#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/48/4104804.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_4104804
loop_
_publ_author_name
'Hidefumi Nikawa'
'Tomoya Yamada'
'Baopeng Cao'
'Naomi Mizorogi'
'Zdenek Slanina'
'Takahiro Tsuchiya'
'Takeshi Akasaka'
'Kenji Yoza'
'Shigeru Nagase'
_publ_contact_author_address
;Aspect of Creation of New Materials
Center for Tsukuba Advanced Research Alliance
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
;
 Missing Metallofullerene with C80 Cage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10950
_journal_page_last               10954
_journal_paper_doi               10.1021/ja900972r
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'La C86 H3, 1.5(C7H8)'
_chemical_formula_sum            'C96.5 H15 Cl2 La'
_chemical_formula_weight         1383.90
_chemical_name_common            La@C80C6H3Cl2
_chemical_name_systematic        La@C80C6H3Cl2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 105.548(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5336(16)
_cell_length_b                   22.057(3)
_cell_length_c                   20.237(3)
_cell_measurement_reflns_used    8032
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.38
_cell_volume                     4959.8(12)
_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
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54901
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.39
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker AXS APECII URTRA'
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.9309
_exptl_absorpt_correction_T_min  0.8351
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996 
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       Block
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     1473
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0983
_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)+(0.0656P)²+38.2288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                9123
_reflns_number_total             11248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900972r_si_002.cif
_cod_data_source_block           la@c80c6h3cl2_p21c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C96.50 H15 Cl2 La'
_cod_database_code               4104804
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
La1A La 0.41957(6) 0.44624(3) 0.70082(7) 0.0272(3) Uani 0.514(2) 1 d P A 1
La2A La 0.4654(4) 0.41908(18) 0.7459(2) 0.0272(3) Uani 0.0743(8) 1 d P A 1
La3A La 0.417(2) 0.4396(10) 0.670(2) 0.0272(3) Uani 0.0168(19) 1 d P A 1
La1B La 0.53210(12) 0.37143(7) 0.67609(9) 0.0274(4) Uani 0.359(3) 1 d P A 2
La2B La 0.5340(17) 0.3750(9) 0.7362(11) 0.0274(4) Uani 0.0157(9) 1 d P A 2
La3B La 0.504(2) 0.3888(13) 0.6520(17) 0.0274(4) Uani 0.020(2) 1 d P A 2
C1A C 0.6898(5) 0.4916(2) 0.7328(3) 0.0435(14) Uani 1 1 d DU . .
C2A C 0.7122(9) 0.4304(5) 0.7197(6) 0.043(2) Uani 0.6054(13) 1 d PDU A 1
C3A C 0.6888(11) 0.4209(6) 0.6483(6) 0.053(2) Uani 0.6054(13) 1 d PDU A 1
C4A C 0.5977(10) 0.4666(5) 0.6122(6) 0.051(2) Uani 0.6054(13) 1 d PDU A 1
C5A C 0.5936(10) 0.5120(5) 0.6614(6) 0.051(2) Uani 0.6054(13) 1 d PDU A 1
C6A C 0.6050(9) 0.4985(5) 0.7836(6) 0.045(2) Uani 0.6054(13) 1 d PDU A 1
C7A C 0.4989(10) 0.5337(5) 0.7774(6) 0.054(2) Uani 0.6054(13) 1 d PDU A 1
C8A C 0.4309(10) 0.5007(6) 0.8167(6) 0.056(3) Uani 0.6054(13) 1 d PDU A 1
C9A C 0.4948(10) 0.4518(5) 0.8492(6) 0.054(2) Uani 0.6054(13) 1 d PDU A 1
C10A C 0.6006(10) 0.4468(5) 0.8268(6) 0.046(2) Uani 0.6054(13) 1 d PDU A 1
C11A C 0.4329(11) 0.5569(6) 0.7127(7) 0.061(3) Uani 0.6054(13) 1 d PDU A 1
C12A C 0.4840(11) 0.5426(5) 0.6556(7) 0.057(3) Uani 0.6054(13) 1 d PDU A 1
C13A C 0.3837(10) 0.5297(5) 0.5962(6) 0.060(3) Uani 0.6054(13) 1 d PDU A 1
C14A C 0.2735(11) 0.5352(6) 0.6174(8) 0.065(3) Uani 0.6054(13) 1 d PDU A 1
C15A C 0.3043(11) 0.5499(5) 0.6888(7) 0.062(3) Uani 0.6054(13) 1 d PDU A 1
C16A C 0.6847(10) 0.3682(5) 0.6176(6) 0.052(2) Uani 0.6054(13) 1 d PDU A 1
C17A C 0.7039(9) 0.3155(5) 0.6587(6) 0.050(2) Uani 0.6054(13) 1 d PDU A 1
C18A C 0.6469(10) 0.2670(5) 0.6139(6) 0.050(2) Uani 0.6054(13) 1 d PDU A 1
C19A C 0.5866(10) 0.2901(5) 0.5501(6) 0.059(2) Uani 0.6054(13) 1 d PDU A 1
C20A C 0.6000(11) 0.3553(6) 0.5522(6) 0.054(2) Uani 0.6054(13) 1 d PDU A 1
C21A C 0.6015(10) 0.2180(5) 0.6430(7) 0.059(3) Uani 0.6054(13) 1 d PDU A 1
C22A C 0.6016(10) 0.2177(5) 0.7129(6) 0.049(2) Uani 0.6054(13) 1 d PDU A 1
C23A C 0.4914(11) 0.1861(6) 0.7225(7) 0.056(3) Uani 0.6054(13) 1 d PDU A 1
C24A C 0.4261(10) 0.1694(5) 0.6497(6) 0.058(3) Uani 0.6054(13) 1 d PDU A 1
C25A C 0.4937(10) 0.1884(5) 0.6017(7) 0.054(2) Uani 0.6054(13) 1 d PDU A 1
C26A C 0.4311(10) 0.2113(5) 0.5399(6) 0.057(2) Uani 0.6054(13) 1 d PDU A 1
C27A C 0.3025(10) 0.2168(5) 0.5217(7) 0.058(3) Uani 0.6054(13) 1 d PDU A 1
C28A C 0.2695(9) 0.2730(6) 0.4858(6) 0.052(2) Uani 0.6054(13) 1 d PDU A 1
C29A C 0.3797(10) 0.3021(6) 0.4831(6) 0.057(2) Uani 0.6054(13) 1 d PDU A 1
C30A C 0.4750(11) 0.2651(6) 0.5142(7) 0.059(2) Uani 0.6054(13) 1 d PDU A 1
C31A C 0.3053(10) 0.1704(6) 0.6308(7) 0.057(3) Uani 0.6054(13) 1 d PDU A 1
C32A C 0.2376(10) 0.1867(5) 0.6806(6) 0.049(2) Uani 0.6054(13) 1 d PDU A 1
C33A C 0.1311(11) 0.2133(6) 0.6417(6) 0.049(3) Uani 0.6054(13) 1 d PDU A 1
C34A C 0.1370(10) 0.2246(5) 0.5745(6) 0.049(2) Uani 0.6054(13) 1 d PDU A 1
C35A C 0.2399(10) 0.1937(5) 0.5657(6) 0.051(2) Uani 0.6054(13) 1 d PDU A 1
C36A C 0.0684(10) 0.2530(5) 0.6720(6) 0.047(2) Uani 0.6054(13) 1 d PDU A 1
C37A C 0.1118(10) 0.2685(5) 0.7421(6) 0.051(2) Uani 0.6054(13) 1 d PDU A 1
C38A C 0.0632(10) 0.3269(5) 0.7521(6) 0.055(2) Uani 0.6054(13) 1 d PDU A 1
C39A C -0.0010(13) 0.3474(5) 0.6868(7) 0.056(2) Uani 0.6054(13) 1 d PDU A 1
C40A C 0.0116(9) 0.3049(5) 0.6358(6) 0.045(2) Uani 0.6054(13) 1 d PDU A 1
C41A C 0.1252(11) 0.3660(6) 0.8007(7) 0.061(3) Uani 0.6054(13) 1 d PDU A 1
C42A C 0.2436(12) 0.3442(6) 0.8425(7) 0.060(2) Uani 0.6054(13) 1 d PDU A 1
C43A C 0.3114(11) 0.4014(6) 0.8595(6) 0.059(2) Uani 0.6054(13) 1 d PDU A 1
C44A C 0.2453(10) 0.4497(6) 0.8271(6) 0.057(2) Uani 0.6054(13) 1 d PDU A 1
C45A C 0.1258(11) 0.4309(6) 0.7861(7) 0.062(3) Uani 0.6054(13) 1 d PDU A 1
C46A C 0.0670(11) 0.4522(6) 0.7300(7) 0.058(2) Uani 0.6054(13) 1 d PDU A 1
C47A C 0.1185(11) 0.5000(6) 0.6939(7) 0.067(3) Uani 0.6054(13) 1 d PDU A 1
C48A C 0.0855(10) 0.4881(5) 0.6248(7) 0.058(3) Uani 0.6054(13) 1 d PDU A 1
C49A C 0.0175(11) 0.4311(6) 0.6111(7) 0.059(3) Uani 0.6054(13) 1 d PDU A 1
C50A C 0.0036(10) 0.4102(5) 0.6751(7) 0.058(2) Uani 0.6054(13) 1 d PDU A 1
C51A C 0.6023(10) 0.3400(5) 0.8435(6) 0.055(3) Uani 0.6054(13) 1 d PDU A 1
C52A C 0.4954(11) 0.3454(5) 0.8686(6) 0.054(3) Uani 0.6054(13) 1 d PDU A 1
C53A C 0.4314(9) 0.2863(5) 0.8506(5) 0.051(2) Uani 0.6054(13) 1 d PDU A 1
C54A C 0.4943(11) 0.2507(5) 0.8185(6) 0.055(3) Uani 0.6054(13) 1 d PDU A 1
C55A C 0.6053(10) 0.2794(5) 0.8120(6) 0.048(2) Uani 0.6054(13) 1 d PDU A 1
C56A C 0.2829(11) 0.4575(5) 0.5091(6) 0.058(3) Uani 0.6054(13) 1 d PDU A 1
C57A C 0.2842(10) 0.3978(5) 0.4822(6) 0.054(2) Uani 0.6054(13) 1 d PDU A 1
C58A C 0.1736(12) 0.3700(6) 0.4874(7) 0.049(3) Uani 0.6054(13) 1 d PDU A 1
C59A C 0.1076(10) 0.4102(5) 0.5155(6) 0.058(3) Uani 0.6054(13) 1 d PDU A 1
C60A C 0.1750(12) 0.4667(5) 0.5300(7) 0.057(3) Uani 0.6054(13) 1 d PDU A 1
C61A C 0.6518(11) 0.3898(6) 0.8177(7) 0.046(3) Uani 0.6054(13) 1 d PDU A 1
C62A C 0.7063(9) 0.3799(5) 0.7604(6) 0.042(2) Uani 0.6054(13) 1 d PDU A 1
C63A C 0.7079(11) 0.3183(5) 0.7261(7) 0.050(2) Uani 0.6054(13) 1 d PDU A 1
C64A C 0.6491(11) 0.2679(5) 0.7573(7) 0.053(2) Uani 0.6054(13) 1 d PDU A 1
C65A C 0.4332(11) 0.2040(5) 0.7644(7) 0.053(2) Uani 0.6054(13) 1 d PDU A 1
C66A C 0.2962(11) 0.2076(5) 0.7478(6) 0.052(2) Uani 0.6054(13) 1 d PDU A 1
C67A C 0.2224(11) 0.2551(5) 0.7825(6) 0.050(2) Uani 0.6054(13) 1 d PDU A 1
C68A C 0.2935(11) 0.2920(6) 0.8323(6) 0.060(3) Uani 0.6054(13) 1 d PDU A 1
C69A C 0.3889(12) 0.4847(6) 0.5470(6) 0.058(3) Uani 0.6054(13) 1 d PDU A 1
C70A C 0.5036(11) 0.4519(6) 0.5552(6) 0.056(2) Uani 0.6054(13) 1 d PDU A 1
C71A C 0.5051(11) 0.3941(7) 0.5244(6) 0.057(2) Uani 0.6054(13) 1 d PDU A 1
C72A C 0.3847(12) 0.3673(7) 0.4846(5) 0.051(2) Uani 0.6054(13) 1 d PDU A 1
C73A C 0.1715(10) 0.3037(6) 0.4960(5) 0.050(2) Uani 0.6054(13) 1 d PDU A 1
C74A C 0.0985(10) 0.2820(5) 0.5399(6) 0.045(2) Uani 0.6054(13) 1 d PDU A 1
C75A C 0.0337(10) 0.3235(5) 0.5723(7) 0.048(2) Uani 0.6054(13) 1 d PDU A 1
C76A C 0.0366(10) 0.3892(5) 0.5604(6) 0.047(2) Uani 0.6054(13) 1 d PDU A 1
C77A C 0.4398(13) 0.3965(6) 0.8691(6) 0.055(2) Uani 0.6054(13) 1 d PDU A 1
C78A C 0.2999(11) 0.4991(6) 0.7991(7) 0.055(2) Uani 0.6054(13) 1 d PDU A 1
C79A C 0.2343(12) 0.5238(6) 0.7375(7) 0.060(3) Uani 0.6054(13) 1 d PDU A 1
C80A C 0.1680(12) 0.5032(6) 0.5828(7) 0.063(3) Uani 0.6054(13) 1 d PDU A 1
C1DA C 0.8024(5) 0.5335(2) 0.7495(3) 0.0385(13) Uani 1 1 d DU A .
