#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:34:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178876 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/05/4110584.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_4110584
loop_
_publ_author_name
'Lai Feng'
'Takahiro Tsuchiya'
'Takatsugu Wakahara'
'Tsukasa Nakahodo'
'Qiuyue Piao'
'Yutaka Maeda'
'Takeshi Akasaka'
'Tatsuhisa Kato'
'Kenji Yoza'
'Ernst Horn'
'Naomi Mizorogi'
'Shigeru Nagase'
_publ_section_title
;
 Synthesis and Characterization of a Bisadduct of La@C82
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5990
_journal_page_last               5991
_journal_paper_doi               10.1021/ja058390i
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C102 H36 La O8'
_chemical_formula_weight         1528.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.266(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0174(17)
_cell_length_b                   15.7760(14)
_cell_length_c                   21.8635(14)
_cell_measurement_temperature    90(2)
_cell_volume                     6023.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77433
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.8978
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         14381
_refine_ls_number_restraints     1013
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1051P)²+15.7425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                10645
_reflns_number_total             14381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058390isi20051211_035652.cif
_cod_data_source_block           p21c
_cod_original_cell_volume        6023.1(8)
_cod_database_code               4110584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O8 O 0.00158(18) 0.3283(2) 0.13480(15) 0.0366(7) Uani 1 1 d U . .
O6 O -0.11734(18) 0.1496(2) 0.32581(18) 0.0411(8) Uani 1 1 d U . .
C5 C 0.1527(2) 0.0973(2) 0.4554(2) 0.0273(8) Uani 1 1 d U . .
C7 C 0.1399(2) 0.2623(3) 0.3181(2) 0.0266(8) Uani 1 1 d U . .
C8 C 0.1204(2) 0.1670(2) 0.4050(2) 0.0245(7) Uani 1 1 d U . .
C12 C 0.1393(2) 0.3371(2) 0.3621(2) 0.0249(7) Uani 1 1 d U . .
C13 C 0.0789(2) 0.2407(2) 0.4188(2) 0.0258(7) Uani 1 1 d U . .
C14 C 0.2512(2) 0.1778(3) 0.3385(2) 0.0301(8) Uani 1 1 d U . .
C15 C 0.3587(3) 0.0259(3) 0.6370(3) 0.0396(10) Uani 1 1 d U . .
C17 C 0.1591(2) 0.1035(3) 0.5227(2) 0.0313(8) Uani 1 1 d U B .
C20 C 0.1086(2) 0.2477(3) 0.4980(2) 0.0298(8) Uani 1 1 d U B .
C21 C 0.2027(2) 0.1268(3) 0.3564(2) 0.0280(8) Uani 1 1 d U . .
C22 C 0.2065(3) 0.0427(2) 0.4502(2) 0.0325(9) Uani 1 1 d U B .
C23 C 0.2613(2) 0.3281(3) 0.3313(2) 0.0311(8) Uani 1 1 d U . .
C25 C 0.1930(3) 0.3518(3) 0.5923(3) 0.0372(9) Uani 1 1 d U B .
C27 C -0.0454(2) 0.1528(3) 0.3778(2) 0.0328(9) Uani 1 1 d U . .
C29 C 0.3426(3) 0.3177(3) 0.3603(2) 0.0315(8) Uani 1 1 d U . .
C30 C 0.1449(2) 0.1790(2) 0.35699(19) 0.0230(7) Uani 1 1 d U . .
C31 C 0.1889(2) 0.4110(3) 0.3743(2) 0.0302(8) Uani 1 1 d U . .
C32 C 0.2473(3) 0.4075(3) 0.3556(2) 0.0323(9) Uani 1 1 d U . .
O7 O 0.0145(2) 0.1261(2) 0.21951(19) 0.0557(10) Uani 1 1 d U . .
C34 C 0.3772(3) 0.3956(3) 0.3944(2) 0.0334(9) Uani 1 1 d U . .
C37 C 0.3453(3) 0.2138(3) 0.7285(2) 0.0404(10) Uani 1 1 d U . .
C39 C 0.4112(3) 0.0132(3) 0.5542(3) 0.0414(10) Uani 1 1 d U . .
C41 C 0.2855(3) 0.5196(3) 0.5383(3) 0.0355(9) Uani 1 1 d U . .
O5 O -0.0622(3) 0.2977(2) 0.4357(3) 0.0659(11) Uani 1 1 d U A .
C46 C 0.1346(2) 0.3326(3) 0.5227(2) 0.0333(9) Uani 1 1 d U . .
C48 C -0.0097(2) 0.2359(3) 0.3715(2) 0.0331(9) Uani 1 1 d U . .
H69 H -0.0208 0.2405 0.3218 0.040 Uiso 1 1 calc R . .
C49 C 0.1087(2) 0.3250(2) 0.4053(2) 0.0266(8) Uani 1 1 d U . .
C50 C 0.4771(3) 0.4612(3) 0.5067(2) 0.0362(9) Uani 1 1 d U . .
C51 C 0.0666(3) 0.3317(3) 0.1951(2) 0.0340(9) Uani 1 1 d U . .
C54 C 0.3311(3) 0.1652(3) 0.3723(2) 0.0343(9) Uani 1 1 d U . .
C56 C 0.2216(3) 0.2812(3) 0.6399(2) 0.0374(9) Uani 1 1 d U . .
C57 C 0.3343(3) 0.4973(3) 0.4557(2) 0.0327(9) Uani 1 1 d U . .
C58 C 0.0605(3) 0.1759(3) 0.2082(2) 0.0387(10) Uani 1 1 d U . .
C59 C 0.3214(3) 0.1311(3) 0.6986(2) 0.0377(10) Uani 1 1 d U B .
C60 C 0.5354(3) 0.4143(3) 0.6358(2) 0.0393(10) Uani 1 1 d U . .
C62 C 0.2800(3) 0.0201(3) 0.5780(2) 0.0362(9) Uani 1 1 d U B .
C63 C 0.4865(3) 0.1676(3) 0.4831(2) 0.0354(9) Uani 1 1 d U B .
C64 C 0.1958(3) 0.1988(3) 0.6162(2) 0.0351(9) Uani 1 1 d U B .
C69 C 0.4213(3) 0.0220(3) 0.6237(3) 0.0412(10) Uani 1 1 d U B .
C71 C 0.2989(3) 0.2863(3) 0.6998(2) 0.0397(10) Uani 1 1 d U B .
C73 C 0.0677(2) 0.2618(3) 0.2435(2) 0.0304(8) Uani 1 1 d U . .
H70 H 0.0216 0.2693 0.2495 0.036 Uiso 1 1 calc R . .
C75 C 0.3782(3) 0.0762(3) 0.6974(2) 0.0403(10) Uani 1 1 d U B .
C77 C 0.3346(3) 0.0025(3) 0.4981(3) 0.0382(10) Uani 1 1 d U B .
C78 C 0.2262(3) 0.4775(3) 0.5443(3) 0.0375(10) Uani 1 1 d U . .
C80 C 0.1281(2) 0.3806(3) 0.4639(2) 0.0303(8) Uani 1 1 d U . .
C207 C 0.3785(2) 0.2388(3) 0.3833(2) 0.0309(8) Uani 1 1 d U . .
C83 C 0.3125(3) 0.0388(3) 0.4313(2) 0.0357(9) Uani 1 1 d U . .
C86 C 0.1402(2) 0.1824(3) 0.5437(2) 0.0319(9) Uani 1 1 d U . .
C87 C 0.4232(3) 0.5092(3) 0.5816(2) 0.0360(9) Uani 1 1 d U . .
C89 C 0.4780(3) 0.3747(4) 0.7305(2) 0.0450(11) Uani 1 1 d U . .
C90 C 0.4573(3) 0.2400(3) 0.4405(2) 0.0333(9) Uani 1 1 d U . .
C91 C 0.4494(3) 0.3964(3) 0.4486(2) 0.0343(9) Uani 1 1 d U . .
C93 C 0.2321(3) 0.0591(3) 0.4012(2) 0.0328(9) Uani 1 1 d U B .
C94 C 0.3175(3) 0.4494(3) 0.3946(2) 0.0335(9) Uani 1 1 d U . .
C95 C 0.5409(3) 0.1756(3) 0.5573(3) 0.0384(10) Uani 1 1 d U . .
C96 C 0.1715(3) 0.4512(3) 0.4741(2) 0.0346(9) Uani 1 1 d U . .
