#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:56:12 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518931.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_4518931
loop_
_publ_author_name
'Long, Zi-Hao'
'Luo, Dong'
'Wu, Kun'
'Chen, Zi-Ye'
'Wu, Ming-Min'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Superoxide Ion and Singlet Oxygen Photogenerated by
 Metalloporphyrin-Based Metal-Organic Frameworks for Highly Efficient and
 Selective Photooxidation of a Sulfur Mustard Simulant.
;
_journal_issue                   31
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              37102
_journal_page_last               37110
_journal_paper_doi               10.1021/acsami.1c08840
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C78 H52 La2 N8 O14'
_chemical_formula_weight         1603.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.4640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5757(3)
_cell_length_b                   24.2503(2)
_cell_length_c                   31.8735(4)
_cell_measurement_reflns_used    19372
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7360
_cell_measurement_theta_min      2.8380
_cell_volume                     16283.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            41530
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.997
_diffrn_reflns_theta_min         2.778
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.513
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.66649
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       rod
_exptl_crystal_F_000             6416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.052
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         15939
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1408P)²+37.9514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12888
_reflns_number_total             15939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c08840_si_002.cif
_cod_data_source_block           TCPPLa
_cod_depositor_comments
'Adding full bibliography for 4518928--4518931.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518931
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.920
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La00 La 0.41504(2) 0.73037(2) 0.20206(2) 0.04073(12) Uani 1 1 d . . . . .
O003 O 0.1680(2) 0.70301(17) 0.83207(13) 0.0488(10) Uani 1 1 d . . . . .
O005 O 0.3886(2) 0.29273(18) 0.62427(14) 0.0566(11) Uani 1 1 d . . . . .
O007 O 0.4731(2) 0.72657(17) 0.29696(15) 0.0555(11) Uani 1 1 d . . . . .
O008 O 0.3714(2) 0.7202(2) 0.26836(15) 0.0615(12) Uani 1 1 d . . . . .
N00A N 0.3332(3) 0.7476(2) 0.61835(17) 0.0484(12) Uani 1 1 d . . . . .
N00B N 0.3267(3) 0.6303(2) 0.61444(16) 0.0514(12) Uani 1 1 d . . . . .
H00B H 0.336133 0.656176 0.598441 0.062 Uiso 1 1 calc R U . . .
N00C N 0.3394(3) 0.75105(19) 0.52874(17) 0.0485(12) Uani 1 1 d . . . . .
H00C H 0.341180 0.725507 0.547679 0.058 Uiso 1 1 calc R U . . .
N00F N 0.3537(3) 0.63343(19) 0.52880(17) 0.0551(14) Uani 1 1 d . . . . .
O00I O 0.2640(3) 0.6906(3) 0.87158(15) 0.0772(16) Uani 1 1 d . . . . .
O00J O 0.2989(3) 0.28778(19) 0.5765(2) 0.0805(17) Uani 1 1 d . . . . .
C00N C 0.3111(3) 0.6870(2) 0.6755(2) 0.0476(13) Uani 1 1 d . . . . .
C00O C 0.3486(3) 0.3753(2) 0.5869(2) 0.0501(14) Uani 1 1 d . . . . .
C00P C 0.4026(3) 0.7096(2) 0.34413(19) 0.0454(13) Uani 1 1 d . . . . .
C00T C 0.3346(3) 0.8311(2) 0.5749(2) 0.0520(15) Uani 1 1 d . . . . .
C00U C 0.3664(4) 0.6438(2) 0.4892(2) 0.0588(17) Uani 1 1 d . . . . .
C00W C 0.3277(3) 0.7371(2) 0.6599(2) 0.0507(14) Uani 1 1 d . . . . .
C00Y C 0.3494(4) 0.4889(2) 0.5733(2) 0.0590(18) Uani 1 1 d . . . . .
C00Z C 0.3404(3) 0.7100(3) 0.3483(2) 0.0576(16) Uani 1 1 d . . . . .
H00Z H 0.307676 0.713650 0.324150 0.069 Uiso 1 1 calc R U . . .
C010 C 0.3604(3) 0.6948(2) 0.4689(2) 0.0503(14) Uani 1 1 d . . . . .
C012 C 0.2507(3) 0.6878(2) 0.79540(19) 0.0486(14) Uani 1 1 d . . . . .
C014 C 0.3096(3) 0.6370(2) 0.6530(2) 0.0501(14) Uani 1 1 d . . . . .
C017 C 0.3261(4) 0.5751(2) 0.6060(2) 0.0538(15) Uani 1 1 d . . . . .
C01A C 0.2269(4) 0.6938(3) 0.8355(2) 0.0561(11) Uani 1 1 d . . . . .
C01B C 0.2946(4) 0.5834(3) 0.6680(2) 0.0587(17) Uani 1 1 d . . . . .
H01B H 0.279918 0.576355 0.692825 0.070 Uiso 1 1 calc R U . . .
C01C C 0.3054(4) 0.5463(3) 0.6401(2) 0.0628(18) Uani 1 1 d . . . . .
H01C H 0.300581 0.508382 0.642170 0.075 Uiso 1 1 calc R U . . .
C01D C 0.3753(3) 0.6979(2) 0.4251(2) 0.0489(14) Uani 1 1 d . . . . .
C01E C 0.4163(3) 0.7194(2) 0.2999(2) 0.0481(14) Uani 1 1 d . . . . .
C01F C 0.2081(3) 0.6765(3) 0.7563(2) 0.0513(14) Uani 1 1 d . . . . .
H01F H 0.165532 0.669858 0.755859 0.062 Uiso 1 1 calc R U . . .
C01H C 0.4509(3) 0.7022(3) 0.3797(2) 0.0560(15) Uani 1 1 d . . . . .
H01H H 0.492793 0.700925 0.376733 0.067 Uiso 1 1 calc R U . . .
C01I C 0.2998(4) 0.3997(3) 0.5574(2) 0.072(2) Uani 1 1 d . . . . .
H01I H 0.267033 0.378046 0.542101 0.086 Uiso 1 1 calc R U . . .
C01K C 0.2994(5) 0.4561(3) 0.5506(3) 0.078(2) Uani 1 1 d . . . . .
H01K H 0.266194 0.472254 0.530976 0.094 Uiso 1 1 calc R U . . .
C01L C 0.3585(4) 0.5774(2) 0.5359(2) 0.064(2) Uani 1 1 d . . . . .
C01M C 0.3777(5) 0.5530(3) 0.4999(2) 0.083(3) Uani 1 1 d . . . . .
H01M H 0.385572 0.515741 0.496691 0.100 Uiso 1 1 calc R U . . .
C01O C 0.3314(3) 0.8060(2) 0.5349(2) 0.0531(15) Uani 1 1 d . . . . .
C01P C 0.2924(3) 0.6854(2) 0.7178(2) 0.0500(14) Uani 1 1 d . . . . .
C01Q C 0.3443(3) 0.7438(2) 0.4867(2) 0.0499(14) Uani 1 1 d . . . . .
C01S C 0.3143(4) 0.6950(3) 0.7950(2) 0.0625(18) Uani 1 1 d . . . . .
H01S H 0.343732 0.700379 0.820612 0.075 Uiso 1 1 calc R U . . .
C01T C 0.2296(3) 0.6753(3) 0.7188(2) 0.0534(15) Uani 1 1 d . . . . .
H01T H 0.201035 0.667362 0.693179 0.064 Uiso 1 1 calc R U . . .
C01U C 0.3972(4) 0.4069(3) 0.6088(2) 0.0600(17) Uani 1 1 d . . . . .
H01U H 0.430049 0.390363 0.628494 0.072 Uiso 1 1 calc R U . . .
C01W C 0.3391(3) 0.8034(2) 0.6142(2) 0.0509(14) Uani 1 1 d . . . . .
C01Y C 0.3267(3) 0.7048(3) 0.3891(2) 0.0618(18) Uani 1 1 d . . . . .
H01Y H 0.284769 0.705893 0.392119 0.074 Uiso 1 1 calc R U . . .
C01Z C 0.3459(4) 0.5495(3) 0.5708(2) 0.0607(18) Uani 1 1 d . . . . .
C020 C 0.3825(5) 0.5925(3) 0.4716(2) 0.076(2) Uani 1 1 d . . . . .
H020 H 0.394151 0.587738 0.445418 0.091 Uiso 1 1 calc R U . . .
C022 C 0.3352(4) 0.7886(3) 0.6828(2) 0.0667(19) Uani 1 1 d . . . . .
H022 H 0.335007 0.793348 0.711702 0.080 Uiso 1 1 calc R U . . .
C024 C 0.4370(4) 0.6968(3) 0.4200(2) 0.0585(16) Uani 1 1 d . . . . .
H024 H 0.469954 0.692407 0.443980 0.070 Uiso 1 1 calc R U . . .
C025 C 0.3277(5) 0.8344(3) 0.4952(3) 0.075(2) Uani 1 1 d . . . . .