C2DA C 0.8889(5) 0.5363(2) 0.8108(3) 0.0260(17) Uani 0.6054(13) 1 d PDU A 1
C3DA C 0.9896(6) 0.5732(3) 0.8243(4) 0.0291(18) Uani 0.6054(13) 1 d PDU A 1
H3DA H 1.0471 0.5736 0.8679 0.035 Uiso 0.6054(13) 1 calc PR A 1
C4DA C 1.0017(5) 0.6087(2) 0.7722(4) 0.0394(14) Uani 1 1 d DU . .
C5DA C 0.9198(9) 0.6103(5) 0.7074(4) 0.041(2) Uani 0.6054(13) 1 d PDU A 1
H5DA H 0.9315 0.6360 0.6720 0.049 Uiso 0.6054(13) 1 calc PR A 1
C6DA C 0.8199(12) 0.5723(4) 0.6973(6) 0.041(2) Uani 0.6054(13) 1 d PDU A 1
H6DA H 0.7618 0.5725 0.6540 0.049 Uiso 0.6054(13) 1 calc PR A 1
Cl1A Cl 0.8767(3) 0.49038(18) 0.87788(16) 0.0566(9) Uani 0.6054(13) 1 d PD A 1
Cl2A Cl 1.12907(15) 0.65519(8) 0.78701(12) 0.0550(5) Uani 1 1 d D A .
C2B C 0.5824(13) 0.5089(9) 0.7487(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C3B C 0.5028(15) 0.5329(10) 0.6889(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C4B C 0.5291(15) 0.5055(9) 0.6268(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C5B C 0.6428(15) 0.4765(8) 0.6510(6) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C6B C 0.7174(19) 0.4226(5) 0.7571(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C7B C 0.7504(17) 0.3705(7) 0.7245(8) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C8B C 0.711(2) 0.3169(7) 0.7543(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C9B C 0.6724(17) 0.3336(7) 0.8101(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C10B C 0.672(2) 0.3977(8) 0.8116(13) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C11B C 0.7268(17) 0.3690(7) 0.6518(8) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C12B C 0.6676(18) 0.4237(7) 0.6179(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C13B C 0.5754(15) 0.4047(7) 0.5571(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C14B C 0.582(2) 0.3392(8) 0.5525(12) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C15B C 0.6688(17) 0.3178(7) 0.6124(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C16B C 0.3896(13) 0.5492(10) 0.6770(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C17B C 0.3429(14) 0.5403(9) 0.7341(8) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C18B C 0.2147(14) 0.5347(10) 0.7054(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C19B C 0.1832(14) 0.5364(9) 0.6342(8) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C20B C 0.2941(16) 0.5425(13) 0.6144(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C21B C 0.1419(16) 0.4993(8) 0.7354(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C22B C 0.2031(14) 0.4677(8) 0.7953(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C23B C 0.1394(18) 0.4085(8) 0.7984(11) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C24B C 0.0349(16) 0.4093(7) 0.7347(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C25B C 0.0429(18) 0.4633(9) 0.6945(8) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C26B C 0.0161(18) 0.4684(9) 0.6249(8) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C27B C -0.0200(18) 0.4135(7) 0.5871(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C28B C 0.0403(19) 0.4111(8) 0.5337(11) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C29B C 0.1096(18) 0.4658(8) 0.5377(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C30B C 0.0930(18) 0.5005(9) 0.5911(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C31B C 0.001(3) 0.3613(8) 0.6931(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C32B C 0.0494(17) 0.3009(8) 0.7164(8) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C33B C 0.039(2) 0.2658(9) 0.6576(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C34B C 0.005(2) 0.3019(8) 0.5987(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C35B C -0.0276(18) 0.3592(7) 0.6201(8) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C36B C 0.1195(19) 0.2193(12) 0.6581(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C37B C 0.2072(15) 0.2048(9) 0.7196(8) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C38B C 0.3000(14) 0.1730(9) 0.6982(8) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C39B C 0.2720(16) 0.1717(13) 0.6263(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C40B C 0.1646(18) 0.2063(10) 0.6009(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C41B C 0.4146(14) 0.1758(10) 0.7389(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C42B C 0.4395(15) 0.2154(9) 0.8001(11) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C43B C 0.5609(16) 0.2396(9) 0.8051(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C44B C 0.5998(16) 0.2210(9) 0.7500(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C45B C 0.5090(19) 0.1832(12) 0.7037(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C46B C 0.4902(16) 0.1834(10) 0.6400(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C47B C 0.5544(14) 0.2225(9) 0.6010(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C48B C 0.4737(16) 0.2444(9) 0.5432(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C49B C 0.3539(15) 0.2187(9) 0.5371(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C50B C 0.3659(14) 0.1799(9) 0.5947(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C51B C 0.5069(16) 0.3923(8) 0.8622(11) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C52B C 0.5116(15) 0.3262(7) 0.8649(14) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C53B C 0.3845(14) 0.3070(7) 0.8573(12) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C54B C 0.3112(14) 0.3553(8) 0.8535(12) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C55B C 0.3812(17) 0.4112(7) 0.8573(12) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C56B C 0.3692(15) 0.4021(8) 0.4916(12) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C57B C 0.2474(15) 0.4173(7) 0.4877(13) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C58B C 0.1817(18) 0.3609(9) 0.4805(16) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C59B C 0.2601(15) 0.3132(7) 0.4813(11) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C60B C 0.3795(14) 0.3377(8) 0.4869(14) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C61B C 0.5777(18) 0.4280(8) 0.8309(13) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C62B C 0.5275(15) 0.4851(8) 0.7968(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C63B C 0.3981(15) 0.5059(9) 0.7889(11) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C64B C 0.3311(14) 0.4621(9) 0.8238(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C65B C 0.1777(17) 0.3547(8) 0.8145(12) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C66B C 0.1481(16) 0.2948(8) 0.7759(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C67B C 0.2399(17) 0.2387(10) 0.7771(12) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C68B C 0.3550(14) 0.2463(8) 0.8190(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C69B C 0.4648(15) 0.4358(9) 0.5313(11) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C70B C 0.4390(14) 0.4898(9) 0.5682(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C71B C 0.3181(15) 0.5063(9) 0.5637(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C72B C 0.2202(17) 0.4669(10) 0.5179(12) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C73B C 0.0833(17) 0.3575(7) 0.5142(11) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C74B C 0.0671(19) 0.2992(8) 0.5446(12) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C75B C 0.1487(17) 0.2492(9) 0.5458(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C76B C 0.2474(15) 0.2553(8) 0.5130(11) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C77B C 0.5861(18) 0.2984(8) 0.8371(11) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C78B C 0.6711(18) 0.2601(8) 0.7188(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C79B C 0.6513(19) 0.2580(9) 0.6483(9) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C80B C 0.4813(15) 0.3055(8) 0.5151(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C2DB C 0.8680(7) 0.5429(3) 0.8159(4) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C3DB C 0.9663(8) 0.5808(3) 0.8229(5) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
H3DB H 1.0141 0.5879 0.8683 0.071 Uiso 0.3946(13) 1 calc PR A 2
C5DB C 0.9332(18) 0.5978(9) 0.7051(7) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
H5DB H 0.9555 0.6160 0.6678 0.071 Uiso 0.3946(13) 1 calc PR A 2
C6DB C 0.832(2) 0.5603(7) 0.6927(10) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
H6DB H 0.7848 0.5530 0.6472 0.071 Uiso 0.3946(13) 1 calc PR A 2
Cl1B Cl 0.8326(6) 0.5107(3) 0.8860(3) 0.0593(7) Uani 0.3946(13) 1 d PD A 2
C1AT C 0.1740(14) 0.8149(7) 0.1000(7) 0.0557(19) Uani 0.633(13) 1 d PD B 3
H1A1 H 0.1556 0.8189 0.1443 0.084 Uiso 0.633(13) 1 calc PR B 3
H1A2 H 0.1258 0.8440 0.0674 0.084 Uiso 0.633(13) 1 calc PR B 3
H1A3 H 0.2597 0.8230 0.1057 0.084 Uiso 0.633(13) 1 calc PR B 3
C2AT C 0.1454(11) 0.7528(6) 0.0736(6) 0.0557(19) Uani 0.633(13) 1 d PD B 3
C3AT C 0.1907(16) 0.7283(6) 0.0223(8) 0.0557(19) Uani 0.633(13) 1 d PD B 3
H3AT H 0.2470 0.7510 0.0058 0.067 Uiso 0.633(13) 1 calc PR B 3
C4AT C 0.1572(12) 0.6732(6) -0.0045(7) 0.0557(19) Uani 0.633(13) 1 d PD B 3
H4AT H 0.1847 0.6586 -0.0418 0.067 Uiso 0.633(13) 1 calc PR B 3
C5AT C 0.0794(12) 0.6367(6) 0.0238(6) 0.0557(19) Uani 0.633(13) 1 d PD B 3
H5AT H 0.0572 0.5973 0.0060 0.067 Uiso 0.633(13) 1 calc PR B 3
C6AT C 0.0374(11) 0.6580(6) 0.0758(6) 0.0557(19) Uani 0.633(13) 1 d PD B 3
H6AT H -0.0133 0.6335 0.0949 0.067 Uiso 0.633(13) 1 calc PR B 3
C7AT C 0.0696(17) 0.7166(7) 0.1011(9) 0.0557(19) Uani 0.633(13) 1 d PD B 3
H7AT H 0.0397 0.7320 0.1372 0.067 Uiso 0.633(13) 1 calc PR B 3
C1BT C 0.137(2) 0.6476(14) 0.0053(15) 0.074(4) Uani 0.367(13) 1 d P B 4
H1B1 H 0.1536 0.6587 -0.0382 0.111 Uiso 0.367(13) 1 calc PR B 4
H1B2 H 0.0583 0.6280 -0.0038 0.111 Uiso 0.367(13) 1 calc PR B 4
H1B3 H 0.1994 0.6196 0.0304 0.111 Uiso 0.367(13) 1 calc PR B 4
C2BT C 0.1379(19) 0.6977(11) 0.0430(12) 0.074(4) Uani 0.367(13) 1 d PD B 4
C3BT C 0.075(3) 0.7072(12) 0.0909(17) 0.074(4) Uani 0.367(13) 1 d PD B 4
H3BT H 0.0256 0.6756 0.0996 0.089 Uiso 0.367(13) 1 calc PR B 4
C4BT C 0.0814(18) 0.7585(11) 0.1256(12) 0.074(4) Uani 0.367(13) 1 d PD B 4
H4BT H 0.0386 0.7622 0.1595 0.089 Uiso 0.367(13) 1 calc PR B 4
C5BT C 0.145(2) 0.8039(11) 0.1140(13) 0.074(4) Uani 0.367(13) 1 d PD B 4
H5BT H 0.1453 0.8408 0.1384 0.089 Uiso 0.367(13) 1 calc PR B 4
C6BT C 0.2147(19) 0.7990(11) 0.0641(12) 0.074(4) Uani 0.367(13) 1 d PD B 4
H6BT H 0.2655 0.8310 0.0573 0.089 Uiso 0.367(13) 1 calc PR B 4
C7BT C 0.203(3) 0.7443(12) 0.0262(16) 0.074(4) Uani 0.367(13) 1 d PD B 4
H7BT H 0.2401 0.7400 -0.0102 0.089 Uiso 0.367(13) 1 calc PR B 4
C1CT C 0.300(2) 0.5218(8) 0.9825(7) 0.081(2) Uani 0.50 1 d PD . 5
C2CT C 0.4326(17) 0.5068(7) 0.9938(6) 0.081(2) Uani 0.50 1 d PD . 5
C3CT C 0.5045(18) 0.5483(8) 0.9728(7) 0.081(2) Uani 0.50 1 d PD . 5
C4CT C 0.6232(16) 0.5378(7) 0.9815(7) 0.081(2) Uani 0.50 1 d PD . 5
C5CT C 0.6721(17) 0.4863(8) 1.0108(7) 0.081(2) Uani 0.50 1 d PD . 5
C6CT C 0.6020(18) 0.4429(7) 1.0329(7) 0.081(2) Uani 0.50 1 d PD . 5
C7CT C 0.4806(19) 0.4548(9) 1.0235(7) 0.081(2) Uani 0.50 1 d PD . 5
H1CT H 0.291(2) 0.5512(15) 1.0170(14) 0.121 Uiso 0.50 1 d PD C 5
H2CT H 0.255(2) 0.4847(10) 0.986(3) 0.121 Uiso 0.50 1 d PD D 5
H3CT H 0.4686(18) 0.5848(9) 0.9520(9) 0.097 Uiso 0.50 1 d PD E 5
H4CT H 0.6705(19) 0.5673(8) 0.9664(9) 0.097 Uiso 0.50 1 d PD F 5
H5CT H 0.7550(17) 0.4769(10) 1.0180(8) 0.097 Uiso 0.50 1 d PD G 5
H6CT H 0.638(2) 0.4064(8) 1.0538(9) 0.097 Uiso 0.50 1 d PD H 5
H7CT H 0.433(4) 0.4255(15) 1.0384(12) 0.097 Uiso 0.50 1 d PD I 5
H8CT H 0.268(3) 0.539(2) 0.9366(10) 0.121 Uiso 0.50 1 d PD J 5
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11A La1A C7A 33.4(4) . .
C11A La1A C12A 34.4(4) . .
