#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:30:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178785 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/39/4103946.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_4103946
loop_
_publ_author_name
'William J. Evans'
'Thomas J. Mueller'
'Joseph W. Ziller'
_publ_section_title
;
 Reactivity of (C5Me5)3LaLx Complexes: Synthesis of a
 Tris(pentamethylcyclopentadienyl) Complex with Two Additional Ligands,
 (C5Me5)3La(NCCMe3)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2678
_journal_page_last               2686
_journal_paper_doi               10.1021/ja808763y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C94 H96 B La O2 P2'
_chemical_formula_weight         1469.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.432(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4632(17)
_cell_length_b                   41.393(5)
_cell_length_c                   14.2084(17)
_cell_measurement_temperature    143(2)
_cell_volume                     7868.2(17)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART1K CCD'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25169
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         0.98
_diffrn_standards_decay_%        '< 1.0'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8674
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0368P)²+11.9833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                6762
_reflns_number_total             8674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808763y_si_001_2.cif
_cod_data_source_block           tjm5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4103946
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.5000 0.569166(6) 0.7500 0.01422(7) Uani 1 2 d S . .
P1 P 0.70231(6) 0.635638(18) 0.79915(5) 0.01790(17) Uani 1 1 d . . .
O1 O 0.62097(15) 0.61031(5) 0.79662(14) 0.0215(5) Uani 1 1 d . . .
B1 B 1.0000 0.66799(12) 1.2500 0.0227(11) Uani 1 2 d S . .
C1 C 0.6063(2) 0.52881(7) 0.6356(2) 0.0226(7) Uani 1 1 d . . .
C2 C 0.6110(2) 0.55974(7) 0.5926(2) 0.0219(7) Uani 1 1 d . . .
C3 C 0.5136(2) 0.56814(8) 0.55280(19) 0.0219(6) Uani 1 1 d . . .
C4 C 0.4488(2) 0.54265(8) 0.5705(2) 0.0236(7) Uani 1 1 d . . .
C5 C 0.5061(2) 0.51791(7) 0.6203(2) 0.0242(7) Uani 1 1 d . . .
C6 C 0.6951(3) 0.51057(8) 0.6831(2) 0.0333(8) Uani 1 1 d . . .
H6A H 0.7531 0.5143 0.6485 0.050 Uiso 1 1 calc R . .
H6B H 0.6797 0.4874 0.6833 0.050 Uiso 1 1 calc R . .
H6C H 0.7102 0.5182 0.7485 0.050 Uiso 1 1 calc R . .
C7 C 0.7052(2) 0.57775(8) 0.5764(2) 0.0319(8) Uani 1 1 d . . .
H7A H 0.7343 0.5681 0.5228 0.048 Uiso 1 1 calc R . .
H7B H 0.7533 0.5763 0.6334 0.048 Uiso 1 1 calc R . .
H7C H 0.6891 0.6005 0.5626 0.048 Uiso 1 1 calc R . .
C8 C 0.4860(3) 0.59706(8) 0.4912(2) 0.0331(8) Uani 1 1 d . . .
H8A H 0.4706 0.5901 0.4253 0.050 Uiso 1 1 calc R . .
H8B H 0.5422 0.6123 0.4958 0.050 Uiso 1 1 calc R . .
H8C H 0.4274 0.6077 0.5123 0.050 Uiso 1 1 calc R . .
C9 C 0.3394(3) 0.54040(10) 0.5358(2) 0.0381(9) Uani 1 1 d . . .
H9A H 0.3310 0.5300 0.4735 0.057 Uiso 1 1 calc R . .
H9B H 0.3105 0.5621 0.5308 0.057 Uiso 1 1 calc R . .
H9C H 0.3053 0.5276 0.5806 0.057 Uiso 1 1 calc R . .
C10 C 0.4666(3) 0.48448(8) 0.6349(2) 0.0366(9) Uani 1 1 d . . .
H10A H 0.4364 0.4758 0.5742 0.055 Uiso 1 1 calc R . .
H10B H 0.4161 0.4854 0.6795 0.055 Uiso 1 1 calc R . .
H10C H 0.5217 0.4704 0.6607 0.055 Uiso 1 1 calc R . .