H025 H 0.321079 0.872020 0.490609 0.090 Uiso 1 1 calc R U . . .
C026 C 0.3446(3) 0.3153(2) 0.5967(2) 0.0517(15) Uani 1 1 d . . . . .
C027 C 0.3344(3) 0.6941(3) 0.7559(2) 0.0612(17) Uani 1 1 d . . . . .
H027 H 0.377078 0.699533 0.755980 0.073 Uiso 1 1 calc R U . . .
C028 C 0.3984(4) 0.4634(3) 0.6022(3) 0.0651(18) Uani 1 1 d . . . . .
H028 H 0.432223 0.484225 0.617140 0.078 Uiso 1 1 calc R U . . .
C02B C 0.3355(4) 0.7968(3) 0.4658(2) 0.070(2) Uani 1 1 d . . . . .
H02B H 0.335246 0.803796 0.437041 0.084 Uiso 1 1 calc R U . . .
C02C C 0.3424(4) 0.8279(3) 0.6555(2) 0.0641(18) Uani 1 1 d . . . . .
H02C H 0.348613 0.865125 0.662010 0.077 Uiso 1 1 calc R U . . .
C49 C 0.3798(8) 0.9231(5) 0.5620(7) 0.076(6) Uani 0.524(13) 1 d . . P A 1
H49 H 0.412263 0.905137 0.552443 0.091 Uiso 0.524(13) 1 calc R U P A 1
C48 C 0.3818(8) 0.9793(6) 0.5640(6) 0.077(5) Uani 0.524(13) 1 d . . P A 1
H48 H 0.412775 0.999247 0.554324 0.092 Uiso 0.524(13) 1 calc R U P A 1
C7AA C 0.2918(8) 0.9760(6) 0.5969(7) 0.078(6) Uani 0.524(13) 1 d . . P A 1
H7AA H 0.262186 0.992533 0.610170 0.094 Uiso 0.524(13) 1 calc R U P A 1
C6AA C 0.2902(8) 0.9198(5) 0.5937(7) 0.074(5) Uani 0.524(13) 1 d . . P A 1
H6AA H 0.260841 0.899462 0.604812 0.089 Uiso 0.524(13) 1 calc R U P A 1
C00L C 0.3353(9) 0.8924(8) 0.5726(9) 0.065(8) Uani 0.524(13) 1 d . . P A 1
La1 La 0.33332(2) 1.18888(2) 0.58683(2) 0.04746(13) Uani 1 1 d . . . . .
O4 O 0.4486(2) -0.17870(17) 0.23380(15) 0.0529(10) Uani 1 1 d . . . . .
O5 O 0.4533(2) 0.63634(16) 0.22598(15) 0.0555(11) Uani 1 1 d . . . . .
N0AA N 0.5093(3) 0.16758(19) 0.20720(17) 0.0498(12) Uani 1 1 d . . . . .
H0AA H 0.504029 0.192138 0.225579 0.060 Uiso 0.5 1 calc R U P . .
C7 C 0.500000 0.3722(3) 0.250000 0.0442(18) Uani 1 2 d S T P . .
N8 N 0.5032(2) 0.29008(19) 0.20559(16) 0.0439(11) Uani 1 1 d . . . . .
H8 H 0.498828 0.265454 0.224159 0.053 Uiso 0.5 1 calc R U P . .
C9 C 0.500000 0.4347(3) 0.250000 0.0448(18) Uani 1 2 d S T P . .
C10 C 0.500000 -0.1547(3) 0.250000 0.0470(19) Uani 1 2 d S T P . .
C11 C 0.500000 0.6126(4) 0.250000 0.052(2) Uani 1 2 d S T P . .
C12 C 0.500000 -0.0939(3) 0.250000 0.052(2) Uani 1 2 d S T P . .
C13 C 0.5016(3) 0.3452(2) 0.2112(2) 0.0462(13) Uani 1 1 d . . . . .
C15 C 0.500000 0.5501(3) 0.250000 0.0456(18) Uani 1 2 d S T P . .
C16 C 0.500000 0.0844(3) 0.250000 0.052(2) Uani 1 2 d S T P . .
C19 C 0.5128(3) 0.2802(2) 0.1651(2) 0.0472(13) Uani 1 1 d . . . . .
C20 C 0.5080(4) 0.3719(3) 0.1718(2) 0.0585(17) Uani 1 1 d . . . . .
H20 H 0.506739 0.409647 0.166567 0.070 Uiso 1 1 calc R U . . .
C21 C 0.4521(3) 0.5210(3) 0.2240(2) 0.0570(16) Uani 1 1 d . . . . .
H21 H 0.419443 0.540120 0.206118 0.068 Uiso 1 1 calc R U . . .
C22 C 0.5229(3) 0.2288(2) 0.1475(2) 0.0487(14) Uani 1 1 d . . . . .
C23 C 0.5088(3) 0.1118(2) 0.2130(2) 0.0551(16) Uani 1 1 d . . . . .
C24 C 0.5197(3) 0.1776(3) 0.1668(2) 0.0544(16) Uani 1 1 d . . . . .
C25 C 0.5858(4) 0.2165(3) 0.0286(2) 0.066(2) Uani 1 1 d . . . . .
C26 C 0.4459(4) -0.0629(3) 0.2306(3) 0.069(2) Uani 1 1 d . . . . .
H26 H 0.408973 -0.081421 0.217630 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5436(4) 0.2276(2) 0.1055(2) 0.0523(15) Uani 1 1 d . . . . .
C28 C 0.5162(4) 0.3322(3) 0.1442(2) 0.0569(16) Uani 1 1 d . . . . .
H28 H 0.522913 0.337439 0.116649 0.068 Uiso 1 1 calc R U . . .
C29 C 0.4513(3) 0.4644(2) 0.2238(2) 0.0543(15) Uani 1 1 d . . . . .
H29 H 0.417962 0.445746 0.206037 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4460(4) -0.0063(3) 0.2303(3) 0.073(2) Uani 1 1 d . . . . .
C32 C 0.5269(5) 0.1259(3) 0.1472(3) 0.081(3) Uani 1 1 d . . . . .
H32 H 0.534105 0.120625 0.119720 0.098 Uiso 1 1 calc R U . . .
C33 C 0.5213(5) 0.0853(3) 0.1761(3) 0.081(3) Uani 1 1 d . . . . .
H33 H 0.524974 0.047552 0.172228 0.098 Uiso 1 1 calc R U . . .
C34 C 0.6090(5) 0.2083(3) -0.0116(3) 0.073(2) Uani 1 1 d . . . . .
C35 C 0.5220(5) 0.2273(4) 0.0285(3) 0.077(2) Uani 1 1 d . . . . .
H35 H 0.492967 0.231276 0.002518 0.092 Uiso 1 1 calc R U . . .
C37 C 0.5016(5) 0.2320(4) 0.0664(3) 0.078(2) Uani 1 1 d . . . . .
H37 H 0.458819 0.238297 0.065588 0.094 Uiso 1 1 calc R U . . .
C38 C 0.6291(5) 0.2122(4) 0.0680(2) 0.078(2) Uani 1 1 d . . . . .
H38 H 0.671843 0.205749 0.069077 0.094 Uiso 1 1 calc R U . . .
C40 C 0.6069(4) 0.2179(4) 0.1058(3) 0.074(2) Uani 1 1 d . . . . .
H40 H 0.635627 0.215003 0.132019 0.089 Uiso 1 1 calc R U . . .
O8 O 0.5858(4) 0.2281(4) -0.0439(2) 0.134(4) Uani 1 1 d . . . . .
O28 O 0.6724(5) 0.1984(5) -0.0067(3) 0.092(3) Uani 0.65 1 d . . P B 1
O0AA O 0.3139(3) 0.6736(2) 0.18567(17) 0.0714(14) Uani 1 1 d . . . . .
O1AA O 0.4481(3) 1.1863(3) 0.6364(2) 0.102(2) Uani 1 1 d D . . . .
N6 N 0.2289(6) 0.6261(5) 0.1957(4) 0.1278(17) Uani 1 1 d . . . . .
C8 C 0.2736(5) 0.6640(4) 0.2064(4) 0.096(3) Uani 1 1 d . . . . .
H8A H 0.274380 0.684570 0.231097 0.115 Uiso 1 1 calc R U . . .
C0AA C 0.2225(9) 0.5982(7) 0.1559(6) 0.194(9) Uani 1 1 d . . . . .
H0AB H 0.186214 0.612207 0.135863 0.291 Uiso 1 1 calc R U . . .
H0AC H 0.217093 0.559443 0.160147 0.291 Uiso 1 1 calc R U . . .
H0AD H 0.259971 0.603995 0.144802 0.291 Uiso 1 1 calc R U . . .
C1AA C 0.1814(7) 0.6204(7) 0.2220(5) 0.160(6) Uani 1 1 d . . . . .
