#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:13:36 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153102 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/11/7221130.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_7221130
loop_
_publ_author_name
'Ling, Irene'
'Sobolev, Alexandre N.'
'Sabah, Karem'
'Hashim, Rauzah'
_publ_section_title
;
 Efficient packing of long flexible bis-imidazolium cations in the
 ubiquitous bilayers of their p-sulfonatocalixarene salts
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5841
_journal_paper_doi               10.1039/C5CE00994D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C28 H33 La O23 S4, C28 H19 O16 S4, 2(C24 H20 P), 2.5(C30 H32 N4 O2), 8(H2 O)'
_chemical_formula_sum            'C179 H188 La N10 O52 P2 S8'
_chemical_formula_weight         3768.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.553(5)
_cell_angle_beta                 100.514(4)
_cell_angle_gamma                106.892(5)
_cell_formula_units_Z            1
_cell_length_a                   12.7595(6)
_cell_length_b                   18.6525(12)
_cell_length_c                   20.5628(12)
_cell_measurement_temperature    100(2)
_cell_volume                     4558.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0156247
_diffrn_orient_matrix_UB_12      -0.0225891
_diffrn_orient_matrix_UB_13      -0.0756768
_diffrn_orient_matrix_UB_21      -0.0417613
_diffrn_orient_matrix_UB_22      -0.0841165
_diffrn_orient_matrix_UB_23      0.0087480
_diffrn_orient_matrix_UB_31      -0.1212449
_diffrn_orient_matrix_UB_32      0.0029948
_diffrn_orient_matrix_UB_33      -0.0108707
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_av_unetI/netI     0.1605
_diffrn_reflns_laue_measured_fraction_full 0.985
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44919
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.423
_diffrn_reflns_theta_max         67.423
_diffrn_reflns_theta_min         3.094
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       needle
_exptl_crystal_F_000             1963
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         16158
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.2533
_refine_ls_R_factor_gt           0.1607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3545
_refine_ls_wR_factor_ref         0.4141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6453
_reflns_number_total             16158
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00994d2.cif
_cod_data_source_block           140612a_w
_cod_depositor_comments
'Adding full bibliography for 7221129--7221132.cif.'
_cod_database_code               7221130
_shelx_shelxl_version_number     2014/7
_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   0.318
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
La1 La 1.00563(17) 0.51932(12) 0.45833(9) 0.1022(6) Uani 0.5 1 d . . P . .
O01W O 0.8221(10) 0.5226(7) 0.4823(6) 0.130(4) Uani 1 1 d . U . . .
O02W O 0.9234(16) 0.4000(10) 0.4155(10) 0.212(8) Uani 1 1 d . . . . .
O03W O 1.2041(16) 0.6272(10) 0.4316(9) 0.197(7) Uani 1 1 d . U . . .
O04W O 0.5486(16) 0.1128(12) 0.5115(10) 0.108(6) Uiso 0.5 1 d . . P A 1
O05W O 0.6799(15) 0.0542(11) 0.4521(10) 0.099(5) Uiso 0.5 1 d . . P B 1
O06W O 0.4919(17) -0.0428(12) 0.3754(11) 0.110(6) Uiso 0.5 1 d . . P C 1
O07W O 0.6548(19) 0.2451(13) 0.4789(12) 0.126(7) Uiso 0.5 1 d . . P D 1
O08W O 0.9897(18) 0.6524(12) 0.4604(11) 0.115(6) Uiso 0.5 1 d . . P E 2
O09W O 0.8663(19) 0.7060(14) 0.5359(13) 0.123(7) Uiso 0.5 1 d . . P F 2
O10W O 1.094(2) 0.7742(15) 0.3975(15) 0.131(8) Uiso 0.5 1 d . . P G 2
O11W O 1.075(3) -0.1217(19) 1.1340(18) 0.138(13) Uiso 0.5 1 d . . P H 2
O12W O 0.925(4) -0.042(2) 0.958(2) 0.20(2) Uiso 0.5 1 d . . P I 2
O1 O 0.4988(8) 0.3242(5) 0.1011(4) 0.101(3) Uani 1 1 d D . . . .
C10 C 0.4081(10) 0.4358(8) 0.1523(7) 0.094(4) Uani 1 1 d . . . . .
H10A H 0.3808 0.4096 0.1057 0.113 Uiso 1 1 calc R U . . .
H10B H 0.4075 0.4887 0.1520 0.113 Uiso 1 1 calc R U . . .
C11 C 0.5667(11) 0.3786(7) 0.1527(6) 0.089(4) Uani 1 1 d D . . . .
C12 C 0.6713(13) 0.3749(9) 0.1794(7) 0.098(4) Uani 1 1 d . . . . .
C13 C 0.7407(11) 0.4309(9) 0.2307(7) 0.090(4) Uani 1 1 d . . . . .
H13 H 0.8133 0.4290 0.2497 0.108 Uiso 1 1 calc R U . . .