C7A La1A C12A 58.3(4) . .
C11A La1A C6A 58.5(4) . .
C7A La1A C6A 32.4(3) . .
C12A La1A C6A 65.6(4) . .
C11A La1A C8A 57.8(4) . .
C7A La1A C8A 33.0(3) . .
C12A La1A C8A 89.4(4) . .
C6A La1A C8A 51.9(3) . .
C11A La1A C15A 32.7(3) . .
C7A La1A C15A 58.3(4) . .
C12A La1A C15A 54.5(4) . .
C6A La1A C15A 89.0(4) . .
C8A La1A C15A 65.4(4) . .
C11A La1A C13A 53.3(4) . .
C7A La1A C13A 85.1(4) . .
C12A La1A C13A 31.7(3) . .
C6A La1A C13A 97.3(3) . .
C8A La1A C13A 110.2(4) . .
C15A La1A C13A 51.5(4) . .
C11A La1A C5A 58.3(4) . .
C7A La1A C5A 66.4(4) . .
C12A La1A C5A 30.6(4) . .
C6A La1A C5A 54.4(3) . .
C8A La1A C5A 98.8(4) . .
C15A La1A C5A 84.5(4) . .
C13A La1A C5A 53.0(3) . .
C11A La1A C10A 84.0(4) . .
C7A La1A C10A 51.4(3) . .
C12A La1A C10A 96.1(4) . .
C6A La1A C10A 30.5(3) . .
C8A La1A C10A 48.7(3) . .
C15A La1A C10A 108.3(4) . .
C13A La1A C10A 127.8(3) . .
C5A La1A C10A 80.8(3) . .
C11A La1A C14A 51.7(4) . .
C7A La1A C14A 83.9(4) . .
C12A La1A C14A 51.8(4) . .
C6A La1A C14A 109.3(4) . .
C8A La1A C14A 95.5(4) . .
C15A La1A C14A 30.0(4) . .
C13A La1A C14A 30.1(3) . .
C5A La1A C14A 80.0(3) . .
C10A La1A C14A 135.4(4) . .
C11A La1A C9A 82.1(4) . .
C7A La1A C9A 50.5(4) . .
C12A La1A C9A 107.9(4) . .
C6A La1A C9A 49.4(3) . .
C8A La1A C9A 28.2(3) . .
C15A La1A C9A 93.6(4) . .
C13A La1A C9A 135.3(4) . .
C5A La1A C9A 103.8(3) . .
C10A La1A C9A 28.6(3) . .
C14A La1A C9A 123.6(4) . .
C11A La1A C78A 64.4(4) . .
C7A La1A C78A 55.5(3) . .
C12A La1A C78A 98.6(4) . .
C6A La1A C78A 81.0(3) . .
C8A La1A C78A 29.6(3) . .
C15A La1A C78A 53.2(4) . .
C13A La1A C78A 104.7(4) . .
C5A La1A C78A 119.7(3) . .
C10A La1A C78A 75.9(3) . .
C14A La1A C78A 79.4(4) . .
C9A La1A C78A 49.3(3) . .
C10A La2A C9A 39.5(4) . .
C10A La2A C61A 37.1(4) . .
C9A La2A C61A 67.0(5) . .
C10A La2A C6A 37.5(4) . .
C9A La2A C6A 61.4(4) . .
C61A La2A C6A 64.6(4) . .
C10A La2A C8A 60.5(4) . .
C9A La2A C8A 34.5(4) . .
C61A La2A C8A 96.2(5) . .
C6A La2A C8A 57.2(4) . .
C10A La2A C7A 58.7(4) . .
C9A La2A C7A 57.5(4) . .
C61A La2A C7A 93.7(4) . .
C6A La2A C7A 32.8(3) . .
C8A La2A C7A 33.4(3) . .
C10A La2A C77A 63.3(4) . .
C9A La2A C77A 34.1(4) . .
C61A La2A C77A 71.2(5) . .
C6A La2A C77A 94.3(4) . .
C8A La2A C77A 59.9(4) . .
C7A La2A C77A 89.9(4) . .
C10A La2A C51A 56.6(4) . .
C9A La2A C51A 67.0(4) . .
C61A La2A C51A 30.2(4) . .
C6A La2A C51A 91.6(4) . .
C8A La2A C51A 101.5(4) . .
C7A La2A C51A 114.5(4) . .
C77A La2A C51A 52.9(4) . .
C10A La2A C62A 59.4(4) . .
C9A La2A C62A 96.1(4) . .
C61A La2A C62A 31.1(4) . .
C6A La2A C62A 68.3(4) . .
C8A La2A C62A 118.6(4) . .
C7A La2A C62A 101.1(3) . .
C77A La2A C62A 101.5(4) . .
C51A La2A C62A 52.1(3) . .
C10A La2A C52A 65.8(4) . .
C9A La2A C52A 53.6(4) . .
C61A La2A C52A 55.7(4) . .
C6A La2A C52A 102.9(4) . .
C8A La2A C52A 84.8(4) . .
C7A La2A C52A 110.9(4) . .
C77A La2A C52A 26.5(4) . .
C51A La2A C52A 29.6(3) . .
C62A La2A C52A 81.6(3) . .
C10A La2A C78A 87.7(4) . .
C9A La2A C78A 53.4(4) . .
C61A La2A C78A 120.4(4) . .
C6A La2A C78A 83.8(4) . .
C8A La2A C78A 28.6(3) . .
C7A La2A C78A 53.8(3) . .
C77A La2A C78A 61.9(4) . .
C51A La2A C78A 114.1(4) . .
C62A La2A C78A 146.9(4) . .
C52A La2A C78A 88.0(4) . .
C10A La2A C2A 64.1(4) . .
C9A La2A C2A 103.3(4) . .
C61A La2A C2A 52.0(4) . .
C6A La2A C2A 53.6(3) . .
C8A La2A C2A 110.8(4) . .
C7A La2A C2A 83.0(3) . .
C77A La2A C2A 121.9(4) . .
C51A La2A C2A 78.2(3) . .
C62A La2A C2A 27.2(3) . .
C52A La2A C2A 107.0(4) . .
C78A La2A C2A 136.8(3) . .
C12A La3A C13A 34.6(5) . .
C12A La3A C69A 59.8(7) . .
C13A La3A C69A 32.3(6) . .
C12A La3A C5A 32.0(4) . .
C13A La3A C5A 57.7(6) . .
C69A La3A C5A 66.9(8) . .
C12A La3A C4A 56.1(7) . .
C13A La3A C4A 64.8(8) . .
C69A La3A C4A 54.7(8) . .
C5A La3A C4A 30.8(4) . .
C12A La3A C14A 53.9(6) . .
C13A La3A C14A 32.1(4) . .
C69A La3A C14A 55.0(7) . .
C5A La3A C14A 84.5(7) . .
C4A La3A C14A 96.9(9) . .
C12A La3A C11A 32.4(5) . .
C13A La3A C11A 53.8(6) . .
C69A La3A C11A 85.5(8) . .
C5A La3A C11A 57.0(6) . .
C4A La3A C11A 86.3(7) . .
C14A La3A C11A 50.8(6) . .
C12A La3A C70A 67.3(8) . .
C13A La3A C70A 56.3(8) . .
C69A La3A C70A 31.6(6) . .
C5A La3A C70A 55.1(7) . .
C4A La3A C70A 29.4(5) . .
C14A La3A C70A 85.2(10) . .
C11A La3A C70A 99.5(8) . .
C12A La3A C15A 52.3(6) . .
C13A La3A C15A 51.9(6) . .
C69A La3A C15A 81.8(8) . .
C5A La3A C15A 83.0(7) . .
C4A La3A C15A 107.7(8) . .
C14A La3A C15A 29.8(4) . .
C11A La3A C15A 30.0(4) . .
C70A La3A C15A 108.1(9) . .
C12A La3A C7A 52.3(7) . .
C13A La3A C7A 81.2(8) . .
C69A La3A C7A 111.4(8) . .
C5A La3A C7A 61.6(7) . .
C4A La3A C7A 91.9(7) . .
C14A La3A C7A 77.6(8) . .
C11A La3A C7A 28.5(5) . .
C70A La3A C7A 115.5(8) . .
C15A La3A C7A 50.8(6) . .
C12A La3A C6A 60.1(7) . .
C13A La3A C6A 94.5(8) . .
C69A La3A C6A 116.4(8) . .
C5A La3A C6A 51.3(6) . .
C4A La3A C6A 75.8(6) . .
C14A La3A C6A 101.7(9) . .
C11A La3A C6A 51.0(6) . .
C70A La3A C6A 104.6(8) . .
C15A La3A C6A 77.8(9) . .
C7A La3A C6A 27.6(4) . .
C11B La1B C7B 34.0(4) . .
C11B La1B C12B 34.7(4) . .
C7B La1B C12B 58.8(5) . .
C11B La1B C8B 58.2(5) . .
C7B La1B C8B 33.8(4) . .
C12B La1B C8B 90.3(6) . .
C11B La1B C15B 33.3(4) . .
C7B La1B C15B 59.6(5) . .
C12B La1B C15B 55.1(5) . .
C8B La1B C15B 65.8(5) . .
C11B La1B C6B 58.9(5) . .
C7B La1B C6B 32.9(4) . .
C12B La1B C6B 65.0(5) . .
C8B La1B C6B 54.2(4) . .
C15B La1B C6B 90.3(5) . .
C11B La1B C13B 54.6(5) . .
C7B La1B C13B 86.7(5) . .
C12B La1B C13B 32.4(4) . .
C8B La1B C13B 111.8(5) . .
C15B La1B C13B 52.5(5) . .
C6B La1B C13B 97.4(5) . .
C11B La1B C5B 58.8(5) . .
C7B La1B C5B 66.6(5) . .
C12B La1B C5B 30.7(4) . .
C8B La1B C5B 99.9(5) . .
C15B La1B C5B 85.3(5) . .
C6B La1B C5B 53.4(4) . .
C13B La1B C5B 53.1(4) . .
C11B La1B C14B 52.4(5) . .
C7B La1B C14B 85.3(5) . .
C12B La1B C14B 52.2(5) . .
C8B La1B C14B 96.2(6) . .
C15B La1B C14B 30.4(4) . .
C6B La1B C14B 110.1(6) . .
C13B La1B C14B 30.5(4) . .
C5B La1B C14B 80.4(4) . .
C11B La1B C10B 83.2(5) . .
C7B La1B C10B 50.0(5) . .
C12B La1B C10B 95.4(5) . .
C8B La1B C10B 48.6(5) . .
C15B La1B C10B 108.0(5) . .
C6B La1B C10B 30.4(4) . .
C13B La1B C10B 127.8(5) . .
C5B La1B C10B 80.4(4) . .
C14B La1B C10B 135.3(5) . .
C11B La1B C9B 82.4(5) . .
C7B La1B C9B 50.4(4) . .
C12B La1B C9B 108.4(5) . .
C8B La1B C9B 28.4(4) . .
C15B La1B C9B 94.2(5) . .
C6B La1B C9B 50.8(4) . .
C13B La1B C9B 136.8(5) . .
C5B La1B C9B 104.2(4) . .
C14B La1B C9B 124.5(5) . .
C10B La1B C9B 28.6(3) . .
C11B La1B C78B 65.0(5) . .
C7B La1B C78B 56.8(5) . .
C12B La1B C78B 99.5(5) . .
C8B La1B C78B 29.8(4) . .
C15B La1B C78B 53.4(5) . .
C6B La1B C78B 83.4(4) . .
C13B La1B C78B 105.9(5) . .
C5B La1B C78B 120.9(5) . .
C14B La1B C78B 79.8(5) . .
C10B La1B C78B 76.2(5) . .
C9B La1B C78B 49.9(4) . .
C10B La2B C9B 40.9(7) . .
C10B La2B C61B 39.7(6) . .
C9B La2B C61B 69.7(9) . .
C10B La2B C6B 38.7(6) . .
C9B La2B C6B 65.0(8) . .
C61B La2B C6B 67.0(8) . .
C10B La2B C8B 61.6(8) . .
C9B La2B C8B 35.3(6) . .
C61B La2B C8B 99.7(10) . .
C6B La2B C8B 60.2(7) . .
C10B La2B C7B 58.1(7) . .
C9B La2B C7B 58.2(7) . .
C61B La2B C7B 95.7(9) . .
C6B La2B C7B 33.5(4) . .
C8B La2B C7B 34.0(5) . .
C10B La2B C77B 65.5(9) . .
C9B La2B C77B 34.7(6) . .
C61B La2B C77B 73.0(9) . .
C6B La2B C77B 98.4(9) . .
C8B La2B C77B 61.0(7) . .
C7B La2B C77B 91.3(8) . .
C10B La2B C51B 60.0(8) . .
C9B La2B C51B 69.0(9) . .
C61B La2B C51B 31.5(5) . .
C6B La2B C51B 95.6(9) . .
C8B La2B C51B 104.3(10) . .
C7B La2B C51B 117.2(9) . .
C77B La2B C51B 53.5(7) . .
C10B La2B C62B 62.4(8) . .
C9B La2B C62B 100.1(10) . .
C61B La2B C62B 32.7(6) . .
C6B La2B C62B 69.2(7) . .
C8B La2B C62B 122.7(9) . .
C7B La2B C62B 102.7(8) . .
C77B La2B C62B 104.7(9) . .
C51B La2B C62B 54.6(6) . .
C10B La2B C52B 69.2(9) . .
C9B La2B C52B 55.0(7) . .