H1AA H 0.142745 0.638175 0.207856 0.241 Uiso 1 1 calc R U . . .
H1AB H 0.196900 0.637150 0.249491 0.241 Uiso 1 1 calc R U . . .
H1AC H 0.173314 0.581942 0.225754 0.241 Uiso 1 1 calc R U . . .
N1 N 0.5290(4) 1.1277(3) 0.6314(3) 0.1278(17) Uani 1 1 d D . . . .
C2AA C 0.4916(5) 1.1545(5) 0.6499(4) 0.1278(17) Uani 1 1 d D . . . .
H2AA H 0.498897 1.148573 0.679366 0.153 Uiso 1 1 calc R U . . .
C4AA C 0.5684(5) 1.0797(4) 0.6515(4) 0.1278(17) Uani 1 1 d D . . . .
H4AA H 0.577620 1.083514 0.682175 0.192 Uiso 1 1 calc R U . . .
H4AB H 0.607439 1.078855 0.641608 0.192 Uiso 1 1 calc R U . . .
H4AC H 0.545496 1.046040 0.643491 0.192 Uiso 1 1 calc R U . . .
C6AB C 0.2773(4) 0.9231(3) 0.5589(4) 0.058(4) Uani 0.476(13) 1 d G . P A 2
H6AB H 0.241495 0.904510 0.544204 0.070 Uiso 0.476(13) 1 calc R U P A 2
C00M C 0.3311(5) 0.8938(2) 0.5786(4) 0.045(8) Uani 0.476(13) 1 d G . P A 2
C49A C 0.3846(4) 0.9216(3) 0.6005(5) 0.065(5) Uani 0.476(13) 1 d G . P A 2
H49A H 0.420608 0.901964 0.613671 0.078 Uiso 0.476(13) 1 calc R U P A 2
C48A C 0.3845(3) 0.9789(3) 0.6028(3) 0.088(7) Uani 0.476(13) 1 d G . P A 2
H48A H 0.420292 0.997499 0.617451 0.106 Uiso 0.476(13) 1 calc R U P A 2
C5 C 0.3307(3) 1.0082(2) 0.5831(2) 0.0561(11) Uani 1 1 d G . . . .
C7AB C 0.2771(3) 0.9804(3) 0.5612(3) 0.061(4) Uani 0.476(13) 1 d G . P A 2
H7AB H 0.241178 1.000048 0.547985 0.073 Uiso 0.476(13) 1 calc R U P A 2
C1 C 0.3330(8) 1.0705(6) 0.5867(5) 0.1278(17) Uani 1 1 d . . . . .
O2 O 0.2828(5) 1.0977(3) 0.5631(4) 0.066(3) Uani 0.47 1 d . . P C 2
O3 O 0.3090(8) 1.0906(4) 0.6134(4) 0.089(4) Uani 0.53 1 d . . P C 1
O2AA O 0.3711(7) 1.0960(4) 0.5655(5) 0.096(4) Uani 0.53 1 d . . P C 1
O7 O 0.3675(10) 1.0949(4) 0.6131(5) 0.111(7) Uani 0.47 1 d . . P C 2
C3AA C 0.5632(6) 1.1518(4) 0.5995(3) 0.1278(17) Uani 1 1 d D . . . .
H3AA H 0.573236 1.189719 0.606537 0.192 Uiso 1 1 calc R U . . .
H3AB H 0.536641 1.149572 0.571174 0.192 Uiso 1 1 calc R U . . .
H3AC H 0.601717 1.131603 0.600227 0.192 Uiso 1 1 calc R U . . .
O3AA O 0.6274(10) 0.1600(5) -0.0170(5) 0.084(6) Uani 0.35 1 d . . P B 2
C2 C 0.500000 0.0231(3) 0.250000 0.059(2) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
O007 La00 O4 79.87(15) 2_655 1_565 ?
O007 La00 O003 131.07(14) 2_655 7_566 ?
O4 La00 O003 73.65(15) 1_565 7_566 ?
O007 La00 O005 91.04(16) 2_655 6_565 ?
O4 La00 O005 126.46(15) 1_565 6_565 ?
O003 La00 O005 73.80(15) 7_566 6_565 ?
O007 La00 O5 72.29(15) 2_655 . ?
O4 La00 O5 130.12(15) 1_565 . ?
O003 La00 O5 153.01(16) 7_566 . ?
O005 La00 O5 95.09(15) 6_565 . ?
O007 La00 O008 122.89(16) 2_655 . ?
O4 La00 O008 82.70(16) 1_565 . ?
O003 La00 O008 93.85(15) 7_566 . ?
O005 La00 O008 140.57(16) 6_565 . ?
O5 La00 O008 79.10(16) . . ?
O007 La00 O0AA 142.83(17) 2_655 . ?
O4 La00 O0AA 137.07(17) 1_565 . ?
O003 La00 O0AA 75.85(17) 7_566 . ?
O005 La00 O0AA 70.75(16) 6_565 . ?
O5 La00 O0AA 77.26(17) . . ?
O008 La00 O0AA 69.93(17) . . ?
O007 La00 O007 77.73(14) 2_655 . ?
O4 La00 O007 66.07(13) 1_565 . ?
O003 La00 O007 124.32(13) 7_566 . ?
O005 La00 O007 161.84(14) 6_565 . ?
O5 La00 O007 68.04(13) . . ?
O008 La00 O007 45.63(15) . . ?
O0AA La00 O007 110.03(14) . . ?
O007 La00 C01E 101.00(17) 2_655 . ?
O4 La00 C01E 74.23(15) 1_565 . ?
O003 La00 C01E 110.04(15) 7_566 . ?
O005 La00 C01E 158.03(15) 6_565 . ?
O5 La00 C01E 71.65(15) . . ?
O008 La00 C01E 22.04(17) . . ?
O0AA La00 C01E 88.92(17) . . ?
O007 La00 C01E 23.62(15) . . ?
O007 La00 La1 105.05(11) 2_655 6_575 ?
O4 La00 La1 88.43(11) 1_565 6_575 ?
O003 La00 La1 35.53(9) 7_566 6_575 ?
O005 La00 La1 43.11(11) 6_565 6_575 ?
O5 La00 La1 138.10(11) . 6_575 ?
O008 La00 La1 128.38(12) . 6_575 ?
O0AA La00 La1 83.85(12) . 6_575 ?
O007 La00 La1 153.72(8) . 6_575 ?
C01E La00 La1 145.51(12) . 6_575 ?
O007 La00 La00 44.10(11) 2_655 2_655 ?
O4 La00 La00 64.69(11) 1_565 2_655 ?
O003 La00 La00 138.29(10) 7_566 2_655 ?
O005 La00 La00 134.14(12) 6_565 2_655 ?
O5 La00 La00 66.47(11) . 2_655 ?
O008 La00 La00 79.36(12) . 2_655 ?
O0AA La00 La00 136.09(12) . 2_655 ?
O007 La00 La00 33.77(8) . 2_655 ?
C01E La00 La00 57.32(13) . 2_655 ?
La1 La00 La00 139.959(10) 6_575 2_655 ?
C01A O003 La00 140.0(4) . 7_566 ?
C01A O003 La1 96.7(4) . 4_546 ?
La00 O003 La1 110.97(15) 7_566 4_546 ?
C026 O005 La00 139.8(4) . 6_566 ?
C026 O005 La1 85.0(4) . 1_545 ?
La00 O005 La1 101.44(14) 6_566 1_545 ?
C01E O007 La00 172.4(4) . 2_655 ?
C01E O007 La00 83.1(4) . . ?
La00 O007 La00 102.13(14) 2_655 . ?
C01E O008 La00 108.5(4) . . ?
C01W N00A C00W 107.7(5) . . ?
C017 N00B C014 107.5(5) . . ?
C017 N00B H00B 126.2 . . ?
C014 N00B H00B 126.2 . . ?
C01O N00C C01Q 107.7(5) . . ?
C01O N00C H00C 126.1 . . ?
C01Q N00C H00C 126.1 . . ?
C00U N00F C01L 108.0(5) . . ?
C01A O00I La1 92.3(4) . 4_546 ?
C026 O00J La1 105.4(4) . 1_545 ?
C00W C00N C014 123.6(5) . . ?
C00W C00N C01P 119.2(5) . . ?
C014 C00N C01P 117.3(5) . . ?
C01U C00O C01I 119.7(6) . . ?
C01U C00O C026 120.9(6) . . ?
C01I C00O C026 119.2(6) . . ?
C00Z C00P C01H 120.1(5) . . ?
C00Z C00P C01E 118.5(6) . . ?
C01H C00P C01E 121.4(6) . . ?
C01O C00T C01W 125.6(5) . . ?
C01O C00T C00L 112.9(13) . . ?
C01W C00T C00L 121.4(12) . . ?
C01O C00T C00M 120.6(7) . . ?
C01W C00T C00M 113.8(7) . . ?
N00F C00U C010 125.2(6) . . ?
N00F C00U C020 108.3(5) . . ?