C14 C 0.7051(11) 0.4892(9) 0.2541(6) 0.090(4) Uani 1 1 d . . . . .
C15 C 0.5984(10) 0.4931(8) 0.2269(6) 0.086(3) Uani 1 1 d . . . . .
H15 H 0.5753 0.5344 0.2420 0.103 Uiso 1 1 calc R U . . .
C16 C 0.5264(10) 0.4355(8) 0.1775(6) 0.086(4) Uani 1 1 d . . . . .
S1 S 0.7936(3) 0.5622(2) 0.31841(17) 0.0968(11) Uani 1 1 d . . . . .
O11 O 0.8911(12) 0.5361(8) 0.3417(7) 0.150(3) Uani 1 1 d . U . . .
O12 O 0.8216(12) 0.6249(8) 0.2889(7) 0.150(3) Uani 1 1 d . U . . .
O13 O 0.7331(8) 0.5656(5) 0.3696(5) 0.099(3) Uani 1 1 d . U . . .
O2 O 0.5102(9) 0.1884(7) 0.1347(5) 0.115(3) Uani 1 1 d D . . . .
C20 C 0.7131(15) 0.3091(10) 0.1557(9) 0.118(5) Uani 1 1 d . . . . .
H20A H 0.6726 0.2870 0.1093 0.142 Uiso 1 1 calc R U . . .
H20B H 0.7941 0.3288 0.1560 0.142 Uiso 1 1 calc R U . . .
C21 C 0.5909(12) 0.1911(9) 0.1895(7) 0.103(4) Uani 1 1 d D . . . .
C22 C 0.5685(13) 0.1348(9) 0.2324(9) 0.114(5) Uani 1 1 d . . . . .
C23 C 0.6509(14) 0.1411(10) 0.2882(9) 0.127(6) Uani 1 1 d . . . . .
H23 H 0.6354 0.1075 0.3201 0.153 Uiso 1 1 calc R U . . .
C24 C 0.7550(14) 0.1947(10) 0.2990(9) 0.114(5) Uani 1 1 d . . . . .
C25 C 0.7728(13) 0.2487(9) 0.2560(7) 0.106(4) Uani 1 1 d . . . . .
H25 H 0.8429 0.2877 0.2650 0.127 Uiso 1 1 calc R U . . .
C26 C 0.6934(14) 0.2479(9) 0.2013(7) 0.099(4) Uani 1 1 d . . . . .
S2 S 0.8587(4) 0.1986(3) 0.3693(2) 0.1238(15) Uani 1 1 d . . . . .
O21 O 0.8349(13) 0.1245(8) 0.3883(7) 0.159(5) Uani 1 1 d . U . . .
O22 O 0.9619(12) 0.2263(11) 0.3507(8) 0.196(7) Uani 1 1 d . U . . .
O23 O 0.8415(12) 0.2461(8) 0.4204(7) 0.153(5) Uani 1 1 d . U . . .
O3 O 0.3171(8) 0.1555(5) 0.1564(5) 0.112(3) Uani 1 1 d D . . . .
C30 C 0.4510(14) 0.0732(9) 0.2208(9) 0.119(5) Uani 1 1 d . U . . .
H30A H 0.4196 0.0601 0.1722 0.143 Uiso 1 1 calc R U . . .
H30B H 0.4614 0.0270 0.2379 0.143 Uiso 1 1 calc R U . . .
C31 C 0.3002(13) 0.1375(9) 0.2183(6) 0.107(4) Uani 1 1 d D U . . .
C32 C 0.2227(13) 0.1568(9) 0.2461(8) 0.104(4) Uani 1 1 d . U . . .
C33 C 0.2065(14) 0.1405(9) 0.3093(8) 0.119(5) Uani 1 1 d . U . . .
H33 H 0.1538 0.1566 0.3288 0.142 Uiso 1 1 calc R U . . .
C34 C 0.2702(11) 0.0998(7) 0.3429(8) 0.109(4) Uani 1 1 d D U . . .
C35 C 0.3538(13) 0.0790(8) 0.3148(8) 0.109(4) Uani 1 1 d . U . . .
H35 H 0.3989 0.0534 0.3392 0.131 Uiso 1 1 calc R U . . .
C36 C 0.3687(13) 0.0958(9) 0.2529(9) 0.109(4) Uani 1 1 d . U . . .
S3 S 0.2494(5) 0.0775(3) 0.4230(3) 0.167(3) Uani 1 1 d D . . . .
O31 O 0.2754(12) 0.1523(7) 0.4651(7) 0.149(4) Uiso 0.75 1 d D . P J 1
O32 O 0.1276(9) 0.0307(8) 0.4105(7) 0.149(4) Uiso 0.75 1 d D . P J 1
O33 O 0.3287(11) 0.0344(8) 0.4437(7) 0.149(4) Uiso 0.75 1 d D . P J 1
O34 O 0.334(2) 0.1415(13) 0.4711(7) 0.149(4) Uiso 0.25 1 d D . P J 2
O35 O 0.1299(14) 0.073(2) 0.4221(11) 0.149(4) Uiso 0.25 1 d D . P J 2
O36 O 0.271(3) 0.0030(12) 0.4269(11) 0.149(4) Uiso 0.25 1 d D . P J 2
O4 O 0.2839(8) 0.2771(6) 0.1269(5) 0.107(3) Uani 1 1 d D . . . .