C11 C 0.6872(2) 0.66728(7) 0.8826(2) 0.0202(6) Uani 1 1 d . . .
C12 C 0.7037(2) 0.66004(8) 0.9799(2) 0.0244(7) Uani 1 1 d . . .
H12A H 0.7233 0.6389 1.0001 0.029 Uiso 1 1 calc R . .
C13 C 0.6913(2) 0.68373(8) 1.0459(2) 0.0286(7) Uani 1 1 d . . .
H13A H 0.7024 0.6789 1.1116 0.034 Uiso 1 1 calc R . .
C14 C 0.6628(2) 0.71439(8) 1.0165(2) 0.0302(8) Uani 1 1 d . . .
H14A H 0.6545 0.7306 1.0623 0.036 Uiso 1 1 calc R . .
C15 C 0.6459(3) 0.72196(8) 0.9210(2) 0.0317(8) Uani 1 1 d . . .
H15A H 0.6257 0.7431 0.9016 0.038 Uiso 1 1 calc R . .
C16 C 0.6587(2) 0.69849(7) 0.8542(2) 0.0251(7) Uani 1 1 d . . .
H16A H 0.6481 0.7036 0.7887 0.030 Uiso 1 1 calc R . .
C17 C 0.7006(2) 0.65433(7) 0.6851(2) 0.0192(6) Uani 1 1 d . . .
C18 C 0.7873(2) 0.66257(7) 0.6463(2) 0.0255(7) Uani 1 1 d . . .
H18A H 0.8507 0.6584 0.6807 0.031 Uiso 1 1 calc R . .
C19 C 0.7820(3) 0.67686(8) 0.5578(2) 0.0324(8) Uani 1 1 d . . .
H19A H 0.8415 0.6821 0.5310 0.039 Uiso 1 1 calc R . .
C20 C 0.6895(3) 0.68345(8) 0.5083(2) 0.0311(8) Uani 1 1 d . . .
H20A H 0.6860 0.6932 0.4475 0.037 Uiso 1 1 calc R . .
C21 C 0.6029(3) 0.67601(8) 0.5464(2) 0.0305(8) Uani 1 1 d . . .
H21A H 0.5399 0.6809 0.5124 0.037 Uiso 1 1 calc R . .
C22 C 0.6075(2) 0.66121(7) 0.6351(2) 0.0249(7) Uani 1 1 d . . .
H22A H 0.5478 0.6559 0.6614 0.030 Uiso 1 1 calc R . .
C23 C 0.8219(2) 0.61746(7) 0.8337(2) 0.0199(6) Uani 1 1 d . . .
C24 C 0.8322(2) 0.58429(8) 0.8220(2) 0.0268(7) Uani 1 1 d . . .
H24A H 0.7778 0.5719 0.7930 0.032 Uiso 1 1 calc R . .
C25 C 0.9224(3) 0.56930(9) 0.8529(3) 0.0381(8) Uani 1 1 d . . .
H25A H 0.9296 0.5467 0.8448 0.046 Uiso 1 1 calc R . .
C26 C 1.0010(3) 0.58717(10) 0.8951(3) 0.0392(9) Uani 1 1 d . . .
H26A H 1.0624 0.5768 0.9162 0.047 Uiso 1 1 calc R . .
C27 C 0.9917(2) 0.62003(10) 0.9072(2) 0.0365(9) Uani 1 1 d . . .
H27A H 1.0465 0.6322 0.9364 0.044 Uiso 1 1 calc R . .
C28 C 0.9025(2) 0.63518(8) 0.8768(2) 0.0272(7) Uani 1 1 d . . .
H28A H 0.8961 0.6578 0.8853 0.033 Uiso 1 1 calc R . .
C29 C 1.0194(2) 0.69182(7) 1.1620(2) 0.0226(7) Uani 1 1 d . . .
C30 C 1.0959(2) 0.71527(8) 1.1747(2) 0.0285(7) Uani 1 1 d . . .
H30A H 1.1358 0.7164 1.2341 0.034 Uiso 1 1 calc R . .
C31 C 1.1150(3) 0.73672(8) 1.1040(2) 0.0313(8) Uani 1 1 d . . .
H31A H 1.1676 0.7520 1.1157 0.038 Uiso 1 1 calc R . .