C010 C00U C020 126.4(6) . . ?
N00A C00W C00N 126.0(5) . . ?
N00A C00W C022 107.7(6) . . ?
C00N C00W C022 126.0(6) . . ?
C028 C00Y C01K 118.6(6) . . ?
C028 C00Y C01Z 120.2(7) . . ?
C01K C00Y C01Z 120.7(7) . . ?
C00P C00Z C01Y 119.7(6) . . ?
C00P C00Z H00Z 120.2 . . ?
C01Y C00Z H00Z 120.2 . . ?
C00U C010 C01Q 125.1(6) . . ?
C00U C010 C01D 117.5(5) . . ?
C01Q C010 C01D 117.3(5) . . ?
C01S C012 C01F 118.3(6) . . ?
C01S C012 C01A 121.6(6) . . ?
C01F C012 C01A 120.1(6) . . ?
N00B C014 C00N 125.4(5) . . ?
N00B C014 C01B 108.3(5) . . ?
C00N C014 C01B 126.2(5) . . ?
N00B C017 C01Z 126.3(5) . . ?
N00B C017 C01C 108.4(5) . . ?
C01Z C017 C01C 125.2(5) . . ?
O00I C01A O003 121.2(6) . . ?
O00I C01A C012 120.8(7) . . ?
O003 C01A C012 117.9(6) . . ?
O00I C01A La1 63.3(4) . 4_546 ?
O003 C01A La1 58.8(3) . 4_546 ?
C012 C01A La1 170.8(5) . 4_546 ?
C01C C01B C014 107.8(5) . . ?
C01C C01B H01B 126.1 . . ?
C014 C01B H01B 126.1 . . ?
C01B C01C C017 107.8(6) . . ?
C01B C01C H01C 126.1 . . ?
C017 C01C H01C 126.1 . . ?
C024 C01D C01Y 118.8(6) . . ?
C024 C01D C010 121.1(6) . . ?
C01Y C01D C010 120.0(6) . . ?
O008 C01E O007 122.7(6) . . ?
O008 C01E C00P 118.8(6) . . ?
O007 C01E C00P 118.5(6) . . ?
O008 C01E La00 49.5(3) . . ?
O007 C01E La00 73.3(3) . . ?
C00P C01E La00 167.8(5) . . ?
C01T C01F C012 119.8(6) . . ?
C01T C01F H01F 120.1 . . ?
C012 C01F H01F 120.1 . . ?
C00P C01H C024 120.0(6) . . ?
C00P C01H H01H 120.0 . . ?
C024 C01H H01H 120.0 . . ?
C01K C01I C00O 120.5(8) . . ?
C01K C01I H01I 119.8 . . ?
C00O C01I H01I 119.8 . . ?
C01I C01K C00Y 119.9(8) . . ?
C01I C01K H01K 120.0 . . ?
C00Y C01K H01K 120.0 . . ?
N00F C01L C01Z 126.5(6) . . ?
N00F C01L C01M 107.5(5) . . ?
C01Z C01L C01M 126.0(6) . . ?
C020 C01M C01L 108.9(6) . . ?
C020 C01M H01M 125.5 . . ?
C01L C01M H01M 125.5 . . ?
N00C C01O C00T 125.1(6) . . ?
N00C C01O C025 109.2(6) . . ?
C00T C01O C025 125.3(6) . . ?
C027 C01P C01T 118.2(6) . . ?
C027 C01P C00N 123.0(6) . . ?
C01T C01P C00N 118.8(6) . . ?
N00C C01Q C010 125.7(5) . . ?
N00C C01Q C02B 107.9(5) . . ?
C010 C01Q C02B 126.2(6) . . ?
C012 C01S C027 120.2(7) . . ?
C012 C01S H01S 119.9 . . ?
C027 C01S H01S 119.9 . . ?
C01F C01T C01P 122.1(6) . . ?
C01F C01T H01T 118.9 . . ?
C01P C01T H01T 118.9 . . ?
C00O C01U C028 121.1(7) . . ?
C00O C01U H01U 119.5 . . ?
C028 C01U H01U 119.5 . . ?
N00A C01W C00T 124.7(6) . . ?
N00A C01W C02C 107.9(6) . . ?
C00T C01W C02C 127.0(6) . . ?
C01D C01Y C00Z 120.4(6) . . ?
C01D C01Y H01Y 119.8 . . ?
C00Z C01Y H01Y 119.8 . . ?
C01L C01Z C017 124.4(6) . . ?
C01L C01Z C00Y 121.0(6) . . ?
C017 C01Z C00Y 114.5(5) . . ?
C01M C020 C00U 107.3(6) . . ?
C01M C020 H020 126.4 . . ?
C00U C020 H020 126.4 . . ?
C02C C022 C00W 107.9(6) . . ?
C02C C022 H022 126.0 . . ?
C00W C022 H022 126.0 . . ?
C01D C024 C01H 121.0(7) . . ?
C01D C024 H024 119.5 . . ?
C01H C024 H024 119.5 . . ?
C02B C025 C01O 107.5(6) . . ?
C02B C025 H025 126.3 . . ?
C01O C025 H025 126.3 . . ?
O00J C026 O005 120.9(6) . . ?
O00J C026 C00O 119.2(6) . . ?
O005 C026 C00O 119.8(6) . . ?
O00J C026 La1 51.6(3) . 1_545 ?
O005 C026 La1 70.9(3) . 1_545 ?
C00O C026 La1 162.3(4) . 1_545 ?
C01P C027 C01S 121.3(7) . . ?
C01P C027 H027 119.4 . . ?
C01S C027 H027 119.4 . . ?
C01U C028 C00Y 120.3(7) . . ?
C01U C028 H028 119.9 . . ?
C00Y C028 H028 119.9 . . ?
C025 C02B C01Q 107.7(6) . . ?
C025 C02B H02B 126.1 . . ?
C01Q C02B H02B 126.1 . . ?
C022 C02C C01W 108.5(6) . . ?
C022 C02C H02C 125.8 . . ?
C01W C02C H02C 125.8 . . ?
C00L C49 C48 124.8(15) . . ?
C00L C49 H49 117.6 . . ?
C48 C49 H49 117.6 . . ?
C49 C48 C5 117.1(12) . . ?
C49 C48 H48 121.4 . . ?
C5 C48 H48 121.4 . . ?
C5 C7AA C6AA 125.9(13) . . ?
C5 C7AA H7AA 117.0 . . ?
C6AA C7AA H7AA 117.0 . . ?
C7AA C6AA C00L 118.7(15) . . ?
C7AA C6AA H6AA 120.7 . . ?
C00L C6AA H6AA 120.7 . . ?
C49 C00L C6AA 117.2(16) . . ?
C49 C00L C00T 126.4(18) . . ?
C6AA C00L C00T 114.7(19) . . ?
O7 La1 O2 51.1(4) . . ?
O00J La1 O28 80.4(3) 1_565 2_665 ?
O00J La1 O2AA 156.3(3) 1_565 . ?
O28 La1 O2AA 76.1(4) 2_665 . ?
O00J La1 O003 86.45(18) 1_565 4_556 ?
O28 La1 O003 166.8(3) 2_665 4_556 ?
O2AA La1 O003 117.0(3) . 4_556 ?
O00J La1 O3 146.8(3) 1_565 . ?
O28 La1 O3 116.0(4) 2_665 . ?
O2AA La1 O3 51.5(3) . . ?
O003 La1 O3 75.8(3) 4_556 . ?
O00J La1 O8 78.2(3) 1_565 2_665 ?
O28 La1 O8 48.3(3) 2_665 2_665 ?
O2AA La1 O8 83.9(3) . 2_665 ?
O003 La1 O8 128.32(17) 4_556 2_665 ?
O3 La1 O8 134.6(3) . 2_665 ?
O7 La1 O1AA 66.6(4) . . ?
O2 La1 O1AA 116.8(3) . . ?
O00J La1 O1AA 108.3(2) 1_565 . ?
O28 La1 O1AA 116.1(3) 2_665 . ?
O2AA La1 O1AA 79.9(4) . . ?
O003 La1 O1AA 67.62(18) 4_556 . ?
O3 La1 O1AA 90.7(4) . . ?
O8 La1 O1AA 71.1(3) 2_665 . ?
O7 La1 O3AA 85.1(6) . 2_665 ?
O2 La1 O3AA 73.1(4) . 2_665 ?
O00J La1 O3AA 106.4(4) 1_565 2_665 ?
O28 La1 O3AA 29.8(5) 2_665 2_665 ?
O2AA La1 O3AA 50.1(4) . 2_665 ?
O003 La1 O3AA 160.4(5) 4_556 2_665 ?
O3 La1 O3AA 98.8(4) . 2_665 ?
O8 La1 O3AA 44.3(4) 2_665 2_665 ?
O1AA La1 O3AA 93.9(5) . 2_665 ?
O00J La1 O00I 79.1(2) 1_565 4_556 ?