C40 C 0.1468(11) 0.1981(8) 0.2121(7) 0.102(4) Uani 1 1 d . . . . .
H40A H 0.0759 0.1852 0.2282 0.122 Uiso 1 1 calc R U . . .
H40B H 0.1282 0.1818 0.1633 0.122 Uiso 1 1 calc R U . . .
C41 C 0.2757(10) 0.3190(8) 0.1827(6) 0.094(4) Uani 1 1 d D . . . .
C42 C 0.3283(11) 0.3963(8) 0.1958(7) 0.095(4) Uani 1 1 d . . . . .
C43 C 0.3157(14) 0.4382(10) 0.2477(7) 0.114(5) Uani 1 1 d . . . . .
H43 H 0.3551 0.4909 0.2571 0.136 Uiso 1 1 calc R U . . .
C44 C 0.2434(13) 0.4038(10) 0.2885(7) 0.110(4) Uani 1 1 d . U . . .
C45 C 0.1949(13) 0.3268(9) 0.2787(8) 0.115(5) Uani 1 1 d . . . . .
H45 H 0.1538 0.3037 0.3098 0.138 Uiso 1 1 calc R U . . .
C46 C 0.2041(11) 0.2837(9) 0.2268(7) 0.102(5) Uani 1 1 d . . . . .
S4 S 0.2160(6) 0.4603(4) 0.3550(3) 0.158(2) Uani 1 1 d . . . . .
O41 O 0.2731(15) 0.5371(9) 0.3526(8) 0.172(5) Uani 1 1 d . U . . .
O42 O 0.0781(17) 0.4423(11) 0.3403(10) 0.206(7) Uani 1 1 d . U . . .
O43 O 0.2627(14) 0.4281(9) 0.4042(9) 0.193(7) Uani 1 1 d . U . . .
P1 P 0.1385(2) 0.40206(18) 0.95164(15) 0.0722(7) Uani 1 1 d . . . . .
C111 C 0.2182(8) 0.3467(6) 0.9265(6) 0.070(3) Uani 1 1 d . . . . .
C112 C 0.2425(9) 0.3487(7) 0.8611(6) 0.074(3) Uani 1 1 d . . . . .
H112 H 0.2161 0.3799 0.8322 0.089 Uiso 1 1 calc R U . . .
C113 C 0.3054(10) 0.3046(7) 0.8401(7) 0.084(3) Uani 1 1 d . . . . .
H113 H 0.3193 0.3050 0.7963 0.101 Uiso 1 1 calc R U . . .
C114 C 0.3473(10) 0.2609(7) 0.8817(7) 0.088(4) Uani 1 1 d . . . . .
H114 H 0.3917 0.2324 0.8673 0.106 Uiso 1 1 calc R U . . .
C115 C 0.3241(9) 0.2584(7) 0.9453(6) 0.079(3) Uani 1 1 d . . . . .
H115 H 0.3519 0.2272 0.9738 0.095 Uiso 1 1 calc R U . . .
C116 C 0.2604(9) 0.3011(7) 0.9679(7) 0.080(3) Uani 1 1 d . . . . .
H116 H 0.2460 0.2991 1.0115 0.096 Uiso 1 1 calc R U . . .
C121 C 0.2277(8) 0.4976(7) 0.9779(5) 0.069(3) Uani 1 1 d . . . . .
C122 C 0.3440(9) 0.5130(7) 1.0022(6) 0.078(3) Uani 1 1 d . . . . .
H122 H 0.3762 0.4730 1.0025 0.093 Uiso 1 1 calc R U . . .
C123 C 0.4108(10) 0.5868(7) 1.0256(6) 0.083(3) Uani 1 1 d . . . . .
H123 H 0.4883 0.5969 1.0443 0.099 Uiso 1 1 calc R U . . .
C124 C 0.3655(9) 0.6463(8) 1.0220(6) 0.083(3) Uani 1 1 d . . . . .
H124 H 0.4119 0.6971 1.0367 0.099 Uiso 1 1 calc R U . . .
C125 C 0.2520(10) 0.6302(7) 0.9966(6) 0.082(3) Uani 1 1 d . . . . .
H125 H 0.2205 0.6704 0.9933 0.098 Uiso 1 1 calc R U . . .
C126 C 0.1837(9) 0.5564(7) 0.9760(6) 0.079(3) Uani 1 1 d . . . . .
H126 H 0.1053 0.5464 0.9603 0.094 Uiso 1 1 calc R U . . .
C131 C 0.0262(9) 0.4033(6) 0.8871(6) 0.071(3) Uani 1 1 d . . . . .