C61B La2B C52B 57.6(7) . .
C6B La2B C52B 107.7(10) . .
C8B La2B C52B 86.6(8) . .
C7B La2B C52B 113.1(9) . .
C77B La2B C52B 26.7(5) . .
C51B La2B C52B 30.1(4) . .
C62B La2B C52B 84.6(7) . .
C10B La2B C2B 65.7(8) . .
C9B La2B C2B 106.4(9) . .
C61B La2B C2B 53.6(7) . .
C6B La2B C2B 52.7(5) . .
C8B La2B C2B 112.8(8) . .
C7B La2B C2B 83.3(7) . .
C77B La2B C2B 125.2(9) . .
C51B La2B C2B 81.2(7) . .
C62B La2B C2B 27.7(4) . .
C52B La2B C2B 110.5(8) . .
C10B La2B C78B 87.9(9) . .
C9B La2B C78B 53.0(7) . .
C61B La2B C78B 122.7(10) . .
C6B La2B C78B 85.5(7) . .
C8B La2B C78B 27.5(5) . .
C7B La2B C78B 54.0(6) . .
C77B La2B C78B 62.2(7) . .
C51B La2B C78B 115.1(9) . .
C62B La2B C78B 150.0(9) . .
C52B La2B C78B 88.2(7) . .
C2B La2B C78B 137.3(8) . .
C12B La3B C13B 36.8(6) . .
C12B La3B C5B 33.7(5) . .
C13B La3B C5B 60.6(8) . .
C12B La3B C69B 62.2(10) . .
C13B La3B C69B 33.2(7) . .
C5B La3B C69B 68.6(10) . .
C12B La3B C11B 34.1(5) . .
C13B La3B C11B 57.0(7) . .
C5B La3B C11B 60.1(6) . .
C69B La3B C11B 89.5(9) . .
C12B La3B C14B 56.0(7) . .
C13B La3B C14B 33.1(5) . .
C5B La3B C14B 88.1(9) . .
C69B La3B C14B 57.1(8) . .
C11B La3B C14B 52.8(6) . .
C12B La3B C4B 58.7(8) . .
C13B La3B C4B 67.2(10) . .
C5B La3B C4B 31.8(5) . .
C69B La3B C4B 55.2(9) . .
C11B La3B C4B 90.4(8) . .
C14B La3B C4B 100.3(12) . .
C12B La3B C15B 54.5(6) . .
C13B La3B C15B 54.3(6) . .
C5B La3B C15B 87.0(7) . .
C69B La3B C15B 85.1(9) . .
C11B La3B C15B 31.1(4) . .
C14B La3B C15B 30.7(4) . .
C4B La3B C15B 112.4(9) . .
C12B La3B C70B 70.1(10) . .
C13B La3B C70B 57.9(10) . .
C5B La3B C70B 56.4(8) . .
C69B La3B C70B 31.7(6) . .
C11B La3B C70B 103.9(10) . .
C14B La3B C70B 87.7(11) . .
C4B La3B C70B 29.6(5) . .
C15B La3B C70B 112.1(11) . .
C12B La3B C7B 54.7(7) . .
C13B La3B C7B 85.7(8) . .
C5B La3B C7B 64.3(7) . .
C69B La3B C7B 116.3(9) . .
C11B La3B C7B 29.8(5) . .
C14B La3B C7B 80.8(8) . .
C4B La3B C7B 95.3(7) . .
C15B La3B C7B 53.0(7) . .
C70B La3B C7B 119.8(9) . .
C12B La3B C6B 62.1(8) . .
C13B La3B C6B 98.8(8) . .
C5B La3B C6B 52.3(6) . .
C69B La3B C6B 119.6(9) . .
C11B La3B C6B 53.1(7) . .
C14B La3B C6B 105.8(9) . .
C4B La3B C6B 77.1(6) . .
C15B La3B C6B 81.1(9) . .
C70B La3B C6B 106.3(8) . .
C7B La3B C6B 28.8(4) . .
C12B La3B C8B 80.2(10) . .
C13B La3B C8B 104.5(10) . .
C5B La3B C8B 91.3(9) . .
C69B La3B C8B 137.7(9) . .
C11B La3B C8B 48.8(8) . .
C14B La3B C8B 86.6(9) . .
C4B La3B C8B 121.0(9) . .
C15B La3B C8B 56.0(8) . .
C70B La3B C8B 147.3(8) . .
C7B La3B C8B 27.6(5) . .
C6B La3B C8B 45.3(6) . .
C2B C1A C2A 121.1(11) . .
C2B C1A C1DA 121.5(9) . .
C2A C1A C1DA 115.0(5) . .
C2B C1A C6A 26.7(7) . .
C2A C1A C6A 112.7(7) . .
C1DA C1A C6A 114.9(5) . .
C2B C1A C6B 107.5(11) . .
C2A C1A C6B 28.4(7) . .
C1DA C1A C6B 114.2(8) . .
C6A C1A C6B 89.9(9) . .
C2B C1A C5A 72.4(9) . .
C2A C1A C5A 102.3(7) . .
C1DA C1A C5A 111.0(6) . .
C6A C1A C5A 98.9(7) . .
C6B C1A C5A 124.4(9) . .
C2B C1A C5B 102.3(10) . .
C2A C1A C5B 69.0(8) . .
C1DA C1A C5B 111.9(8) . .
C6A C1A C5B 125.1(8) . .
C6B C1A C5B 95.8(10) . .
C5A C1A C5B 36.5(8) . .
C2B C1A La2A 47.2(9) . .
C2A C1A La2A 74.0(5) . .
C1DA C1A La2A 162.1(4) . .
C6A C1A La2A 48.0(4) . .
C6B C1A La2A 65.7(8) . .
C5A C1A La2A 80.5(4) . .
C5B C1A La2A 85.6(8) . .
C62A C2A C3A 117.2(10) . .
C62A C2A C1A 127.5(10) . .
C3A C2A C1A 109.9(10) . .
C62A C2A La2A 68.6(6) . .
C3A C2A La2A 103.6(7) . .
C1A C2A La2A 79.5(5) . .
C16A C3A C2A 126.1(12) . .
C16A C3A C4A 115.6(11) . .
C2A C3A C4A 108.4(10) . .
C70A C4A C5A 125.4(11) . .
C70A C4A C3A 122.4(11) . .
C5A C4A C3A 106.4(9) . .
C70A C4A La3A 77.7(10) . .
C5A C4A La3A 71.3(9) . .
C3A C4A La3A 99.3(8) . .
C70A C4A La1A 87.4(6) . .
C5A C4A La1A 63.0(6) . .
C3A C4A La1A 96.1(7) . .
La3A C4A La1A 10.0(8) . .
C12A C5A C4A 118.4(10) . .
C12A C5A C1A 125.9(10) . .
C4A C5A C1A 106.5(8) . .
C12A C5A La3A 66.6(8) . .
C4A C5A La3A 77.8(10) . .
C1A C5A La3A 97.4(9) . .
C12A C5A La1A 64.5(6) . .
C4A C5A La1A 89.7(6) . .
C1A C5A La1A 88.4(5) . .
La3A C5A La1A 13.3(9) . .
C7A C6A C10A 108.3(9) . .
C7A C6A C1A 130.7(10) . .
C10A C6A C1A 116.0(8) . .
C7A C6A La2A 83.2(6) . .
C10A C6A La2A 58.6(5) . .
C1A C6A La2A 101.7(5) . .
C7A C6A La1A 69.4(6) . .
C10A C6A La1A 83.3(6) . .
C1A C6A La1A 94.7(5) . .
La2A C6A La1A 25.00(16) . .
C7A C6A La3A 75.1(8) . .
C10A C6A La3A 89.2(8) . .
C1A C6A La3A 84.7(8) . .
La2A C6A La3A 30.9(6) . .
La1A C6A La3A 10.2(6) . .
C11A C7A C6A 120.7(11) . .
C11A C7A C8A 116.7(11) . .
C6A C7A C8A 104.8(9) . .
C11A C7A La1A 71.8(7) . .
C6A C7A La1A 78.2(6) . .
C8A C7A La1A 77.9(6) . .
C11A C7A La2A 96.6(7) . .
C6A C7A La2A 64.0(6) . .
C8A C7A La2A 65.3(6) . .
La1A C7A La2A 24.78(15) . .
C11A C7A La3A 65.8(8) . .
C6A C7A La3A 77.3(7) . .
C8A C7A La3A 86.5(9) . .
La1A C7A La3A 8.8(6) . .
La2A C7A La3A 31.6(6) . .
C9A C8A C7A 110.9(9) . .
C9A C8A C78A 119.2(11) . .
C7A C8A C78A 123.6(12) . .
C9A C8A La2A 62.8(6) . .
C7A C8A La2A 81.3(6) . .
C78A C8A La2A 99.4(7) . .
C9A C8A La1A 87.7(7) . .
C7A C8A La1A 69.1(6) . .
C78A C8A La1A 88.3(7) . .
La2A C8A La1A 24.97(16) . .
C8A C9A C10A 107.8(10) . .
C8A C9A C77A 124.4(11) . .
C10A C9A C77A 119.5(11) . .
C8A C9A La2A 82.7(7) . .
C10A C9A La2A 65.6(6) . .
C77A C9A La2A 91.2(7) . .
C8A C9A La1A 64.1(6) . .
C10A C9A La1A 73.0(6) . .
C77A C9A La1A 102.5(7) . .
La2A C9A La1A 18.67(17) . .
C9A C10A C61A 122.3(10) . .
C9A C10A C6A 107.8(9) . .
C61A C10A C6A 122.5(10) . .
C9A C10A La2A 74.9(6) . .
C61A C10A La2A 83.5(7) . .
C6A C10A La2A 83.9(7) . .
C9A C10A La1A 78.4(6) . .
C61A C10A La1A 96.5(8) . .
C6A C10A La1A 66.2(6) . .
La2A C10A La1A 18.16(18) . .
C7A C11A C15A 121.3(12) . .
C7A C11A C12A 114.8(10) . .
C15A C11A C12A 107.9(10) . .
C7A C11A La1A 74.7(7) . .
C15A C11A La1A 80.1(7) . .
C12A C11A La1A 74.7(7) . .
C7A C11A La3A 85.7(10) . .
C15A C11A La3A 79.3(8) . .
C12A C11A La3A 63.3(10) . .
La1A C11A La3A 12.9(8) . .
C7A C11A La2A 56.4(6) . .
C15A C11A La2A 91.2(8) . .
C12A C11A La2A 84.8(7) . .
La1A C11A La2A 18.34(14) . .
La3A C11A La2A 30.0(8) . .
C5A C12A C13A 118.1(11) . .
C5A C12A C11A 125.4(11) . .
C13A C12A C11A 107.1(10) . .
C5A C12A La3A 81.4(9) . .
C13A C12A La3A 73.1(10) . .
C11A C12A La3A 84.3(12) . .
C5A C12A La1A 84.9(7) . .
C13A C12A La1A 83.6(7) . .
C11A C12A La1A 70.9(7) . .
La3A C12A La1A 14.7(9) . .
C69A C13A C14A 118.2(11) . .
C69A C13A C12A 122.9(11) . .
C14A C13A C12A 107.7(10) . .
C69A C13A La3A 80.3(11) . .
C14A C13A La3A 84.0(10) . .
C12A C13A La3A 72.3(10) . .
C69A C13A La1A 92.7(7) . .
C14A C13A La1A 78.0(7) . .
C12A C13A La1A 64.7(6) . .
La3A C13A La1A 12.4(9) . .
C80A C14A C15A 124.0(12) . .
C80A C14A C13A 121.0(13) . .
C15A C14A C13A 108.5(10) . .
C80A C14A La3A 99.1(10) . .
C15A C14A La3A 79.6(11) . .
C13A C14A La3A 63.8(9) . .
C80A C14A La1A 104.1(8) . .
C15A C14A La1A 66.8(7) . .
C13A C14A La1A 71.9(7) . .
La3A C14A La1A 13.0(8) . .
C14A C15A C11A 108.6(10) . .
C14A C15A C79A 122.0(11) . .
C11A C15A C79A 119.6(12) . .
C14A C15A La1A 83.1(8) . .
C11A C15A La1A 67.2(7) . .
C79A C15A La1A 87.4(7) . .
C14A C15A La3A 70.6(11) . .
C11A C15A La3A 70.7(8) . .
C79A C15A La3A 96.0(9) . .
La1A C15A La3A 12.7(8) . .
C3A C16A C17A 118.0(11) . .
C3A C16A C20A 122.5(12) . .
C17A C16A C20A 109.7(9) . .
C63A C17A C16A 120.9(10) . .
C63A C17A C18A 123.6(11) . .
C16A C17A C18A 105.5(9) . .
C19A C18A C21A 121.6(11) . .
C19A C18A C17A 110.0(9) . .
C21A C18A C17A 117.9(11) . .
C18A C19A C30A 119.8(11) . .
C18A C19A C20A 108.4(9) . .
C30A C19A C20A 118.6(11) . .
C71A C20A C19A 122.4(11) . .
C71A C20A C16A 121.0(11) . .
C19A C20A C16A 105.3(10) . .
C18A C21A C22A 121.7(11) . .
C18A C21A C25A 117.6(12) . .
C22A C21A C25A 110.2(10) . .
C21A C22A C64A 121.4(11) . .
C21A C22A C23A 110.9(9) . .
C64A C22A C23A 117.9(11) . .
C65A C23A C22A 123.6(12) . .
C65A C23A C24A 120.7(12) . .