O28 La1 O00I 127.9(3) 2_665 4_556 ?
O2AA La1 O00I 118.1(3) . 4_556 ?
O003 La1 O00I 48.75(15) 4_556 4_556 ?
O3 La1 O00I 68.0(3) . 4_556 ?
O8 La1 O00I 157.3(3) 2_665 4_556 ?
O1AA La1 O00I 115.68(19) . 4_556 ?
O7 La1 C1 23.6(4) . . ?
O2 La1 C1 28.1(4) . . ?
O00J La1 C1 162.6(4) 1_565 . ?
O28 La1 C1 95.2(4) 2_665 . ?
O2AA La1 C1 27.5(3) . . ?
O003 La1 C1 97.6(3) 4_556 . ?
O3 La1 C1 24.5(3) . . ?
O8 La1 C1 111.4(4) 2_665 . ?
O1AA La1 C1 88.8(4) . . ?
O3AA La1 C1 74.6(4) 2_665 . ?
O00I La1 C1 90.8(3) 4_556 . ?
C10 O4 La00 137.3(4) . 1_545 ?
C11 O5 La00 140.4(4) . . ?
C23 N0AA C24 108.1(5) . . ?
C23 N0AA H0AA 126.0 . . ?
C24 N0AA H0AA 126.0 . . ?
C13 C7 C13 124.4(7) . 2_655 ?
C13 C7 C9 117.8(4) . . ?
C13 C7 C9 117.8(4) 2_655 . ?
C13 N8 C19 108.1(5) . . ?
C13 N8 H8 125.9 . . ?
C19 N8 H8 125.9 . . ?
C29 C9 C29 117.9(7) . 2_655 ?
C29 C9 C7 121.1(4) . . ?
C29 C9 C7 121.1(4) 2_655 . ?
O4 C10 O4 125.0(7) . 2_655 ?
O4 C10 C12 117.5(4) . . ?
O4 C10 C12 117.5(4) 2_655 . ?
O5 C11 O5 125.9(8) 2_655 . ?
O5 C11 C15 117.1(4) 2_655 . ?
O5 C11 C15 117.1(4) . . ?
C26 C12 C26 115.7(8) 2_655 . ?
C26 C12 C10 122.2(4) 2_655 . ?
C26 C12 C10 122.2(4) . . ?
N8 C13 C7 125.8(5) . . ?
N8 C13 C20 108.6(5) . . ?
C7 C13 C20 125.4(5) . . ?
C21 C15 C21 118.1(7) . 2_655 ?
C21 C15 C11 121.0(4) . . ?
C21 C15 C11 121.0(4) 2_655 . ?
C23 C16 C23 123.4(7) 2_655 . ?
C23 C16 C2 118.3(4) 2_655 . ?
C23 C16 C2 118.3(4) . . ?
N8 C19 C22 126.9(5) . . ?
N8 C19 C28 108.4(5) . . ?
C22 C19 C28 124.5(6) . . ?
C28 C20 C13 107.4(5) . . ?
C28 C20 H20 126.3 . . ?
C13 C20 H20 126.3 . . ?
C29 C21 C15 121.7(6) . . ?
C29 C21 H21 119.1 . . ?
C15 C21 H21 119.1 . . ?
C24 C22 C19 125.8(6) . . ?
C24 C22 C27 115.6(5) . . ?
C19 C22 C27 118.4(5) . . ?
N0AA C23 C16 126.2(6) . . ?
N0AA C23 C33 109.1(6) . . ?
C16 C23 C33 124.6(6) . . ?
N0AA C24 C22 127.3(5) . . ?
N0AA C24 C32 108.1(6) . . ?
C22 C24 C32 124.6(6) . . ?
C35 C25 C38 118.7(7) . . ?
C35 C25 C34 122.4(8) . . ?
C38 C25 C34 118.8(8) . . ?
C30 C26 C12 122.2(7) . . ?
C30 C26 H26 118.9 . . ?
C12 C26 H26 118.9 . . ?
C37 C27 C40 118.3(6) . . ?
C37 C27 C22 122.7(7) . . ?
C40 C27 C22 118.8(7) . . ?
C20 C28 C19 107.5(5) . . ?
C20 C28 H28 126.3 . . ?
C19 C28 H28 126.3 . . ?
C21 C29 C9 120.3(6) . . ?
C21 C29 H29 119.8 . . ?
C9 C29 H29 119.8 . . ?
C26 C30 C2 120.6(8) . . ?
C33 C32 C24 107.5(6) . . ?
C33 C32 H32 126.2 . . ?
C24 C32 H32 126.2 . . ?
C32 C33 C23 107.1(6) . . ?
C32 C33 H33 126.5 . . ?
C23 C33 H33 126.5 . . ?
O8 C34 O3AA 111.0(11) . . ?
O8 C34 O28 114.2(8) . . ?
O8 C34 C25 123.6(8) . . ?
O3AA C34 C25 114.5(9) . . ?
O28 C34 C25 116.1(8) . . ?
O8 C34 La1 61.4(5) . 2_645 ?
O28 C34 La1 58.7(4) . 2_645 ?
C25 C34 La1 174.7(7) . 2_645 ?
C37 C35 C25 120.9(8) . . ?
C37 C35 H35 119.5 . . ?
C25 C35 H35 119.5 . . ?
C35 C37 C27 121.0(8) . . ?
C35 C37 H37 119.5 . . ?
C27 C37 H37 119.5 . . ?
C40 C38 C25 118.8(8) . . ?
C40 C38 H38 120.6 . . ?
C25 C38 H38 120.6 . . ?
C27 C40 C38 122.2(8) . . ?
C27 C40 H40 118.9 . . ?
C38 C40 H40 118.9 . . ?
C34 O8 La1 95.9(6) . 2_645 ?
C34 O28 La1 94.1(6) . 2_645 ?
C8 O0AA La00 132.3(6) . . ?
C2AA O1AA La1 141.1(8) . . ?
C8 N6 C0AA 119.1(12) . . ?
C8 N6 C1AA 118.8(11) . . ?
C0AA N6 C1AA 121.4(13) . . ?
O0AA C8 N6 123.9(10) . . ?
O0AA C8 H8A 118.0 . . ?
N6 C8 H8A 118.0 . . ?
N6 C0AA H0AB 109.5 . . ?
N6 C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
N6 C0AA H0AD 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
N6 C1AA H1AA 109.5 . . ?
N6 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
N6 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C2AA N1 C3AA 124.6(9) . . ?
C2AA N1 C4AA 123.7(8) . . ?
C3AA N1 C4AA 106.0(3) . . ?
O1AA C2AA N1 132.5(10) . . ?
O1AA C2AA H2AA 113.7 . . ?
N1 C2AA H2AA 113.7 . . ?
N1 C4AA H4AA 109.5 . . ?
N1 C4AA H4AB 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
N1 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C00M C6AB C7AB 120.0 . . ?
C00M C6AB H6AB 120.0 . . ?
C7AB C6AB H6AB 120.0 . . ?
C49A C00M C6AB 120.0 . . ?
C49A C00M C00T 118.2(7) . . ?
C6AB C00M C00T 121.8(7) . . ?
C00M C49A C48A 120.0 . . ?
C00M C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C5 C48A C49A 120.0 . . ?
C5 C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C5 C7AB 120.0 . . ?
C7AA C5 C1 126.2(9) . . ?
C48A C5 C1 117.8(8) . . ?
C7AB C5 C1 122.2(8) . . ?
C7AA C5 C48 115.6(9) . . ?
C1 C5 C48 118.1(9) . . ?
C5 C7AB C6AB 120.0 . . ?
C5 C7AB H7AB 120.0 . . ?
C6AB C7AB H7AB 120.0 . . ?
O3 C1 O2AA 126.0(14) . . ?
O7 C1 O2 117.9(14) . . ?
O7 C1 C5 124.7(14) . . ?
O3 C1 C5 116.8(12) . . ?
O2AA C1 C5 116.0(11) . . ?
O2 C1 C5 115.8(12) . . ?
O7 C1 La1 59.1(9) . . ?
O3 C1 La1 65.9(8) . . ?
O2AA C1 La1 62.2(7) . . ?
O2 C1 La1 60.9(7) . . ?
C5 C1 La1 175.7(9) . . ?
C1 O2 La1 91.0(8) . . ?
C1 O3 La1 89.6(9) . . ?
C1 O2AA La1 90.3(8) . . ?
C1 O7 La1 97.2(10) . . ?
N1 C3AA H3AA 109.5 . . ?
N1 C3AA H3AB 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
N1 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C34 O3AA La1 92.0(7) . 2_645 ?
C30 C2 C30 118.6(9) . 2_655 ?
C30 C2 C16 120.7(4) . . ?
C30 C2 C16 120.7(4) 2_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La00 O007 2.409(5) 2_655 ?
La00 O4 2.469(4) 1_565 ?
La00 O003 2.482(4) 7_566 ?