C98 C -0.0097(3) 0.3948(3) 0.0839(2) 0.0397(10) Uani 1 1 d U . .
H9 H 0.0281 0.3886 0.0673 0.048 Uiso 1 1 calc R . .
H10 H -0.0031 0.4514 0.1056 0.048 Uiso 1 1 calc R . .
C100 C 0.5416(2) 0.3271(3) 0.5468(2) 0.0356(9) Uani 1 1 d U . .
C101 C 0.3617(3) 0.0921(3) 0.4185(2) 0.0343(9) Uani 1 1 d U B .
C102 C 0.2731(3) 0.5110(3) 0.4685(2) 0.0353(9) Uani 1 1 d U . .
C110 C 0.5308(3) 0.4059(3) 0.5700(2) 0.0366(9) Uani 1 1 d U B .
C111 C 0.4843(3) 0.4671(3) 0.6427(2) 0.0380(10) Uani 1 1 d U B .
C115 C 0.2017(2) 0.4683(2) 0.4283(2) 0.0326(9) Uani 1 1 d U . .
C116 C 0.4898(3) 0.3196(3) 0.4718(2) 0.0340(9) Uani 1 1 d U B .
C124 C 0.4233(3) 0.3330(3) 0.7442(2) 0.0408(10) Uani 1 1 d U B .
C125 C 0.3192(3) 0.4293(3) 0.6625(2) 0.0397(10) Uani 1 1 d U . .
C126 C 0.5637(3) 0.1954(3) 0.6935(3) 0.0420(11) Uani 1 1 d U . .
C129 C 0.3594(3) 0.5190(3) 0.5938(3) 0.0385(10) Uani 1 1 d U B .
C130 C 0.4833(3) 0.1888(4) 0.7547(2) 0.0479(12) Uani 1 1 d U . .
C131 C 0.2233(3) 0.0685(3) 0.5833(2) 0.0339(9) Uani 1 1 d U . .
C134 C 0.2707(3) 0.0056(3) 0.5109(3) 0.0375(10) Uani 1 1 d U . .
C135 C 0.2167(2) 0.2592(3) 0.3183(2) 0.0270(8) Uani 1 1 d U . .
C148 C 0.5636(3) 0.3401(4) 0.6823(2) 0.0431(11) Uani 1 1 d U B .
C150 C 0.4577(3) 0.1049(3) 0.7248(3) 0.0482(12) Uani 1 1 d U B .
C151 C 0.2403(3) 0.4272(3) 0.6028(2) 0.0365(9) Uani 1 1 d U B .
C153 C 0.4404(3) 0.0956(3) 0.4735(3) 0.0383(10) Uani 1 1 d U . .
C154 C 0.4121(3) 0.4974(3) 0.5148(2) 0.0338(9) Uani 1 1 d U . .
C155 C 0.4632(3) 0.0554(3) 0.5391(3) 0.0399(10) Uani 1 1 d U B .
C160 C 0.3447(3) 0.3590(3) 0.7092(2) 0.0412(10) Uani 1 1 d U B .
C161 C 0.4261(3) 0.2417(4) 0.7573(2) 0.0462(11) Uani 1 1 d U B .
C163 C 0.3758(3) 0.4764(3) 0.6570(2) 0.0396(10) Uani 1 1 d U B .
C167 C 0.2447(3) 0.1258(3) 0.6419(2) 0.0365(9) Uani 1 1 d U B .
C168 C 0.5365(3) 0.3223(3) 0.7296(2) 0.0420(10) Uani 1 1 d U B .
C170 C 0.5351(3) 0.2319(4) 0.7388(2) 0.0457(11) Uani 1 1 d U B .
C174 C 0.5650(2) 0.2540(3) 0.5883(3) 0.0402(10) Uani 1 1 d U B .
C176 C 0.4832(3) 0.0706(3) 0.6766(3) 0.0461(11) Uani 1 1 d U . .
C177 C -0.1626(3) 0.0755(3) 0.3241(3) 0.0449(11) Uani 1 1 d U . .
H11 H -0.1668 0.0732 0.3674 0.054 Uiso 1 1 calc R . .
H12 H -0.1376 0.0227 0.3211 0.054 Uiso 1 1 calc R . .
C180 C 0.5791(3) 0.2639(3) 0.6610(3) 0.0424(11) Uani 1 1 d U B .
C181 C 0.4547(3) 0.4472(3) 0.6884(2) 0.0424(10) Uani 1 1 d U B .
C188 C 0.5344(3) 0.1155(3) 0.6594(3) 0.0464(11) Uani 1 1 d U B .
C189 C -0.0884(3) 0.3851(3) 0.0247(3) 0.0467(12) Uani 1 1 d U . .
H13 H -0.0938 0.3292 0.0032 0.070 Uiso 1 1 calc R . .
H14 H -0.0984 0.4293 -0.0102 0.070 Uiso 1 1 calc R . .
H15 H -0.1251 0.3904 0.0420 0.070 Uiso 1 1 calc R . .
C191 C -0.0478(3) 0.3103(3) 0.3852(3) 0.0471(12) Uani 1 1 d U . .
C194 C 0.5263(3) 0.1051(3) 0.5923(3) 0.0449(11) Uani 1 1 d U B .
C198 C 0.0178(5) -0.0145(4) 0.2557(3) 0.0716(19) Uani 1 1 d U . .
H16 H 0.0634 0.0003 0.3000 0.107 Uiso 1 1 calc R . .
H17 H 0.0203 -0.0743 0.2450 0.107 Uiso 1 1 calc R . .
H18 H -0.0281 -0.0047 0.2600 0.107 Uiso 1 1 calc R . .
C200 C -0.2388(3) 0.0838(4) 0.2623(4) 0.0669(18) Uani 1 1 d U . .
H19 H -0.2641 0.1345 0.2672 0.100 Uiso 1 1 calc R . .
H20 H -0.2695 0.0336 0.2584 0.100 Uiso 1 1 calc R . .
H21 H -0.2337 0.0889 0.2202 0.100 Uiso 1 1 calc R . .
C201 C 0.0146(5) 0.0366(4) 0.2011(3) 0.0755(19) Uani 1 1 d U . .
H22 H -0.0324 0.0235 0.1565 0.091 Uiso 1 1 calc R . .
H23 H 0.0595 0.0248 0.1948 0.091 Uiso 1 1 calc R . .
C204 C -0.0941(6) 0.3683(6) 0.4547(5) 0.104(3) Uani 1 1 d U . .
H74 H -0.0730 0.4222 0.4483 0.124 Uiso 0.464(17) 1 calc PR A 4
H75 H -0.1504 0.3695 0.4246 0.124 Uiso 0.464(17) 1 calc PR A 4
H76 H -0.1202 0.3480 0.4804 0.124 Uiso 0.536(17) 1 calc PR A 5
H77 H -0.1319 0.3986 0.4121 0.124 Uiso 0.536(17) 1 calc PR A 5
C205 C -0.0231(11) 0.4323(13) 0.5048(10) 0.115(7) Uani 0.536(17) 1 d PU A 5
H26 H 0.0249 0.4002 0.5277 0.172 Uiso 0.536(17) 1 calc PR A 5
H27 H -0.0330 0.4574 0.5406 0.172 Uiso 0.536(17) 1 calc PR A 5
H28 H -0.0189 0.4774 0.4760 0.172 Uiso 0.536(17) 1 calc PR A 5
La1 La 0.38425(3) 0.20354(3) 0.627617(19) 0.03237(17) Uani 0.752(2) 1 d PU B 1
La2 La 0.4166(11) 0.2379(16) 0.6412(7) 0.064(3) Uani 0.0334(19) 1 d PU B 2
La3 La 0.4375(3) 0.3070(3) 0.6025(3) 0.077(2) Uani 0.0854(15) 1 d PU B 3
La4 La 0.4278(4) 0.1911(4) 0.6046(4) 0.109(3) Uani 0.0905(19) 1 d PU B 4
O1 O -0.01413(18) 0.0998(2) 0.42166(18) 0.0412(8) Uani 1 1 d U . .
O2 O 0.0937(2) 0.1567(3) 0.1776(2) 0.0598(10) Uani 1 1 d U . .
O3 O 0.1161(2) 0.3837(2) 0.20926(17) 0.0490(9) Uani 1 1 d U . .