C22A C23A C24A 101.7(9) . .
C31A C24A C25A 120.2(12) . .
C31A C24A C23A 118.8(11) . .
C25A C24A C23A 111.4(9) . .
C26A C25A C21A 121.5(12) . .
C26A C25A C24A 118.1(10) . .
C21A C25A C24A 105.8(10) . .
C25A C26A C27A 121.6(11) . .
C25A C26A C30A 119.0(11) . .
C27A C26A C30A 106.1(10) . .
C35A C27A C26A 119.0(12) . .
C35A C27A C28A 121.9(11) . .
C26A C27A C28A 108.6(9) . .
C73A C28A C27A 117.8(11) . .
C73A C28A C29A 123.5(11) . .
C27A C28A C29A 106.8(9) . .
C30A C29A C72A 124.0(11) . .
C30A C29A C28A 108.8(10) . .
C72A C29A C28A 118.5(11) . .
C29A C30A C19A 120.7(12) . .
C29A C30A C26A 109.7(9) . .
C19A C30A C26A 119.7(12) . .
C24A C31A C35A 121.5(12) . .
C24A C31A C32A 120.5(11) . .
C35A C31A C32A 107.3(9) . .
C33A C32A C66A 121.5(11) . .
C33A C32A C31A 105.3(9) . .
C66A C32A C31A 121.9(10) . .
C36A C33A C32A 120.1(11) . .
C36A C33A C34A 119.1(12) . .
C32A C33A C34A 110.9(10) . .
C33A C34A C35A 107.2(10) . .
C33A C34A C74A 122.2(10) . .
C35A C34A C74A 120.9(11) . .
C27A C35A C34A 120.1(11) . .
C27A C35A C31A 119.2(11) . .
C34A C35A C31A 108.1(9) . .
C33A C36A C37A 120.9(11) . .
C33A C36A C40A 120.4(11) . .
C37A C36A C40A 108.2(9) . .
C67A C37A C36A 125.3(11) . .
C67A C37A C38A 116.8(10) . .
C36A C37A C38A 108.1(10) . .
C41A C38A C39A 121.3(12) . .
C41A C38A C37A 121.3(11) . .
C39A C38A C37A 106.4(9) . .
C38A C39A C50A 116.2(11) . .
C38A C39A C40A 109.7(10) . .
C50A C39A C40A 120.5(12) . .
C36A C40A C39A 106.1(10) . .
C36A C40A C75A 121.6(10) . .
C39A C40A C75A 122.4(11) . .
C38A C41A C45A 120.3(12) . .
C38A C41A C42A 115.7(11) . .
C45A C41A C42A 112.4(10) . .
C68A C42A C43A 123.6(11) . .
C68A C42A C41A 124.4(12) . .
C43A C42A C41A 101.8(9) . .
C44A C43A C77A 122.8(12) . .
C44A C43A C42A 111.2(10) . .
C77A C43A C42A 115.3(11) . .
C43A C44A C78A 121.8(11) . .
C43A C44A C45A 111.7(10) . .
C78A C44A C45A 115.7(12) . .
C46A C45A C41A 121.5(13) . .
C46A C45A C44A 127.4(14) . .
C41A C45A C44A 102.5(10) . .
C45A C46A C50A 119.0(12) . .
C45A C46A C47A 121.4(12) . .
C50A C46A C47A 104.8(9) . .
C48A C47A C79A 129.3(12) . .
C48A C47A C46A 109.0(10) . .
C79A C47A C46A 111.7(12) . .
C47A C48A C49A 110.1(11) . .
C47A C48A C80A 119.9(11) . .
C49A C48A C80A 118.7(11) . .
C50A C49A C76A 121.0(11) . .
C50A C49A C48A 106.9(10) . .
C76A C49A C48A 120.5(11) . .
C39A C50A C49A 119.4(11) . .
C39A C50A C46A 121.5(12) . .
C49A C50A C46A 109.0(10) . .
C61A C51A C52A 122.1(11) . .
C61A C51A C55A 119.2(11) . .
C52A C51A C55A 110.0(9) . .
C61A C51A La2A 57.0(6) . .
C52A C51A La2A 79.9(6) . .
C55A C51A La2A 109.5(6) . .
C77A C52A C51A 122.6(11) . .
C77A C52A C53A 123.1(12) . .
C51A C52A C53A 104.6(9) . .
C77A C52A La2A 64.8(7) . .
C51A C52A La2A 70.5(6) . .
C53A C52A La2A 109.9(7) . .
C54A C53A C52A 109.3(9) . .
C54A C53A C68A 126.0(10) . .
C52A C53A C68A 113.5(10) . .
C53A C54A C55A 112.8(9) . .
C53A C54A C65A 122.1(11) . .
C55A C54A C65A 118.2(11) . .
C64A C55A C54A 121.2(11) . .
C64A C55A C51A 125.0(10) . .
C54A C55A C51A 103.2(9) . .
C69A C56A C57A 120.6(12) . .
C69A C56A C60A 118.8(12) . .
C57A C56A C60A 110.0(9) . .
C72A C57A C56A 123.5(11) . .
C72A C57A C58A 124.0(12) . .
C56A C57A C58A 105.3(9) . .
C59A C58A C57A 110.6(9) . .
C59A C58A C73A 123.9(10) . .
C57A C58A C73A 118.2(12) . .
C58A C59A C76A 121.1(11) . .
C58A C59A C60A 107.9(10) . .
C76A C59A C60A 120.4(11) . .
C80A C60A C56A 123.7(12) . .
C80A C60A C59A 121.7(12) . .
C56A C60A C59A 106.2(10) . .
C51A C61A C10A 114.9(11) . .
C51A C61A C62A 118.5(11) . .
C10A C61A C62A 120.7(11) . .
C51A C61A La2A 92.8(8) . .
C10A C61A La2A 59.4(6) . .
C62A C61A La2A 93.8(8) . .
C2A C62A C61A 116.4(10) . .
C2A C62A C63A 115.6(10) . .
C61A C62A C63A 123.2(10) . .
C2A C62A La2A 84.2(6) . .
C61A C62A La2A 55.1(6) . .
C63A C62A La2A 110.7(7) . .
C17A C63A C64A 119.0(11) . .
C17A C63A C62A 119.8(11) . .
C64A C63A C62A 113.5(11) . .
C55A C64A C22A 119.4(12) . .
C55A C64A C63A 120.4(11) . .
C22A C64A C63A 116.0(12) . .
C23A C65A C66A 124.5(12) . .
C23A C65A C54A 117.4(12) . .
C66A C65A C54A 112.0(11) . .
C32A C66A C65A 113.1(11) . .
C32A C66A C67A 116.9(10) . .
C65A C66A C67A 124.7(10) . .
C37A C67A C68A 126.3(13) . .
C37A C67A C66A 113.5(10) . .
C68A C67A C66A 114.7(11) . .
C42A C68A C67A 115.3(13) . .
C42A C68A C53A 119.8(11) . .
C67A C68A C53A 120.1(12) . .
C56A C69A C13A 119.4(12) . .
C56A C69A C70A 118.6(11) . .
C13A C69A C70A 118.0(10) . .
C56A C69A La3A 103.1(9) . .
C13A C69A La3A 67.4(9) . .
C70A C69A La3A 80.1(8) . .
C4A C70A C71A 118.2(12) . .
C4A C70A C69A 117.0(11) . .
C71A C70A C69A 120.4(10) . .
C4A C70A La3A 72.9(8) . .
C71A C70A La3A 109.2(8) . .
C69A C70A La3A 68.3(8) . .
C20A C71A C70A 118.6(11) . .
C20A C71A C72A 118.9(12) . .
C70A C71A C72A 117.6(12) . .
C57A C72A C29A 118.4(11) . .
C57A C72A C71A 118.9(12) . .
C29A C72A C71A 115.1(12) . .
C28A C73A C74A 124.0(12) . .
C28A C73A C58A 115.5(11) . .
C74A C73A C58A 115.3(11) . .
C75A C74A C73A 121.5(11) . .
C75A C74A C34A 117.3(10) . .
C73A C74A C34A 115.3(11) . .
C40A C75A C74A 117.6(11) . .
C40A C75A C76A 116.5(11) . .
C74A C75A C76A 120.7(12) . .
C49A C76A C59A 117.4(11) . .
C49A C76A C75A 120.0(12) . .
C59A C76A C75A 117.2(11) . .
C52A C77A C43A 123.7(12) . .
C52A C77A C9A 117.7(12) . .
C43A C77A C9A 113.6(12) . .
C52A C77A La2A 88.7(8) . .
C43A C77A La2A 103.2(8) . .
C9A C77A La2A 54.7(5) . .
C79A C78A C44A 117.2(12) . .
C79A C78A C8A 119.5(12) . .
C44A C78A C8A 116.9(12) . .
C79A C78A La1A 77.9(7) . .
C44A C78A La1A 107.3(7) . .
C8A C78A La1A 62.1(6) . .
C79A C78A La2A 98.9(7) . .
C44A C78A La2A 94.7(7) . .
C8A C78A La2A 52.0(6) . .
La1A C78A La2A 21.30(12) . .
C78A C79A C47A 125.7(13) . .
C78A C79A C15A 117.9(12) . .
C47A C79A C15A 107.0(11) . .
C78A C79A La1A 75.2(7) . .
C47A C79A La1A 103.8(7) . .
C15A C79A La1A 61.4(6) . .
C60A C80A C14A 117.4(13) . .
C60A C80A C48A 120.2(11) . .
C14A C80A C48A 115.4(13) . .
C2DA C1DA C2DB 13.5(2) . .
C2DA C1DA C6DB 116.1(13) . .
C2DB C1DA C6DB 122.9(14) . .
C2DA C1DA C6DA 115.7(8) . .
C2DB C1DA C6DA 119.2(8) . .
C6DB C1DA C6DA 13.3(5) . .
C2DA C1DA C1A 126.0(6) . .
C2DB C1DA C1A 120.9(7) . .
C6DB C1DA C1A 116.3(13) . .
C6DA C1DA C1A 118.4(8) . .
C1DA C2DA C3DA 125.1(7) . .
C1DA C2DA Cl1A 119.5(5) . .
C3DA C2DA Cl1A 115.4(5) . .
C4DA C3DA C2DA 116.3(6) . .
C4DA C3DA H3DA 121.8 . .
C2DA C3DA H3DA 121.8 . .
C3DA C4DA C3DB 13.2(3) . .
C3DA C4DA C5DB 120.6(14) . .
C3DB C4DA C5DB 116.9(15) . .
C3DA C4DA C5DA 124.2(8) . .
C3DB C4DA C5DA 117.3(8) . .
C5DB C4DA C5DA 13.4(5) . .
C3DA C4DA Cl2A 117.6(5) . .
C3DB C4DA Cl2A 123.2(7) . .
C5DB C4DA Cl2A 119.9(14) . .
C5DA C4DA Cl2A 118.2(7) . .
C6DA C5DA C4DA 116.5(12) . .
C6DA C5DA H5DA 121.7 . .
C4DA C5DA H5DA 121.7 . .
C5DA C6DA C1DA 122.1(12) . .
C5DA C6DA H6DA 118.9 . .
C1DA C6DA H6DA 118.9 . .
C62B C2B C3B 115.2(15) . .
C62B C2B C1A 130.2(15) . .
C3B C2B C1A 108.3(13) . .
C62B C2B La2B 65.2(12) . .
C3B C2B La2B 103.5(15) . .
C1A C2B La2B 82.5(9) . .
C16B C3B C2B 130.3(18) . .
C16B C3B C4B 111.8(16) . .
C2B C3B C4B 109.6(15) . .
C70B C4B C5B 126.1(15) . .
C70B C4B C3B 122.8(16) . .
C5B C4B C3B 105.5(13) . .
C70B C4B La3B 80.1(15) . .
C5B C4B La3B 68.5(13) . .
C3B C4B La3B 100.1(14) . .
C70B C4B La1B 88.8(14) . .
C5B C4B La1B 62.2(12) . .
C3B C4B La1B 95.9(13) . .
La3B C4B La1B 8.6(7) . .
C12B C5B C4B 119.5(14) . .
C12B C5B C1A 126.6(14) . .
C4B C5B C1A 106.4(11) . .
C12B C5B La3B 65.0(14) . .
C4B C5B La3B 79.6(14) . .
C1A C5B La3B 100.9(11) . .
C12B C5B La1B 63.7(13) . .
C4B C5B La1B 90.7(13) . .
C1A C5B La1B 91.7(8) . .
La3B C5B La1B 12.8(9) . .
C7B C6B C10B 104.0(11) . .
C7B C6B C1A 132.7(15) . .
C10B C6B C1A 120.7(14) . .
C7B C6B La2B 83.9(12) . .
C10B C6B La2B 57.7(15) . .
C1A C6B La2B 106.2(11) . .
C7B C6B La1B 68.4(11) . .
C10B C6B La1B 85.0(15) . .
C1A C6B La1B 99.1(9) . .
La2B C6B La1B 28.1(6) . .
C7B C6B La3B 74.3(13) . .
C10B C6B La3B 93.2(17) . .
C1A C6B La3B 87.7(11) . .
La2B C6B La3B 35.5(9) . .
La1B C6B La3B 11.7(7) . .
C11B C7B C6B 119.8(17) . .
C11B C7B C8B 114.5(15) . .
C6B C7B C8B 108.2(12) . .
C11B C7B La1B 72.2(12) . .
C6B C7B La1B 78.8(12) . .
C8B C7B La1B 76.8(13) . .