La00 O005 2.485(4) 6_565 ?
La00 O5 2.488(4) . ?
La00 O008 2.504(4) . ?
La00 O0AA 2.538(5) . ?
La00 O007 3.015(5) . ?
La00 C01E 3.125(6) . ?
La00 La1 4.1995(5) 6_575 ?
La00 La00 4.2363(7) 2_655 ?
O003 C01A 1.272(8) . ?
O003 La1 2.614(4) 4_546 ?
O005 C026 1.269(8) . ?
O005 La1 2.928(5) 1_545 ?
O007 C01E 1.261(8) . ?
O008 C01E 1.237(8) . ?
N00A C01W 1.370(8) . ?
N00A C00W 1.377(8) . ?
N00B C017 1.365(7) . ?
N00B C014 1.368(7) . ?
N00B H00B 0.8600 . ?
N00C C01O 1.363(7) . ?
N00C C01Q 1.377(8) . ?
N00C H00C 0.8600 . ?
N00F C00U 1.370(8) . ?
N00F C01L 1.378(7) . ?
O00I C01A 1.254(9) . ?
O00I La1 2.715(5) 4_546 ?
O00J C026 1.249(9) . ?
O00J La1 2.511(5) 1_545 ?
C00N C00W 1.389(8) . ?
C00N C014 1.404(8) . ?
C00N C01P 1.490(8) . ?
C00O C01U 1.363(10) . ?
C00O C01I 1.385(10) . ?
C00O C026 1.492(8) . ?
C00P C00Z 1.377(9) . ?
C00P C01H 1.376(9) . ?
C00P C01E 1.520(8) . ?
C00T C01O 1.401(9) . ?
C00T C01W 1.404(9) . ?
C00T C00L 1.49(2) . ?
C00T C00M 1.527(7) . ?
C00U C010 1.389(8) . ?
C00U C020 1.438(9) . ?
C00W C022 1.437(9) . ?
C00Y C028 1.389(11) . ?
C00Y C01K 1.409(11) . ?
C00Y C01Z 1.473(8) . ?
C00Z C01Y 1.401(9) . ?
C00Z H00Z 0.9300 . ?
C010 C01Q 1.393(8) . ?
C010 C01D 1.499(8) . ?
C012 C01S 1.386(10) . ?
C012 C01F 1.406(9) . ?
C012 C01A 1.484(9) . ?
C014 C01B 1.444(8) . ?
C017 C01Z 1.425(9) . ?
C017 C01C 1.444(8) . ?
C01A La1 3.036(7) 4_546 ?
C01B C01C 1.320(9) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D C024 1.376(10) . ?
C01D C01Y 1.387(10) . ?
C01F C01T 1.373(9) . ?
C01F H01F 0.9300 . ?
C01H C024 1.387(9) . ?
C01H H01H 0.9300 . ?
C01I C01K 1.384(9) . ?
C01I H01I 0.9300 . ?
C01K H01K 0.9300 . ?
C01L C01Z 1.380(8) . ?
C01L C01M 1.428(9) . ?
C01M C020 1.334(9) . ?
C01M H01M 0.9300 . ?
C01O C025 1.428(9) . ?
C01P C027 1.365(10) . ?
C01P C01T 1.385(9) . ?
C01Q C02B 1.443(9) . ?
C01S C027 1.404(10) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U C028 1.386(9) . ?
C01U H01U 0.9300 . ?
C01W C02C 1.431(9) . ?
C01Y H01Y 0.9300 . ?
C020 H020 0.9300 . ?
C022 C02C 1.323(11) . ?
C022 H022 0.9300 . ?
C024 H024 0.9300 . ?
C025 C02B 1.345(10) . ?
C025 H025 0.9300 . ?
C026 La1 3.087(6) 1_545 ?
C027 H027 0.9300 . ?
C028 H028 0.9300 . ?
C02B H02B 0.9300 . ?
C02C H02C 0.9300 . ?
C49 C00L 1.32(3) . ?
C49 C48 1.366(19) . ?
C49 H49 0.9300 . ?
C48 C5 1.539(16) . ?
C48 H48 0.9300 . ?
C7AA C5 1.292(16) . ?
C7AA C6AA 1.366(18) . ?
C7AA H7AA 0.9300 . ?
C6AA C00L 1.46(3) . ?
C6AA H6AA 0.9300 . ?
La1 O7 2.484(11) . ?
La1 O2 2.508(10) . ?
La1 O28 2.540(9) 2_665 ?
La1 O2AA 2.539(10) . ?
La1 O3 2.620(10) . ?
La1 O8 2.620(7) 2_665 ?
La1 O1AA 2.635(7) . ?
La1 O3AA 2.642(13) 2_665 ?
La1 C1 2.870(15) . ?
O4 C10 1.260(6) . ?
O5 C11 1.265(6) . ?
N0AA C23 1.365(8) . ?
N0AA C24 1.374(8) . ?
N0AA H0AA 0.8600 . ?
C7 C13 1.407(7) . ?
C7 C13 1.408(7) 2_655 ?
C7 C9 1.516(10) . ?
N8 C13 1.349(7) . ?
N8 C19 1.372(7) . ?
N8 H8 0.8600 . ?
C9 C29 1.394(7) . ?
C9 C29 1.394(7) 2_655 ?
C10 C12 1.474(11) . ?
C11 C15 1.516(11) . ?
C12 C26 1.415(8) 2_655 ?
C12 C26 1.415(8) . ?
C13 C20 1.446(8) . ?
C15 C21 1.371(8) . ?
C15 C21 1.371(8) 2_655 ?
C16 C23 1.401(7) 2_655 ?
C16 C23 1.401(7) . ?
C16 C2 1.486(11) . ?
C19 C22 1.404(8) . ?
C19 C28 1.436(8) . ?
C20 C28 1.340(9) . ?
C20 H20 0.9300 . ?
C21 C29 1.373(8) . ?
C21 H21 0.9300 . ?
C22 C24 1.394(8) . ?
C22 C27 1.499(8) . ?
C23 C33 1.416(9) . ?
C24 C32 1.425(9) . ?
C25 C35 1.402(12) . ?
C25 C38 1.397(12) . ?
C25 C34 1.488(9) . ?
C26 C30 1.373(9) . ?
C26 H26 0.9300 . ?
C27 C37 1.379(11) . ?
C27 C40 1.384(11) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C2 1.395(9) . ?
C32 C33 1.372(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 O8 1.147(10) . ?
C34 O3AA 1.260(15) . ?
C34 O28 1.363(14) . ?
C35 C37 1.375(11) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C38 C40 1.393(10) . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?
O0AA C8 1.222(11) . ?
O1AA C2AA 1.219(5) . ?
N6 C8 1.322(14) . ?
N6 C0AA 1.418(17) . ?
N6 C1AA 1.463(15) . ?
C8 H8A 0.9300 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA H0AD 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
N1 C2AA 1.275(8) . ?
N1 C3AA 1.4998(10) . ?
N1 C4AA 1.5004(10) . ?
C2AA H2AA 0.9300 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C6AB C00M 1.3900 . ?
C6AB C7AB 1.3900 . ?
C6AB H6AB 0.9300 . ?
C00M C49A 1.3900 . ?
C49A C48A 1.3900 . ?
C49A H49A 0.9300 . ?
C48A C5 1.3900 . ?
C48A H48A 0.9300 . ?
C5 C7AB 1.3900 . ?
C5 C1 1.515(15) . ?
C7AB H7AB 0.9300 . ?
C1 O7 1.159(17) . ?
C1 O3 1.191(15) . ?
C1 O2AA 1.326(16) . ?
C1 O2 1.351(17) . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C01L N00F C00U C010 173.5(8) . . . . ?
C01L N00F C00U C020 -2.6(9) . . . . ?
C01W N00A C00W C00N 169.4(7) . . . . ?
C01W N00A C00W C022 -4.3(8) . . . . ?
C014 C00N C00W N00A 12.9(11) . . . . ?
C01P C00N C00W N00A -165.7(6) . . . . ?
C014 C00N C00W C022 -174.5(7) . . . . ?
C01P C00N C00W C022 6.9(11) . . . . ?
C01H C00P C00Z C01Y 2.2(11) . . . . ?
C01E C00P C00Z C01Y -175.6(6) . . . . ?
N00F C00U C010 C01Q 4.2(13) . . . . ?
C020 C00U C010 C01Q 179.6(8) . . . . ?
N00F C00U C010 C01D -178.8(7) . . . . ?
C020 C00U C010 C01D -3.5(12) . . . . ?
C017 N00B C014 C00N 172.6(7) . . . . ?
C017 N00B C014 C01B -3.0(8) . . . . ?
C00W C00N C014 N00B 3.3(11) . . . . ?
C01P C00N C014 N00B -178.1(6) . . . . ?
C00W C00N C014 C01B 178.0(7) . . . . ?
C01P C00N C014 C01B -3.3(10) . . . . ?