C32 C 1.0581(3) 0.73600(8) 1.0165(2) 0.0308(8) Uani 1 1 d . . .
H32A H 1.0708 0.7507 0.9678 0.037 Uiso 1 1 calc R . .
C33 C 0.9824(3) 0.71348(7) 1.0016(2) 0.0288(7) Uani 1 1 d . . .
H33A H 0.9426 0.7127 0.9421 0.035 Uiso 1 1 calc R . .
C34 C 0.9635(2) 0.69195(7) 1.0724(2) 0.0238(7) Uani 1 1 d . . .
H34A H 0.9109 0.6767 1.0598 0.029 Uiso 1 1 calc R . .
C35 C 0.9045(2) 0.64323(7) 1.2257(2) 0.0255(7) Uani 1 1 d . . .
C36 C 0.8246(3) 0.64049(8) 1.2798(3) 0.0346(8) Uani 1 1 d . . .
H36A H 0.8200 0.6554 1.3300 0.042 Uiso 1 1 calc R . .
C37 C 0.7512(3) 0.61670(10) 1.2630(3) 0.0464(10) Uani 1 1 d . . .
H37A H 0.6980 0.6156 1.3015 0.056 Uiso 1 1 calc R . .
C38 C 0.7559(3) 0.59461(9) 1.1901(3) 0.0498(11) Uani 1 1 d . . .
H38A H 0.7062 0.5783 1.1785 0.060 Uiso 1 1 calc R . .
C39 C 0.8330(3) 0.59652(8) 1.1348(3) 0.0412(10) Uani 1 1 d . . .
H39A H 0.8365 0.5817 1.0842 0.049 Uiso 1 1 calc R . .
C40 C 0.9065(3) 0.62022(8) 1.1531(2) 0.0325(8) Uani 1 1 d . . .
H40A H 0.9600 0.6208 1.1149 0.039 Uiso 1 1 calc R . .
C41 C 0.5000 0.70399(15) 1.2500 0.0454(14) Uani 1 2 d S . .
C42 C 0.5887(3) 0.72159(11) 1.2589(2) 0.0461(10) Uani 1 1 d . . .
H42 H 0.6508 0.7104 1.2652 0.055 Uiso 1 1 calc R . .
C43 C 0.5881(4) 0.75502(11) 1.2588(2) 0.0518(11) Uani 1 1 d . . .
H43 H 0.6496 0.7665 1.2650 0.062 Uiso 1 1 calc R . .
C44 C 0.5000 0.77174(16) 1.2500 0.0551(17) Uani 1 2 d S . .
H44 H 0.5000 0.7947 1.2500 0.066 Uiso 1 2 calc SR . .
C45 C 0.5000 0.66794(15) 1.2500 0.0677(19) Uani 1 2 d S . .
H45A H 0.5672 0.6601 1.2420 0.102 Uiso 0.50 1 calc PR . .
H45B H 0.4525 0.6601 1.1978 0.102 Uiso 0.50 1 calc PR . .
H45C H 0.4804 0.6601 1.3103 0.102 Uiso 0.50 1 calc PR . .
C46 C 1.0428(7) 0.5217(2) 1.0735(6) 0.0444(9) Uiso 0.50 1 d PD A 1
C47 C 1.1021(8) 0.5091(3) 1.0039(6) 0.0444(9) Uiso 0.50 1 d PD . 1
C48 C 0.9412(8) 0.5124(2) 1.0662(7) 0.0444(9) Uiso 0.50 1 d PD . 1
C49 C 1.0920(13) 0.5456(4) 1.1432(12) 0.0444(9) Uiso 0.25 1 d PD A 1
C50 C 0.9205(7) 0.5017(2) 1.0288(7) 0.0444(9) Uiso 0.50 1 d PD . 2
C51 C 0.9715(14) 0.4848(4) 0.9550(12) 0.0444(9) Uiso 0.25 1 d PD . 2
C52 C 0.9559(14) 0.5182(4) 1.0945(12) 0.0444(9) Uiso 0.25 1 d PD . 2
C53 C 1.1152(14) 0.5129(5) 1.0364(13) 0.0444(9) Uiso 0.25 1 d PD . 2
C54 C 1.0683(7) 0.5325(2) 1.1189(6) 0.0444(9) Uiso 0.50 1 d PD . 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
Cnt La1 O1 110.0 . .