O4 O -0.0587(3) 0.3755(3) 0.3543(4) 0.098(2) Uani 1 1 d U . .
C4AS C 0.2343(8) 0.7397(11) 0.3869(8) 0.095(4) Uani 0.584(6) 1 d PDU C 5
H78 H 0.2675 0.7139 0.3701 0.114 Uiso 0.584(6) 1 calc PR C 5
H79 H 0.1984 0.6940 0.3828 0.114 Uiso 0.584(6) 1 calc PR C 5
C3BS C 0.3183(8) 0.7643(10) 0.5885(7) 0.063(3) Uani 0.416(6) 1 d PDU C 4
H31 H 0.3403 0.8221 0.5971 0.075 Uiso 0.416(6) 1 calc PR C 4
H32 H 0.3602 0.7222 0.6047 0.075 Uiso 0.416(6) 1 calc PR C 4
C2BS C 0.2671(5) 0.7502(8) 0.6264(4) 0.031(2) Uani 0.416(6) 1 d PDU C 4
H33 H 0.2813 0.7983 0.6595 0.037 Uiso 0.416(6) 1 calc PR C 4
H34 H 0.2141 0.7621 0.5890 0.037 Uiso 0.416(6) 1 calc PR C 4
C1BS C 0.2587(10) 0.6790(14) 0.6647(11) 0.108(7) Uani 0.416(6) 1 d PDU C 4
H57 H 0.2221 0.6939 0.6806 0.163 Uiso 0.416(6) 1 calc PR C 4
H58 H 0.3084 0.6658 0.7054 0.163 Uiso 0.416(6) 1 calc PR C 4
H59 H 0.2399 0.6293 0.6339 0.163 Uiso 0.416(6) 1 calc PR C 4
C1AS C 0.2516(7) 0.9350(10) 0.2556(7) 0.084(4) Uani 0.584(6) 1 d PDU C 5
H60 H 0.3015 0.9256 0.2587 0.126 Uiso 0.584(6) 1 calc PR C 5
H61 H 0.2520 0.9894 0.2775 0.126 Uiso 0.584(6) 1 calc PR C 5
H62 H 0.2116 0.9358 0.2063 0.126 Uiso 0.584(6) 1 calc PR C 5
C2AS C 0.2336(9) 0.8563(14) 0.2977(11) 0.133(6) Uani 0.584(6) 1 d PDU C 5
H41 H 0.2483 0.8085 0.2774 0.160 Uiso 0.584(6) 1 calc PR C 5
H42 H 0.2793 0.8646 0.3443 0.160 Uiso 0.584(6) 1 calc PR C 5
C4BS C 0.2587(11) 0.7511(13) 0.5103(11) 0.089(4) Uani 0.416(6) 1 d PDU C 4
H43 H 0.2093 0.7711 0.5050 0.107 Uiso 0.416(6) 1 calc PR C 4
H44 H 0.2537 0.6890 0.5031 0.107 Uiso 0.416(6) 1 calc PR C 4
C5AS C 0.3053(8) 0.7456(10) 0.4917(9) 0.099(4) Uani 0.584(6) 1 d PDU C 5
H80 H 0.2640 0.7427 0.5042 0.118 Uiso 0.584(6) 1 calc PR C 5
H81 H 0.3229 0.6861 0.4965 0.118 Uiso 0.584(6) 1 calc PR C 5
C3AS C 0.1817(13) 0.8002(15) 0.3246(12) 0.139(5) Uani 0.584(6) 1 d PDU C 5
H47 H 0.1542 0.8395 0.3401 0.167 Uiso 0.584(6) 1 calc PR C 5
H48 H 0.1431 0.7662 0.2851 0.167 Uiso 0.584(6) 1 calc PR C 5
C6AS C 0.3706(5) 0.7745(6) 0.5679(4) 0.045(2) Uani 0.584(6) 1 d PDU C 5
H63 H 0.3704 0.7366 0.6034 0.067 Uiso 0.584(6) 1 calc PR C 5
H64 H 0.3606 0.8327 0.5769 0.067 Uiso 0.584(6) 1 calc PR C 5
H65 H 0.4206 0.7718 0.5701 0.067 Uiso 0.584(6) 1 calc PR C 5
C6BS C 0.1802(18) 0.763(2) 0.3588(14) 0.120(6) Uani 0.416(6) 1 d PDU C 4
H66 H 0.1862 0.7899 0.3214 0.180 Uiso 0.416(6) 1 calc PR C 4
H67 H 0.1333 0.7838 0.3574 0.180 Uiso 0.416(6) 1 calc PR C 4
H68 H 0.1768 0.7014 0.3522 0.180 Uiso 0.416(6) 1 calc PR C 4
C5BS C 0.2636(12) 0.7889(14) 0.4447(12) 0.095(4) Uani 0.416(6) 1 d PDU C 4
H55 H 0.3105 0.7670 0.4458 0.114 Uiso 0.416(6) 1 calc PR C 4
H56 H 0.2684 0.8513 0.4496 0.114 Uiso 0.416(6) 1 calc PR C 4
La5 La 0.4009(7) 0.2866(9) 0.6390(5) 0.063(3) Uani 0.0380(17) 1 d PU B 5
C208 C -0.0757(15) 0.3591(13) 0.5229(9) 0.120(8) Uani 0.464(17) 1 d PU A 4
H71 H -0.0961 0.4070 0.5371 0.179 Uiso 0.464(17) 1 calc PR A 4
H72 H -0.0198 0.3573 0.5523 0.179 Uiso 0.464(17) 1 calc PR A 4
H73 H -0.0977 0.3062 0.5286 0.179 Uiso 0.464(17) 1 calc PR A 4
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'
O O 0.0106 0.0060 '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_3
C51 O8 C98 116.0(3) .
C27 O6 C177 116.6(4) .
C17 C5 C22 115.8(4) .
C17 C5 C8 120.8(4) .
C22 C5 C8 117.8(4) .
C12 C7 C135 109.8(3) .
C12 C7 C30 109.2(3) .
C135 C7 C30 100.2(3) .
C12 C7 C73 111.9(3) .
C135 C7 C73 114.7(3) .
C30 C7 C73 110.4(3) .
C30 C8 C5 119.2(4) .
C30 C8 C13 118.2(3) .
C5 C8 C13 120.2(3) .
C49 C12 C31 118.5(4) .
C49 C12 C7 118.1(3) .
C31 C12 C7 121.1(3) .
C20 C13 C8 109.0(3) .
C20 C13 C49 100.4(3) .
C8 C13 C49 108.6(3) .
C20 C13 C48 115.9(3) .
C8 C13 C48 112.4(3) .
C49 C13 C48 109.7(3) .
C54 C14 C135 122.9(4) .
C54 C14 C21 121.1(4) .
C135 C14 C21 107.3(4) .
C69 C15 C75 110.2(5) .
C69 C15 C62 119.5(4) .
C75 C15 C62 122.6(4) .
C69 C15 La1 79.8(3) .
C75 C15 La1 62.9(2) .
C62 C15 La1 98.6(2) .
C5 C17 C131 121.3(4) .
C5 C17 C86 119.0(4) .
C131 C17 C86 107.2(4) .
C86 C20 C46 118.5(4) .
C86 C20 C13 123.9(4) .
C46 C20 C13 111.0(3) .
C93 C21 C30 120.5(4) .
C93 C21 C14 120.9(4) .
C30 C21 C14 109.5(4) .
C93 C22 C5 121.0(4) .
C93 C22 C134 106.3(4) .
C5 C22 C134 122.6(4) .
C135 C23 C29 119.4(4) .
C135 C23 C32 123.4(4) .
C29 C23 C32 108.6(4) .
C46 C25 C56 115.8(4) .
C46 C25 C151 117.9(4) .
C56 C25 C151 121.1(4) .
O1 C27 O6 125.8(4) .
O1 C27 C48 125.9(4) .
O6 C27 C48 108.3(4) .
C207 C29 C34 123.0(4) .
C207 C29 C23 122.1(4) .
C34 C29 C23 106.6(4) .
C8 C30 C21 121.5(3) .
C8 C30 C7 126.2(3) .
C21 C30 C7 108.7(3) .
C115 C31 C32 115.5(4) .
C115 C31 C12 119.4(4) .
C32 C31 C12 119.8(4) .
C94 C32 C31 122.1(4) .
C94 C32 C23 108.4(4) .
C31 C32 C23 118.6(4) .