C014 N00B C017 C01Z -174.6(7) . . . . ?
C014 N00B C017 C01C 2.2(8) . . . . ?
La1 O00I C01A O003 10.4(7) 4_546 . . . ?
La1 O00I C01A C012 -170.6(5) 4_546 . . . ?
La00 O003 C01A O00I 123.4(7) 7_566 . . . ?
La1 O003 C01A O00I -10.9(7) 4_546 . . . ?
La00 O003 C01A C012 -55.5(9) 7_566 . . . ?
La1 O003 C01A C012 170.1(5) 4_546 . . . ?
La00 O003 C01A La1 134.3(6) 7_566 . . 4_546 ?
C01S C012 C01A O00I -19.5(10) . . . . ?
C01F C012 C01A O00I 162.7(6) . . . . ?
C01S C012 C01A O003 159.5(6) . . . . ?
C01F C012 C01A O003 -18.3(9) . . . . ?
N00B C014 C01B C01C 2.8(9) . . . . ?
C00N C014 C01B C01C -172.8(7) . . . . ?
C014 C01B C01C C017 -1.4(9) . . . . ?
N00B C017 C01C C01B -0.4(9) . . . . ?
C01Z C017 C01C C01B 176.4(8) . . . . ?
C00U C010 C01D C024 -75.1(9) . . . . ?
C01Q C010 C01D C024 102.2(8) . . . . ?
C00U C010 C01D C01Y 108.2(8) . . . . ?
C01Q C010 C01D C01Y -74.6(9) . . . . ?
La00 O008 C01E O007 4.2(7) . . . . ?
La00 O008 C01E C00P -175.8(4) . . . . ?
La00 O007 C01E O008 -3.4(6) . . . . ?
La00 O007 C01E C00P 176.7(5) . . . . ?
C00Z C00P C01E O008 -9.5(9) . . . . ?
C01H C00P C01E O008 172.7(6) . . . . ?
C00Z C00P C01E O007 170.5(6) . . . . ?
C01H C00P C01E O007 -7.3(9) . . . . ?
C00Z C00P C01E La00 -25(2) . . . . ?
C01H C00P C01E La00 157.6(16) . . . . ?
C01S C012 C01F C01T -2.9(9) . . . . ?
C01A C012 C01F C01T 175.0(6) . . . . ?
C00Z C00P C01H C024 -1.9(10) . . . . ?
C01E C00P C01H C024 175.9(6) . . . . ?
C01U C00O C01I C01K -1.1(12) . . . . ?
C026 C00O C01I C01K 174.2(8) . . . . ?
C00O C01I C01K C00Y 0.9(14) . . . . ?
C028 C00Y C01K C01I 0.2(12) . . . . ?
C01Z C00Y C01K C01I -171.9(8) . . . . ?
C00U N00F C01L C01Z -176.1(8) . . . . ?
C00U N00F C01L C01M 2.7(10) . . . . ?
N00F C01L C01M C020 -1.7(11) . . . . ?
C01Z C01L C01M C020 177.0(9) . . . . ?
C01Q N00C C01O C00T -169.3(7) . . . . ?
C01Q N00C C01O C025 3.1(8) . . . . ?
C01W C00T C01O N00C -7.9(12) . . . . ?
C00L C00T C01O N00C 169.8(10) . . . . ?
C00M C00T C01O N00C 174.2(7) . . . . ?
C01W C00T C01O C025 -179.1(7) . . . . ?
C00L C00T C01O C025 -1.4(14) . . . . ?
C00M C00T C01O C025 3.0(12) . . . . ?
C00W C00N C01P C027 -69.6(9) . . . . ?
C014 C00N C01P C027 111.7(8) . . . . ?
C00W C00N C01P C01T 109.7(7) . . . . ?
C014 C00N C01P C01T -69.1(8) . . . . ?
C01O N00C C01Q C010 171.8(7) . . . . ?
C01O N00C C01Q C02B -3.0(8) . . . . ?
C00U C010 C01Q N00C 8.5(12) . . . . ?
C01D C010 C01Q N00C -168.5(6) . . . . ?
C00U C010 C01Q C02B -177.6(8) . . . . ?
C01D C010 C01Q C02B 5.4(11) . . . . ?
C01F C012 C01S C027 3.7(10) . . . . ?
C01A C012 C01S C027 -174.1(6) . . . . ?
C012 C01F C01T C01P -0.6(10) . . . . ?
C027 C01P C01T C01F 3.3(10) . . . . ?
C00N C01P C01T C01F -176.0(6) . . . . ?
C01I C00O C01U C028 0.3(11) . . . . ?
C026 C00O C01U C028 -174.9(7) . . . . ?
C00W N00A C01W C00T -168.2(7) . . . . ?
C00W N00A C01W C02C 4.7(8) . . . . ?
C01O C00T C01W N00A -8.4(11) . . . . ?
C00L C00T C01W N00A 174.0(11) . . . . ?
C00M C00T C01W N00A 169.6(7) . . . . ?
C01O C00T C01W C02C -180.0(7) . . . . ?
C00L C00T C01W C02C 2.4(14) . . . . ?
C00M C00T C01W C02C -2.0(11) . . . . ?
C024 C01D C01Y C00Z 0.6(11) . . . . ?
C010 C01D C01Y C00Z 177.4(6) . . . . ?
C00P C00Z C01Y C01D -1.5(12) . . . . ?
N00F C01L C01Z C017 -0.7(14) . . . . ?
C01M C01L C01Z C017 -179.3(9) . . . . ?
N00F C01L C01Z C00Y 176.5(8) . . . . ?
C01M C01L C01Z C00Y -2.0(14) . . . . ?
N00B C017 C01Z C01L -11.6(14) . . . . ?
C01C C017 C01Z C01L 172.2(8) . . . . ?
N00B C017 C01Z C00Y 171.0(7) . . . . ?
C01C C017 C01Z C00Y -5.2(12) . . . . ?
C028 C00Y C01Z C01L 108.9(9) . . . . ?
C01K C00Y C01Z C01L -79.2(11) . . . . ?
C028 C00Y C01Z C017 -73.6(10) . . . . ?
C01K C00Y C01Z C017 98.3(9) . . . . ?
C01L C01M C020 C00U 0.1(12) . . . . ?
N00F C00U C020 C01M 1.5(11) . . . . ?
C010 C00U C020 C01M -174.5(9) . . . . ?
N00A C00W C022 C02C 2.2(9) . . . . ?
C00N C00W C022 C02C -171.5(7) . . . . ?
C01Y C01D C024 C01H -0.2(10) . . . . ?
C010 C01D C024 C01H -177.0(6) . . . . ?
C00P C01H C024 C01D 0.9(11) . . . . ?
N00C C01O C025 C02B -1.9(10) . . . . ?
C00T C01O C025 C02B 170.5(8) . . . . ?
La1 O00J C026 O005 -15.9(8) 1_545 . . . ?
La1 O00J C026 C00O 161.7(5) 1_545 . . . ?
La00 O005 C026 O00J -88.6(8) 6_566 . . . ?
La1 O005 C026 O00J 13.2(6) 1_545 . . . ?
La00 O005 C026 C00O 93.8(8) 6_566 . . . ?
La1 O005 C026 C00O -164.4(5) 1_545 . . . ?
La00 O005 C026 La1 -101.8(6) 6_566 . . 1_545 ?
C01U C00O C026 O00J 178.8(7) . . . . ?
C01I C00O C026 O00J 3.6(10) . . . . ?
C01U C00O C026 O005 -3.5(10) . . . . ?
C01I C00O C026 O005 -178.8(6) . . . . ?
C01U C00O C026 La1 -127.0(15) . . . 1_545 ?
C01I C00O C026 La1 57.8(18) . . . 1_545 ?
C01T C01P C027 C01S -2.5(10) . . . . ?
C00N C01P C027 C01S 176.8(6) . . . . ?
C012 C01S C027 C01P -1.0(11) . . . . ?
C00O C01U C028 C00Y 0.8(12) . . . . ?
C01K C00Y C028 C01U -1.0(11) . . . . ?
C01Z C00Y C028 C01U 171.1(7) . . . . ?
C01O C025 C02B C01Q 0.0(10) . . . . ?
N00C C01Q C02B C025 1.9(9) . . . . ?
C010 C01Q C02B C025 -173.0(8) . . . . ?
C00W C022 C02C C01W 0.7(9) . . . . ?
N00A C01W C02C C022 -3.3(9) . . . . ?
C00T C01W C02C C022 169.4(7) . . . . ?
C00L C49 C48 C5 4(3) . . . . ?
C5 C7AA C6AA C00L -1(3) . . . . ?
C48 C49 C00L C6AA -9(4) . . . . ?
C48 C49 C00L C00T -174(2) . . . . ?
C7AA C6AA C00L C49 7(3) . . . . ?
C7AA C6AA C00L C00T 173.7(17) . . . . ?
C01O C00T C00L C49 -64(3) . . . . ?