Cnt La1 O1 104.5 2_656 .
O1 La1 O1 89.50(10) 2_656 .
O1 La1 C4 86.34(8) 2_656 .
O1 La1 C4 128.49(8) . .
O1 La1 C4 128.50(8) 2_656 2_656
O1 La1 C4 86.34(8) . 2_656
C4 La1 C4 133.68(13) . 2_656
O1 La1 C5 130.31(8) 2_656 2_656
O1 La1 C5 115.00(8) . 2_656
C4 La1 C5 106.22(9) . 2_656
C4 La1 C5 29.36(9) 2_656 2_656
O1 La1 C5 115.00(8) 2_656 .
O1 La1 C5 130.31(8) . .
C4 La1 C5 29.36(9) . .
C4 La1 C5 106.22(9) 2_656 .
C5 La1 C5 82.31(13) 2_656 .
O1 La1 C3 81.63(8) 2_656 .
O1 La1 C3 99.61(8) . .
C4 La1 C3 29.05(9) . .
C4 La1 C3 149.58(9) 2_656 .
C5 La1 C3 130.28(9) 2_656 .
C5 La1 C3 48.00(9) . .
O1 La1 C3 99.61(8) 2_656 2_656
O1 La1 C3 81.63(8) . 2_656
C4 La1 C3 149.58(9) . 2_656
C4 La1 C3 29.06(9) 2_656 2_656
C5 La1 C3 47.99(9) 2_656 2_656
C5 La1 C3 130.28(9) . 2_656
C3 La1 C3 178.27(13) . 2_656
O1 La1 C1 101.91(8) 2_656 2_656
O1 La1 C1 129.21(8) . 2_656
C4 La1 C1 101.76(9) . 2_656
C4 La1 C1 48.07(9) 2_656 2_656
C5 La1 C1 29.06(9) 2_656 2_656
C5 La1 C1 89.14(9) . 2_656
C3 La1 C1 130.81(9) . 2_656
C3 La1 C1 47.83(9) 2_656 2_656
O1 La1 C1 129.21(8) 2_656 .
O1 La1 C1 101.91(8) . .
C4 La1 C1 48.07(9) . .
C4 La1 C1 101.76(9) 2_656 .
C5 La1 C1 89.14(9) 2_656 .
C5 La1 C1 29.06(9) . .
C3 La1 C1 47.83(9) . .
C3 La1 C1 130.81(9) 2_656 .
C1 La1 C1 107.63(13) 2_656 .
O1 La1 C2 106.24(8) 2_656 .
O1 La1 C2 85.10(8) . .
C4 La1 C2 47.72(9) . .
C4 La1 C2 124.41(9) 2_656 .
C5 La1 C2 117.78(9) 2_656 .
C5 La1 C2 47.77(9) . .
C3 La1 C2 28.76(8) . .
C3 La1 C2 150.75(9) 2_656 .
C1 La1 C2 135.49(9) 2_656 .
C1 La1 C2 29.00(8) . .
O1 La1 C2 85.10(8) 2_656 2_656
O1 La1 C2 106.24(8) . 2_656
C4 La1 C2 124.41(9) . 2_656
C4 La1 C2 47.72(9) 2_656 2_656
C5 La1 C2 47.77(9) 2_656 2_656
C5 La1 C2 117.78(9) . 2_656
C3 La1 C2 150.75(9) . 2_656
C3 La1 C2 28.76(8) 2_656 2_656
C1 La1 C2 29.00(8) 2_656 2_656
C1 La1 C2 135.48(9) . 2_656
C2 La1 C2 164.27(12) . 2_656
O1 P1 C11 112.73(13) . .
O1 P1 C17 109.95(12) . .
C11 P1 C17 106.95(14) . .
O1 P1 C23 109.89(13) . .
C11 P1 C23 106.83(14) . .
C17 P1 C23 110.40(14) . .
P1 O1 La1 164.96(13) . .
C29 B1 C29 105.8(3) 2_757 .
C29 B1 C35 113.69(15) 2_757 2_757
C29 B1 C35 110.30(16) . 2_757
C29 B1 C35 110.31(16) 2_757 .