C132 C 0.0488(10) 0.4419(7) 0.8327(6) 0.081(3) Uani 1 1 d . . . . .
H132 H 0.1241 0.4675 0.8309 0.097 Uiso 1 1 calc R U . . .
C133 C -0.0382(10) 0.4430(7) 0.7815(6) 0.087(3) Uani 1 1 d . . . . .
H133 H -0.0221 0.4699 0.7453 0.104 Uiso 1 1 calc R U . . .
C134 C -0.1496(11) 0.4045(8) 0.7831(7) 0.095(4) Uani 1 1 d . . . . .
H134 H -0.2091 0.4062 0.7484 0.114 Uiso 1 1 calc R U . . .
C135 C -0.1728(10) 0.3643(8) 0.8349(7) 0.093(4) Uani 1 1 d . . . . .
H135 H -0.2484 0.3373 0.8350 0.112 Uiso 1 1 calc R U . . .
C136 C -0.0891(10) 0.3625(7) 0.8863(6) 0.081(3) Uani 1 1 d . . . . .
H136 H -0.1070 0.3344 0.9215 0.097 Uiso 1 1 calc R U . . .
C141 C 0.0832(8) 0.3673(7) 1.0196(6) 0.074(3) Uani 1 1 d . . . . .
C142 C 0.0270(9) 0.2859(7) 1.0143(6) 0.080(3) Uani 1 1 d . . . . .
H142 H 0.0201 0.2532 0.9748 0.096 Uiso 1 1 calc R U . . .
C143 C -0.0148(9) 0.2579(7) 1.0658(6) 0.081(3) Uani 1 1 d . . . . .
H143 H -0.0523 0.2052 1.0621 0.097 Uiso 1 1 calc R U . . .
C144 C -0.0042(9) 0.3042(8) 1.1237(6) 0.081(3) Uani 1 1 d . . . . .
H144 H -0.0349 0.2832 1.1593 0.097 Uiso 1 1 calc R U . . .
C145 C 0.0498(10) 0.3801(8) 1.1305(6) 0.084(3) Uani 1 1 d . . . . .
H145 H 0.0564 0.4118 1.1706 0.101 Uiso 1 1 calc R U . . .
C146 C 0.0948(9) 0.4103(7) 1.0790(6) 0.079(3) Uani 1 1 d . . . . .
H146 H 0.1351 0.4628 1.0850 0.094 Uiso 1 1 calc R U . . .
C1A C 0.518(3) 0.2931(16) 0.3261(10) 0.222(13) Uani 1 1 d D U . . .
H1AA H 0.4573 0.2446 0.3148 0.333 Uiso 1 1 calc R U . . .
H1AB H 0.5075 0.3251 0.2914 0.333 Uiso 1 1 calc R U . . .
H1AC H 0.5902 0.2841 0.3290 0.333 Uiso 1 1 calc R U . . .
N1A N 0.5145(12) 0.3309(8) 0.3899(6) 0.114(4) Uani 1 1 d D U . . .
C2A C 0.4362(12) 0.3057(10) 0.4256(7) 0.135(7) Uani 1 1 d D . . . .
H2AA H 0.3720 0.2620 0.4142 0.162 Uiso 1 1 calc R U . . .
N2A N 0.4693(11) 0.3561(8) 0.4807(6) 0.127(5) Uani 1 1 d D . . . .
C3A C 0.559(2) 0.4110(16) 0.4755(13) 0.181(9) Uani 1 1 d D U . . .
H3AA H 0.5973 0.4538 0.5085 0.217 Uiso 1 1 calc R U . . .
C4A C 0.5873(19) 0.3980(11) 0.4173(12) 0.188(10) Uani 1 1 d D U . . .
H4AA H 0.6457 0.4292 0.3998 0.225 Uiso 1 1 calc R U . . .
C5A C 0.4154(19) 0.3590(14) 0.5375(8) 0.169(9) Uani 1 1 d D . . . .
H5AA H 0.3355 0.3282 0.5235 0.202 Uiso 1 1 calc R U . . .
H5AB H 0.4183 0.4120 0.5505 0.202 Uiso 1 1 calc R U . . .
C6A C 0.4694(13) 0.3306(8) 0.5981(6) 0.109(5) Uani 1 1 d D . . . .
C7A C 0.4854(12) 0.3716(8) 0.6604(6) 0.096(4) Uani 1 1 d D . . . .
H7AA H 0.4778 0.4209 0.6638 0.115 Uiso 1 1 calc R U . . .
C8A C 0.5131(12) 0.3400(7) 0.7182(7) 0.099(4) Uani 1 1 d D . . . .
H8AA H 0.5234 0.3675 0.7610 0.119 Uiso 1 1 calc R U . . .
C9A C 0.5254(11) 0.2681(7) 0.7125(5) 0.100(5) Uani 1 1 d D . . . .
