#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:32:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178874 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/03/4110382.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_4110382
loop_
_publ_author_name
'Michio Yamada'
'Takatsugu Wakahara'
'Tsukasa Nakahodo'
'Takahiro Tsuchiya'
'Yutaka Maeda'
'Takeshi Akasaka'
'Kenji Yoza'
'Ernst Horn'
'Naomi Mizorogi'
'Shigeru Nagase'
_publ_contact_author_address
;Center for Tsukuba Advanced Research Alliance (TARA Center)
University of Tsukuba
Tsukuba, Ibaraki 305-8577, Japan
;
_publ_contact_author_email       akasaka@tara.tsukuba.ac.jp
_publ_contact_author_fax         +81-298-53-6409
_publ_contact_author_name        'Takeshi Akasaka'
_publ_contact_author_phone       +81-298-53-6409
_publ_section_title
;
 Synthesis and Structural Characterization of Endohedral
 Pyrrolidinodimetallofullerene: La2@C80(CH2)2NTrt
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1402
_journal_page_last               1403
_journal_paper_doi               10.1021/ja056560l
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C110 H40 La2 N'
_chemical_formula_weight         1653.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.1510(10)
_cell_angle_beta                 104.6820(10)
_cell_angle_gamma                103.9560(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0097(11)
_cell_length_b                   16.4849(16)
_cell_length_c                   18.5435(18)
_cell_measurement_reflns_used    7104
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.35
_cell_volume                     3056.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47153
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       plate
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         13868
_refine_ls_number_restraints     2342
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1072P)²+14.9217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2216
_reflns_number_gt                10943
_reflns_number_total             13868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja056560lsi20051229_040304.cif
_cod_data_source_block           p1bar9
_cod_database_code               4110382
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C81 C 0.340(5) 0.1800(18) 0.2454(19) 0.058(16) Uani 0.174(7) 1 d PDU A 2
C83 C 0.320(5) 0.097(2) 0.2630(10) 0.025(11) Uani 0.174(7) 1 d PDU A 2
C142 C 1.068(7) 0.353(5) 0.3512(10) 0.07(3) Uani 0.174(7) 1 d PDU A 2
C141 C 0.373(6) -0.026(4) 0.2615(10) 0.045(17) Uani 0.174(7) 1 d PDU A 2
C91 C 1.111(4) 0.2223(9) 0.3518(9) 0.030(10) Uani 0.174(7) 1 d PDU A 2
C112 C 0.740(2) 0.1454(12) 0.528(3) 0.053(16) Uani 0.174(7) 1 d PDU A 2
C122 C 0.483(3) 0.2700(17) 0.1685(13) 0.022(7) Uani 0.174(7) 1 d PDU A 2
C124 C 0.571(5) 0.265(5) 0.124(4) 0.08(4) Uani 0.174(7) 1 d PDU A 2
C132 C 0.709(3) 0.2253(9) 0.525(5) 0.09(4) Uani 0.174(7) 1 d PDU A 2
C136 C 0.725(3) 0.0993(10) 0.084(5) 0.09(4) Uani 0.174(7) 1 d PDU A 2
C145 C 0.484(7) 0.100(4) 0.085(4) 0.06(2) Uani 0.174(7) 1 d PDU A 2
C146 C 0.582(4) 0.191(2) 0.0905(19) 0.029(7) Uani 0.174(7) 1 d PU A 2
C148 C 0.525(4) 0.023(3) 0.086(2) 0.030(8) Uani 0.174(7) 1 d PDU A 2
C147 C 0.694(3) 0.1793(13) 0.082(4) 0.08(3) Uani 0.174(7) 1 d PDU A 2
C162 C 0.913(4) 0.295(3) 0.531(2) 0.037(9) Uani 0.174(7) 1 d PDU A 2
C163 C 0.785(4) 0.300(3) 0.527(2) 0.034(8) Uani 0.174(7) 1 d PU A 2
C144 C 0.389(4) 0.107(3) 0.125(2) 0.025(8) Uani 0.174(7) 1 d PDU A 2
C3 C 0.4168(9) 0.1248(5) 0.1005(5) 0.0375(19) Uani 0.826(7) 1 d P A 1
C8 C 1.0120(10) 0.2000(6) 0.5107(6) 0.040(2) Uani 0.826(7) 1 d P A 1
C17 C 0.3594(6) 0.2057(6) 0.2271(5) 0.0351(19) Uani 0.826(7) 1 d P A 1
C26 C 1.0737(9) 0.1195(8) 0.3856(7) 0.049(3) Uani 0.826(7) 1 d P A 1
C28 C 0.4321(8) 0.2607(4) 0.1850(5) 0.0325(17) Uani 0.826(7) 1 d P A 1
C32 C 0.7025(13) -0.0062(12) 0.1120(8) 0.056(4) Uani 0.826(7) 1 d P A 1
C34 C 0.5032(12) 0.0753(8) 0.0764(5) 0.049(3) Uani 0.826(7) 1 d P A 1
C35 C 0.7318(10) 0.3325(7) 0.4995(5) 0.043(2) Uani 0.826(7) 1 d P A 1
C37 C 0.5904(13) 0.2613(7) 0.1175(6) 0.036(3) Uani 0.826(7) 1 d P A 1
C41 C 1.0817(10) 0.3303(10) 0.3437(7) 0.053(3) Uani 0.826(7) 1 d P A 1
C42 C 0.8570(8) 0.3698(5) 0.4918(4) 0.0379(18) Uani 0.826(7) 1 d P A 1
C46 C 0.3234(11) 0.0748(8) 0.2712(8) 0.057(4) Uani 0.826(7) 1 d P A 1
C47 C 0.3843(9) -0.0044(6) 0.1433(5) 0.041(2) Uani 0.826(7) 1 d P A 1
C49 C 0.6694(11) 0.2068(6) 0.0912(4) 0.044(2) Uani 0.826(7) 1 d P A 1
C50 C 0.8057(9) 0.2108(6) 0.5397(4) 0.045(2) Uani 0.826(7) 1 d P A 1
C51 C 0.8605(9) 0.4152(5) 0.4333(5) 0.0352(19) Uani 0.826(7) 1 d P A 1
C52 C 1.1144(8) 0.2515(8) 0.3425(7) 0.060(3) Uani 0.826(7) 1 d P A 1
C54 C 0.3221(7) 0.1167(5) 0.2089(6) 0.046(2) Uani 0.826(7) 1 d P A 1
C55 C 0.8437(12) 0.0652(6) 0.4965(9) 0.041(3) Uani 0.826(7) 1 d P A 1
C56 C 1.0501(8) 0.3290(7) 0.4689(5) 0.046(2) Uani 0.826(7) 1 d P A 1
C57 C 0.7053(11) 0.2509(10) 0.5246(5) 0.047(3) Uani 0.826(7) 1 d P A 1
C58 C 0.9559(9) 0.4138(5) 0.3906(5) 0.0334(18) Uani 0.826(7) 1 d P A 1
C59 C 0.3526(10) -0.0045(8) 0.2706(7) 0.050(3) Uani 0.826(7) 1 d P A 1
C61 C 0.9317(9) 0.2492(8) 0.5356(4) 0.043(2) Uani 0.826(7) 1 d P A 1
C62 C 0.7634(13) 0.1176(7) 0.5205(5) 0.048(2) Uani 0.826(7) 1 d P A 1
C63 C 0.7279(12) 0.0738(12) 0.0887(5) 0.052(3) Uani 0.826(7) 1 d P A 1
C65 C 0.9571(11) 0.3293(7) 0.5106(5) 0.043(2) Uani 0.826(7) 1 d P A 1
C66 C 0.3877(8) -0.0427(5) 0.2085(6) 0.049(2) Uani 0.826(7) 1 d P A 1
C67 C 0.9714(8) 0.1042(6) 0.4910(5) 0.046(2) Uani 0.826(7) 1 d P A 1
C68 C 1.0476(7) 0.3694(5) 0.4053(5) 0.043(2) Uani 0.826(7) 1 d P A 1
C69 C 0.6265(10) 0.1145(6) 0.0721(4) 0.046(2) Uani 0.826(7) 1 d P A 1
C70 C 1.1122(7) 0.2089(6) 0.4045(7) 0.053(3) Uani 0.826(7) 1 d P A 1
C71 C 1.0023(9) 0.0655(6) 0.4274(6) 0.045(2) Uani 0.826(7) 1 d P A 1
C72 C 0.4791(10) -0.0887(5) 0.2209(6) 0.044(2) Uani 0.826(7) 1 d P A 1
C73 C 0.5721(10) -0.0904(5) 0.1782(5) 0.042(2) Uani 0.826(7) 1 d P A 1
C74 C 0.4591(8) 0.2192(5) 0.1196(4) 0.0401(19) Uani 0.826(7) 1 d P A 1
C75 C 1.0836(8) 0.2472(8) 0.4680(6) 0.051(2) Uani 0.826(7) 1 d P A 1
C76 C 0.3485(8) 0.0765(8) 0.1440(5) 0.046(2) Uani 0.826(7) 1 d P A 1
C78 C 0.4771(11) -0.0041(6) 0.1025(5) 0.042(2) Uani 0.826(7) 1 d P A 1
C79 C 0.5764(10) -0.0442(5) 0.1210(5) 0.049(2) Uani 0.826(7) 1 d P A 1
C1 C 0.6804(6) 0.3373(3) 0.1728(3) 0.0302(12) Uani 1 1 d D . .
C2 C 0.5250(5) 0.3372(3) 0.2401(4) 0.0293(12) Uani 1 1 d D . .
C4 C 0.9097(6) -0.0120(4) 0.3691(5) 0.0472(18) Uani 1 1 d D . .
C5 C 0.8899(5) 0.4165(3) 0.3120(4) 0.0298(12) Uani 1 1 d D . .
C6 C 0.7504(7) -0.0116(4) 0.4397(4) 0.0423(16) Uani 1 1 d D . .
C7 C 0.7399(6) 0.4180(3) 0.3823(3) 0.0311(12) Uani 1 1 d D . .
C9 C 0.5451(6) -0.0888(4) 0.3002(4) 0.0395(15) Uani 1 1 d D . .
C10 C 0.6154(7) 0.3341(4) 0.4467(4) 0.0393(15) Uani 1 1 d D . .
C11 C 0.6432(5) 0.3947(3) 0.2296(3) 0.0271(11) Uani 1 1 d D A .