C29 B1 C35 113.69(15) . .
C35 B1 C35 103.2(3) 2_757 .
C5 C1 C2 107.9(3) . .
C5 C1 C6 127.1(3) . .
C2 C1 C6 124.9(3) . .
C5 C1 La1 75.03(17) . .
C2 C1 La1 76.41(17) . .
C6 C1 La1 117.68(19) . .
C3 C2 C1 108.0(3) . .
C3 C2 C7 125.1(3) . .
C1 C2 C7 126.0(3) . .
C3 C2 La1 74.68(16) . .
C1 C2 La1 74.59(17) . .
C7 C2 La1 125.04(19) . .
C4 C3 C2 108.1(3) . .
C4 C3 C8 125.6(3) . .
C2 C3 C8 125.9(3) . .
C4 C3 La1 73.99(16) . .
C2 C3 La1 76.56(16) . .
C8 C3 La1 121.7(2) . .
C3 C4 C5 108.4(3) . .
C3 C4 C9 126.3(3) . .
C5 C4 C9 125.1(3) . .
C3 C4 La1 76.96(16) . .
C5 C4 La1 76.37(16) . .
C9 C4 La1 117.2(2) . .
C1 C5 C4 107.5(3) . .
C1 C5 C10 128.1(3) . .
C4 C5 C10 123.4(3) . .
C1 C5 La1 75.91(16) . .
C4 C5 La1 74.27(16) . .
C10 C5 La1 124.4(2) . .
C16 C11 C12 119.3(3) . .
C16 C11 P1 122.2(2) . .
C12 C11 P1 118.5(2) . .
C13 C12 C11 119.9(3) . .
C14 C13 C12 119.9(3) . .
C13 C14 C15 121.0(3) . .
C16 C15 C14 119.6(3) . .
C15 C16 C11 120.2(3) . .
C18 C17 C22 119.6(3) . .
C18 C17 P1 122.5(2) . .
C22 C17 P1 117.8(2) . .
C19 C18 C17 120.3(3) . .
C18 C19 C20 119.8(3) . .
C21 C20 C19 120.7(3) . .
C20 C21 C22 119.9(3) . .
C21 C22 C17 119.6(3) . .
C24 C23 C28 119.2(3) . .
C24 C23 P1 118.7(2) . .
C28 C23 P1 122.0(2) . .
C25 C24 C23 119.9(3) . .
C26 C25 C24 120.1(4) . .
C25 C26 C27 120.7(3) . .
C26 C27 C28 119.8(3) . .
C27 C28 C23 120.4(3) . .
C34 C29 C30 115.0(3) . .
C34 C29 B1 125.4(3) . .
C30 C29 B1 119.6(2) . .
C31 C30 C29 122.7(3) . .
C30 C31 C32 120.5(3) . .
C33 C32 C31 118.4(3) . .
C32 C33 C34 121.0(3) . .
C33 C34 C29 122.5(3) . .
C36 C35 C40 115.4(3) . .
C36 C35 B1 124.5(3) . .
C40 C35 B1 119.7(3) . .
C35 C36 C37 122.5(4) . .
C38 C37 C36 120.1(4) . .
C39 C38 C37 119.3(4) . .
C38 C39 C40 120.0(4) . .
C39 C40 C35 122.8(4) . .
C42 C41 C42 116.9(6) . 2_657
C42 C41 C45 121.5(3) . .
C42 C41 C45 121.5(3) 2_657 .
C43 C42 C41 121.2(4) . .
C44 C43 C42 120.8(5) . .
C43 C44 C43 119.1(6) 2_657 .
C48 C46 C47 117.2(8) . .
C48 C46 C49 125.6(10) . .
C47 C46 C49 117.0(10) . .
C48 C47 C46 119.7(9) 5_767 .
C47 C48 C46 123.0(9) 5_767 .
C53 C50 C52 177.1(12) 5_767 .
C53 C50 C51 51.5(12) 5_767 .
C52 C50 C51 129.4(14) . .