C10A C 0.5176(17) 0.2272(10) 0.6510(6) 0.136(6) Uani 1 1 d D . . . .
H10C H 0.5332 0.1804 0.6478 0.163 Uiso 1 1 calc R U . . .
C11A C 0.4854(19) 0.2595(9) 0.5945(8) 0.142(7) Uani 1 1 d D . . . .
H11A H 0.4740 0.2317 0.5516 0.170 Uiso 1 1 calc R U . . .
O1A O 0.5487(7) 0.2390(5) 0.7728(4) 0.098(3) Uani 1 1 d D . . . .
C12A C 0.5393(13) 0.1613(6) 0.7699(6) 0.101(4) Uani 1 1 d D . . . .
H12A H 0.5914 0.1492 0.7437 0.121 Uiso 1 1 calc R U . . .
H12B H 0.4619 0.1298 0.7482 0.121 Uiso 1 1 calc R U . . .
C13A C 0.5686(8) 0.1459(7) 0.8404(5) 0.084(3) Uani 1 1 d D . . . .
C14A C 0.4898(9) 0.1061(8) 0.8739(6) 0.091(4) Uani 1 1 d D . . . .
H14A H 0.4139 0.0845 0.8506 0.109 Uiso 1 1 calc R U . . .
C15A C 0.5193(8) 0.0972(7) 0.9404(6) 0.092(4) Uani 1 1 d D . . . .
H15A H 0.4633 0.0728 0.9630 0.110 Uiso 1 1 calc R U . . .
C15B C 0.6810(9) 0.1742(7) 0.8738(5) 0.092(4) Uani 1 1 d D . . . .
H15B H 0.7367 0.2004 0.8518 0.111 Uiso 1 1 calc R U . . .
C14B C 0.7097(9) 0.1632(7) 0.9399(5) 0.085(3) Uani 1 1 d D . . . .
H14B H 0.7861 0.1832 0.9627 0.102 Uiso 1 1 calc R U . . .
C13B C 0.6317(8) 0.1243(7) 0.9739(5) 0.083(3) Uani 1 1 d D . . . .
C12B C 0.6686(11) 0.1122(7) 1.0445(6) 0.092(4) Uani 1 1 d D . . . .
H12C H 0.7269 0.1582 1.0700 0.111 Uiso 1 1 calc R U . . .
H12D H 0.6044 0.1000 1.0668 0.111 Uiso 1 1 calc R U . . .
O1B O 0.7124(7) 0.0509(5) 1.0406(4) 0.092(2) Uani 1 1 d D . . . .
C11B C 0.8605(12) 0.0621(9) 1.2162(7) 0.114(5) Uani 1 1 d D . . . .
H11B H 0.8842 0.0945 1.2577 0.137 Uiso 1 1 calc R U . . .
C10B C 0.7987(11) 0.0813(8) 1.1605(6) 0.111(5) Uani 1 1 d D . . . .
H10D H 0.7779 0.1261 1.1641 0.133 Uiso 1 1 calc R U . . .
C9B C 0.7681(10) 0.0339(7) 1.1000(5) 0.097(4) Uani 1 1 d D . . . .
C8B C 0.7954(11) -0.0331(7) 1.0941(7) 0.095(4) Uani 1 1 d D . . . .
H8BA H 0.7745 -0.0646 1.0522 0.114 Uiso 1 1 calc R U . . .
C7B C 0.8532(11) -0.0534(8) 1.1497(6) 0.106(5) Uani 1 1 d D . . . .
H7BA H 0.8699 -0.0999 1.1468 0.127 Uiso 1 1 calc R U . . .
C6B C 0.8865(11) -0.0050(9) 1.2099(6) 0.104(5) Uani 1 1 d D . . . .
C5B C 0.9558(11) -0.0217(10) 1.2718(7) 0.130(6) Uani 1 1 d D U . . .
H5BA H 1.0062 -0.0489 1.2582 0.156 Uiso 1 1 calc R U . . .
H5BB H 1.0030 0.0265 1.2999 0.156 Uiso 1 1 calc R U . . .
C4B C 0.7651(14) -0.1003(12) 1.3781(9) 0.140(6) Uani 1 1 d D U . . .
H4BA H 0.7158 -0.0999 1.4075 0.167 Uiso 1 1 calc R U . . .
C3B C 0.8227(15) -0.0438(11) 1.3500(8) 0.131(6) Uani 1 1 d D . . . .
H3BA H 0.8208 0.0068 1.3566 0.157 Uiso 1 1 calc R U . . .
N2B N 0.8840(9) -0.0677(9) 1.3107(6) 0.117(4) Uani 1 1 d D . . . .
C2B C 0.8669(16) -0.1412(10) 1.3124(9) 0.203(11) Uani 1 1 d D U . . .
H2BA H 0.8977 -0.1740 1.2900 0.244 Uiso 1 1 calc R U . . .
N1B N 0.7958(14) -0.1578(11) 1.3534(8) 0.221(11) Uani 1 1 d D . . . .
