) 2_756 .
La1 C16 C20 C19 66.7(5) 2_756 .
La1 C17 C18 B1 -73.3(4) 2_756 .
La1 C19 C20 C16 -63.2(5) 2_756 .
N1 B1 C18 La1 123.3(5) . 2_756
N1 B1 C18 C17 -170.2(5) . .
N1 B1 C19 La1 -125.7(6) . 2_756
N1 B1 C19 C20 171.5(5) . .
O1 C25 C26 C27 -27.5(7) . .
Si1 C1 C2 La1 -122.4(4) . .
Si1 C1 C2 C3 -12.1(8) . .
Si1 C1 C2 C7 168.9(4) . .
Si1 C1 C13 La1 118.7(4) . .
Si1 C1 C13 C8 -167.7(4) . .
Si1 C1 C13 C12 14.0(8) . .
Si1 C16 C17 La1 -122.0(3) . 2_756
Si1 C16 C17 C18 170.5(4) . .
Si1 C16 C20 La1 124.1(3) . 2_756
Si1 C16 C20 C19 -169.2(4) . .
B1 N1 C21 C22 84.3(7) . .
B1 N1 C23 C24 -118.6(11) . .
B1 N1 C23' C24' 154.5(8) . .
B1 C19 C20 La1 67.5(5) . 2_756
B1 C19 C20 C16 4.3(8) . .
C1 Si1 C16 La1 43.6(3) . 2_756
C1 Si1 C16 C17 136.4(4) . .
C1 Si1 C16 C20 -53.5(5) . .
C1 C2 C3 C4 179.2(5) . .
C1 C2 C7 La1 64.0(4) . .
C1 C2 C7 C6 179.7(5) . .
C1 C2 C7 C8 -2.9(6) . .
C2 C1 C13 La1 -75.5(3) . .
C2 C1 C13 C8 -1.9(5) . .
C2 C1 C13 C12 179.8(5) . .
C2 C3 C4 C5 1.7(9) . .
C2 C7 C8 La1 66.9(4) . .
C2 C7 C8 C9 -175.1(5) . .
C2 C7 C8 C13 1.6(5) . .
C3 C2 C7 La1 -115.1(4) . .
C3 C2 C7 C6 0.6(7) . .
C3 C2 C7 C8 178.0(4) . .
C3 C4 C5 C6 -0.2(9) . .
C4 C5 C6 C7 -1.2(9) . .
C5 C6 C7 La1 89.3(5) . .
C5 C6 C7 C2 1.0(8) . .
C5 C6 C7 C8 -175.7(5) . .
C6 C7 C8 La1 -116.1(6) . .
C6 C7 C8 C9 1.9(9) . .
C6 C7 C8 C13 178.6(5) . .
C7 C2 C3 C4 -1.9(8) . .
C7 C8 C9 C10 177.6(5) . .
C7 C8 C13 La1 70.2(3) . .
C7 C8 C13 C1 0.2(5) . .
C7 C8 C13 C12 178.8(4) . .
C8 C9 C10 C11 1.8(8) . .
C9 C8 C13 La1 -112.7(4) . .
C9 C8 C13 C1 177.3(4) . .
C9 C8 C13 C12 -4.1(7) . .
C9 C10 C11 C12 -2.1(8) . .
C10 C11 C12 C13 -0.8(8) . .
C11 C12 C13 La1 93.7(5) . .
C11 C12 C13 C1 -178.1(5) . .
C11 C12 C13 C8 3.8(7) . .
C13 C1 C2 La1 71.7(3) . .
C13 C1 C2 C3 -178.0(5) . .
C13 C1 C2 C7 3.0(6) . .
C13 C8 C9 C10 1.4(7) . .
C14 Si1 C1 La1 -136.6(2) . .
C14 Si1 C1 C2 -34.6(5) . .
C14 Si1 C1 C13 128.2(5) . .
C14 Si1 C16 La1 164.0(2) . 2_756
C14 Si1 C16 C17 -103.2(4) . .
C14 Si1 C16 C20 66.9(4) . .
C15 Si1 C1 La1 108.8(3) . .
C15 Si1 C1 C2 -149.2(4) . .
C15 Si1 C1 C13 13.6(5) . .
C15 Si1 C16 La1 -82.2(3) . 2_756
C15 Si1 C16 C17 10.5(4) . .
C15 Si1 C16 C20 -179.3(4) . .
C16 Si1 C1 La1 -16.4(3) . .
C16 Si1 C1 C2 85.7(5) . .
C16 Si1 C1 C13 -111.5(5) . .
C16 C17 C18 La1 66.3(4) . 2_756
C16 C17 C18 B1 -7.0(7) . .
C17 C16 C20 La1 -65.1(4) . 2_756
C17 C16 C20 C19 1.6(7) . .
C18 B1 C19 La1 52.4(4) . 2_756
C18 B1 C19 C20 -10.4(7) . .
C19 B1 C18 La1 -54.9(4) . 2_756
C19 B1 C18 C17 11.6(7) . .
C20 C16 C17 La1 67.3(4) . 2_756
C20 C16 C17 C18 -0.2(7) . .
C21 N1 B1 La1 78.6(7) . 2_756
C21 N1 B1 C18 -5.9(9) . .
C21 N1 B1 C19 172.1(6) . .
C21 N1 C23 C24 71.4(13) . .
C21 N1 C23' C24' -44.1(13) . .
C23 N1 B1 La1 -90.6(9) . 2_756
C23 N1 B1 C18 -175.1(8) . .
C23 N1 B1 C19 2.9(11) . .
C23 N1 C21 C22 -105.2(8) . .
C23' N1 B1 La1 -120.3(7) . 2_756
C23' N1 B1 C18 155.3(7) . .
C23' N1 B1 C19 -26.7(9) . .
C23' N1 C21 C22 -76.3(9) . .
C25 O1 C28 C27 -37.6(6) . .
C25 C26 C27 C28 5.0(7) . .
C26 C27 C28 O1 19.5(7) . .
C28 O1 C25 C26 40.5(6) . .