C12 C 0.7651(5) 0.4404(3) 0.3095(3) 0.0232(10) Uani 1 1 d . A .
C13 C 0.6141(6) 0.3732(4) 0.3825(4) 0.0398(15) Uani 1 1 d D A .
C14 C 0.6940(7) -0.0906(4) 0.2305(4) 0.0430(16) Uani 1 1 d D . .
C15 C 0.4134(6) -0.0044(4) 0.3447(5) 0.0472(19) Uani 1 1 d D . .
C16 C 1.0194(6) 0.3305(4) 0.2679(5) 0.0459(18) Uani 1 1 d D . .
C18 C 0.9162(6) 0.3711(4) 0.2507(4) 0.0408(15) Uani 1 1 d D A .
C19 C 0.4099(7) 0.2553(5) 0.3076(5) 0.0468(18) Uani 1 1 d D . .
C20 C 0.8103(7) 0.3321(5) 0.1820(4) 0.0412(15) Uani 1 1 d . A .
C21 C 0.6245(8) 0.0742(5) 0.4816(4) 0.0502(19) Uani 1 1 d D . .
C22 C 0.5123(6) 0.3338(4) 0.3131(4) 0.0356(14) Uani 1 1 d . A .
C23 C 0.8226(9) -0.0089(5) 0.1640(5) 0.054(2) Uani 1 1 d D . .
C24 C 0.5169(7) -0.0444(4) 0.3633(4) 0.0443(16) Uani 1 1 d D A .
C25 C 0.5109(7) 0.2568(5) 0.4377(4) 0.0445(16) Uani 1 1 d . A .
C27 C 0.6203(7) -0.0075(5) 0.4305(5) 0.0463(18) Uani 1 1 d . A .
C29 C 0.8090(8) 0.2500(5) 0.1311(4) 0.0502(18) Uani 1 1 d D . .
C30 C 0.9253(7) -0.0091(4) 0.2966(6) 0.052(2) Uani 1 1 d . A .
C31 C 0.3628(6) 0.1232(4) 0.3468(5) 0.0473(19) Uani 1 1 d D . .
C33 C 1.0732(7) 0.2020(5) 0.2679(6) 0.056(2) Uani 1 1 d D . .
C36 C 0.4183(8) 0.0724(6) 0.3923(5) 0.054(2) Uani 1 1 d . A .
C38 C 0.5687(9) 0.2037(5) 0.4852(5) 0.056(2) Uani 1 1 d D . .
C39 C 1.0274(7) 0.0709(5) 0.3055(6) 0.063(3) Uani 1 1 d D . .
C40 C 1.0215(7) 0.1091(5) 0.2422(5) 0.061(2) Uani 1 1 d D A .
C43 C 0.9239(8) 0.0685(5) 0.1749(5) 0.056(2) Uani 1 1 d . A .
C44 C 0.4129(7) 0.2158(5) 0.3694(5) 0.0505(19) Uani 1 1 d D A .
C45 C 0.5207(8) 0.1120(5) 0.4593(5) 0.063(2) Uani 1 1 d D A .
C48 C 0.8194(8) -0.0479(4) 0.2263(5) 0.051(2) Uani 1 1 d D A .
C53 C 0.6765(6) -0.0895(3) 0.3042(4) 0.0359(14) Uani 1 1 d . A .
C60 C 0.8647(10) 0.1213(5) 0.1264(5) 0.063(2) Uani 1 1 d D . .
C64 C 1.0148(7) 0.2524(6) 0.2194(6) 0.060(2) Uani 1 1 d . A .
C77 C 0.9111(8) 0.2119(5) 0.1528(5) 0.058(2) Uani 1 1 d D A .
C80 C 0.7817(6) -0.0503(4) 0.3739(4) 0.0401(16) Uani 1 1 d D A .
C1A C 0.7872(6) 0.5390(3) 0.3134(3) 0.0284(12) Uani 1 1 d . . .
H1 H 0.7326 0.5627 0.3412 0.034 Uiso 1 1 calc R A .
H2 H 0.8809 0.5729 0.3388 0.034 Uiso 1 1 calc R . .
C2A C 0.6166(5) 0.4749(4) 0.2026(4) 0.0338(14) Uani 1 1 d . . .
H3 H 0.5828 0.4619 0.1457 0.041 Uiso 1 1 calc R A .
H4 H 0.5526 0.4947 0.2246 0.041 Uiso 1 1 calc R . .
C3A C 0.7568(5) 0.6256(3) 0.2157(3) 0.0288(12) Uani 1 1 d . . .
C1B C 0.9031(5) 0.6791(3) 0.2459(3) 0.0265(11) Uani 1 1 d . A .
C2B C 1.0000(6) 0.6376(4) 0.2484(4) 0.0330(13) Uani 1 1 d . . .
H5 H 0.9757 0.5763 0.2360 0.040 Uiso 1 1 calc R A .
C3B C 1.1318(6) 0.6851(4) 0.2687(4) 0.0332(13) Uani 1 1 d . A .
H6 H 1.1972 0.6562 0.2723 0.040 Uiso 1 1 calc R . .
C4B C 1.1682(5) 0.7744(4) 0.2838(3) 0.0292(12) Uani 1 1 d . . .
H7 H 1.2580 0.8068 0.2961 0.035 Uiso 1 1 calc R A .
C5B C 1.0727(5) 0.8161(4) 0.2808(4) 0.0305(12) Uani 1 1 d . A .
H8 H 1.0969 0.8773 0.2909 0.037 Uiso 1 1 calc R . .
C6B C 0.9418(5) 0.7689(3) 0.2631(3) 0.0292(12) Uani 1 1 d . . .
H9 H 0.8774 0.7983 0.2627 0.035 Uiso 1 1 calc R A .
C1C C 0.6696(5) 0.6677(4) 0.2533(4) 0.0322(13) Uani 1 1 d . A .
C2C C 0.7125(5) 0.7085(4) 0.3310(4) 0.0318(13) Uani 1 1 d . . .
H10 H 0.8016 0.7182 0.3597 0.038 Uiso 1 1 calc R A .
C3C C 0.6297(6) 0.7358(4) 0.3683(4) 0.0362(14) Uani 1 1 d . A .
H11 H 0.6616 0.7630 0.4219 0.043 Uiso 1 1 calc R . .
C4C C 0.4996(6) 0.7231(4) 0.3266(5) 0.0416(16) Uani 1 1 d . . .
H12 H 0.4421 0.7418 0.3516 0.050 Uiso 1 1 calc R A .
C5C C 0.4549(6) 0.6840(4) 0.2500(5) 0.0430(16) Uani 1 1 d . A .
H13 H 0.3663 0.6766 0.2217 0.052 Uiso 1 1 calc R . .
C6C C 0.5373(6) 0.6543(4) 0.2119(4) 0.0375(14) Uani 1 1 d . . .
H14 H 0.5038 0.6254 0.1586 0.045 Uiso 1 1 calc R A .
C1D C 0.7204(6) 0.6160(4) 0.1281(4) 0.0365(14) Uani 1 1 d . A .
C2D C 0.7319(8) 0.5470(5) 0.0797(4) 0.0491(18) Uani 1 1 d . . .
H15 H 0.7590 0.5027 0.0997 0.059 Uiso 1 1 calc R A .
C3D C 0.7030(10) 0.5421(6) -0.0004(5) 0.072(3) Uani 1 1 d . A .
H16 H 0.7022 0.4918 -0.0349 0.086 Uiso 1 1 calc R . .
C4D C 0.6760(9) 0.6108(7) -0.0280(5) 0.073(3) Uani 1 1 d . . .
H17 H 0.6631 0.6100 -0.0808 0.088 Uiso 1 1 calc R A .
C5D C 0.6682(8) 0.6796(7) 0.0218(5) 0.066(3) Uani 1 1 d . A .
H18 H 0.6472 0.7259 0.0025 0.079 Uiso 1 1 calc R . .
C6D C 0.6898(6) 0.6840(5) 0.0985(4) 0.0469(18) Uani 1 1 d . . .
H19 H 0.6842 0.7329 0.1318 0.056 Uiso 1 1 calc R A .
C1S C 0.4394(6) 0.4848(4) 0.4652(4) 0.0444(17) Uani 1 1 d D . .
H39 H 0.3633 0.4922 0.4819 0.053 Uiso 1 1 calc R . .
H40 H 0.4215 0.4223 0.4429 0.053 Uiso 1 1 calc R . .
C2S C 0.4514(7) 0.5326(4) 0.4032(4) 0.0470(18) Uani 1 1 d D . .
H20 H 0.4667 0.5948 0.4253 0.056 Uiso 1 1 calc R . .
H21 H 0.5296 0.5269 0.3881 0.056 Uiso 1 1 calc R . .
C3S C 0.3323(8) 0.5015(5) 0.3312(5) 0.059(2) Uani 1 1 d D . .
H41 H 0.3481 0.5355 0.2943 0.089 Uiso 1 1 calc R . .
H42 H 0.2545 0.5084 0.3451 0.089 Uiso 1 1 calc R . .
H43 H 0.3175 0.4404 0.3078 0.089 Uiso 1 1 calc R . .
C1T C -0.055(2) 0.8905(15) 0.0120(11) 0.199(11) Uani 1 1 d D . .
H44 H -0.0569 0.9489 0.0332 0.299 Uiso 1 1 calc R . .
H45 H -0.1453 0.8518 -0.0111 0.299 Uiso 1 1 calc R . .
H46 H -0.0104 0.8919 -0.0275 0.299 Uiso 1 1 calc R . .
C2T C 0.0190(12) 0.8578(11) 0.0764(11) 0.176(11) Uani 1 1 d D . .
H28 H 0.1085 0.8992 0.1002 0.211 Uiso 1 1 calc R . .
H29 H -0.0259 0.8591 0.1164 0.211 Uiso 1 1 calc R . .
C3T C 0.0328(18) 0.7685(13) 0.0551(15) 0.208(12) Uani 1 1 d D . .
H30 H -0.0168 0.7322 0.0816 0.249 Uiso 1 1 calc R . .
H31 H -0.0125 0.7447 -0.0009 0.249 Uiso 1 1 calc R . .
C4T C 0.1650(17) 0.7558(11) 0.0709(10) 0.216(15) Uani 1 1 d D . .
H32 H 0.2078 0.7767 0.1273 0.259 Uiso 1 1 calc R . .