C58 O7 C201 115.1(5) .
C91 C34 C29 120.2(4) .
C91 C34 C94 121.2(4) .
C29 C34 C94 108.2(4) .
C71 C37 C59 122.2(4) .
C71 C37 C161 107.0(4) .
C59 C37 C161 121.1(5) .
C71 C37 La1 94.4(3) .
C59 C37 La1 74.7(2) .
C161 C37 La1 71.0(2) .
C71 C37 La2 91.8(5) .
C59 C37 La2 89.0(6) .
C161 C37 La2 57.3(4) .
La1 C37 La2 15.4(5) .
C71 C37 La5 76.6(4) .
C59 C37 La5 101.8(3) .
C161 C37 La5 58.4(3) .
La1 C37 La5 27.4(3) .
La2 C37 La5 16.2(4) .
C155 C39 C77 117.4(4) .
C155 C39 C69 117.7(5) .
C77 C39 C69 117.1(4) .
C155 C39 La4 71.2(3) .
C77 C39 La4 107.9(3) .
C69 C39 La4 65.5(3) .
C129 C41 C78 120.0(4) .
C129 C41 C102 119.3(4) .
C78 C41 C102 109.7(4) .
C191 O5 C204 116.4(6) .
C25 C46 C20 123.7(4) .
C25 C46 C80 120.6(4) .
C20 C46 C80 107.2(4) .
C191 C48 C27 110.2(4) .
C191 C48 C13 110.7(4) .
C27 C48 C13 114.4(3) .
C12 C49 C80 120.8(4) .
C12 C49 C13 126.7(3) .
C80 C49 C13 108.4(3) .
C154 C50 C91 111.8(4) .
C154 C50 C110 111.8(4) .
C91 C50 C110 100.3(4) .
C154 C50 C50 109.2(5) 3_666
C91 C50 C50 111.4(4) 3_666
C110 C50 C50 112.2(4) 3_666
O3 C51 O8 124.6(4) .
O3 C51 C73 125.8(4) .
O8 C51 C73 109.6(4) .
C14 C54 C207 117.3(4) .
C14 C54 C101 117.4(4) .
C207 C54 C101 120.2(4) .
C64 C56 C25 120.5(4) .
C64 C56 C71 114.9(4) .
C25 C56 C71 118.6(4) .
C102 C57 C94 116.1(4) .
C102 C57 C154 118.8(4) .
C94 C57 C154 119.4(4) .
O2 C58 O7 125.9(5) .
O2 C58 C73 124.6(4) .
O7 C58 C73 109.5(4) .
C167 C59 C37 115.3(4) .
C167 C59 C75 118.3(4) .
C37 C59 C75 117.6(4) .
C167 C59 La1 97.7(2) .
C37 C59 La1 74.3(2) .
C75 C59 La1 69.4(2) .
C111 C60 C110 119.1(4) .
C111 C60 C148 117.3(4) .
C110 C60 C148 116.4(5) .
C111 C60 La3 85.5(3) .
C110 C60 La3 89.2(3) .
C148 C60 La3 68.4(3) .
C134 C62 C131 118.1(4) .
C134 C62 C15 117.6(4) .
C131 C62 C15 116.8(4) .
C90 C63 C153 121.6(4) .
C90 C63 C95 120.7(4) .
C153 C63 C95 108.4(4) .
C56 C64 C167 122.8(4) .
C56 C64 C86 121.2(4) .
C167 C64 C86 107.3(4) .
C15 C69 C176 108.3(5) .
C15 C69 C39 122.6(5) .
C176 C69 C39 121.4(5) .
C15 C69 La4 95.9(3) .
C176 C69 La4 60.7(3) .
C39 C69 La4 85.7(3) .
C15 C69 La1 72.2(3) .
C176 C69 La1 65.9(3) .
C39 C69 La1 102.4(3) .
La4 C69 La1 24.2(2) .
C37 C71 C160 110.6(5) .
C37 C71 C56 122.1(4) .
C160 C71 C56 120.0(5) .
C37 C71 La5 75.5(4) .
C160 C71 La5 61.3(3) .
C56 C71 La5 105.1(3) .
C37 C71 La1 58.8(2) .
C160 C71 La1 86.3(3) .
C56 C71 La1 97.1(3) .
La5 C71 La1 25.4(3) .
C51 C73 C58 109.0(4) .
C51 C73 C7 114.4(3) .
C58 C73 C7 109.9(3) .
C15 C75 C59 119.5(4) .
C15 C75 C150 107.5(4) .
C59 C75 C150 121.0(5) .
C15 C75 La1 87.5(3) .
C59 C75 La1 78.9(2) .
C150 C75 La1 69.1(2) .
C15 C75 La2 95.7(5) .
C59 C75 La2 82.1(5) .
C150 C75 La2 58.5(4) .
La1 C75 La2 11.8(3) .
C83 C77 C39 119.9(4) .
C83 C77 C134 109.0(4) .
C39 C77 C134 120.8(4) .
C151 C78 C41 122.7(4) .
C151 C78 C96 121.0(4) .
C41 C78 C96 105.6(4) .
C96 C80 C49 121.1(4) .
C96 C80 C46 120.7(4) .
C49 C80 C46 109.9(4) .
C29 C207 C54 118.3(4) .
C29 C207 C90 116.5(4) .
C54 C207 C90 120.0(4) .
C101 C83 C77 122.8(4) .
C101 C83 C93 120.2(4) .
C77 C83 C93 105.9(4) .
C20 C86 C17 121.6(4) .
C20 C86 C64 120.1(4) .
C17 C86 C64 108.8(4) .
C154 C87 C129 120.9(4) .
C154 C87 C111 122.6(4) .
C129 C87 C111 107.6(4) .
C181 C89 C124 118.2(5) .
C181 C89 C168 118.1(4) .
C124 C89 C168 116.7(5) .
C181 C89 La5 93.2(5) .
C124 C89 La5 69.3(4) .
C168 C89 La5 81.1(5) .
C181 C89 La3 78.9(3) .
C124 C89 La3 99.2(3) .
C168 C89 La3 66.1(3) .
La5 C89 La3 29.9(3) .
C181 C89 La2 106.5(4) .
C124 C89 La2 70.5(5) .
C168 C89 La2 68.0(5) .
La5 C89 La2 15.5(4) .
La3 C89 La2 33.0(3) .
C63 C90 C116 116.9(4) .
C63 C90 C207 118.9(4) .
C116 C90 C207 118.2(4) .
C34 C91 C116 119.3(4) .
C34 C91 C50 122.7(4) .
C116 C91 C50 111.7(4) .
C21 C93 C22 119.7(4) .
C21 C93 C83 119.3(4) .
C22 C93 C83 110.4(4) .
C32 C94 C57 121.8(4) .
C32 C94 C34 107.6(4) .
C57 C94 C34 119.3(4) .
C174 C95 C63 121.3(4) .
C174 C95 C194 122.5(5) .
C63 C95 C194 106.6(4) .
C174 C95 La4 84.0(3) .
C63 C95 La4 96.6(3) .
C194 C95 La4 59.3(3) .
C80 C96 C115 119.6(4) .
C80 C96 C78 120.0(4) .
C115 C96 C78 109.4(4) .
O8 C98 C189 107.1(4) .
C110 C100 C174 124.0(4) .
C110 C100 C116 109.2(4) .
C174 C100 C116 119.5(4) .
C110 C100 La3 71.0(3) .
C174 C100 La3 73.6(3) .
C116 C100 La3 101.6(3) .
C83 C101 C153 115.9(4) .
C83 C101 C54 120.5(4) .
C153 C101 C54 117.8(4) .
C57 C102 C41 121.1(4) .
C57 C102 C115 120.9(4) .
C41 C102 C115 107.6(4) .
C100 C110 C60 120.7(4) .
C100 C110 C50 110.0(4) .
C60 C110 C50 122.4(4) .
C100 C110 La3 80.6(3) .
C60 C110 La3 60.4(3) .
C50 C110 La3 106.7(3) .
C60 C111 C181 121.8(5) .
C60 C111 C87 120.6(4) .
C181 C111 C87 107.1(4) .
C60 C111 La3 63.6(3) .
C181 C111 La3 79.9(3) .
C87 C111 La3 97.2(3) .
C31 C115 C96 120.2(4) .
C31 C115 C102 122.4(4) .