C1B C 0.760(3) -0.2362(14) 1.366(2) 0.41(3) Uani 1 1 d D U . . .
H1BA H 0.7102 -0.2420 1.3963 0.610 Uiso 1 1 d . U . . .
H1BB H 0.7238 -0.2697 1.3251 0.610 Uiso 1 1 d . U . . .
H1BC H 0.8245 -0.2498 1.3864 0.610 Uiso 1 1 d . U . . .
C1C C 1.137(2) 0.256(3) 0.4849(16) 0.21(3) Uiso 0.5 1 d D . P K 1
H1CA H 1.1543 0.3098 0.4891 0.318 Uiso 0.5 1 d . U P L 1
H1CB H 1.2028 0.2422 0.5017 0.318 Uiso 0.5 1 d . U P M 1
H1CC H 1.1106 0.2342 0.4387 0.318 Uiso 0.5 1 d . U P N 1
N1C N 1.0506(13) 0.2229(12) 0.5214(9) 0.136(10) Uiso 0.5 1 d DG . P K 1
C2C C 0.9965(16) 0.2563(9) 0.5577(9) 0.104(8) Uiso 0.5 1 d DG . P K 1
H2CA H 1.0071 0.3091 0.5654 0.125 Uiso 0.5 1 calc R U P K 1
N2C N 0.9249(12) 0.2025(11) 0.5813(6) 0.094(7) Uiso 0.5 1 d DG . P K 1
C3C C 0.9347(15) 0.1358(9) 0.5596(9) 0.089(7) Uiso 0.5 1 d DG . P K 1
H3CA H 0.8936 0.0878 0.5688 0.107 Uiso 0.5 1 calc R U P K 1
C4C C 1.0124(15) 0.1484(11) 0.5225(9) 0.101(8) Uiso 0.5 1 d DG . P K 1
H4CA H 1.0363 0.1110 0.5008 0.121 Uiso 0.5 1 calc R U P K 1
C5C C 0.851(2) 0.2191(17) 0.6239(9) 0.102(9) Uiso 0.5 1 d D . P K 1
H5CA H 0.7721 0.1928 0.6004 0.123 Uiso 0.5 1 calc R U P K 1
H5CB H 0.8612 0.2742 0.6278 0.123 Uiso 0.5 1 calc R U P K 1
C6C C 0.8658(13) 0.1978(8) 0.6939(7) 0.063(5) Uiso 0.5 1 d D . P K 1
C7C C 0.9560(13) 0.2372(9) 0.7461(6) 0.056(4) Uiso 0.5 1 d D . P K 1
H7CA H 1.0057 0.2838 0.7398 0.067 Uiso 0.5 1 calc R U P K 1
C8C C 0.9755(11) 0.2106(7) 0.8068(6) 0.039(3) Uiso 0.5 1 d D . P K 1
H8CA H 1.0363 0.2398 0.8417 0.046 Uiso 0.5 1 calc R U P K 1
C9C C 0.9062(10) 0.1412(6) 0.8166(6) 0.036(3) Uiso 0.5 1 d D . P K 1
C10C C 0.8136(11) 0.1001(8) 0.7664(6) 0.045(4) Uiso 0.5 1 d D . P K 1
H10E H 0.7624 0.0542 0.7730 0.054 Uiso 0.5 1 calc R U P K 1
C11C C 0.7997(13) 0.1295(8) 0.7063(7) 0.051(4) Uiso 0.5 1 d D . P K 1
H11C H 0.7399 0.1001 0.6710 0.062 Uiso 0.5 1 calc R U P K 1
O1C O 0.9322(14) 0.1194(8) 0.8804(7) 0.055(5) Uiso 0.5 1 d D . P K 1
C12C C 0.8760(11) 0.0438(7) 0.8860(7) 0.041(3) Uiso 0.5 1 d D . P K 1
H12E H 0.8724 0.0098 0.8456 0.049 Uiso 0.5 1 calc R U P K 1
H12F H 0.7985 0.0383 0.8911 0.049 Uiso 0.5 1 calc R U P K 1
C13C C 0.9414(12) 0.0244(8) 0.9463(7) 0.040(3) Uiso 0.5 1 d D . P K 1
C14C C 0.915(2) -0.0525(10) 0.9538(11) 0.065(7) Uiso 0.5 1 d D . P K 1
H14C H 0.8560 -0.0890 0.9222 0.078 Uiso 0.5 1 calc R U P K 1
C15C C 0.9744(12) -0.0754(9) 1.0080(7) 0.043(4) Uiso 0.5 1 d D . P K 1
H15C H 0.9557 -0.1275 1.0128 0.052 Uiso 0.5 1 calc R U P K 1
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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
La1 La1 O02W 83.3(5) 2_766 .
La1 La1 O01W 72.9(3) 2_766 .
O02W La1 O01W 87.9(7) . .
La1 La1 O08W 112.8(5) 2_766 .
O02W La1 O08W 144.7(7) . .