H33 H 0.2160 0.7953 0.0473 0.259 Uiso 1 1 calc R . .
C5T C 0.184(3) 0.6693(15) 0.0469(15) 0.37(3) Uani 1 1 d D . .
H34 H 0.2101 0.6486 0.0938 0.440 Uiso 1 1 calc R . .
H35 H 0.2595 0.6778 0.0261 0.440 Uiso 1 1 calc R . .
C6T C 0.070(3) 0.5975(17) -0.012(2) 0.66(7) Uani 1 1 d D . .
H47 H 0.0969 0.5455 -0.0233 0.985 Uiso 1 1 calc R . .
H48 H 0.0429 0.6159 -0.0597 0.985 Uiso 1 1 calc R . .
H49 H -0.0045 0.5848 0.0084 0.985 Uiso 1 1 calc R . .
La1A La 0.60057(5) 0.18932(3) 0.22358(3) 0.02773(15) Uani 0.6818(13) 1 d P A 1
La2A La 0.82123(5) 0.12448(3) 0.38413(3) 0.03547(17) Uani 0.6818(13) 1 d P A 1
La1B La 0.6149(4) 0.05058(14) 0.2424(2) 0.0440(10) Uani 0.205(3) 1 d P A 2
La2B La 0.8204(4) 0.27427(12) 0.37261(17) 0.0332(10) Uani 0.205(3) 1 d P A 2
La1C La 0.5763(6) 0.0615(4) 0.2684(5) 0.0478(19) Uani 0.104(3) 1 d P A 2
La2C La 0.8690(6) 0.2659(3) 0.3473(4) 0.0328(18) Uani 0.104(3) 1 d P A 2
N1 N 0.7456(4) 0.5393(3) 0.2323(3) 0.0274(10) Uani 1 1 d . A .
C169 C 0.954(3) 0.4116(16) 0.4509(15) 0.016(5) Uani 0.174(7) 1 d PU A 2
C175 C 0.859(5) 0.065(4) 0.482(4) 0.06(3) Uani 0.174(7) 1 d PDU A 2
C180 C 1.074(6) 0.295(3) 0.470(4) 0.07(2) Uani 0.174(7) 1 d PDU A 2
C183 C 0.446(3) -0.081(3) 0.2373(16) 0.028(10) Uani 0.174(7) 1 d PDU A 2
C185 C 0.358(4) 0.029(3) 0.152(2) 0.030(9) Uani 0.174(7) 1 d PDU A 2
C190 C 0.942(5) 0.214(2) 0.528(3) 0.044(13) Uani 0.174(7) 1 d PDU A 2
C187 C 0.486(4) -0.084(2) 0.162(2) 0.035(8) Uani 0.174(7) 1 d PU A 2
C189 C 1.041(4) 0.213(2) 0.490(2) 0.025(9) Uani 0.174(7) 1 d PDU A 2
C97 C 0.431(4) -0.021(3) 0.118(3) 0.035(10) Uani 0.174(7) 1 d PDU A 2
C188 C 0.998(5) 0.346(2) 0.497(3) 0.041(14) Uani 0.174(7) 1 d PDU A 2
C191 C 0.653(5) 0.034(4) 0.089(3) 0.048(11) Uani 0.174(7) 1 d PU A 2
C193 C 0.3738 0.1936 0.1875 0.064(15) Uani 0.174(7) 1 d PU A 2
C195 C 1.107(3) 0.301(2) 0.4076(19) 0.025(6) Uani 0.174(7) 1 d PU A 2
C196 C 0.993(3) 0.409(2) 0.3721(17) 0.024(9) Uani 0.174(7) 1 d PDU A 2
C198 C 0.327(2) 0.0283(17) 0.2107(17) 0.017(5) Uani 0.174(7) 1 d PU A 2
C205 C 0.949(5) 0.055(2) 0.4398(16) 0.041(11) Uani 0.174(7) 1 d PDU A 2
C206 C 0.842(4) 0.137(2) 0.519(2) 0.033(8) Uani 0.174(7) 1 d PU A 2
C207 C 1.088(8) 0.1422(12) 0.3746(8) 0.06(2) Uani 0.174(7) 1 d PDU A 2
C210 C 0.8290(14) 0.415(3) 0.4549(18) 0.046(15) Uani 0.174(7) 1 d PDU A 2
C209 C 0.619(4) -0.082(3) 0.1583(17) 0.046(12) Uani 0.174(7) 1 d PDU A 2
C212 C 0.7544(17) 0.360(3) 0.491(2) 0.051(17) Uani 0.174(7) 1 d PDU A 2
C211 C 0.687(2) -0.025(5) 0.121(4) 0.05(2) Uani 0.174(7) 1 d PDU A 2
C208 C 1.045(4) 0.139(3) 0.449(2) 0.045(9) Uani 0.174(7) 1 d PU A 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'
N N 0.0061 0.0033 '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
C193 C81 C19 107(3) .
C193 C81 C83 122(3) .
C19 C81 C83 118(3) .
C198 C83 C81 118(3) .
C198 C83 C31 133(3) .
C81 C83 C31 101(3) .
C198 C83 La1C 58(2) .
C81 C83 La1C 102(4) .
C31 C83 La1C 89(2) .
C196 C142 C16 103(3) .
C196 C142 C195 116(3) .
C16 C142 C195 131(4) .
C196 C142 La2C 73(4) .
C16 C142 La2C 87(4) .
C195 C142 La2C 77(4) .
C196 C142 La2B 62(3) .
C16 C142 La2B 96(4) .
C195 C142 La2B 78(4) .
La2C C142 La2B 12.6(4) .
C183 C141 C15 107(3) .
C183 C141 C198 119(3) .
C15 C141 C198 127(3) .
C183 C141 La1C 73(3) .
C15 C141 La1C 89(3) .
C198 C141 La1C 82(3) .
C183 C141 La1B 62(3) .
C15 C141 La1B 99(3) .
C198 C141 La1B 83(3) .
La1C C141 La1B 12.8(4) .
C207 C91 C33 108.2(8) .
C207 C91 C195 117(3) .
C33 C91 C195 129(2) .
C207 C91 La2C 103(4) .
C33 C91 La2C 90.1(19) .
C195 C91 La2C 57.2(18) .
C206 C112 C132 121(4) .
C206 C112 C21 114(3) .
C132 C112 C21 108.6(9) .
C124 C122 C2 120(3) .
C124 C122 C193 132(4) .
C2 C122 C193 100.3(18) .
C146 C124 C122 123(6) .
C146 C124 C1 125(6) .
C122 C124 C1 98(3) .
C163 C132 C112 129(4) .
C163 C132 C38 118(4) .
C112 C132 C38 107.8(9) .
C191 C136 C147 125(6) .
C191 C136 C60 117(5) .
C147 C136 C60 107.5(9) .
C144 C145 C148 115(4) .
C144 C145 C146 113(4) .
C148 C145 C146 122(5) .
C124 C146 C147 124(3) .
C124 C146 C145 123(4) .
C147 C146 C145 109(3) .
C191 C148 C97 139(5) .
C191 C148 C145 115(5) .
C97 C148 C145 98(4) .
C191 C148 La1B 85(3) .
C97 C148 La1B 66(2) .
C145 C148 La1B 97(3) .
C146 C147 C136 123(5) .
C146 C147 C29 113(4) .
C136 C147 C29 108.0(9) .
C163 C162 C190 121(4) .
C163 C162 C188 122(4) .
C190 C162 C188 107.7(8) .
C163 C162 La2B 82(2) .
C190 C162 La2B 97(3) .
C188 C162 La2B 63(3) .
C132 C163 C212 129(4) .
C132 C163 C162 109(4) .
C212 C163 C162 113(4) .
C132 C163 La2B 104(5) .
C212 C163 La2B 68(3) .
C162 C163 La2B 69(2) .
C145 C144 C185 106(3) .
C145 C144 C193 132(4) .
C185 C144 C193 111(3) .
C76 C3 C74 122.3(10) .
C76 C3 C34 106.5(8) .
C74 C3 C34 120.5(10) .
C76 C3 La1A 86.1(5) .
C74 C3 La1A 67.7(4) .
C34 C3 La1A 85.6(5) .
C61 C8 C75 107.9(8) .
C61 C8 C67 122.7(11) .
C75 C8 C67 120.6(11) .
C61 C8 La2A 89.0(5) .
C75 C8 La2A 89.1(6) .
C67 C8 La2A 64.7(4) .
C54 C17 C19 120.3(8) .
C54 C17 C28 124.6(8) .
C19 C17 C28 105.1(6) .
C54 C17 La1A 83.5(5) .
C19 C17 La1A 93.5(4) .
C28 C17 La1A 62.6(4) .
C70 C26 C39 120.3(11) .
C70 C26 C71 124.3(10) .
C39 C26 C71 106.6(9) .
C70 C26 La2A 87.6(5) .
C39 C26 La2A 92.4(5) .
C71 C26 La2A 60.8(4) .
C74 C28 C2 122.2(8) .
C74 C28 C17 118.9(7) .
C2 C28 C17 108.8(7) .
C74 C28 La1A 69.3(4) .
C2 C28 La1A 85.8(4) .
C17 C28 La1A 84.2(4) .
C23 C32 C79 121.0(14) .
C23 C32 C63 108.9(11) .
C79 C32 C63 120.3(12) .
C69 C34 C78 121.1(12) .
C69 C34 C3 123.2(11) .
C78 C34 C3 107.1(10) .
C69 C34 La1A 83.1(5) .
C78 C34 La1A 96.2(5) .
C3 C34 La1A 62.3(4) .
C10 C35 C42 120.7(9) .
C10 C35 C57 109.2(8) .
C42 C35 C57 120.2(9) .
C1 C37 C74 124.5(12) .
C1 C37 C49 107.6(10) .
C74 C37 C49 119.0(9) .
C1 C37 La1A 87.6(5) .
C74 C37 La1A 68.6(5) .
C49 C37 La1A 85.8(6) .
C68 C41 C16 121.4(13) .
C68 C41 C52 120.6(10) .
C16 C41 C52 108.5(12) .
C35 C42 C65 118.9(9) .
C35 C42 C51 117.4(8) .
C65 C42 C51 116.4(9) .
C31 C46 C59 108.8(10) .
C31 C46 C54 120.5(10) .
C59 C46 C54 123.2(12) .