C96 C115 C102 107.3(4) .
C91 C116 C90 122.5(4) .
C91 C116 C100 107.7(4) .
C90 C116 C100 121.3(4) .
C89 C124 C160 120.6(5) .
C89 C124 C161 122.4(5) .
C160 C124 C161 108.3(4) .
C89 C124 La5 74.1(4) .
C160 C124 La5 85.9(5) .
C161 C124 La5 81.4(5) .
C89 C124 La2 79.1(5) .
C160 C124 La2 97.0(5) .
C161 C124 La2 65.9(5) .
La5 C124 La2 16.8(4) .
C89 C124 La1 92.6(3) .
C160 C124 La1 88.9(3) .
C161 C124 La1 58.4(2) .
La5 C124 La1 23.6(4) .
La2 C124 La1 13.6(5) .
C163 C125 C160 116.8(5) .
C163 C125 C151 119.5(4) .
C160 C125 C151 118.1(4) .
C163 C125 La5 81.4(4) .
C160 C125 La5 59.9(3) .
C151 C125 La5 105.7(3) .
C180 C126 C188 123.1(5) .
C180 C126 C170 106.9(5) .
C188 C126 C170 119.7(5) .
C180 C126 La4 93.0(3) .
C188 C126 La4 63.3(3) .
C170 C126 La4 84.2(4) .
C180 C126 La2 93.4(5) .
C188 C126 La2 85.0(6) .
C170 C126 La2 58.9(5) .
La4 C126 La2 26.4(5) .
C180 C126 La3 61.5(3) .
C188 C126 La3 100.3(3) .
C170 C126 La3 74.6(3) .
La4 C126 La3 38.88(18) .
La2 C126 La3 32.0(4) .
C41 C129 C163 119.7(4) .
C41 C129 C87 120.4(4) .
C163 C129 C87 109.1(4) .
C170 C130 C161 115.0(5) .
C170 C130 C150 117.7(5) .
C161 C130 C150 115.7(5) .
C170 C130 La2 71.5(6) .
C161 C130 La2 78.2(6) .
C150 C130 La2 86.0(7) .
C170 C130 La1 87.7(3) .
C161 C130 La1 77.2(3) .
C150 C130 La1 70.9(3) .
La2 C130 La1 18.0(6) .
C170 C130 La5 71.6(4) .
C161 C130 La5 65.0(4) .
C150 C130 La5 100.2(4) .
La2 C130 La5 16.2(6) .
La1 C130 La5 29.4(2) .
C170 C130 La4 68.8(3) .
C161 C130 La4 99.5(3) .
C150 C130 La4 69.3(3) .
La2 C130 La4 22.8(6) .
La1 C130 La4 24.60(17) .
La5 C130 La4 38.8(3) .
C62 C131 C17 121.6(4) .
C62 C131 C167 120.4(4) .
C17 C131 C167 108.7(4) .
C62 C134 C77 122.2(4) .
C62 C134 C22 119.8(4) .
C77 C134 C22 108.2(4) .
C23 C135 C14 119.6(4) .
C23 C135 C7 122.4(4) .
C14 C135 C7 111.2(3) .
C180 C148 C168 107.7(5) .
C180 C148 C60 122.3(4) .
C168 C148 C60 120.7(5) .
C180 C148 La3 83.7(3) .
C168 C148 La3 80.8(3) .
C60 C148 La3 75.6(3) .
C180 C148 La5 92.1(4) .
C168 C148 La5 55.5(3) .
C60 C148 La5 90.9(4) .
La3 C148 La5 25.3(2) .
C180 C148 La2 77.6(5) .
C168 C148 La2 56.9(4) .
C60 C148 La2 103.1(4) .
La3 C148 La2 29.5(3) .
La5 C148 La2 15.5(3) .
C130 C150 C75 122.4(5) .
C130 C150 C176 119.1(5) .
C75 C150 C176 106.2(4) .
C130 C150 La1 75.1(3) .
C75 C150 La1 76.8(2) .
C176 C150 La1 83.4(3) .
C130 C150 La2 60.6(6) .
C75 C150 La2 93.1(5) .
C176 C150 La2 84.1(5) .
La1 C150 La2 17.2(5) .
C130 C150 La4 81.1(3) .
C75 C150 La4 94.4(3) .
C176 C150 La4 59.4(3) .
La1 C150 La4 26.23(18) .
La2 C150 La4 25.4(5) .
C78 C151 C25 119.1(4) .
C78 C151 C125 116.3(4) .
C25 C151 C125 119.0(4) .
C63 C153 C155 110.1(4) .
C63 C153 C101 121.5(4) .
C155 C153 C101 120.3(4) .
C87 C154 C57 119.2(4) .
C87 C154 C50 118.3(4) .
C57 C154 C50 120.3(4) .
C39 C155 C153 122.6(5) .
C39 C155 C194 121.4(5) .
C153 C155 C194 106.8(4) .
C39 C155 La4 81.0(3) .
C153 C155 La4 97.8(3) .
C194 C155 La4 61.8(3) .
C71 C160 C125 123.1(5) .
C71 C160 C124 108.0(5) .
C125 C160 C124 121.5(4) .
C71 C160 La5 89.7(4) .
C125 C160 La5 91.6(4) .
C124 C160 La5 60.3(3) .
C130 C161 C124 121.1(5) .
C130 C161 C37 122.2(5) .
C124 C161 C37 106.2(5) .
C130 C161 La2 66.8(5) .
C124 C161 La2 81.0(6) .
C37 C161 La2 92.0(6) .
C130 C161 La5 83.4(5) .
C124 C161 La5 63.0(4) .
C37 C161 La5 91.0(4) .
La2 C161 La5 19.2(4) .
C130 C161 La1 70.2(3) .
C124 C161 La1 93.0(3) .
C37 C161 La1 76.4(2) .
La2 C161 La1 17.5(6) .
La5 C161 La1 30.5(3) .
C125 C163 C129 121.2(5) .
C125 C163 C181 121.6(5) .
C129 C163 C181 106.8(4) .
C125 C163 La5 71.8(4) .
C129 C163 La5 107.9(3) .
C181 C163 La5 63.0(3) .
C59 C167 C64 122.0(4) .
C59 C167 C131 122.0(4) .
C64 C167 C131 107.7(4) .
C148 C168 C170 110.0(5) .
C148 C168 C89 120.1(5) .
C170 C168 C89 119.5(5) .
C148 C168 La3 65.6(3) .
C170 C168 La3 90.1(3) .
C89 C168 La3 82.2(3) .
C148 C168 La5 97.0(4) .
C170 C168 La5 78.6(4) .
C89 C168 La5 64.5(4) .
La3 C168 La5 31.4(3) .
C148 C168 La2 96.0(4) .
C170 C168 La2 61.5(5) .
C89 C168 La2 81.0(6) .
La3 C168 La2 35.5(4) .
La5 C168 La2 18.5(4) .
C130 C170 C168 125.1(5) .
C130 C170 C126 123.0(5) .
C168 C170 C126 104.5(4) .
C130 C170 La2 72.5(5) .
C168 C170 La2 84.9(7) .
C126 C170 La2 87.5(6) .
C130 C170 La5 77.8(4) .
C168 C170 La5 69.1(4) .
C126 C170 La5 98.3(4) .
La2 C170 La5 17.4(6) .
C130 C170 La4 82.2(4) .
C168 C170 La4 98.1(3) .
C126 C170 La4 63.2(3) .
La2 C170 La4 25.4(6) .
La5 C170 La4 40.8(3) .
C130 C170 La1 62.3(2) .
C168 C170 La1 97.0(3) .
C126 C170 La1 87.9(3) .
La2 C170 La1 12.6(6) .
La5 C170 La1 28.1(3) .
La4 C170 La1 25.1(2) .
C130 C170 La3 104.0(3) .
C168 C170 La3 60.1(3) .
C126 C170 La3 76.0(3) .
La2 C170 La3 32.3(5) .
La5 C170 La3 27.9(3) .
La4 C170 La3 38.00(17) .
La1 C170 La3 44.27(11) .
C95 C174 C100 119.6(5) .
C95 C174 C180 117.4(4) .
C100 C174 C180 115.9(5) .
C95 C174 La3 101.6(3) .
C100 C174 La3 78.2(3) .
C180 C174 La3 64.0(3) .
C95 C174 La4 69.7(3) .
C100 C174 La4 107.7(3) .