C11B C7B La2B 100.1(14) . .
C6B C7B La2B 62.6(11) . .
C8B C7B La2B 64.9(13) . .
La1B C7B La2B 27.9(5) . .
C11B C7B La3B 65.3(13) . .
C6B C7B La3B 76.9(13) . .
C8B C7B La3B 87.2(15) . .
La1B C7B La3B 10.6(6) . .
La2B C7B La3B 35.5(8) . .
C9B C8B C7B 109.3(12) . .
C9B C8B C78B 120.4(16) . .
C7B C8B C78B 126.0(16) . .
C9B C8B La2B 61.4(13) . .
C7B C8B La2B 81.2(13) . .
C78B C8B La2B 104.1(17) . .
C9B C8B La1B 89.8(15) . .
C7B C8B La1B 69.4(12) . .
C78B C8B La1B 90.1(15) . .
La2B C8B La1B 28.4(6) . .
C9B C8B La3B 92.9(15) . .
C7B C8B La3B 65.2(13) . .
C78B C8B La3B 91.3(15) . .
La2B C8B La3B 31.6(7) . .
La1B C8B La3B 4.5(4) . .
C8B C9B C10B 106.6(13) . .
C8B C9B C77B 124.4(16) . .
C10B C9B C77B 120.9(16) . .
C8B C9B La2B 83.3(15) . .
C10B C9B La2B 64.6(16) . .
C77B C9B La2B 91.9(15) . .
C8B C9B La1B 61.8(13) . .
C10B C9B La1B 74.1(14) . .
C77B C9B La1B 103.6(14) . .
La2B C9B La1B 21.4(6) . .
C9B C10B C61B 118.7(17) . .
C9B C10B C6B 111.2(12) . .
C61B C10B C6B 119(2) . .
C9B C10B La2B 74.5(16) . .
C61B C10B La2B 78.9(19) . .
C6B C10B La2B 83.6(17) . .
C9B C10B La1B 77.3(14) . .
C61B C10B La1B 94.6(19) . .
C6B C10B La1B 64.6(13) . .
La2B C10B La1B 20.1(7) . .
C7B C11B C15B 121.6(16) . .
C7B C11B C12B 113.6(17) . .
C15B C11B C12B 107.3(12) . .
C7B C11B La1B 73.8(12) . .
C15B C11B La1B 79.2(12) . .
C12B C11B La1B 74.7(13) . .
C7B C11B La3B 84.9(15) . .
C15B C11B La3B 79.7(13) . .
C12B C11B La3B 61.7(14) . .
La1B C11B La3B 13.9(8) . .
C5B C12B C13B 116.4(15) . .
C5B C12B C11B 125.9(18) . .
C13B C12B C11B 107.6(11) . .
C5B C12B La3B 81.2(15) . .
C13B C12B La3B 71.7(15) . .
C11B C12B La3B 84.2(16) . .
C5B C12B La1B 85.6(15) . .
C13B C12B La1B 81.8(13) . .
C11B C12B La1B 70.6(12) . .
La3B C12B La1B 14.7(10) . .
C69B C13B C14B 121.2(16) . .
C69B C13B C12B 123.5(17) . .
C14B C13B C12B 107.5(12) . .
C69B C13B La3B 84.0(17) . .
C14B C13B La3B 86.6(16) . .
C12B C13B La3B 71.5(14) . .
C69B C13B La1B 95.6(15) . .
C14B C13B La1B 79.2(14) . .
C12B C13B La1B 65.8(12) . .
La3B C13B La1B 11.7(9) . .
C80B C14B C15B 124.5(17) . .
C80B C14B C13B 120.3(17) . .
C15B C14B C13B 108.2(12) . .
C80B C14B La3B 103.0(18) . .
C15B C14B La3B 78.0(16) . .
C13B C14B La3B 60.3(15) . .
C80B C14B La1B 105.8(18) . .
C15B C14B La1B 65.8(13) . .
C13B C14B La1B 70.2(13) . .
La3B C14B La1B 12.9(8) . .
C14B C15B C11B 109.1(12) . .
C14B C15B C79B 122.2(16) . .
C11B C15B C79B 120.5(15) . .
C14B C15B La1B 83.8(15) . .
C11B C15B La1B 67.6(12) . .
C79B C15B La1B 89.0(13) . .
C14B C15B La3B 71.3(16) . .
C11B C15B La3B 69.2(12) . .
C79B C15B La3B 99.3(15) . .
La1B C15B La3B 13.3(8) . .
C3B C16B C17B 113.0(17) . .
C3B C16B C20B 128.3(18) . .
C17B C16B C20B 109.6(12) . .
C63B C17B C16B 123.2(18) . .
C63B C17B C18B 119.2(16) . .
C16B C17B C18B 104.9(12) . .
C19B C18B C21B 116.4(16) . .
C19B C18B C17B 111.8(12) . .
C21B C18B C17B 122.9(17) . .
C18B C19B C30B 124.8(17) . .
C18B C19B C20B 106.6(12) . .
C30B C19B C20B 116.2(17) . .
C71B C20B C19B 121.3(18) . .
C71B C20B C16B 116.8(19) . .
C19B C20B C16B 106.8(12) . .
C18B C21B C22B 115.3(16) . .
C18B C21B C25B 121.9(17) . .
C22B C21B C25B 110.8(12) . .
C21B C22B C64B 127.6(17) . .
C21B C22B C23B 109.0(11) . .
C64B C22B C23B 111.5(16) . .
C65B C23B C22B 133(2) . .
C65B C23B C24B 111.8(17) . .
C22B C23B C24B 104.0(11) . .
C31B C24B C25B 110.1(17) . .
C31B C24B C23B 124.0(19) . .
C25B C24B C23B 109.3(11) . .
C26B C25B C21B 118.0(16) . .
C26B C25B C24B 127.8(17) . .
C21B C25B C24B 106.6(11) . .
C25B C26B C27B 115.8(17) . .
C25B C26B C30B 122.1(18) . .
C27B C26B C30B 106.8(12) . .
C35B C27B C26B 121.3(17) . .
C35B C27B C28B 115.9(18) . .
C26B C27B C28B 107.7(12) . .
C73B C28B C27B 122.1(19) . .
C73B C28B C29B 119.9(17) . .
C27B C28B C29B 107.5(12) . .
C30B C29B C72B 122.0(17) . .
C30B C29B C28B 108.6(12) . .
C72B C29B C28B 121.3(17) . .
C29B C30B C19B 124.2(18) . .
C29B C30B C26B 109.4(12) . .
C19B C30B C26B 115.4(16) . .
C24B C31B C35B 129(2) . .
C24B C31B C32B 119.2(18) . .
C35B C31B C32B 105.3(12) . .
C33B C32B C66B 122.2(18) . .
C33B C32B C31B 106.9(12) . .
C66B C32B C31B 120.3(17) . .
C36B C33B C32B 120.1(19) . .
C36B C33B C34B 118(2) . .
C32B C33B C34B 110.5(14) . .
C33B C34B C35B 106.4(13) . .
C33B C34B C74B 122.3(18) . .
C35B C34B C74B 119.4(18) . .
C27B C35B C34B 124.3(17) . .
C27B C35B C31B 116.4(17) . .
C34B C35B C31B 109.9(13) . .
C33B C36B C37B 119.7(19) . .
C33B C36B C40B 122(2) . .
C37B C36B C40B 109.9(13) . .
C67B C37B C36B 127.0(19) . .
C67B C37B C38B 118.1(17) . .
C36B C37B C38B 105.1(12) . .
C41B C38B C39B 123.0(17) . .
C41B C38B C37B 118.5(16) . .
C39B C38B C37B 109.8(12) . .
C38B C39B C50B 118.5(18) . .
C38B C39B C40B 107.3(13) . .
C50B C39B C40B 118(2) . .
C36B C40B C39B 106.6(13) . .
C36B C40B C75B 120(2) . .
C39B C40B C75B 123(2) . .
C38B C41B C45B 116.2(18) . .
C38B C41B C42B 118.2(17) . .
C45B C41B C42B 109.9(12) . .
C68B C42B C43B 123.4(17) . .
C68B C42B C41B 123.6(17) . .
C43B C42B C41B 103.7(11) . .
C44B C43B C77B 124.2(17) . .
C44B C43B C42B 110.4(12) . .
C77B C43B C42B 115.3(16) . .
C43B C44B C78B 121.7(17) . .
C43B C44B C45B 110.9(12) . .
C78B C44B C45B 116.8(17) . .
C46B C45B C41B 123.9(19) . .
C46B C45B C44B 124(2) . .
C41B C45B C44B 104.4(11) . .
C45B C46B C50B 120.7(19) . .
C45B C46B C47B 125.0(18) . .
C50B C46B C47B 103.8(11) . .
C48B C47B C79B 125.8(17) . .
C48B C47B C46B 109.6(12) . .
C79B C47B C46B 111.0(15) . .
C47B C48B C49B 110.1(12) . .
C47B C48B C80B 123.7(16) . .
C49B C48B C80B 118.2(15) . .
C50B C49B C76B 120.1(18) . .
C50B C49B C48B 106.3(12) . .
C76B C49B C48B 120.6(16) . .
C39B C50B C49B 122.1(18) . .
C39B C50B C46B 117.3(17) . .
C49B C50B C46B 109.9(12) . .
C61B C51B C52B 123.8(18) . .
C61B C51B C55B 119.3(17) . .
C52B C51B C55B 108.0(11) . .
C61B C51B La2B 54.4(14) . .
C52B C51B La2B 83.1(15) . .
C55B C51B La2B 109.7(15) . .
C77B C52B C51B 118.6(19) . .
C77B C52B C53B 124.4(18) . .
C51B C52B C53B 104.7(11) . .
C77B C52B La2B 63.8(16) . .
C51B C52B La2B 66.8(14) . .
C53B C52B La2B 109.6(16) . .
C54B C53B C52B 111.5(12) . .
C54B C53B C68B 127.4(16) . .
C52B C53B C68B 112.2(14) . .
C53B C54B C55B 109.4(12) . .
C53B C54B C65B 123.5(16) . .
C55B C54B C65B 119.9(16) . .
C64B C55B C54B 120.9(17) . .
C64B C55B C51B 122.8(18) . .
C54B C55B C51B 106.4(11) . .
C69B C56B C57B 121.5(17) . .
C69B C56B C60B 120.1(18) . .
C57B C56B C60B 109.1(11) . .
C72B C57B C56B 121.2(18) . .
C72B C57B C58B 125.0(19) . .
C56B C57B C58B 106.6(12) . .
C59B C58B C57B 109.3(13) . .
C59B C58B C73B 122.4(18) . .
C57B C58B C73B 116.5(19) . .
C58B C59B C76B 122.0(17) . .
C58B C59B C60B 108.6(12) . .
C76B C59B C60B 119.8(17) . .
C80B C60B C56B 124.7(17) . .
C80B C60B C59B 122.1(18) . .
C56B C60B C59B 106.3(12) . .
C51B C61B C10B 116.4(16) . .
C51B C61B C62B 119.1(16) . .
C10B C61B C62B 120.4(18) . .
C51B C61B La2B 94.1(16) . .
C10B C61B La2B 61.4(17) . .
C62B C61B La2B 94.4(16) . .
C2B C62B C61B 116.8(16) . .
C2B C62B C63B 115.2(14) . .
C61B C62B C63B 123.7(14) . .
C2B C62B La2B 87.1(14) . .
C61B C62B La2B 52.9(13) . .
C63B C62B La2B 111.3(14) . .
C17B C63B C64B 123.4(16) . .
C17B C63B C62B 119.1(16) . .
C64B C63B C62B 111.3(14) . .
C55B C64B C22B 121.7(16) . .
C55B C64B C63B 123.7(16) . .
C22B C64B C63B 110.6(15) . .
C23B C65B C66B 131(2) . .
C23B C65B C54B 110.8(16) . .
C66B C65B C54B 109.0(15) . .
C32B C66B C65B 111.7(16) . .
C32B C66B C67B 117.0(15) . .
C65B C66B C67B 126.6(14) . .
C37B C67B C68B 126.7(19) . .
C37B C67B C66B 112.3(15) . .
C68B C67B C66B 115.6(14) . .
C42B C68B C67B 114.8(18) . .
C42B C68B C53B 120.8(15) . .
C67B C68B C53B 117.5(15) . .
C56B C69B C13B 116.6(16) . .
C56B C69B C70B 119.1(16) . .
C13B C69B C70B 119.1(15) . .
C56B C69B La3B 104.1(16) . .
C13B C69B La3B 62.8(14) . .
C70B C69B La3B 81.6(15) . .
C4B C70B C71B 119.1(16) . .
C4B C70B C69B 115.1(15) . .
C71B C70B C69B 120.1(14) . .
C4B C70B La3B 70.2(13) . .
C71B C70B La3B 110.3(16) . .
C69B C70B La3B 66.7(13) . .
C20B C71B C70B 119.2(16) . .
C20B C71B C72B 121.1(16) . .
C70B C71B C72B 116.5(16) . .
C57B C72B C29B 116.8(17) . .
C57B C72B C71B 121.4(18) . .
C29B C72B C71B 114.0(16) . .
C28B C73B C74B 122.6(17) . .
C28B C73B C58B 117.9(16) . .
C74B C73B C58B 116.2(16) . .
C75B C74B C73B 121.6(16) . .
C75B C74B C34B 117.7(16) . .
C73B C74B C34B 115.1(17) . .
C40B C75B C74B 117.6(17) . .