C78 C47 C66 122.7(11) .
C78 C47 C76 107.7(8) .
C66 C47 C76 120.0(11) .
C69 C49 C29 117.3(10) .
C69 C49 C37 123.5(9) .
C29 C49 C37 109.4(7) .
C69 C49 La1A 83.0(5) .
C29 C49 La1A 95.7(4) .
C37 C49 La1A 61.8(5) .
C61 C50 C57 121.2(10) .
C61 C50 C62 115.4(10) .
C57 C50 C62 116.3(10) .
C61 C50 La2A 72.0(5) .
C57 C50 La2A 107.0(5) .
C62 C50 La2A 65.3(5) .
C42 C51 C7 120.0(8) .
C42 C51 C58 121.4(8) .
C7 C51 C58 108.7(7) .
C33 C52 C41 109.6(9) .
C33 C52 C70 119.1(10) .
C41 C52 C70 121.7(11) .
C17 C54 C76 115.9(9) .
C17 C54 C46 118.0(10) .
C76 C54 C46 118.7(9) .
C17 C54 La1A 68.7(4) .
C76 C54 La1A 70.4(5) .
C46 C54 La1A 104.7(5) .
C67 C55 C6 122.2(14) .
C67 C55 C62 121.7(9) .
C6 C55 C62 105.4(10) .
C67 C55 La2A 70.1(7) .
C6 C55 La2A 82.1(7) .
C62 C55 La2A 86.8(6) .
C65 C56 C68 122.2(10) .
C65 C56 C75 107.2(8) .
C68 C56 C75 121.5(11) .
C50 C57 C38 123.4(12) .
C50 C57 C35 119.0(10) .
C38 C57 C35 106.7(9) .
C68 C58 C5 121.8(8) .
C68 C58 C51 122.1(8) .
C5 C58 C51 106.6(7) .
C15 C59 C66 121.8(11) .
C15 C59 C46 108.5(11) .
C66 C59 C46 118.9(10) .
C50 C61 C8 123.1(11) .
C50 C61 C65 119.5(11) .
C8 C61 C65 108.2(9) .
C50 C61 La2A 80.9(5) .
C8 C61 La2A 61.7(5) .
C65 C61 La2A 99.2(5) .
C50 C62 C21 117.2(9) .
C50 C62 C55 123.0(10) .
C21 C62 C55 110.8(8) .
C50 C62 La2A 86.5(5) .
C21 C62 La2A 93.5(5) .
C55 C62 La2A 61.3(7) .
C69 C63 C60 123.3(14) .
C69 C63 C32 120.1(12) .
C60 C63 C32 107.7(11) .
C42 C65 C56 121.4(11) .
C42 C65 C61 121.0(12) .
C56 C65 C61 108.6(9) .
C72 C66 C59 119.7(10) .
C72 C66 C47 114.1(10) .
C59 C66 C47 120.0(9) .
C71 C67 C55 116.8(10) .
C71 C67 C8 114.9(9) .
C55 C67 C8 114.1(9) .
C71 C67 La2A 76.0(5) .
C55 C67 La2A 75.2(6) .
C8 C67 La2A 80.7(4) .
C58 C68 C41 118.3(10) .
C58 C68 C56 116.1(9) .
C41 C68 C56 118.0(10) .
C34 C69 C49 116.8(10) .
C34 C69 C63 119.5(11) .
C49 C69 C63 116.0(11) .
C34 C69 La1A 69.4(5) .
C49 C69 La1A 68.5(4) .
C63 C69 La1A 105.9(5) .
C75 C70 C26 115.2(10) .
C75 C70 C52 119.4(10) .
C26 C70 C52 117.9(11) .
C75 C70 La2A 71.8(5) .
C26 C70 La2A 65.6(5) .
C52 C70 La2A 106.1(5) .
C67 C71 C4 122.0(9) .
C67 C71 C26 120.6(8) .
C4 C71 C26 106.8(9) .
C67 C71 La2A 70.3(5) .
C4 C71 La2A 81.5(4) .
C26 C71 La2A 87.0(5) .
C66 C72 C73 123.0(9) .
C66 C72 C9 118.6(9) .
C73 C72 C9 107.6(8) .
C79 C73 C14 119.2(9) .
C79 C73 C72 121.4(9) .
C14 C73 C72 107.8(8) .
C28 C74 C37 112.2(8) .
C28 C74 C3 115.6(8) .
C37 C74 C3 116.9(9) .
C28 C74 La1A 76.4(4) .
C37 C74 La1A 76.3(5) .
C3 C74 La1A 77.4(4) .
C70 C75 C8 124.2(11) .
C70 C75 C56 118.6(11) .
C8 C75 C56 108.1(9) .
C70 C75 La2A 81.8(5) .
C8 C75 La2A 61.5(5) .
C56 C75 La2A 99.1(4) .
C54 C76 C3 122.6(10) .
C54 C76 C47 119.1(10) .
C3 C76 C47 108.9(8) .
C54 C76 La1A 81.4(5) .
C3 C76 La1A 62.8(4) .
C47 C76 La1A 96.6(4) .
C79 C78 C47 121.7(11) .
C79 C78 C34 120.4(12) .
C47 C78 C34 109.7(10) .
C78 C79 C73 116.4(10) .
C78 C79 C32 118.5(11) .
C73 C79 C32 118.4(11) .
C20 C1 C37 108.3(9) .
C20 C1 C124 119(4) .
C37 C1 C124 11(2) .
C20 C1 C11 124.4(5) .
C37 C1 C11 124.1(8) .
C124 C1 C11 113(2) .
C20 C1 La1A 94.0(3) .
C37 C1 La1A 61.7(5) .
C124 C1 La1A 59(5) .
C11 C1 La1A 95.1(3) .
C22 C2 C28 107.8(6) .
C22 C2 C122 131.2(15) .
C28 C2 C122 27.9(14) .
C22 C2 C11 122.6(5) .
C28 C2 C11 126.7(6) .
C122 C2 C11 99.1(16) .
C22 C2 La1A 92.7(3) .
C28 C2 La1A 62.7(3) .
C122 C2 La1A 55.4(12) .
C11 C2 La1A 96.8(3) .
C30 C4 C80 119.2(7) .
C30 C4 C205 131(2) .
C80 C4 C205 95(2) .
C30 C4 C71 109.4(7) .
C80 C4 C71 121.3(8) .
C205 C4 C71 26.9(18) .
C30 C4 La2A 95.0(4) .
C80 C4 La2A 79.2(3) .
C205 C4 La2A 55.8(18) .
C71 C4 La2A 65.3(4) .
C18 C5 C196 97.6(17) .
C18 C5 C58 119.3(6) .
C196 C5 C58 24.3(15) .
C18 C5 C12 126.3(5) .
C196 C5 C12 134.0(17) .
C58 C5 C12 109.9(6) .
C18 C5 La2C 79.7(4) .
C196 C5 La2C 61.0(15) .
C58 C5 La2C 60.2(3) .
C12 C5 La2C 109.5(4) .
C18 C5 La2B 95.1(4) .
C196 C5 La2B 65.3(16) .
C58 C5 La2B 56.4(3) .
C12 C5 La2B 94.7(3) .
La2C C5 La2B 16.94(14) .
C27 C6 C80 119.0(7) .
C27 C6 C175 119(3) .
C80 C6 C175 107(2) .
C27 C6 C55 109.6(9) .
C80 C6 C55 120.8(9) .
C175 C6 C55 14(2) .
C27 C6 La2A 94.4(3) .
C80 C6 La2A 79.0(3) .
C175 C6 La2A 56(4) .
C55 C6 La2A 65.1(6) .
C13 C7 C51 123.9(6) .
C13 C7 C210 104.3(6) .
C51 C7 C210 23.5(13) .
C13 C7 C12 121.9(5) .
C51 C7 C12 109.2(6) .
C210 C7 C12 132.0(10) .
C13 C7 La2B 92.9(3) .
C51 C7 La2B 57.0(3) .
C210 C7 La2B 66(2) .
C12 C7 La2B 97.5(3) .
C24 C9 C183 100.7(16) .
C24 C9 C53 121.5(6) .
C183 C9 C53 128.4(18) .
C24 C9 C72 121.3(7) .
C183 C9 C72 22.0(14) .
C53 C9 C72 107.0(7) .
C24 C9 La1C 81.3(4) .
C183 C9 La1C 62.4(18) .
C53 C9 La1C 94.1(4) .
C72 C9 La1C 63.4(4) .
C24 C9 La1B 96.3(4) .
C183 C9 La1B 64.0(18) .
C53 C9 La1B 81.9(3) .
C72 C9 La1B 58.2(4) .
La1C C9 La1B 15.85(17) .
C35 C10 C13 123.5(7) .
C35 C10 C25 108.7(7) .
C13 C10 C25 119.3(6) .
C35 C10 C212 21.3(11) .
C13 C10 C212 103.8(6) .
C25 C10 C212 129.8(15) .
C1 C11 C2 104.4(4) .
C1 C11 C2A 112.9(5) .
C2 C11 C2A 112.8(4) .
C1 C11 C12 111.6(4) .
C2 C11 C12 113.8(4) .
C2A C11 C12 101.6(4) .
C5 C12 C7 101.1(4) .
C5 C12 C1A 111.1(4) .
C7 C12 C1A 111.9(4) .
C5 C12 C11 115.4(5) .
C7 C12 C11 115.5(4) .
C1A C12 C11 102.1(4) .
C22 C13 C7 120.4(5) .
C22 C13 C10 118.5(6) .
C7 C13 C10 113.8(5) .
C22 C13 La2B 103.8(4) .
C7 C13 La2B 60.3(3) .
C10 C13 La2B 79.1(3) .
C48 C14 C53 119.2(7) .
C48 C14 C209 96(2) .
C53 C14 C209 136(2) .
C48 C14 C73 123.0(7) .
C53 C14 C73 108.1(7) .
C209 C14 C73 28.7(18) .
C48 C14 La1B 94.5(4) .
C53 C14 La1B 84.4(4) .
C209 C14 La1B 66(2) .
C73 C14 La1B 59.1(4) .
C59 C15 C36 107.5(8) .
C59 C15 C141 19.8(16) .
C36 C15 C141 126(2) .
C59 C15 C24 121.9(9) .
C36 C15 C24 121.2(7) .
C141 C15 C24 102.5(16) .