C01W C00T C00L C49 114(3) . . . . ?
C01O C00T C00L C6AA 131.0(18) . . . . ?
C01W C00T C00L C6AA -51(2) . . . . ?
C13 C7 C9 C29 60.9(5) . . . . ?
C13 C7 C9 C29 -119.1(5) 2_655 . . . ?
C13 C7 C9 C29 -119.1(5) . . . 2_655 ?
C13 C7 C9 C29 60.9(5) 2_655 . . 2_655 ?
La00 O4 C10 O4 -23.0(3) 1_545 . . 2_655 ?
La00 O4 C10 C12 157.0(3) 1_545 . . . ?
La00 O5 C11 O5 4.3(3) . . . 2_655 ?
La00 O5 C11 C15 -175.7(3) . . . . ?
O4 C10 C12 C26 176.6(5) . . . 2_655 ?
O4 C10 C12 C26 -3.5(5) 2_655 . . 2_655 ?
O4 C10 C12 C26 -3.4(5) . . . . ?
O4 C10 C12 C26 176.5(5) 2_655 . . . ?
C19 N8 C13 C7 -172.2(5) . . . . ?
C19 N8 C13 C20 2.4(7) . . . . ?
C13 C7 C13 N8 -1.4(5) 2_655 . . . ?
C9 C7 C13 N8 178.6(5) . . . . ?
C13 C7 C13 C20 -175.1(7) 2_655 . . . ?
C9 C7 C13 C20 4.9(7) . . . . ?
O5 C11 C15 C21 -178.1(4) 2_655 . . . ?
O5 C11 C15 C21 1.9(4) . . . . ?
O5 C11 C15 C21 1.9(4) 2_655 . . 2_655 ?
O5 C11 C15 C21 -178.1(4) . . . 2_655 ?
C13 N8 C19 C22 174.1(7) . . . . ?
C13 N8 C19 C28 -1.1(7) . . . . ?
N8 C13 C20 C28 -2.8(8) . . . . ?
C7 C13 C20 C28 171.8(6) . . . . ?
C21 C15 C21 C29 0.3(5) 2_655 . . . ?
C11 C15 C21 C29 -179.7(5) . . . . ?
N8 C19 C22 C24 5.7(12) . . . . ?
C28 C19 C22 C24 -179.7(7) . . . . ?
N8 C19 C22 C27 -169.6(6) . . . . ?
C28 C19 C22 C27 5.0(11) . . . . ?
C24 N0AA C23 C16 179.6(6) . . . . ?
C24 N0AA C23 C33 2.0(9) . . . . ?
C23 C16 C23 N0AA -0.9(5) 2_655 . . . ?
C2 C16 C23 N0AA 179.1(5) . . . . ?
C23 C16 C23 C33 176.3(9) 2_655 . . . ?
C2 C16 C23 C33 -3.7(9) . . . . ?
C23 N0AA C24 C22 179.1(7) . . . . ?
C23 N0AA C24 C32 -1.0(9) . . . . ?
C19 C22 C24 N0AA -3.5(13) . . . . ?
C27 C22 C24 N0AA 171.9(7) . . . . ?
C19 C22 C24 C32 176.6(8) . . . . ?
C27 C22 C24 C32 -8.0(12) . . . . ?
C26 C12 C26 C30 0.5(7) 2_655 . . . ?
C10 C12 C26 C30 -179.5(7) . . . . ?
C24 C22 C27 C37 101.5(8) . . . . ?
C19 C22 C27 C37 -82.8(9) . . . . ?
C24 C22 C27 C40 -73.9(9) . . . . ?
C19 C22 C27 C40 101.8(8) . . . . ?
C13 C20 C28 C19 2.0(8) . . . . ?
N8 C19 C28 C20 -0.6(8) . . . . ?
C22 C19 C28 C20 -176.1(7) . . . . ?
C15 C21 C29 C9 -0.6(11) . . . . ?
C29 C9 C29 C21 0.3(5) 2_655 . . . ?
C7 C9 C29 C21 -179.7(5) . . . . ?
C12 C26 C30 C2 -1.1(13) . . . . ?
N0AA C24 C32 C33 -0.5(11) . . . . ?
C22 C24 C32 C33 179.5(8) . . . . ?
C24 C32 C33 C23 1.7(11) . . . . ?
N0AA C23 C33 C32 -2.3(11) . . . . ?
C16 C23 C33 C32 -180.0(7) . . . . ?
C35 C25 C34 O8 28.8(15) . . . . ?
C38 C25 C34 O8 -152.5(11) . . . . ?
C35 C25 C34 O3AA -112.0(15) . . . . ?
C38 C25 C34 O3AA 66.7(16) . . . . ?
C35 C25 C34 O28 179.7(9) . . . . ?
C38 C25 C34 O28 -1.6(12) . . . . ?
C38 C25 C35 C37 -1.9(13) . . . . ?
C34 C25 C35 C37 176.8(8) . . . . ?
C25 C35 C37 C27 1.5(14) . . . . ?
C40 C27 C37 C35 -0.4(12) . . . . ?
C22 C27 C37 C35 -175.9(7) . . . . ?
C35 C25 C38 C40 1.1(13) . . . . ?
C34 C25 C38 C40 -177.6(8) . . . . ?
C37 C27 C40 C38 -0.3(13) . . . . ?
C22 C27 C40 C38 175.3(8) . . . . ?
C25 C38 C40 C27 -0.1(14) . . . . ?
O3AA C34 O8 La1 -40.1(13) . . . 2_645 ?
O28 C34 O8 La1 26.5(10) . . . 2_645 ?
C25 C34 O8 La1 177.9(8) . . . 2_645 ?
O8 C34 O28 La1 -27.3(11) . . . 2_645 ?
C25 C34 O28 La1 179.1(6) . . . 2_645 ?
La00 O0AA C8 N6 -168.5(8) . . . . ?
C0AA N6 C8 O0AA -6(2) . . . . ?
C1AA N6 C8 O0AA -177.1(13) . . . . ?
La1 O1AA C2AA N1 66(2) . . . . ?
C3AA N1 C2AA O1AA 47(2) . . . . ?
C4AA N1 C2AA O1AA -163.6(14) . . . . ?
C7AB C6AB C00M C49A 0.0 . . . . ?
C7AB C6AB C00M C00T -176.8(11) . . . . ?
C01O C00T C00M C49A -113.4(9) . . . . ?
C01W C00T C00M C49A 68.5(9) . . . . ?
C01O C00T C00M C6AB 63.4(11) . . . . ?
C01W C00T C00M C6AB -114.7(9) . . . . ?
C6AB C00M C49A C48A 0.0 . . . . ?
C00T C00M C49A C48A 176.9(11) . . . . ?
C00M C49A C48A C5 0.0 . . . . ?
C6AA C7AA C5 C1 -179.6(18) . . . . ?
C6AA C7AA C5 C48 -4(3) . . . . ?
C49A C48A C5 C7AB 0.0 . . . . ?
C49A C48A C5 C1 179.8(8) . . . . ?
C49 C48 C5 C7AA 2(2) . . . . ?
C49 C48 C5 C1 178.5(16) . . . . ?
C48A C5 C7AB C6AB 0.0 . . . . ?
C1 C5 C7AB C6AB -179.8(9) . . . . ?
C00M C6AB C7AB C5 0.0 . . . . ?
C48A C5 C1 O7 -22(2) . . . . ?
C7AB C5 C1 O7 157.9(19) . . . . ?
C7AA C5 C1 O3 20(2) . . . . ?
C48 C5 C1 O3 -155.3(17) . . . . ?
C7AA C5 C1 O2AA -171.5(16) . . . . ?
C48 C5 C1 O2AA 12.9(19) . . . . ?
C48A C5 C1 O2 172.6(10) . . . . ?
C7AB C5 C1 O2 -7.6(15) . . . . ?
O7 C1 O2 La1 16.5(19) . . . . ?
C5 C1 O2 La1 -176.9(9) . . . . ?
O2AA C1 O3 La1 17(2) . . . . ?
C5 C1 O3 La1 -176.3(11) . . . . ?
O3 C1 O2AA La1 -17(2) . . . . ?
C5 C1 O2AA La1 175.7(11) . . . . ?
O2 C1 O7 La1 -16.8(19) . . . . ?
C5 C1 O7 La1 177.9(11) . . . . ?
O8 C34 O3AA La1 39.5(12) . . . 2_645 ?
C25 C34 O3AA La1 -174.9(8) . . . 2_645 ?
C26 C30 C2 C30 0.5(6) . . . 2_655 ?
C26 C30 C2 C16 -179.5(6) . . . . ?
C23 C16 C2 C30 99.7(6) 2_655 . . . ?
C23 C16 C2 C30 -80.3(6) . . . . ?
C23 C16 C2 C30 -80.3(6) 2_655 . . 2_655 ?
C23 C16 C2 C30 99.7(6) . . . 2_655 ?