C180 C174 La4 68.0(3) .
La3 C174 La4 35.77(16) .
C69 C176 C188 119.9(5) .
C69 C176 C150 107.8(4) .
C188 C176 C150 122.9(5) .
C69 C176 La4 87.4(3) .
C188 C176 La4 66.0(3) .
C150 C176 La4 88.1(4) .
C69 C176 La1 85.3(3) .
C188 C176 La1 89.6(3) .
C150 C176 La1 63.9(2) .
La4 C176 La1 26.5(3) .
C69 C176 La2 99.7(5) .
C188 C176 La2 77.0(5) .
C150 C176 La2 65.2(4) .
La4 C176 La2 23.6(3) .
La1 C176 La2 15.7(4) .
O6 C177 C200 107.6(4) .
C148 C180 C126 111.0(5) .
C148 C180 C174 119.9(4) .
C126 C180 C174 119.1(5) .
C148 C180 La3 64.0(3) .
C126 C180 La3 89.7(3) .
C174 C180 La3 84.7(3) .
C148 C180 La4 97.4(3) .
C126 C180 La4 57.9(3) .
C174 C180 La4 83.7(3) .
La3 C180 La4 38.86(17) .
C148 C180 La2 76.6(6) .
C126 C180 La2 59.6(4) .
C174 C180 La2 101.6(4) .
La3 C180 La2 30.2(3) .
La4 C180 La2 22.6(4) .
C89 C181 C111 121.6(5) .
C89 C181 C163 120.4(5) .
C111 C181 C163 109.1(4) .
C89 C181 La5 56.4(3) .
C111 C181 La5 98.3(4) .
C163 C181 La5 88.9(4) .
C89 C181 La3 71.9(3) .
C111 C181 La3 70.2(3) .
C163 C181 La3 100.6(3) .
La5 C181 La3 28.3(3) .
C194 C188 C126 117.0(5) .
C194 C188 C176 118.8(5) .
C126 C188 C176 117.3(5) .
C194 C188 La4 84.7(4) .
C126 C188 La4 81.3(3) .
C176 C188 La4 77.6(4) .
C194 C188 La2 105.1(4) .
C126 C188 La2 65.7(6) .
C176 C188 La2 74.3(5) .
La4 C188 La2 21.7(4) .
C194 C188 La1 102.4(3) .
C126 C188 La1 80.0(3) .
C176 C188 La1 62.5(3) .
La4 C188 La1 19.2(3) .
La2 C188 La1 14.8(5) .
O4 C191 O5 124.5(5) .
O4 C191 C48 121.9(6) .
O5 C191 C48 113.4(4) .
C188 C194 C155 120.6(5) .
C188 C194 C95 120.6(5) .
C155 C194 C95 108.1(4) .
C188 C194 La4 61.4(3) .
C155 C194 La4 87.5(3) .
C95 C194 La4 90.8(3) .
C198 C201 O7 108.7(5) .
C208 C204 O5 108.3(9) .
C208 C204 C205 69.7(14) .
O5 C204 C205 107.8(8) .
C150 La1 C130 33.98(18) .
C150 La1 C75 34.02(16) .
C130 La1 C75 60.67(17) .
C150 La1 C161 57.79(19) .
C130 La1 C161 32.61(18) .
C75 La1 C161 67.41(17) .
C150 La1 C37 67.57(18) .
C130 La1 C37 59.00(17) .
C75 La1 C37 55.87(16) .
C161 La1 C37 32.63(16) .
C150 La1 C59 58.85(17) .
C130 La1 C59 70.18(16) .
C75 La1 C59 31.75(16) .
C161 La1 C59 57.39(16) .
C37 La1 C59 30.97(15) .
C150 La1 C176 32.73(18) .
C130 La1 C176 57.63(18) .
C75 La1 C176 53.01(16) .
C161 La1 C176 87.99(18) .
C37 La1 C176 99.87(16) .
C59 La1 C176 84.36(16) .
C150 La1 C170 54.76(16) .
C130 La1 C170 29.99(15) .
C75 La1 C170 87.35(15) .
C161 La1 C170 52.38(16) .
C37 La1 C170 84.33(15) .
C59 La1 C170 100.10(14) .
C176 La1 C170 61.25(17) .
C150 La1 C15 51.19(16) .
C130 La1 C15 84.41(16) .
C75 La1 C15 29.64(15) .
C161 La1 C15 96.96(16) .
C37 La1 C15 82.33(15) .
C59 La1 C15 52.69(15) .
C176 La1 C15 48.75(15) .
C170 La1 C15 104.16(15) .
C150 La1 C69 50.37(17) .
C130 La1 C69 82.50(17) .
C75 La1 C69 49.15(15) .
C161 La1 C69 107.57(16) .
C37 La1 C69 104.98(15) .
C59 La1 C69 78.47(15) .
C176 La1 C69 28.80(15) .
C170 La1 C69 90.05(16) .
C15 La1 C69 28.01(14) .
C150 La1 C124 84.32(17) .
C130 La1 C124 52.95(17) .
C75 La1 C124 95.42(15) .
C161 La1 C124 28.62(16) .
C37 La1 C124 48.07(14) .
C59 La1 C124 78.66(14) .
C176 La1 C124 110.30(16) .
C170 La1 C124 56.52(16) .
C15 La1 C124 125.06(14) .
C69 La1 C124 134.66(14) .
C150 La1 C188 53.95(17) .
C130 La1 C188 63.37(17) .
C75 La1 C188 80.60(15) .
C161 La1 C188 95.73(16) .
C37 La1 C188 119.20(15) .
C59 La1 C188 111.17(14) .
C176 La1 C188 27.97(14) .
C170 La1 C188 50.39(16) .
C15 La1 C188 74.40(14) .
C69 La1 C188 48.65(14) .
C124 La1 C188 106.90(15) .
C170 La2 C130 36.0(3) .
C170 La2 C161 61.0(4) .
C130 La2 C161 35.1(3) .
C170 La2 C168 33.6(4) .
C130 La2 C168 62.1(5) .
C161 La2 C168 69.0(5) .
C170 La2 C150 59.4(4) .
C130 La2 C150 33.4(3) .
C161 La2 C150 57.4(4) .
C168 La2 C150 91.7(5) .
C170 La2 C124 68.4(6) .
C130 La2 C124 60.9(4) .
C161 La2 C124 33.0(3) .
C168 La2 C124 55.5(5) .
C150 La2 C124 89.6(4) .
C170 La2 C126 33.6(3) .
C130 La2 C126 61.1(4) .
C161 La2 C126 93.0(5) .
C168 La2 C126 52.0(4) .
C150 La2 C126 66.3(5) .
C124 La2 C126 101.0(7) .
C170 La2 C89 58.2(6) .
C130 La2 C89 71.2(6) .
C161 La2 C89 57.8(5) .
C168 La2 C89 31.1(3) .
C150 La2 C89 104.6(5) .
C124 La2 C89 30.5(3) .
C126 La2 C89 82.9(6) .
C170 La2 C176 65.2(5) .
C130 La2 C176 57.0(5) .
C161 La2 C176 87.3(5) .
C168 La2 C176 97.6(6) .
C150 La2 C176 30.7(3) .
C124 La2 C176 117.7(5) .
C126 La2 C176 52.3(4) .
C89 La2 C176 122.5(6) .
C170 La2 C37 90.0(4) .
C130 La2 C37 57.4(4) .
C161 La2 C37 30.7(3) .
C168 La2 C37 98.7(6) .
C150 La2 C37 61.9(4) .
C124 La2 C37 49.9(3) .
C126 La2 C37 118.5(5) .
C89 La2 C37 80.2(5) .
C176 La2 C37 90.9(5) .
C170 La2 C188 56.4(5) .
C130 La2 C188 68.1(5) .
C161 La2 C188 103.1(5) .
C168 La2 C188 81.1(5) .
C150 La2 C188 54.7(4) .
C124 La2 C188 123.7(6) .
C126 La2 C188 29.3(3) .
C89 La2 C188 111.7(7) .
C176 La2 C188 28.7(3) .
C37 La2 C188 116.5(6) .
C170 La2 C148 48.9(5) .
C130 La2 C148 83.9(6) .
C161 La2 C148 96.1(7) .
C168 La2 C148 27.1(3) .
C150 La2 C148 106.5(6) .
C124 La2 C148 79.1(7) .