C59 C15 La1C 64.9(5) .
C36 C15 La1C 98.8(4) .
C141 C15 La1C 59(3) .
C24 C15 La1C 77.5(4) .
C41 C16 C64 107.3(10) .
C41 C16 C142 18(2) .
C64 C16 C142 125(2) .
C41 C16 C18 121.1(10) .
C64 C16 C18 122.1(7) .
C142 C16 C18 103.9(17) .
C41 C16 La2C 62.5(5) .
C64 C16 La2C 99.1(4) .
C142 C16 La2C 60(4) .
C18 C16 La2C 79.0(4) .
C5 C18 C20 117.1(6) .
C5 C18 C16 117.7(6) .
C20 C18 C16 118.1(6) .
C5 C18 La2C 70.8(4) .
C20 C18 La2C 104.1(4) .
C16 C18 La2C 70.0(4) .
C44 C19 C81 98.5(19) .
C44 C19 C17 122.5(7) .
C81 C19 C17 24.7(18) .
C44 C19 C22 122.1(7) .
C81 C19 C22 131(2) .
C17 C19 C22 107.6(6) .
C18 C20 C1 123.9(6) .
C18 C20 C29 118.6(6) .
C1 C20 C29 111.1(6) .
C45 C21 C112 105.8(7) .
C45 C21 C62 128.4(7) .
C112 C21 C62 23.6(11) .
C45 C21 C27 119.0(7) .
C112 C21 C27 127.6(16) .
C62 C21 C27 104.7(7) .
C13 C22 C2 124.2(5) .
C13 C22 C19 119.5(6) .
C2 C22 C19 110.6(6) .
C48 C23 C43 119.9(8) .
C48 C23 C211 105(2) .
C43 C23 C211 124(3) .
C48 C23 C32 120.5(10) .
C43 C23 C32 108.8(10) .
C211 C23 C32 16(2) .
C27 C24 C9 116.6(6) .
C27 C24 C15 119.7(7) .
C9 C24 C15 116.2(7) .
C27 C24 La1C 103.0(4) .
C9 C24 La1C 68.5(4) .
C15 C24 La1C 71.9(4) .
C44 C25 C10 122.8(7) .
C44 C25 C38 118.8(7) .
C10 C25 C38 107.5(7) .
C24 C27 C6 124.4(7) .
C24 C27 C21 118.9(6) .
C6 C27 C21 109.4(7) .
C24 C27 La2A 103.6(4) .
C6 C27 La2A 58.5(3) .
C21 C27 La2A 80.0(4) .
C77 C29 C147 105.9(7) .
C77 C29 C49 128.2(7) .
C147 C29 C49 23.8(14) .
C77 C29 C20 120.4(7) .
C147 C29 C20 127(2) .
C49 C29 C20 103.6(7) .
C4 C30 C48 122.6(6) .
C4 C30 C39 108.5(8) .
C48 C30 C39 121.1(8) .
C4 C30 La2A 58.2(3) .
C48 C30 La2A 102.4(4) .
C39 C30 La2A 79.9(4) .
C46 C31 C36 105.5(8) .
C46 C31 C44 123.7(8) .
C36 C31 C44 120.9(8) .
C46 C31 C83 17.1(15) .
C36 C31 C83 121.9(18) .
C44 C31 C83 107.4(16) .
C52 C33 C40 126.8(8) .
C52 C33 C91 21.5(8) .
C40 C33 C91 105.6(7) .
C52 C33 C64 106.4(8) .
C40 C33 C64 117.7(8) .
C91 C33 C64 125.8(14) .
C45 C36 C15 121.0(7) .
C45 C36 C31 119.9(8) .
C15 C36 C31 109.7(8) .
C45 C38 C57 123.5(9) .
C45 C38 C132 106.4(7) .
C57 C38 C132 17.2(10) .
C45 C38 C25 119.5(7) .
C57 C38 C25 107.9(8) .
C132 C38 C25 123(2) .
C40 C39 C26 124.2(8) .
C40 C39 C207 106.0(7) .
C26 C39 C207 18.6(11) .
C40 C39 C30 118.9(8) .
C26 C39 C30 108.7(9) .
C207 C39 C30 126(2) .
C43 C40 C39 118.8(8) .
C43 C40 C33 122.0(8) .
C39 C40 C33 111.4(6) .
C40 C43 C23 124.0(8) .
C40 C43 C60 119.4(8) .
C23 C43 C60 107.2(8) .
C25 C44 C19 117.6(7) .
C25 C44 C31 120.2(7) .
C19 C44 C31 114.6(7) .
C36 C45 C38 120.6(7) .
C36 C45 C21 120.3(7) .
C38 C45 C21 110.9(6) .
C14 C48 C23 117.4(8) .
C14 C48 C30 118.3(7) .
C23 C48 C30 117.2(7) .
C14 C48 La1B 58.5(3) .
C23 C48 La1B 82.4(4) .
C30 C48 La1B 103.8(4) .
C80 C53 C14 122.3(6) .
C80 C53 C9 120.7(6) .
C14 C53 C9 109.4(6) .
C80 C53 La1B 106.2(3) .
C14 C53 La1B 66.3(3) .
C9 C53 La1B 68.8(3) .
C80 C53 La1C 103.0(4) .
C14 C53 La1C 79.7(4) .
C9 C53 La1C 58.2(3) .
La1B C53 La1C 14.01(11) .
C77 C60 C63 123.3(9) .
C77 C60 C136 106.5(7) .
C63 C60 C136 17.9(17) .
C77 C60 C43 118.7(8) .
C63 C60 C43 107.5(10) .
C136 C60 C43 125(3) .
C77 C64 C16 120.9(8) .
C77 C64 C33 120.7(8) .
C16 C64 C33 108.2(8) .
C64 C77 C60 121.3(8) .
C64 C77 C29 119.8(7) .
C60 C77 C29 111.6(6) .
C53 C80 C4 118.2(7) .
C53 C80 C6 117.4(6) .
C4 C80 C6 116.8(6) .
C53 C80 La2A 102.7(3) .
C4 C80 La2A 70.3(3) .
C6 C80 La2A 70.5(3) .
N1 C1A C12 102.5(4) .
N1 C2A C11 103.2(4) .
N1 C3A C1B 108.2(4) .
N1 C3A C1D 110.0(5) .
C1B C3A C1D 103.7(5) .
N1 C3A C1C 108.5(4) .
C1B C3A C1C 113.2(5) .
C1D C3A C1C 113.1(5) .
C6B C1B C2B 118.3(5) .
C6B C1B C3A 121.4(5) .
C2B C1B C3A 119.9(5) .
C3B C2B C1B 120.6(5) .
C4B C3B C2B 120.3(5) .
C5B C4B C3B 119.5(5) .
C4B C5B C6B 120.2(5) .
C5B C6B C1B 121.0(5) .
C2C C1C C6C 117.9(6) .
C2C C1C C3A 121.1(5) .
C6C C1C C3A 120.3(6) .
C1C C2C C3C 122.2(6) .
C2C C3C C4C 119.4(7) .
C5C C4C C3C 119.9(7) .
C4C C5C C6C 121.2(6) .
C1C C6C C5C 119.4(7) .
C2D C1D C6D 119.3(6) .
C2D C1D C3A 121.1(5) .
C6D C1D C3A 119.1(6) .
C1D C2D C3D 119.6(7) .
C4D C3D C2D 119.8(10) .
C5D C4D C3D 119.1(8) .
C4D C5D C6D 122.0(8) .
C5D C6D C1D 119.9(8) .
C1S C1S C2S 113.5(7) 2_666
C3S C2S C1S 114.7(6) .
C3T C2T C1T 117.4(14) .
C4T C3T C2T 120.4(15) .
C3T C4T C5T 122.4(13) .
C4T C5T C6T 118.4(15) .
C74 La1A C28 34.3(3) .
C74 La1A C37 35.1(4) .
C28 La1A C37 58.1(5) .
C74 La1A C3 34.9(3) .
C28 La1A C3 59.1(3) .
C37 La1A C3 60.3(3) .
C74 La1A C17 58.7(3) .
C28 La1A C17 33.2(3) .
C37 La1A C17 89.9(4) .
C3 La1A C17 64.0(3) .
C74 La1A C2 58.1(2) .
C28 La1A C2 31.5(2) .
C37 La1A C2 63.1(4) .
C3 La1A C2 89.3(2) .
C17 La1A C2 51.8(2) .
C74 La1A C49 58.6(3) .
C28 La1A C49 88.9(3) .
C37 La1A C49 32.4(5) .
C3 La1A C49 65.0(3) .
C17 La1A C49 117.3(3) .
C2 La1A C49 94.5(3) .
C74 La1A C76 58.5(3) .
C28 La1A C76 65.5(3) .
C37 La1A C76 90.1(3) .
C3 La1A C76 31.1(3) .
C17 La1A C76 50.3(3) .
C2 La1A C76 95.8(3) .
C49 La1A C76 94.8(3) .
C74 La1A C1 58.7(2) .
C28 La1A C1 64.3(2) .
C37 La1A C1 30.7(2) .
C3 La1A C1 89.8(3) .
C17 La1A C1 96.5(2) .
C2 La1A C1 50.35(17) .
C49 La1A C1 50.0(2) .
C76 La1A C1 117.2(3) .
C74 La1A C34 58.8(4) .
C28 La1A C34 89.6(4) .
C37 La1A C34 65.9(3) .
C3 La1A C34 32.1(4) .
C17 La1A C34 94.8(3) .
C2 La1A C34 116.9(3) .
C49 La1A C34 50.8(3) .
C76 La1A C34 49.8(3) .
C1 La1A C34 95.2(3) .
C74 La1A C54 67.6(3) .
C28 La1A C54 55.9(2) .
C37 La1A C54 102.7(4) .
C3 La1A C54 54.1(3) .
C17 La1A C54 27.9(2) .
C2 La1A C54 79.5(2) .
C49 La1A C54 118.7(3) .
C76 La1A C54 28.2(3) .
C1 La1A C54 119.7(2) .
C34 La1A C54 77.9(3) .
C74 La1A C69 67.2(3) .
C28 La1A C69 101.4(3) .
C37 La1A C69 55.6(4) .
C3 La1A C69 54.3(3) .
C17 La1A C69 117.9(3) .
C2 La1A C69 118.1(2) .
C49 La1A C69 28.5(3) .