O01W La1 O08W 69.0(6) . .
La1 La1 O11 145.1(3) 2_766 .
O02W La1 O11 80.1(5) . .
O01W La1 O11 76.0(4) . .
O08W La1 O11 68.9(6) . .
La1 La1 O01W 63.5(3) 2_766 2_766
O02W La1 O01W 87.2(6) . 2_766
O01W La1 O01W 136.4(2) . 2_766
O08W La1 O01W 128.0(6) . 2_766
O11 La1 O01W 144.9(4) . 2_766
La1 La1 O02W 52.6(4) 2_766 2_766
O02W La1 O02W 135.9(4) . 2_766
O01W La1 O02W 79.8(5) . 2_766
O08W La1 O02W 67.6(6) . 2_766
O11 La1 O02W 135.4(5) . 2_766
O01W La1 O02W 74.2(5) 2_766 2_766
La1 La1 O03W 125.5(3) 2_766 .
O02W La1 O03W 129.3(7) . .
O01W La1 O03W 136.7(4) . .
O08W La1 O03W 67.7(6) . .
O11 La1 O03W 88.3(4) . .
O01W La1 O03W 74.8(4) 2_766 .
O02W La1 O03W 84.2(5) 2_766 .
La1 O01W La1 43.6(2) . 2_766
La1 O02W La1 44.1(4) . 2_766
C16 C10 C42 111.9(10) . .
C16 C10 H10A 109.2 . .
C42 C10 H10A 109.2 . .
C16 C10 H10B 109.2 . .
C42 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C12 C11 O1 118.8(14) . .
C12 C11 C16 121.9(11) . .
O1 C11 C16 119.3(12) . .
C11 C12 C13 118.7(15) . .
C11 C12 C20 122.1(14) . .
C13 C12 C20 119.1(15) . .
C14 C13 C12 120.7(13) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 120.7(13) . .
C13 C14 S1 121.3(11) . .
C15 C14 S1 118.0(12) . .
C16 C15 C14 119.1(14) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C15 C16 C11 118.8(11) . .
C15 C16 C10 119.3(14) . .
C11 C16 C10 121.9(12) . .
O12 S1 O13 115.9(8) . .
O12 S1 O11 112.1(8) . .
O13 S1 O11 110.9(7) . .
O12 S1 C14 105.8(7) . .
O13 S1 C14 107.1(6) . .
O11 S1 C14 104.1(8) . .
S1 O11 La1 136.9(8) . .
C26 C20 C12 110.4(12) . .
C26 C20 H20A 109.6 . .
C12 C20 H20A 109.6 . .
C26 C20 H20B 109.6 . .
C12 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
O2 C21 C26 119.2(14) . .
O2 C21 C22 119.2(14) . .
C26 C21 C22 121.6(12) . .
C23 C22 C21 117.2(14) . .
C23 C22 C30 121.1(15) . .
C21 C22 C30 121.4(13) . .
C24 C23 C22 121.9(16) . .
C24 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
C23 C24 C25 118.6(15) . .
C23 C24 S2 120.3(13) . .
C25 C24 S2 120.9(13) . .
C26 C25 C24 122.5(15) . .
C26 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
C25 C26 C21 117.9(14) . .
C25 C26 C20 121.8(15) . .
C21 C26 C20 120.2(14) . .
O22 S2 O23 114.6(10) . .
O22 S2 O21 115.4(12) . .
O23 S2 O21 107.2(10) . .
O22 S2 C24 106.3(9) . .
O23 S2 C24 105.3(9) . .
O21 S2 C24 107.3(8) . .
C36 C30 C22 114.8(15) . .
C36 C30 H30A 108.6 . .
C22 C30 H30A 108.6 . .
C36 C30 H30B 108.6 . .
C22 C30 H30B 108.6 . .
H30A C30 H30B 107.5 . .
C32 C31 O3 121.8(15) . .
C32 C31 C36 120.5(13) . .
O3 C31 C36 117.7(15) . .
C31 C32 C33 122.3(16) . .
C31 C32 C40 123.2(14) . .
C33 C32 C40 114.5(16) . .
C32 C33 C34 118.0(18) . .
C32 C33 H33 121.0 . .
C34 C33 H33 121.0 . .
C33 C34 C35 120.9(16) . .
C33 C34 S3 118.7(13) . .
C35 C34 S3 120.4(11) . .
C36 C35 C34 120.1(15) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 118.0(17) . .
C35 C36 C30 122.2(16) . .
C31 C36 C30 119.8(15) . .
O33 S3 O31 114.6(6) . .
O34 S3 O36 113.8(7) . .
O34 S3 O35 114.0(7) . .
O36 S3 O35 113.7(7) . .
O33 S3 O32 113.8(6) . .
O31 S3 O32 113.3(6) . .
O33 S3 C34 104.5(6) . .
O34 S3 C34 104.6(7) . .
O31 S3 C34 105.0(6) . .