C126 La2 C148 46.4(4) .
C89 La2 C148 49.7(4) .
C176 La2 C148 98.6(6) .
C37 La2 C148 125.5(7) .
C188 La2 C148 73.4(5) .
C148 La3 C60 36.07(19) .
C148 La3 C168 33.60(18) .
C60 La3 C168 60.96(19) .
C148 La3 C180 32.3(2) .
C60 La3 C180 60.0(2) .
C168 La3 C180 52.6(2) .
C148 La3 C111 57.7(2) .
C60 La3 C111 30.85(17) .
C168 La3 C111 65.7(2) .
C180 La3 C111 87.8(2) .
C148 La3 C89 58.0(2) .
C60 La3 C89 68.0(2) .
C168 La3 C89 31.67(18) .
C180 La3 C89 83.7(2) .
C111 La3 C89 54.14(18) .
C148 La3 C110 56.39(19) .
C60 La3 C110 30.34(16) .
C168 La3 C110 87.9(2) .
C180 La3 C110 63.91(19) .
C111 La3 C110 52.10(16) .
C89 La3 C110 98.2(2) .
C148 La3 C181 65.6(2) .
C60 La3 C181 55.34(19) .
C168 La3 C181 54.1(2) .
C180 La3 C181 97.5(2) .
C111 La3 C181 29.93(15) .
C89 La3 C181 29.16(17) .
C110 La3 C181 81.47(19) .
C148 La3 C174 56.2(2) .
C60 La3 C174 66.4(2) .
C168 La3 C174 83.4(2) .
C180 La3 C174 31.25(17) .
C111 La3 C174 97.1(2) .
C89 La3 C174 113.3(2) .
C110 La3 C174 52.15(18) .
C181 La3 C174 118.8(2) .
C148 La3 C100 63.3(2) .
C60 La3 C100 53.63(19) .
C168 La3 C100 96.5(2) .
C180 La3 C100 52.65(19) .
C111 La3 C100 80.06(19) .
C89 La3 C100 118.4(2) .
C110 La3 C100 28.42(15) .
C181 La3 C100 108.5(2) .
C174 La3 C100 28.20(15) .
C148 La3 C170 51.70(19) .
C60 La3 C170 86.3(2) .
C168 La3 C170 29.81(17) .
C180 La3 C170 49.80(18) .
C111 La3 C170 95.5(2) .
C89 La3 C170 52.5(2) .
C110 La3 C170 107.0(2) .
C181 La3 C170 80.4(2) .
C174 La3 C170 78.6(2) .
C100 La3 C170 102.4(2) .
C148 La3 C126 50.4(2) .
C60 La3 C126 85.0(2) .
C168 La3 C126 49.65(19) .
C180 La3 C126 28.84(16) .
C111 La3 C126 107.3(2) .
C89 La3 C126 79.2(2) .
C110 La3 C126 92.7(2) .
C181 La3 C126 103.7(2) .
C174 La3 C126 51.21(18) .
C100 La3 C126 78.0(2) .
C170 La3 C126 29.48(16) .
C188 La4 C176 36.4(2) .
C188 La4 C126 35.4(2) .
C176 La4 C126 61.2(2) .
C188 La4 C194 33.8(2) .
C176 La4 C194 60.1(2) .
C126 La4 C194 58.4(2) .
C188 La4 C69 59.6(2) .
C176 La4 C69 31.90(18) .
C126 La4 C69 91.3(2) .
C194 La4 C69 65.5(2) .
C188 La4 C170 60.2(2) .
C176 La4 C170 67.0(2) .
C126 La4 C170 32.60(19) .
C194 La4 C170 89.8(3) .
C69 La4 C170 97.9(2) .
C188 La4 C150 61.0(2) .
C176 La4 C150 32.5(2) .
C126 La4 C150 67.5(2) .
C194 La4 C150 91.1(2) .
C69 La4 C150 51.1(2) .
C170 La4 C150 53.2(2) .
C188 La4 C155 57.1(2) .
C176 La4 C155 65.2(2) .
C126 La4 C155 88.1(3) .
C194 La4 C155 30.73(18) .
C69 La4 C155 51.79(19) .
C170 La4 C155 117.2(3) .
C150 La4 C155 96.7(2) .
C188 La4 C180 56.8(2) .
C176 La4 C180 89.0(2) .
C126 La4 C180 29.09(18) .
C194 La4 C180 63.1(3) .
C69 La4 C180 116.4(2) .
C170 La4 C180 48.63(18) .
C150 La4 C180 95.5(2) .
C155 La4 C180 92.7(3) .
C188 La4 C130 69.3(2) .
C176 La4 C130 56.2(2) .
C126 La4 C130 56.1(2) .
C194 La4 C130 103.1(2) .
C69 La4 C130 80.4(3) .
C170 La4 C130 28.94(17) .
C150 La4 C130 29.62(18) .
C155 La4 C130 120.4(2) .
C180 La4 C130 77.3(2) .
C188 La4 C95 55.8(3) .
C176 La4 C95 88.6(3) .
C126 La4 C95 62.1(3) .
C194 La4 C95 29.91(19) .
C69 La4 C95 94.4(3) .
C170 La4 C95 93.5(3) .
C150 La4 C95 116.8(2) .
C155 La4 C95 48.2(2) .
C180 La4 C95 49.7(2) .
C130 La4 C95 117.7(2) .
C188 La4 C39 66.2(2) .
C176 La4 C39 54.6(2) .
C126 La4 C39 101.5(2) .
C194 La4 C39 53.3(2) .
C69 La4 C39 28.85(16) .
C170 La4 C39 120.4(2) .
C150 La4 C39 79.6(2) .
C155 La4 C39 27.79(16) .
C180 La4 C39 115.9(3) .
C130 La4 C39 108.6(3) .
C95 La4 C39 75.8(3) .
C3AS C4AS C5AS 139.0(14) .
C4BS C3BS C2BS 102.0(12) .
C1BS C2BS C3BS 132.8(12) .
C3AS C2AS C1AS 156.2(15) .
C3BS C4BS C5BS 126.1(17) .
C6AS C5AS C4AS 162.9(13) .
C4AS C3AS C2AS 110.9(16) .
C4BS C5BS C6BS 114.0(17) .
C124 La5 C89 36.6(2) .
C124 La5 C161 35.6(2) .
C89 La5 C161 63.8(3) .
C124 La5 C168 61.5(3) .
C89 La5 C168 34.5(2) .
C161 La5 C168 69.7(3) .
C124 La5 C160 33.8(3) .
C89 La5 C160 61.0(3) .
C161 La5 C160 55.3(3) .
C168 La5 C160 92.9(3) .
C124 La5 C170 69.3(3) .
C89 La5 C170 60.1(3) .
C161 La5 C170 56.0(3) .
C168 La5 C170 32.3(2) .
C160 La5 C170 102.6(3) .
C124 La5 C130 60.3(3) .
C89 La5 C130 72.0(3) .
C161 La5 C130 31.7(2) .
C168 La5 C130 57.8(3) .
C160 La5 C130 86.6(3) .
C170 La5 C130 30.6(2) .
C124 La5 C181 56.9(3) .
C89 La5 C181 30.4(2) .
C161 La5 C181 90.7(3) .
C168 La5 C181 54.8(3) .
C160 La5 C181 63.8(3) .
C170 La5 C181 86.1(3) .
C130 La5 C181 102.3(3) .
C124 La5 C37 52.5(3) .
C89 La5 C37 88.2(3) .
C161 La5 C37 30.6(2) .
C168 La5 C37 100.3(3) .
C160 La5 C37 49.7(3) .
C170 La5 C37 83.4(4) .
C130 La5 C37 53.9(3) .
C181 La5 C37 107.6(4) .
C124 La5 C71 50.9(3) .
C89 La5 C71 85.8(4) .
C161 La5 C71 50.2(3) .
C168 La5 C71 111.5(3) .
C160 La5 C71 29.0(2) .
C170 La5 C71 106.1(4) .
C130 La5 C71 79.5(3) .
C181 La5 C71 92.8(4) .
C37 La5 C71 27.98(18) .
C124 La5 C125 55.0(4) .
C89 La5 C125 65.4(4) .
C161 La5 C125 83.4(4) .
C168 La5 C125 99.7(4) .
C160 La5 C125 28.6(2) .
C170 La5 C125 121.9(4) .
C130 La5 C125 113.8(4) .