C76 La1A C69 77.2(3) .
C1 La1A C69 78.4(2) .
C34 La1A C69 27.5(3) .
C54 La1A C69 105.2(3) .
C67 La2A C55 34.7(4) .
C67 La2A C71 33.8(3) .
C55 La2A C71 59.3(5) .
C67 La2A C8 34.5(3) .
C55 La2A C8 58.3(3) .
C71 La2A C8 57.8(3) .
C67 La2A C4 59.6(3) .
C55 La2A C4 67.2(4) .
C71 La2A C4 33.2(3) .
C8 La2A C4 90.0(3) .
C67 La2A C6 60.1(3) .
C55 La2A C6 32.9(3) .
C71 La2A C6 67.6(3) .
C8 La2A C6 90.2(3) .
C4 La2A C6 54.6(2) .
C67 La2A C80 69.7(3) .
C55 La2A C80 57.3(3) .
C71 La2A C80 57.7(2) .
C8 La2A C80 104.3(2) .
C4 La2A C80 30.47(17) .
C6 La2A C80 30.52(19) .
C67 La2A C62 58.5(3) .
C55 La2A C62 31.9(5) .
C71 La2A C62 89.4(4) .
C8 La2A C62 63.2(4) .
C4 La2A C62 98.3(3) .
C6 La2A C62 50.7(3) .
C80 La2A C62 81.0(3) .
C67 La2A C26 57.5(3) .
C55 La2A C26 89.6(5) .
C71 La2A C26 32.2(4) .
C8 La2A C26 62.2(4) .
C4 La2A C26 51.6(3) .
C6 La2A C26 99.0(3) .
C80 La2A C26 81.9(3) .
C62 La2A C26 115.8(4) .
C67 La2A C61 56.6(3) .
C55 La2A C61 63.2(3) .
C71 La2A C61 86.0(3) .
C8 La2A C61 29.4(3) .
C4 La2A C61 116.1(3) .
C6 La2A C61 94.8(3) .
C80 La2A C61 119.9(3) .
C62 La2A C61 49.8(3) .
C26 La2A C61 90.1(3) .
C67 La2A C75 56.1(3) .
C55 La2A C75 86.5(3) .
C71 La2A C75 62.2(3) .
C8 La2A C75 29.5(3) .
C4 La2A C75 94.0(3) .
C6 La2A C75 116.1(3) .
C80 La2A C75 119.3(3) .
C62 La2A C75 91.5(3) .
C26 La2A C75 47.9(3) .
C61 La2A C75 46.8(3) .
C67 La2A C50 66.1(3) .
C55 La2A C50 54.3(4) .
C71 La2A C50 99.8(3) .
C8 La2A C50 51.9(4) .
C4 La2A C50 120.5(2) .
C6 La2A C50 78.7(2) .
C80 La2A C50 108.8(2) .
C62 La2A C50 28.2(3) .
C26 La2A C50 114.0(3) .
C61 La2A C50 27.1(3) .
C75 La2A C50 73.8(3) .
La1C La1B C187 104.4(12) .
La1C La1B C183 70.4(11) .
C187 La1B C183 37.9(12) .
La1C La1B C209 136.3(13) .
C187 La1B C209 36.0(13) .
C183 La1B C209 65.9(14) .
La1C La1B C97 99.9(12) .
C187 La1B C97 37.3(13) .
C183 La1B C97 61.8(11) .
C209 La1B C97 60.8(12) .
La1C La1B C14 123.4(6) .
C187 La1B C14 56.1(10) .
C183 La1B C14 66.1(8) .
C209 La1B C14 32.1(4) .
C97 La1B C14 89.9(10) .
La1C La1B C9 72.9(6) .
C187 La1B C9 58.7(10) .
C183 La1B C9 31.4(4) .
C209 La1B C9 69.1(9) .
C97 La1B C9 91.2(10) .
C14 La1B C9 51.2(2) .
La1C La1B C148 123.7(10) .
C187 La1B C148 57.8(13) .
C183 La1B C148 91.2(11) .
C209 La1B C148 60.2(10) .
C97 La1B C148 31.6(5) .
C14 La1B C148 91.9(9) .
C9 La1B C148 116.5(9) .
La1C La1B C211 163.1(10) .
C187 La1B C211 59.4(14) .
C183 La1B C211 95.2(14) .
C209 La1B C211 31.2(10) .
C97 La1B C211 64.5(11) .
C14 La1B C211 53.7(11) .
C9 La1B C211 99.7(12) .
C148 La1B C211 45.4(10) .
La1C La1B C141 43.1(9) .
C187 La1B C141 61.3(13) .
C183 La1B C141 31.0(8) .
C209 La1B C141 94.9(14) .
C97 La1B C141 65.8(11) .
C14 La1B C141 96.4(10) .
C9 La1B C141 51.2(9) .
C148 La1B C141 96.9(9) .
C211 La1B C141 120.4(12) .
La1C La1B C185 71.6(10) .
C187 La1B C185 59.8(14) .
C183 La1B C185 63.8(10) .
C209 La1B C185 90.5(12) .
C97 La1B C185 31.0(5) .
C14 La1B C185 115.9(9) .
C9 La1B C185 94.6(9) .
C148 La1B C185 52.9(11) .
C211 La1B C185 94.3(10) .
C141 La1B C185 49.7(10) .
La1C La1B C53 95.7(6) .
C187 La1B C53 68.0(10) .
C183 La1B C53 56.7(5) .
C209 La1B C53 58.5(5) .
C97 La1B C53 105.4(10) .
C14 La1B C53 29.3(2) .
C9 La1B C53 29.28(18) .
C148 La1B C53 118.1(9) .
C211 La1B C53 83.0(11) .
C141 La1B C53 80.5(9) .
C185 La1B C53 119.8(9) .
La2C La2B C169 97.4(8) .
La2C La2B C188 96.0(12) .
C169 La2B C188 38.2(9) .
La2C La2B C210 127.6(5) .
C169 La2B C210 33.6(8) .
C188 La2B C210 58.6(9) .
La2C La2B C196 64.2(10) .
C169 La2B C196 38.2(10) .
C188 La2B C196 64.7(11) .
C210 La2B C196 63.4(10) .
La2C La2B C7 121.2(3) .
C169 La2B C7 56.4(6) .
C188 La2B C7 89.7(8) .
C210 La2B C7 32.4(3) .
C196 La2B C7 66.2(7) .
La2C La2B C212 155.1(6) .
C169 La2B C212 58.1(9) .
C188 La2B C212 62.5(12) .
C210 La2B C212 31.4(7) .
C196 La2B C212 93.6(11) .
C7 La2B C212 51.3(6) .
La2C La2B C162 118.0(7) .
C169 La2B C162 61.6(12) .
C188 La2B C162 31.1(5) .
C210 La2B C162 64.3(9) .
C196 La2B C162 94.8(11) .
C7 La2B C162 95.5(8) .
C212 La2B C162 49.2(8) .
La2C La2B C5 70.9(3) .
C169 La2B C5 57.5(6) .
C188 La2B C5 92.2(8) .
C210 La2B C5 65.9(4) .
C196 La2B C5 30.4(3) .
C7 La2B C5 50.42(17) .
C212 La2B C5 96.1(7) .
C162 La2B C5 119.1(10) .
La2C La2B C180 69.4(10) .
C169 La2B C180 59.8(13) .
C188 La2B C180 30.6(9) .
C210 La2B C180 87.7(12) .
C196 La2B C180 66.9(9) .
C7 La2B C180 116.0(11) .
C212 La2B C180 92.1(11) .
C162 La2B C180 49.2(8) .
C5 La2B C180 97.1(9) .
La2C La2B C142 37.6(9) .
C169 La2B C142 59.8(11) .
C188 La2B C142 67.7(12) .
C210 La2B C142 90.9(10) .
C196 La2B C142 29.9(10) .
C7 La2B C142 95.6(11) .
C212 La2B C142 117.9(10) .
C162 La2B C142 97.6(9) .
C5 La2B C142 51.0(10) .
C180 La2B C142 53.0(10) .
La2C La2B C163 146.5(8) .
C169 La2B C163 69.6(11) .
C188 La2B C163 54.3(14) .
C210 La2B C163 54.2(9) .
C196 La2B C163 107.8(11) .
C7 La2B C163 78.1(8) .
C212 La2B C163 26.8(10) .
C162 La2B C163 28.6(10) .
C5 La2B C163 119.9(8) .
C180 La2B C163 77.6(12) .
C142 La2B C163 121.5(9) .
La1B La1C C141 124.1(10) .
La1B La1C C183 92.0(12) .
C141 La1C C183 36.2(7) .
La1B La1C C198 118.6(9) .
C141 La1C C198 35.0(11) .
C183 La1C C198 61.9(8) .
La1B La1C C187 59.5(11) .
C141 La1C C187 64.6(11) .
C183 La1C C187 36.3(12) .
C198 La1C C187 71.1(11) .
La1B La1C C9 91.3(7) .
C141 La1C C9 57.7(10) .
C183 La1C C9 33.0(4) .
C198 La1C C9 90.9(6) .
C187 La1C C9 57.3(9) .
La1B La1C C185 93.0(11) .
C141 La1C C185 55.9(11) .
C183 La1C C185 67.9(10) .
C198 La1C C185 27.1(11) .
C187 La1C C185 58.8(13) .
C9 La1C C185 100.9(10) .
La1B La1C C15 144.3(7) .
C141 La1C C15 32.4(4) .
C183 La1C C15 54.4(10) .
C198 La1C C15 59.8(7) .
C187 La1C C15 90.1(9) .
C9 La1C C15 54.4(2) .
C185 La1C C15 85.4(9) .
La1B La1C C97 64.6(11) .
C141 La1C C97 69.2(10) .
C183 La1C C97 60.0(11) .
C198 La1C C97 54.2(11) .
C187 La1C C97 33.7(12) .
C9 La1C C97 88.9(9) .
C185 La1C C97 31.0(5) .
C15 La1C C97 101.5(9) .
La1B La1C C24 119.7(7) .
C141 La1C C24 51.8(8) .
C183 La1C C24 49.9(7) .
C198 La1C C24 85.8(7) .
C187 La1C C24 83.5(9) .
C9 La1C C24 30.2(2) .
C185 La1C C24 107.1(9) .
C15 La1C C24 30.65(19) .
C97 La1C C24 109.5(9) .