C40B C75B C76B 117.3(17) . .
C74B C75B C76B 120.1(17) . .
C49B C76B C59B 117.6(15) . .
C49B C76B C75B 119.2(17) . .
C59B C76B C75B 117.5(16) . .
C52B C77B C43B 122.8(17) . .
C52B C77B C9B 120.0(18) . .
C43B C77B C9B 112.3(16) . .
C52B C77B La2B 89.5(18) . .
C43B C77B La2B 104.8(16) . .
C9B C77B La2B 53.4(12) . .
C79B C78B C44B 118.3(15) . .
C79B C78B C8B 118.7(17) . .
C44B C78B C8B 116.0(16) . .
C79B C78B La1B 78.4(14) . .
C44B C78B La1B 107.3(15) . .
C8B C78B La1B 60.1(13) . .
C79B C78B La2B 101.5(15) . .
C44B C78B La2B 94.1(14) . .
C8B C78B La2B 48.4(13) . .
La1B C78B La2B 23.3(4) . .
C78B C79B C47B 124.7(17) . .
C78B C79B C15B 116.8(16) . .
C47B C79B C15B 108.5(14) . .
C78B C79B La1B 74.6(13) . .
C47B C79B La1B 105.0(14) . .
C15B C79B La1B 59.8(11) . .
C60B C80B C14B 116.3(17) . .
C60B C80B C48B 120.4(16) . .
C14B C80B C48B 113.4(16) . .
C1DA C2DB C3DB 114.4(9) . .
C1DA C2DB Cl1B 123.5(7) . .
C3DB C2DB Cl1B 122.0(6) . .
C4DA C3DB C2DB 127.1(10) . .
C4DA C3DB H3DB 116.4 . .
C2DB C3DB H3DB 116.4 . .
C6DB C5DB C4DA 120(3) . .
C6DB C5DB H5DB 119.8 . .
C4DA C5DB H5DB 119.8 . .
C5DB C6DB C1DA 118(3) . .
C5DB C6DB H6DB 120.9 . .
C1DA C6DB H6DB 120.9 . .
C3AT C2AT C7AT 118.2(11) . .
C3AT C2AT C1AT 122.7(12) . .
C7AT C2AT C1AT 119.1(11) . .
C4AT C3AT C2AT 121.9(13) . .
C4AT C3AT H3AT 119.0 . .
C2AT C3AT H3AT 119.0 . .
C3AT C4AT C5AT 119.3(12) . .
C3AT C4AT H4AT 120.4 . .
C5AT C4AT H4AT 120.4 . .
C6AT C5AT C4AT 120.5(11) . .
C6AT C5AT H5AT 119.7 . .
C4AT C5AT H5AT 119.7 . .
C5AT C6AT C7AT 119.2(12) . .
C5AT C6AT H6AT 120.4 . .
C7AT C6AT H6AT 120.4 . .
C6AT C7AT C2AT 120.7(11) . .
C6AT C7AT H7AT 119.6 . .
C2AT C7AT H7AT 119.6 . .
C1BT C2BT C7BT 113(2) . .
C1BT C2BT C3BT 127(2) . .
C7BT C2BT C3BT 119.3(17) . .
C4BT C3BT C2BT 122.9(18) . .
C4BT C3BT H3BT 118.5 . .
C2BT C3BT H3BT 118.5 . .
C5BT C4BT C3BT 121.1(17) . .
C5BT C4BT H4BT 119.5 . .
C3BT C4BT H4BT 119.5 . .
C4BT C5BT C6BT 120.7(17) . .
C4BT C5BT H5BT 119.6 . .
C6BT C5BT H5BT 119.6 . .
C7BT C6BT C5BT 116.7(15) . .
C7BT C6BT H6BT 121.7 . .
C5BT C6BT H6BT 121.7 . .
C2BT C7BT C6BT 118.9(17) . .
C2BT C7BT H7BT 120.6 . .
C6BT C7BT H7BT 120.6 . .
C5CT C1CT C6CT 72(6) 3_667 3_667
C5CT C1CT C2CT 23(5) 3_667 .
C6CT C1CT C2CT 49.4(12) 3_667 .
C5CT C1CT C4CT 28(5) 3_667 3_667
C6CT C1CT C4CT 99.4(16) 3_667 3_667
C2CT C1CT C4CT 50.1(11) . 3_667
C5CT C1CT H1CT 108(3) 3_667 .
C6CT C1CT H1CT 92(2) 3_667 .
C2CT C1CT H1CT 109.50(14) . .
C4CT C1CT H1CT 111(2) 3_667 .
C5CT C1CT H2CT 89(5) 3_667 .
C6CT C1CT H2CT 155.1(16) 3_667 .
C2CT C1CT H2CT 109.51(14) . .
C4CT C1CT H2CT 61.8(14) 3_667 .
H1CT C1CT H2CT 109.44(17) . .
C5CT C1CT H8CT 128(4) 3_667 .
C6CT C1CT H8CT 73.0(19) 3_667 .
C2CT C1CT H8CT 109.50(14) . .
C4CT C1CT H8CT 139(2) 3_667 .
H1CT C1CT H8CT 109.44(16) . .
H2CT C1CT H8CT 109.44(17) . .
C5CT C2CT C6CT 69.9(16) 3_667 3_667
C5CT C2CT C4CT 63.1(15) 3_667 3_667
C6CT C2CT C4CT 133(2) 3_667 3_667
C5CT C2CT C7CT 115.5(17) 3_667 .
C6CT C2CT C7CT 174.5(18) 3_667 .
C4CT C2CT C7CT 52.4(13) 3_667 .
C5CT C2CT C3CT 124.8(16) 3_667 .
C6CT C2CT C3CT 54.9(14) 3_667 .
C4CT C2CT C3CT 172.0(17) 3_667 .
C7CT C2CT C3CT 119.7(16) . .
C5CT C2CT C7CT 132(2) 3_667 3_667
C6CT C2CT C7CT 62.0(14) 3_667 3_667
C4CT C2CT C7CT 165(2) 3_667 3_667
C7CT C2CT C7CT 112.6(16) . 3_667
C3CT C2CT C7CT 7.1(14) . 3_667
C5CT C2CT C3CT 120(2) 3_667 3_667
C6CT C2CT C3CT 170(2) 3_667 3_667
C4CT C2CT C3CT 56.9(12) 3_667 3_667
C7CT C2CT C3CT 4.7(14) . 3_667
C3CT C2CT C3CT 115.1(15) . 3_667
C7CT C2CT C3CT 108.0(19) 3_667 3_667
C5CT C2CT C1CT 6.7(14) 3_667 .
C6CT C2CT C1CT 63.4(15) 3_667 .
C4CT C2CT C1CT 69.6(14) 3_667 .
C7CT C2CT C1CT 122.0(15) . .
C3CT C2CT C1CT 118.3(14) . .
C7CT C2CT C1CT 125.3(17) 3_667 .
C3CT C2CT C1CT 126.6(17) 3_667 .
C5CT C2CT C2CT 174(2) 3_667 3_667
C6CT C2CT C2CT 116(2) 3_667 3_667
C4CT C2CT C2CT 111.2(17) 3_667 3_667
C7CT C2CT C2CT 58.8(13) . 3_667
C3CT C2CT C2CT 60.9(13) . 3_667
C7CT C2CT C2CT 53.8(13) 3_667 3_667
C3CT C2CT C2CT 54.2(12) 3_667 3_667
C1CT C2CT C2CT 178.6(13) . 3_667
C7CT C3CT C6CT 157(10) 3_667 3_667
C7CT C3CT C4CT 21(10) 3_667 .
C6CT C3CT C4CT 177.9(18) 3_667 .
C7CT C3CT C2CT 102(10) 3_667 .
C6CT C3CT C2CT 57.3(14) 3_667 .
C4CT C3CT C2CT 121.2(15) . .
C7CT C3CT C2CT 38(10) 3_667 3_667
C6CT C3CT C2CT 122(2) 3_667 3_667
C4CT C3CT C2CT 56.3(12) . 3_667
C2CT C3CT C2CT 64.9(15) . 3_667
C7CT C3CT H3CT 139(10) 3_667 .
C6CT C3CT H3CT 61.0(17) 3_667 .
C4CT C3CT H3CT 120.5(18) . .
C2CT C3CT H3CT 118.3(18) . .
C2CT C3CT H3CT 177(2) 3_667 .
C7CT C4CT C5CT 116.9(18) 3_667 .
C7CT C4CT C2CT 63.8(16) 3_667 3_667
C5CT C4CT C2CT 53.0(12) . 3_667
C7CT C4CT C3CT 3.2(17) 3_667 .
C5CT C4CT C3CT 119.8(15) . .
C2CT C4CT C3CT 66.7(14) 3_667 .
C7CT C4CT C1CT 124(2) 3_667 3_667
C5CT C4CT C1CT 7.3(14) . 3_667
C2CT C4CT C1CT 60.3(13) 3_667 3_667
C3CT C4CT C1CT 127.0(15) . 3_667
C7CT C4CT H4CT 122(2) 3_667 .
C5CT C4CT H4CT 121.0(18) . .
C2CT C4CT H4CT 174(2) 3_667 .
C3CT C4CT H4CT 119.2(17) . .
C1CT C4CT H4CT 114(2) 3_667 .
C1CT C5CT C2CT 151(6) 3_667 3_667
C1CT C5CT C4CT 145(6) 3_667 .
C2CT C5CT C4CT 63.9(14) 3_667 .
C1CT C5CT C6CT 94(6) 3_667 .
C2CT C5CT C6CT 56.9(14) 3_667 .
C4CT C5CT C6CT 120.8(15) . .
C1CT C5CT H5CT 23(5) 3_667 .
C2CT C5CT H5CT 173(2) 3_667 .
C4CT C5CT H5CT 122.8(18) . .
C6CT C5CT H5CT 116.5(17) . .
C3CT C6CT C2CT 67.8(16) 3_667 3_667
C3CT C6CT C7CT 3.0(16) 3_667 .
C2CT C6CT C7CT 65.2(15) 3_667 .
C3CT C6CT C5CT 121.0(17) 3_667 .
C2CT C6CT C5CT 53.2(13) 3_667 .
C7CT C6CT C5CT 118.3(14) . .
C3CT C6CT C1CT 135(2) 3_667 3_667
C2CT C6CT C1CT 67.3(14) 3_667 3_667
C7CT C6CT C1CT 132.4(15) . 3_667
C5CT C6CT C1CT 14.1(12) . 3_667
C3CT C6CT H6CT 119(2) 3_667 .
C2CT C6CT H6CT 173(2) 3_667 .
C7CT C6CT H6CT 121.6(18) . .
C5CT C6CT H6CT 120.1(18) . .
C1CT C6CT H6CT 106.0(19) 3_667 .
C3CT C7CT C4CT 155(10) 3_667 3_667
C3CT C7CT C2CT 138(10) 3_667 .
C4CT C7CT C2CT 63.8(15) 3_667 .
C3CT C7CT C6CT 20(10) 3_667 .
C4CT C7CT C6CT 176(2) 3_667 .
C2CT C7CT C6CT 120.2(16) . .
C3CT C7CT C2CT 71(10) 3_667 3_667
C4CT C7CT C2CT 131(2) 3_667 3_667
C2CT C7CT C2CT 67.4(16) . 3_667
C6CT C7CT C2CT 52.9(12) . 3_667
C3CT C7CT H7CT 100(10) 3_667 .
C4CT C7CT H7CT 57(3) 3_667 .
C2CT C7CT H7CT 121(3) . .
C6CT C7CT H7CT 119(3) . .
C2CT C7CT H7CT 172(3) 3_667 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1A C11A 2.453(12) .
La1A C7A 2.491(11) .
La1A C12A 2.503(12) .
La1A C6A 2.605(10) .
La1A C8A 2.607(12) .
La1A C15A 2.622(12) .
La1A C13A 2.751(11) .
La1A C5A 2.762(11) .
La1A C10A 2.829(11) .
La1A C14A 2.832(14) .
La1A C9A 2.897(11) .
La1A C78A 2.948(10) .
La2A C10A 2.028(12) .
La2A C9A 2.151(11) .
La2A C61A 2.340(13) .
La2A C6A 2.363(11) .
La2A C8A 2.399(12) .
La2A C7A 2.611(11) .
La2A C77A 2.634(12) .
La2A C51A 2.787(11) .
La2A C62A 2.849(11) .
La2A C52A 2.910(12) .
La2A C78A 3.003(11) .
La2A C2A 3.044(11) .
La3A C12A 2.44(2) .
La3A C13A 2.45(3) .
La3A C69A 2.62(4) .
La3A C5A 2.63(2) .
La3A C4A 2.71(3) .
La3A C14A 2.72(3) .
La3A C11A 2.72(3) .
La3A C70A 2.77(4) .
La3A C15A 2.83(3) .
La3A C7A 2.97(4) .
La3A C6A 3.00(3) .
La1B C11B 2.42(2) .
La1B C7B 2.44(2) .
La1B C12B 2.48(2) .
La1B C8B 2.54(3) .
La1B C15B 2.58(2) .
La1B C6B 2.58(2) .
La1B C13B 2.69(2) .
La1B C5B 2.76(2) .
La1B C14B 2.81(3) .
La1B C10B 2.84(3) .
La1B C9B 2.88(2) .
La1B C78B 2.93(2) .
La2B C10B 1.95(4) .
La2B C9B 2.08(3) .
La2B C61B 2.18(3) .
La2B C6B 2.30(3) .