C53 C50 C51 127.0(14) 5_767 5_767
C52 C50 C51 53.1(12) . 5_767
C51 C50 C51 77.0(11) . 5_767
C53 C51 C52 153(2) 5_767 5_767
C53 C51 C54 79.1(14) 5_767 5_767
C52 C51 C54 77.2(13) 5_767 5_767
C53 C51 C50 49.9(12) 5_767 .
C52 C51 C50 151.4(17) 5_767 .
C54 C51 C50 129.1(15) 5_767 .
C53 C51 C50 150.4(18) 5_767 5_767
C52 C51 C50 49.6(11) 5_767 5_767
C54 C51 C50 126.8(15) 5_767 5_767
C50 C51 C50 103.0(11) . 5_767
C53 C51 C51 101.8(19) 5_767 5_767
C52 C51 C51 99.2(18) 5_767 5_767
C54 C51 C51 170.3(18) 5_767 5_767
C50 C51 C51 52.9(10) . 5_767
C50 C51 C51 50.1(9) 5_767 5_767
C50 C52 C51 77.3(13) . 5_767
C50 C52 C54 130.3(15) . .
C51 C52 C54 53.1(11) 5_767 .
C50 C53 C51 78.6(14) 5_767 5_767
C50 C53 C54 132.9(15) 5_767 .
C51 C53 C54 54.3(12) 5_767 .
C51 C54 C53 46.6(11) 5_767 .
C51 C54 C52 49.7(11) 5_767 .
C53 C54 C52 95.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 Cnt 2.554 .
La1 O1 2.398(2) .
La1 C4 2.791(3) .
La1 C5 2.818(3) .
La1 C3 2.829(3) .
La1 C1 2.829(3) .
La1 C2 2.852(3) .
P1 O1 1.514(2) .
P1 C11 1.794(3) .
P1 C17 1.794(3) .
P1 C23 1.795(3) .
B1 C29 1.636(4) .
B1 C35 1.650(4) .
C1 C5 1.417(4) .
C1 C2 1.423(4) .
C1 C6 1.508(4) .
C2 C3 1.411(4) .
C2 C7 1.511(4) .
C3 C4 1.410(4) .
C3 C8 1.505(4) .
C4 C5 1.422(4) .
C4 C9 1.502(4) .
C5 C10 1.505(4) .
C11 C16 1.395(4) .
C11 C12 1.408(4) .
C12 C13 1.380(4) .
C13 C14 1.378(5) .
C14 C15 1.386(5) .
C15 C16 1.382(4) .
C17 C18 1.388(4) .
C17 C22 1.398(4) .
C18 C19 1.384(4) .
C19 C20 1.386(5) .
C20 C21 1.375(5) .
C21 C22 1.397(4) .
C23 C24 1.392(4) .
C23 C28 1.394(4) .
C24 C25 1.389(4) .
C25 C26 1.373(5) .
C26 C27 1.379(5) .
C27 C28 1.381(5) .
C29 C34 1.404(4) .
C29 C30 1.412(4) .
C30 C31 1.386(4) .
C31 C32 1.387(5) .
C32 C33 1.380(5) .
C33 C34 1.388(4) .
C35 C36 1.395(5) .
C35 C40 1.406(4) .
C36 C37 1.397(5) .
C37 C38 1.389(6) .
C38 C39 1.372(6) .
C39 C40 1.396(5) .
C41 C42 1.393(5) .
C41 C42 1.393(5) 2_657
C41 C45 1.492(8) .
C42 C43 1.384(6) .
C43 C44 1.367(5) .
C44 C43 1.367(6) 2_657
C46 C48 1.413(14) .
C46 C47 1.438(14) .
C46 C49 1.501(18) .
C47 C48 1.412(11) 5_767
C48 C47 1.412(11) 5_767
C50 C53 1.164(18) 5_767
C50 C52 1.211(18) .
C50 C51 1.49(2) .
C50 C51 1.55(2) 5_767
C51 C53 1.19(3) 5_767
C51 C52 1.27(3) 5_767
C51 C54 1.332(18) 5_767
C51 C50 1.55(2) 5_767
C51 C51 1.89(3) 5_767
C52 C51 1.27(3) 5_767
C52 C54 1.62(2) .
C53 C50 1.164(18) 5_767
C53 C51 1.19(3) 5_767
C53 C54 1.61(2) .
C54 C51 1.332(18) 5_767