La1B La1C C83 140.5(7) .
C141 La1C C83 47.6(13) .
C183 La1C C83 82.6(11) .
C198 La1C C83 27.4(8) .
C187 La1C C83 98.4(11) .
C9 La1C C83 103.8(8) .
C185 La1C C83 48.8(10) .
C15 La1C C83 55.4(7) .
C97 La1C C83 79.2(10) .
C24 La1C C83 86.0(7) .
La1B La1C C209 34.0(10) .
C141 La1C C209 91.8(12) .
C183 La1C C209 58.0(13) .
C198 La1C C209 99.3(10) .
C187 La1C C209 29.1(11) .
C9 La1C C209 62.4(7) .
C185 La1C C209 81.7(11) .
C15 La1C C209 111.1(9) .
C97 La1C C209 51.2(11) .
C24 La1C C209 92.6(7) .
C83 La1C C209 126.7(9) .
La2B La2C C142 129.9(9) .
La2B La2C C196 97.3(11) .
C142 La2C C196 36.3(9) .
La2B La2C C195 121.4(9) .
C142 La2C C195 37.1(12) .
C196 La2C C195 63.1(9) .
La2B La2C C169 64.4(8) .
C142 La2C C169 65.5(10) .
C196 La2C C169 38.0(11) .
C195 La2C C169 70.4(10) .
La2B La2C C16 146.5(4) .
C142 La2C C16 33.1(4) .
C196 La2C C16 53.5(10) .
C195 La2C C16 63.9(8) .
C169 La2C C16 90.9(7) .
La2B La2C C180 93.8(9) .
C142 La2C C180 61.7(10) .
C196 La2C C180 73.1(11) .
C195 La2C C180 29.4(10) .
C169 La2C C180 59.8(12) .
C16 La2C C180 92.3(7) .
La2B La2C C5 92.2(4) .
C142 La2C C5 58.8(12) .
C196 La2C C5 32.4(4) .
C195 La2C C5 93.1(8) .
C169 La2C C5 57.3(6) .
C16 La2C C5 54.5(2) .
C180 La2C C5 105.4(10) .
La2B La2C C188 66.5(12) .
C142 La2C C188 73.7(11) .
C196 La2C C188 64.5(11) .
C195 La2C C188 55.2(13) .
C169 La2C C188 34.9(8) .
C16 La2C C188 106.6(10) .
C180 La2C C188 31.2(6) .
C5 La2C C188 91.1(7) .
La2B La2C C18 118.7(4) .
C142 La2C C18 52.7(9) .
C196 La2C C18 48.2(7) .
C195 La2C C18 89.4(8) .
C169 La2C C18 83.1(6) .
C16 La2C C18 31.01(19) .
C180 La2C C18 113.4(8) .
C5 La2C C18 29.51(18) .
C188 La2C C18 112.7(8) .
La2B La2C C91 143.8(5) .
C142 La2C C91 51.4(12) .
C196 La2C C91 86.6(9) .
C195 La2C C91 31.7(8) .
C169 La2C C91 101.9(7) .
C16 La2C C91 59.6(5) .
C180 La2C C91 52.8(10) .
C5 La2C C91 108.7(5) .
C188 La2C C91 83.4(10) .
C18 La2C C91 90.6(5) .
La2B La2C C210 40.3(4) .
C142 La2C C210 90.5(10) .
C196 La2C C210 57.1(11) .
C195 La2C C210 96.7(8) .
C169 La2C C210 27.2(7) .
C16 La2C C210 109.1(4) .
C180 La2C C210 80.2(11) .
C5 La2C C210 60.3(4) .
C188 La2C C210 49.6(9) .
C18 La2C C210 89.8(4) .
C91 La2C C210 128.4(4) .
C2A N1 C1A 102.9(4) .
C2A N1 C3A 117.7(4) .
C1A N1 C3A 116.1(4) .
C210 C169 C188 109(3) .
C210 C169 C196 122(2) .
C188 C169 C196 114(3) .
C210 C169 La2B 79(2) .
C188 C169 La2B 75(2) .
C196 C169 La2B 77.6(16) .
C210 C169 La2C 96(2) .
C188 C169 La2C 76(2) .
C196 C169 La2C 61.9(16) .
La2B C169 La2C 18.2(2) .
C206 C175 C205 130(5) .
C206 C175 C6 123(5) .
C205 C175 C6 100(3) .
C195 C180 C188 121(5) .
C195 C180 C189 122(5) .
C188 C180 C189 108.0(8) .
C195 C180 La2C 67(4) .
C188 C180 La2C 76(4) .
C189 C180 La2C 100(4) .
C195 C180 La2B 83(4) .
C188 C180 La2B 62(4) .
C189 C180 La2B 96(3) .
La2C C180 La2B 16.8(5) .
C9 C183 C141 113(3) .
C9 C183 C187 114(3) .
C141 C183 C187 123(3) .
C9 C183 La1C 84.6(17) .
C141 C183 La1C 71(3) .
C187 C183 La1C 82(2) .
C9 C183 La1B 84.6(18) .
C141 C183 La1B 87(3) .
C187 C183 La1B 66(2) .
La1C C183 La1B 17.6(4) .
C198 C185 C97 130(4) .
C198 C185 C144 122(4) .
C97 C185 C144 102(3) .
C198 C185 La1C 72(2) .
C97 C185 La1C 78(3) .
C144 C185 La1C 100(2) .
C198 C185 La1B 87(2) .
C97 C185 La1B 64(2) .
C144 C185 La1B 97(2) .
La1C C185 La1B 15.4(3) .
C206 C190 C162 121(4) .
C206 C190 C189 121(4) .
C162 C190 C189 108.3(8) .
C209 C187 C97 112(3) .
C209 C187 C183 124(3) .
C97 C187 C183 110(3) .
C209 C187 La1B 78(2) .
C97 C187 La1B 78(2) .
C183 C187 La1B 76(2) .
C209 C187 La1C 92(2) .
C97 C187 La1C 78(2) .
C183 C187 La1C 62(2) .
La1B C187 La1C 16.1(3) .
C208 C189 C190 121(4) .
C208 C189 C180 124(4) .
C190 C189 C180 107.8(8) .
C185 C97 C148 117(4) .
C185 C97 C187 119(4) .
C148 C97 C187 111(4) .
C185 C97 La1B 85(3) .
C148 C97 La1B 83(3) .
C187 C97 La1B 65(2) .
C185 C97 La1C 71(2) .
C148 C97 La1C 95(3) .
C187 C97 La1C 68(2) .
La1B C97 La1C 15.5(3) .
C180 C188 C162 108.2(9) .
C180 C188 C169 119(4) .
C162 C188 C169 123(4) .
C180 C188 La2B 88(4) .
C162 C188 La2B 86(3) .
C169 C188 La2B 66(2) .
C180 C188 La2C 72(4) .
C162 C188 La2C 99(3) .
C169 C188 La2C 69(2) .
La2B C188 La2C 17.5(4) .
C136 C191 C211 127(5) .
C136 C191 C148 124(5) .
C211 C191 C148 106(5) .
C136 C191 La1B 113(5) .
C211 C191 La1B 69(4) .
C148 C191 La1B 67(3) .
C81 C193 C122 137.1(12) .
C81 C193 C144 118(2) .
C122 C193 C144 95.9(17) .
C180 C195 C142 129(4) .
C180 C195 C91 122(3) .
C142 C195 C91 100(2) .
C180 C195 La2C 84(4) .
C142 C195 La2C 66(3) .
C91 C195 La2C 91(2) .
C180 C195 La2B 71(3) .
C142 C195 La2B 72(3) .
C91 C195 La2B 102(2) .
La2C C195 La2B 13.6(3) .
C5 C196 C142 118(3) .
C5 C196 C169 111(2) .
C142 C196 C169 120(3) .
C5 C196 La2C 86.5(15) .
C142 C196 La2C 71(4) .
C169 C196 La2C 80.1(18) .
C5 C196 La2B 84.4(15) .
C142 C196 La2B 88(4) .
C169 C196 La2B 64.2(16) .
La2C C196 La2B 18.5(3) .
C185 C198 C83 129(3) .
C185 C198 C141 119(3) .
C83 C198 C141 102(3) .
C185 C198 La1C 81(2) .
C83 C198 La1C 94(2) .
C141 C198 La1C 63(3) .
C185 C198 La1B 69(2) .
C83 C198 La1B 105(2) .
C141 C198 La1B 68(3) .
La1C C198 La1B 12.6(2) .
C175 C205 C4 121(3) .
C175 C205 C208 111(3) .
C4 C205 C208 120(3) .
C112 C206 C175 127(4) .
C112 C206 C190 116(4) .
C175 C206 C190 114(4) .
C91 C207 C39 108.7(8) .
C91 C207 C208 118(4) .
C39 C207 C208 121(3) .
C169 C210 C212 123(3) .
C169 C210 C7 114(2) .
C212 C210 C7 108.8(8) .
C169 C210 La2B 67(2) .
C212 C210 La2B 84(3) .
C7 C210 La2B 82(2) .
C169 C210 La2C 57(2) .
C212 C210 La2C 95(4) .
C7 C210 La2C 82(2) .
La2B C210 La2C 12.2(3) .
C14 C209 C211 118(3) .
C14 C209 C187 108(3) .
C211 C209 C187 122(3) .
C14 C209 La1B 81.5(19) .
C211 C209 La1B 86(5) .
C187 C209 La1B 66(2) .
C14 C209 La1C 80.0(19) .
C211 C209 La1C 95(5) .
C187 C209 La1C 59(2) .
La1B C209 La1C 9.7(3) .
C163 C212 C210 130(4) .
C163 C212 C10 112(3) .
C210 C212 C10 108.9(8) .
C163 C212 La2B 85(3) .
C210 C212 La2B 65(3) .
C10 C212 La2B 93(2) .
C191 C211 C23 119(5) .
C191 C211 C209 130(5) .
C23 C211 C209 102(3) .
C191 C211 La1B 85(5) .
C23 C211 La1B 96(4) .
C209 C211 La1B 63(4) .
C189 C208 C205 122(4) .
C189 C208 C207 117(4) .
C205 C208 C207 112(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C81 C193 1.26(5) .
C81 C19 1.431(16) .
C81 C83 1.441(16) .
C83 C198 1.39(4) .
C83 C31 1.454(15) .
C83 La1C 3.00(5) .