C181 La5 C125 51.6(3) .
C37 La5 C125 76.1(4) .
C71 La5 C125 50.1(3) .
C124 La5 C148 86.7(3) .
C89 La5 C148 53.1(3) .
C161 La5 C148 96.6(4) .
C168 La5 C148 27.5(2) .
C160 La5 C148 114.0(4) .
C170 La5 C148 48.0(3) .
C130 La5 C148 78.3(4) .
C181 La5 C148 57.9(3) .
C37 La5 C148 127.1(4) .
C71 La5 C148 137.6(3) .
C125 La5 C148 109.5(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O8 C51 1.325(5) .
O8 C98 1.464(5) .
O6 C27 1.329(5) .
O6 C177 1.468(5) .
C5 C17 1.417(6) .
C5 C22 1.427(6) .
C5 C8 1.464(5) .
C7 C12 1.527(6) .
C7 C135 1.535(6) .
C7 C30 1.541(5) .
C7 C73 1.564(6) .
C8 C30 1.373(5) .
C8 C13 1.541(5) .
C12 C49 1.368(6) .
C12 C31 1.469(5) .
C13 C20 1.537(6) .
C13 C49 1.544(5) .
C13 C48 1.558(6) .
C14 C54 1.410(6) .
C14 C135 1.422(6) .
C14 C21 1.452(6) .
C15 C69 1.418(7) .
C15 C75 1.423(7) .
C15 C62 1.473(7) .
C15 La1 2.874(4) .
C17 C131 1.431(6) .
C17 C86 1.440(6) .
C20 C86 1.357(6) .
C20 C46 1.442(6) .
C21 C93 1.373(6) .
C21 C30 1.427(6) .
C22 C93 1.418(6) .
C22 C134 1.444(6) .
C23 C135 1.346(6) .
C23 C29 1.438(6) .
C23 C32 1.441(6) .
C25 C46 1.428(7) .
C25 C56 1.437(7) .
C25 C151 1.467(7) .
C27 O1 1.193(5) .
C27 C48 1.531(6) .
C29 C207 1.401(6) .
C29 C34 1.429(6) .
C31 C115 1.407(6) .
C31 C32 1.414(6) .
C32 C94 1.402(6) .
O7 C58 1.322(6) .
O7 C201 1.469(7) .
C34 C91 1.349(6) .
C34 C94 1.466(6) .
C37 C71 1.414(7) .
C37 C59 1.432(7) .
C37 C161 1.486(7) .
C37 La1 2.678(4) .
C37 La2 2.912(17) .
C37 La5 2.917(13) .
C39 C155 1.404(7) .
C39 C77 1.429(7) .
C39 C69 1.439(7) .
C39 La4 2.974(8) .
C41 C129 1.380(7) .
C41 C78 1.422(6) .
C41 C102 1.428(6) .
O5 C191 1.284(7) .
O5 C204 1.443(8) .
C46 C80 1.443(6) .
C48 C191 1.508(7) .
C49 C80 1.440(6) .
C50 C154 1.508(6) .
C50 C91 1.509(6) .
C50 C110 1.542(7) .
C50 C50 1.638(9) 3_666
C51 O3 1.204(5) .
C51 C73 1.522(6) .
C54 C207 1.444(6) .
C54 C101 1.456(6) .
C56 C64 1.401(7) .
C56 C71 1.461(7) .
C57 C102 1.401(6) .
C57 C94 1.425(6) .
C57 C154 1.458(6) .
C58 O2 1.190(6) .
C58 C73 1.531(6) .
C59 C167 1.428(7) .
C59 C75 1.440(7) .
C59 La1 2.684(4) .
C60 C111 1.383(7) .
C60 C110 1.404(7) .
C60 C148 1.469(7) .
C60 La3 2.417(6) .
C62 C134 1.404(7) .
C62 C131 1.418(7) .
C63 C90 1.409(6) .
C63 C153 1.413(7) .
C63 C95 1.451(7) .
C64 C167 1.436(7) .
C64 C86 1.447(6) .
C69 C176 1.436(7) .
C69 La4 2.714(8) .
C69 La1 2.970(5) .
C71 C160 1.420(7) .
C71 La5 2.931(14) .
C71 La1 3.123(4) .
C75 C150 1.472(7) .
C75 La1 2.561(4) .
C75 La2 3.09(2) .
C77 C83 1.423(7) .
C77 C134 1.438(7) .
C78 C151 1.410(7) .
C78 C96 1.444(7) .
C80 C96 1.362(6) .
C207 C90 1.457(6) .
C83 C101 1.422(6) .
C83 C93 1.447(6) .
C87 C154 1.378(6) .
C87 C129 1.435(7) .
C87 C111 1.457(7) .
C89 C181 1.397(8) .
C89 C124 1.427(7) .
C89 C168 1.444(8) .
C89 La5 2.301(10) .
C89 La3 2.725(7) .
C89 La2 2.76(3) .
C90 C116 1.426(6) .
C91 C116 1.406(7) .
C95 C174 1.379(7) .
C95 C194 1.458(7) .
C95 La4 2.924(11) .
C96 C115 1.425(6) .
C98 C189 1.479(7) .
C100 C110 1.399(7) .
C100 C174 1.399(7) .
C100 C116 1.454(6) .
C100 La3 2.899(7) .
C101 C153 1.442(7) .
C102 C115 1.429(6) .
C110 La3 2.779(7) .
C111 C181 1.426(7) .
C111 La3 2.689(7) .
C124 C160 1.433(7) .
C124 C161 1.464(8) .
C124 La5 2.238(10) .
C124 La2 2.65(2) .
C124 La1 3.054(5) .
C125 C163 1.409(7) .
C125 C160 1.421(7) .
C125 C151 1.478(7) .
C125 La5 2.971(16) .
C126 C180 1.408(7) .
C126 C188 1.436(7) .
C126 C170 1.481(8) .
C126 La4 2.452(7) .
C126 La2 2.67(2) .
C126 La3 2.919(7) .
C129 C163 1.424(7) .
C130 C170 1.419(7) .
C130 C161 1.439(8) .
C130 C150 1.454(8) .
C130 La2 2.302(13) .
C130 La1 2.514(5) .
C130 La5 2.724(14) .
C130 La4 2.906(10) .
C131 C167 1.452(6) .
C148 C180 1.378(8) .
C148 C168 1.410(7) .
C148 La3 2.320(6) .
C148 La5 3.033(13) .
C148 La2 3.08(2) .
C150 C176 1.480(8) .
C150 La1 2.458(4) .
C150 La2 2.635(19) .
C150 La4 2.752(9) .
C153 C155 1.425(7) .
C155 C194 1.458(7) .
C155 La4 2.851(9) .
C160 La5 2.571(14) .
C161 La2 2.452(15) .
C161 La5 2.484(11) .
C161 La1 2.605(5) .
C163 C181 1.454(7) .
C163 La5 3.093(16) .
C168 C170 1.442(8) .
C168 La3 2.514(6) .
C168 La5 2.519(12) .
C168 La2 2.59(2) .
C170 La2 2.290(18) .
C170 La5 2.644(14) .
C170 La4 2.735(8) .
C170 La1 2.838(5) .
C170 La3 2.900(7) .
C174 C180 1.480(7) .
C174 La3 2.841(8) .
C174 La4 3.100(11) .
C176 C188 1.438(7) .
C176 La4 2.370(7) .
C176 La1 2.719(5) .
C176 La2 2.89(2) .
C177 C200 1.469(8) .
C180 La3 2.565(7) .
C180 La4 2.892(9) .
C180 La2 3.09(2) .
C181 La5 2.757(14) .
C181 La3 2.813(7) .
C188 C194 1.405(8) .
C188 La4 2.217(7) .
C188 La2 2.92(2) .
C188 La1 3.067(5) .
C191 O4 1.192(6) .
C194 La4 2.514(10) .
C198 C201 1.416(9) .
C204 C208 1.36(2) .
C204 C205 1.65(2) .
C4AS C3AS 1.57(2) .
C4AS C5AS 2.02(2) .
C3BS C4BS 1.55(2) .
C3BS C2BS 1.617(18) .
C2BS C1BS 1.46(3) .
C1AS C2AS 1.69(2) .
C2AS C3AS 1.68(3) .
C4BS C5BS 1.60(3) .
C5AS C6AS 1.601(18) .
C6BS C5BS 1.85(3) .