La2B C8B 2.36(3) .
La2B C7B 2.57(3) .
La2B C77B 2.59(3) .
La2B C51B 2.68(3) .
La2B C62B 2.73(3) .
La2B C52B 2.89(3) .
La2B C2B 3.00(3) .
La2B C78B 3.06(3) .
La3B C12B 2.30(3) .
La3B C13B 2.31(4) .
La3B C5B 2.51(3) .
La3B C69B 2.58(4) .
La3B C11B 2.60(3) .
La3B C14B 2.65(3) .
La3B C4B 2.65(4) .
La3B C15B 2.74(3) .
La3B C70B 2.78(5) .
La3B C7B 2.85(4) .
La3B C6B 2.88(3) .
La3B C8B 3.14(5) .
C1A C2B 1.413(11) .
C1A C2A 1.413(11) .
C1A C1DA 1.556(8) .
C1A C6A 1.604(11) .
C1A C6B 1.604(11) .
C1A C5A 1.632(13) .
C1A C5B 1.632(13) .
C2A C62A 1.398(15) .
C2A C3A 1.412(15) .
C3A C16A 1.312(15) .
C3A C4A 1.498(17) .
C4A C70A 1.394(15) .
C4A C5A 1.423(14) .
C5A C12A 1.410(16) .
C6A C7A 1.426(13) .
C6A C10A 1.447(14) .
C7A C11A 1.422(16) .
C7A C8A 1.453(14) .
C8A C9A 1.371(14) .
C8A C78A 1.457(16) .
C9A C10A 1.416(14) .
C9A C77A 1.478(16) .
C10A C61A 1.420(13) .
C11A C15A 1.439(14) .
C11A C12A 1.464(15) .
C12A C13A 1.456(14) .
C13A C69A 1.419(17) .
C13A C14A 1.452(16) .
C14A C80A 1.418(16) .
C14A C15A 1.428(16) .
C15A C79A 1.544(18) .
C16A C17A 1.413(14) .
C16A C20A 1.447(15) .
C17A C63A 1.354(16) .
C17A C18A 1.442(14) .
C18A C19A 1.390(14) .
C18A C21A 1.398(16) .
C19A C30A 1.408(15) .
C19A C20A 1.446(15) .
C20A C71A 1.385(18) .
C21A C22A 1.413(14) .
C21A C25A 1.454(14) .
C22A C64A 1.439(15) .
C22A C23A 1.509(14) .
C23A C65A 1.277(17) .
C23A C24A 1.509(15) .
C24A C31A 1.344(15) .
C24A C25A 1.462(15) .
C25A C26A 1.363(16) .
C26A C27A 1.434(13) .
C26A C30A 1.442(15) .
C27A C35A 1.386(15) .
C27A C28A 1.435(15) .
C28A C73A 1.380(15) .
C28A C29A 1.438(13) .
C29A C30A 1.378(15) .
C29A C72A 1.437(17) .
C31A C35A 1.425(15) .
C31A C32A 1.475(15) .
C32A C33A 1.398(15) .
C32A C66A 1.424(15) .
C33A C36A 1.380(13) .
C33A C34A 1.401(15) .
C34A C35A 1.420(13) .
C34A C74A 1.458(15) .
C36A C37A 1.413(14) .
C36A C40A 1.420(14) .
C37A C67A 1.351(15) .
C37A C38A 1.440(14) .
C38A C41A 1.359(15) .
C38A C39A 1.405(16) .
C39A C50A 1.408(16) .
C39A C40A 1.429(14) .
C40A C75A 1.435(16) .
C41A C45A 1.461(15) .
C41A C42A 1.480(15) .
C42A C68A 1.327(16) .
C42A C43A 1.476(14) .
C43A C44A 1.370(15) .
C43A C77A 1.445(16) .
C44A C78A 1.448(17) .
C44A C45A 1.466(15) .
C45A C46A 1.247(17) .
C46A C50A 1.482(14) .
C46A C47A 1.493(15) .
C47A C48A 1.373(15) .
C47A C79A 1.485(17) .
C48A C49A 1.468(14) .
C48A C80A 1.474(18) .
C49A C50A 1.423(15) .
C49A C76A 1.441(17) .
C51A C61A 1.402(15) .
C51A C52A 1.459(14) .
C51A C55A 1.485(14) .
C52A C77A 1.299(17) .
C52A C53A 1.494(12) .
C53A C54A 1.348(14) .
C53A C68A 1.538(14) .
C54A C55A 1.465(14) .
C54A C65A 1.530(16) .
C55A C64A 1.358(17) .
C56A C69A 1.393(15) .
C56A C57A 1.426(13) .
C56A C60A 1.432(15) .
C57A C72A 1.331(17) .
C57A C58A 1.444(11) .
C58A C59A 1.385(17) .
C58A C73A 1.474(16) .
C59A C76A 1.453(16) .
C59A C60A 1.456(14) .
C60A C80A 1.359(18) .
C61A C62A 1.477(16) .
C62A C63A 1.529(15) .
C63A C64A 1.524(17) .
C65A C66A 1.526(16) .
C66A C67A 1.624(19) .
C67A C68A 1.381(14) .
C69A C70A 1.477(15) .
C70A C71A 1.420(17) .
C71A C72A 1.526(16) .
C73A C74A 1.458(14) .
C74A C75A 1.447(18) .
C75A C76A 1.471(16) .
C78A C79A 1.383(18) .
C1DA C2DA 1.369(9) .
C1DA C2DB 1.369(9) .
C1DA C6DB 1.416(10) .
C1DA C6DA 1.416(10) .
C2DA C3DA 1.385(9) .
C2DA Cl1A 1.729(7) .
C3DA C4DA 1.351(10) .
C3DA H3DA 0.9500 .
C4DA C3DB 1.351(10) .
C4DA C5DB 1.396(10) .
C4DA C5DA 1.396(10) .
C4DA Cl2A 1.750(6) .
C5DA C6DA 1.395(9) .
C5DA H5DA 0.9500 .
C6DA H6DA 0.9500 .
C2B C62B 1.398(15) .
C2B C3B 1.412(16) .
C3B C16B 1.312(15) .
C3B C4B 1.498(17) .
C4B C70B 1.394(15) .
C4B C5B 1.423(14) .
C5B C12B 1.410(16) .
C6B C7B 1.426(13) .
C6B C10B 1.447(14) .
C7B C11B 1.423(16) .
C7B C8B 1.453(14) .
C8B C9B 1.371(14) .
C8B C78B 1.457(16) .
C9B C10B 1.416(14) .
C9B C77B 1.478(16) .
C10B C61B 1.420(13) .
C11B C15B 1.439(14) .
C11B C12B 1.465(15) .
C12B C13B 1.456(14) .
C13B C69B 1.419(17) .
C13B C14B 1.452(16) .
C14B C80B 1.418(16) .
C14B C15B 1.428(16) .
C15B C79B 1.544(18) .
C16B C17B 1.413(14) .
C16B C20B 1.447(15) .
C17B C63B 1.354(16) .
C17B C18B 1.442(14) .
C18B C19B 1.390(14) .
C18B C21B 1.398(16) .
C19B C30B 1.408(15) .
C19B C20B 1.446(15) .
C20B C71B 1.385(19) .
C21B C22B 1.412(14) .
C21B C25B 1.454(14) .
C22B C64B 1.439(15) .
C22B C23B 1.509(14) .
C23B C65B 1.277(17) .
C23B C24B 1.509(15) .
C24B C31B 1.343(15) .
C24B C25B 1.462(15) .
C25B C26B 1.363(16) .
C26B C27B 1.434(13) .
C26B C30B 1.442(15) .
C27B C35B 1.386(15) .
C27B C28B 1.435(15) .
C28B C73B 1.380(15) .
C28B C29B 1.438(13) .
C29B C30B 1.378(15) .
C29B C72B 1.437(17) .
C31B C35B 1.425(15) .
C31B C32B 1.475(15) .
C32B C33B 1.398(15) .
C32B C66B 1.424(15) .
C33B C36B 1.380(13) .
C33B C34B 1.401(15) .
C34B C35B 1.420(13) .
C34B C74B 1.458(15) .
C36B C37B 1.413(14) .
C36B C40B 1.420(14) .
C37B C67B 1.351(15) .
C37B C38B 1.440(14) .
C38B C41B 1.358(15) .
C38B C39B 1.405(16) .
C39B C50B 1.408(16) .
C39B C40B 1.429(14) .
C40B C75B 1.435(16) .
C41B C45B 1.462(15) .
C41B C42B 1.480(15) .
C42B C68B 1.327(16) .
C42B C43B 1.476(14) .
C43B C44B 1.370(15) .
C43B C77B 1.445(16) .
C44B C78B 1.448(17) .
C44B C45B 1.466(15) .
C45B C46B 1.247(17) .
C46B C50B 1.483(14) .
C46B C47B 1.493(15) .
C47B C48B 1.373(15) .
C47B C79B 1.485(17) .
C48B C49B 1.468(14) .
C48B C80B 1.474(18) .
C49B C50B 1.423(15) .
C49B C76B 1.441(17) .
C51B C61B 1.402(15) .
C51B C52B 1.459(14) .
C51B C55B 1.485(14) .
C52B C77B 1.299(17) .
C52B C53B 1.494(12) .
C53B C54B 1.348(14) .
C53B C68B 1.538(14) .
C54B C55B 1.465(14) .
C54B C65B 1.530(16) .
C55B C64B 1.358(17) .
C56B C69B 1.393(15) .
C56B C57B 1.426(13) .
C56B C60B 1.432(15) .
C57B C72B 1.331(17) .
C57B C58B 1.444(11) .
C58B C59B 1.385(17) .
C58B C73B 1.474(16) .
C59B C76B 1.453(16) .
C59B C60B 1.456(14) .
C60B C80B 1.359(18) .
C61B C62B 1.477(16) .
C62B C63B 1.529(15) .
C63B C64B 1.524(17) .
C65B C66B 1.526(16) .
C66B C67B 1.624(19) .
C67B C68B 1.381(14) .
C69B C70B 1.477(15) .
C70B C71B 1.420(17) .
C71B C72B 1.526(16) .
C73B C74B 1.458(14) .
C74B C75B 1.446(18) .
C75B C76B 1.471(16) .
C78B C79B 1.383(18) .
C2DB C3DB 1.385(9) .
C2DB Cl1B 1.729(7) .
C3DB H3DB 0.9500 .
C5DB C6DB 1.395(9) .
C5DB H5DB 0.9500 .
C6DB H6DB 0.9500 .
C1AT C2AT 1.473(19) .
C1AT H1A1 0.9800 .
C1AT H1A2 0.9800 .
C1AT H1A3 0.9800 .
C2AT C3AT 1.391(17) .
C2AT C7AT 1.405(18) .
C3AT C4AT 1.344(17) .
C3AT H3AT 0.9500 .
C4AT C5AT 1.434(17) .
C4AT H4AT 0.9500 .
C5AT C6AT 1.355(16) .
C5AT H5AT 0.9500 .
C6AT C7AT 1.405(17) .
C6AT H6AT 0.9500 .
C7AT H7AT 0.9500 .
C1BT C2BT 1.34(4) .
C1BT H1B1 0.9800 .
C1BT H1B2 0.9800 .
C1BT H1B3 0.9800 .
C2BT C7BT 1.37(3) .
C2BT C3BT 1.37(3) .
C3BT C4BT 1.32(3) .
C3BT H3BT 0.9500 .
C4BT C5BT 1.30(3) .
C4BT H4BT 0.9500 .
C5BT C6BT 1.46(3) .
C5BT H5BT 0.9500 .
C6BT C7BT 1.42(3) .
C6BT H6BT 0.9500 .
C7BT H7BT 0.9500 .
C1CT C5CT 0.36(3) 3_667
C1CT C6CT 1.47(3) 3_667
C1CT C2CT 1.52(3) .
C1CT C4CT 1.64(3) 3_667
C1CT H1CT 0.9800(11) .
C1CT H2CT 0.9800(11) .
C1CT H8CT 0.9800(11) .
C2CT C5CT 1.20(3) 3_667
C2CT C6CT 1.25(2) 3_667
C2CT C4CT 1.34(2) 3_667
C2CT C7CT 1.34(2) .
C2CT C3CT 1.38(2) .
C2CT C7CT 1.42(3) 3_667
C2CT C3CT 1.48(3) 3_667
C2CT C2CT 1.54(4) 3_667
C3CT C7CT 0.18(4) 3_667
C3CT C6CT 1.22(3) 3_667
C3CT C4CT 1.35(2) .
C3CT C2CT 1.48(3) 3_667
C3CT H3CT 0.9500(11) .
C4CT C7CT 1.19(3) 3_667
C4CT C5CT 1.33(2) .
C4CT C2CT 1.34(2) 3_667
C4CT C1CT 1.64(3) 3_667
C4CT H4CT 0.9500(11) .
C5CT C1CT 0.36(3) 3_667
C5CT C2CT 1.20(3) 3_667
C5CT C6CT 1.40(2) .
C5CT H5CT 0.9500(11) .
C6CT C3CT 1.22(3) 3_667
C6CT C2CT 1.25(2) 3_667
C6CT C7CT 1.39(2) .
C6CT C1CT 1.47(3) 3_667
C6CT H6CT 0.9500(11) .
C7CT C3CT 0.18(4) 3_667
C7CT C4CT 1.19(3) 3_667
C7CT C2CT 1.42(3) 3_667
C7CT H7CT 0.9500(11) .