C142 C196 1.437(16) .
C142 C16 1.447(16) .
C142 C195 1.52(6) .
C142 La2C 2.29(9) .
C142 La2B 2.88(9) .
C141 C183 1.439(16) .
C141 C15 1.445(16) .
C141 C198 1.49(5) .
C141 La1C 2.30(7) .
C141 La1B 2.79(6) .
C91 C207 1.441(14) .
C91 C33 1.458(13) .
C91 C195 1.53(4) .
C91 La2C 2.91(5) .
C112 C206 1.22(6) .
C112 C132 1.443(14) .
C112 C21 1.447(14) .
C122 C124 1.434(16) .
C122 C2 1.458(15) .
C122 C193 1.67(4) .
C124 C146 1.31(8) .
C124 C1 1.439(16) .
C132 C163 1.31(6) .
C132 C38 1.453(14) .
C136 C191 1.21(8) .
C136 C147 1.445(14) .
C136 C60 1.461(14) .
C145 C144 1.444(16) .
C145 C148 1.447(16) .
C145 C146 1.59(7) .
C146 C147 1.33(6) .
C148 C191 1.35(6) .
C148 C97 1.446(16) .
C148 La1B 2.74(4) .
C147 C29 1.456(14) .
C162 C163 1.42(5) .
C162 C190 1.439(14) .
C162 C188 1.446(14) .
C162 La2B 2.79(4) .
C163 C212 1.34(5) .
C163 La2B 2.95(4) .
C144 C185 1.457(16) .
C144 C193 1.73(4) .
C3 C76 1.447(13) .
C3 C74 1.461(11) .
C3 C34 1.494(17) .
C3 La1A 2.490(7) .
C8 C61 1.440(16) .
C8 C75 1.446(14) .
C8 C67 1.484(13) .
C8 La2A 2.585(8) .
C17 C54 1.379(12) .
C17 C19 1.461(12) .
C17 C28 1.513(12) .
C17 La1A 2.749(7) .
C26 C70 1.384(15) .
C26 C39 1.453(15) .
C26 C71 1.491(17) .
C26 La2A 2.793(10) .
C28 C74 1.421(13) .
C28 C2 1.440(9) .
C28 La1A 2.453(7) .
C32 C23 1.442(16) .
C32 C79 1.444(18) .
C32 C63 1.45(3) .
C34 C69 1.385(15) .
C34 C78 1.463(16) .
C34 La1A 2.804(10) .
C35 C10 1.412(13) .
C35 C42 1.422(14) .
C35 C57 1.487(18) .
C37 C1 1.427(10) .
C37 C74 1.458(15) .
C37 C49 1.50(2) .
C37 La1A 2.464(11) .
C41 C68 1.392(18) .
C41 C16 1.399(13) .
C41 C52 1.43(2) .
C42 C65 1.424(12) .
C42 C51 1.425(12) .
C46 C31 1.386(16) .
C46 C59 1.418(19) .
C46 C54 1.445(15) .
C47 C78 1.416(15) .
C47 C66 1.457(13) .
C47 C76 1.478(14) .
C49 C69 1.430(13) .
C49 C29 1.459(13) .
C49 La1A 2.788(8) .
C50 C61 1.406(13) .
C50 C57 1.413(15) .
C50 C62 1.444(13) .
C50 La2A 3.049(8) .
C51 C7 1.438(10) .
C51 C58 1.469(15) .
C52 C33 1.375(15) .
C52 C70 1.450(15) .
C54 C76 1.401(14) .
C54 La1A 2.932(7) .
C55 C67 1.436(16) .
C55 C6 1.458(12) .
C55 C62 1.47(2) .
C55 La2A 2.436(15) .
C56 C65 1.431(16) .
C56 C68 1.452(12) .
C56 C75 1.479(16) .
C57 C38 1.442(14) .
C58 C68 1.385(12) .
C58 C5 1.467(10) .
C59 C15 1.367(14) .
C59 C66 1.399(16) .
C61 C65 1.462(14) .
C61 La2A 2.936(10) .
C62 C21 1.449(15) .
C62 La2A 2.774(9) .
C63 C69 1.431(16) .
C63 C60 1.440(16) .
C66 C72 1.398(14) .
C67 C71 1.398(15) .
C67 La2A 2.369(7) .
C69 La1A 2.975(8) .
C70 C75 1.380(15) .
C70 La2A 3.065(8) .
C71 C4 1.471(12) .
C71 La2A 2.441(8) .
C72 C73 1.446(16) .
C72 C9 1.466(13) .
C73 C79 1.415(14) .
C73 C14 1.444(12) .
C74 La1A 2.360(7) .
C75 La2A 2.941(9) .
C76 La1A 2.793(8) .
C78 C79 1.410(14) .
C1 C20 1.423(9) .
C1 C11 1.492(8) .
C1 La1A 2.794(5) .
C2 C22 1.406(9) .
C2 C11 1.493(7) .
C2 La1A 2.752(5) .
C4 C30 1.406(12) .
C4 C80 1.431(8) .
C4 C205 1.445(15) .
C4 La2A 2.658(6) .
C5 C18 1.382(8) .
C5 C196 1.424(15) .
C5 C12 1.510(7) .
C5 La2C 2.648(6) .
C5 La2B 2.801(6) .
C6 C27 1.419(10) .
C6 C80 1.434(9) .
C6 C175 1.441(16) .
C6 La2A 2.661(6) .
C7 C13 1.405(8) .
C7 C210 1.469(13) .
C7 C12 1.535(8) .
C7 La2B 2.716(6) .
C9 C24 1.412(9) .
C9 C183 1.427(15) .
C9 C53 1.432(9) .
C9 La1C 2.610(8) .
C9 La1B 2.730(7) .
C10 C13 1.448(7) .
C10 C25 1.448(10) .
C10 C212 1.458(13) .
C11 C2A 1.559(7) .
C11 C12 1.636(7) .
C12 C1A 1.571(7) .
C13 C22 1.399(10) .
C13 La2B 3.121(7) .
C14 C48 1.419(9) .
C14 C53 1.424(10) .
C14 C209 1.433(15) .
C14 La1B 2.668(7) .
C15 C36 1.390(12) .
C15 C24 1.448(8) .
C15 La1C 2.699(11) .
C16 C64 1.417(12) .
C16 C18 1.448(8) .
C16 La2C 2.642(11) .
C18 C20 1.412(10) .
C18 La2C 2.759(8) .
C19 C44 1.412(9) .
C19 C22 1.465(9) .
C20 C29 1.502(10) .
C21 C45 1.435(9) .
C21 C27 1.487(11) .
C23 C48 1.421(9) .
C23 C43 1.422(11) .
C23 C211 1.436(16) .
C24 C27 1.378(11) .
C24 La1C 2.772(9) .
C25 C44 1.370(11) .
C25 C38 1.483(11) .
C27 La2A 3.111(6) .
C29 C77 1.422(9) .
C30 C48 1.429(12) .
C30 C39 1.466(10) .
C30 La2A 3.114(7) .
C31 C36 1.423(11) .
C31 C44 1.435(9) .
C33 C40 1.443(9) .
C33 C64 1.463(12) .
C36 C45 1.376(12) .
C38 C45 1.423(9) .
C39 C40 1.420(10) .
C39 C207 1.458(14) .
C40 C43 1.357(12) .
C43 C60 1.497(12) .
C48 La1B 3.118(8) .
C53 C80 1.420(9) .
C53 La1B 2.899(6) .
C53 La1C 3.064(9) .
C60 C77 1.407(9) .
C64 C77 1.379(12) .
C80 La2A 2.772(5) .
C1A N1 1.457(7) .
C2A N1 1.455(7) .
C3A N1 1.492(6) .
C3A C1B 1.539(7) .
C3A C1D 1.541(8) .
C3A C1C 1.543(9) .
C1B C6B 1.391(7) .
C1B C2B 1.395(8) .
C2B C3B 1.389(8) .
C3B C4B 1.386(8) .
C4B C5B 1.383(8) .
C5B C6B 1.385(8) .
C1C C2C 1.383(9) .
C1C C6C 1.406(8) .
C2C C3C 1.385(9) .
C3C C4C 1.389(9) .
C4C C5C 1.358(11) .
C5C C6C 1.408(10) .
C1D C2D 1.371(11) .
C1D C6D 1.405(8) .
C2D C3D 1.421(10) .
C3D C4D 1.387(13) .
C4D C5D 1.366(15) .
C5D C6D 1.367(12) .
C1S C1S 1.507(15) 2_666
C1S C2S 1.520(9) .
C2S C3S 1.520(10) .
C1T C2T 1.526(14) .
C2T C3T 1.510(14) .
C3T C4T 1.483(14) .
C4T C5T 1.499(13) .
C5T C6T 1.520(17) .
La1B La1C 0.746(7) .
La1B C187 2.32(4) .
La1B C183 2.46(5) .
La1B C209 2.47(5) .
La1B C97 2.52(5) .
La1B C211 2.77(9) .
La1B C185 2.80(4) .
La2B La2C 0.817(6) .
La2B C169 2.36(3) .
La2B C188 2.49(6) .
La2B C210 2.50(6) .
La2B C196 2.56(4) .
La2B C212 2.75(6) .
La2B C180 2.82(8) .
La1C C183 2.32(4) .
La1C C198 2.56(3) .
La1C C187 2.61(4) .
La1C C185 2.66(4) .
La1C C97 2.74(5) .
La1C C209 3.05(5) .
La2C C196 2.32(4) .
La2C C195 2.45(3) .
La2C C169 2.59(3) .
La2C C180 2.64(8) .
La2C C188 2.70(6) .
La2C C210 3.07(6) .
C169 C210 1.41(4) .
C169 C188 1.59(4) .
C169 C196 1.62(5) .
C175 C206 1.34(7) .
C175 C205 1.436(16) .
C180 C195 1.31(6) .
C180 C188 1.437(14) .
C180 C189 1.444(14) .
C183 C187 1.56(5) .
C185 C198 1.23(5) .
C185 C97 1.446(16) .
C190 C206 1.42(5) .
C190 C189 1.443(14) .
C187 C209 1.49(6) .
C187 C97 1.56(6) .
C189 C208 1.34(5) .
C191 C211 1.31(8) .
C205 C208 1.48(6) .
C207 C208 1.57(6) .
C210 C212 1.441(14) .
C209 C211 1.439(16) .