O36 S3 C34 104.6(7) . .
O35 S3 C34 104.8(6) . .
O32 S3 C34 104.2(6) . .
C32 C40 C46 110.6(10) . .
C32 C40 H40A 109.5 . .
C46 C40 H40A 109.5 . .
C32 C40 H40B 109.5 . .
C46 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
O4 C41 C42 120.8(12) . .
O4 C41 C46 120.6(13) . .
C42 C41 C46 118.5(13) . .
C43 C42 C41 121.3(14) . .
C43 C42 C10 118.2(13) . .
C41 C42 C10 120.4(14) . .
C42 C43 C44 119.6(15) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C45 C44 C43 120.0(16) . .
C45 C44 S4 119.4(13) . .
C43 C44 S4 120.6(13) . .
C46 C45 C44 121.5(15) . .
C46 C45 H45 119.2 . .
C44 C45 H45 119.2 . .
C45 C46 C41 118.7(14) . .
C45 C46 C40 123.2(13) . .
C41 C46 C40 118.1(15) . .
O43 S4 O41 116.2(11) . .
O43 S4 O42 117.5(12) . .
O41 S4 O42 112.2(10) . .
O43 S4 C44 94.6(10) . .
O41 S4 C44 107.6(9) . .
O42 S4 C44 106.2(10) . .
C111 P1 C141 109.4(6) . .
C111 P1 C131 113.2(6) . .
C141 P1 C131 108.7(5) . .
C111 P1 C121 109.0(5) . .
C141 P1 C121 108.8(6) . .
C131 P1 C121 107.7(5) . .
C116 C111 C112 118.2(11) . .
C116 C111 P1 122.7(10) . .
C112 C111 P1 119.0(9) . .
C113 C112 C111 119.8(11) . .
C113 C112 H112 120.1 . .
C111 C112 H112 120.1 . .
C114 C113 C112 121.2(13) . .
C114 C113 H113 119.4 . .
C112 C113 H113 119.4 . .
C113 C114 C115 119.6(14) . .
C113 C114 H114 120.2 . .
C115 C114 H114 120.2 . .
C114 C115 C116 121.0(12) . .
C114 C115 H115 119.5 . .
C116 C115 H115 119.5 . .
C111 C116 C115 120.3(12) . .
C111 C116 H116 119.9 . .
C115 C116 H116 119.9 . .
C126 C121 C122 119.3(11) . .
C126 C121 P1 120.5(8) . .
C122 C121 P1 120.2(10) . .
C123 C122 C121 119.5(12) . .
C123 C122 H122 120.3 . .
C121 C122 H122 120.3 . .
C122 C123 C124 120.7(11) . .
C122 C123 H123 119.7 . .
C124 C123 H123 119.7 . .
C125 C124 C123 118.9(11) . .
C125 C124 H124 120.6 . .
C123 C124 H124 120.6 . .
C124 C125 C126 120.9(12) . .
C124 C125 H125 119.5 . .
C126 C125 H125 119.5 . .
C121 C126 C125 120.7(10) . .
C121 C126 H126 119.7 . .
C125 C126 H126 119.7 . .
C132 C131 C136 117.8(10) . .
C132 C131 P1 119.9(9) . .
C136 C131 P1 122.2(9) . .
C133 C132 C131 120.6(11) . .
C133 C132 H132 119.7 . .
C131 C132 H132 119.7 . .
C132 C133 C134 120.2(12) . .
C132 C133 H133 119.9 . .
C134 C133 H133 119.9 . .
C135 C134 C133 119.8(12) . .
C135 C134 H134 120.1 . .
C133 C134 H134 120.1 . .
C136 C135 C134 121.4(12) . .
C136 C135 H135 119.3 . .
C134 C135 H135 119.3 . .
C135 C136 C131 120.1(11) . .
C135 C136 H136 120.0 . .
C131 C136 H136 120.0 . .
C146 C141 C142 117.0(11) . .
C146 C141 P1 124.6(9) . .
C142 C141 P1 118.3(10) . .
C143 C142 C141 119.4(12) . .
C143 C142 H142 120.3 . .
C141 C142 H142 120.3 . .
C142 C143 C144 121.2(12) . .
C142 C143 H143 119.4 . .
C144 C143 H143 119.4 . .
C145 C144 C143 120.7(12) . .
C145 C144 H144 119.7 . .
C143 C144 H144 119.7 . .
C144 C145 C146 119.6(12) . .
C144 C145 H145 120.2 . .
C146 C145 H145 120.2 . .
C141 C146 C145 122.2(12) . .
C141 C146 H146 118.9 . .
C145 C146 H146 118.9 . .
N1A C1A H1AA 109.5 . .
N1A C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
N1A C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C4A N1A C2A 112.6(16) . .
C4A N1A C1A 122.2(19) . .
C2A N1A C1A 125.2(17) . .
N2A C2A N1A 104.1(12) . .
N2A C2A H2AA 127.9 . .
N1A C2A H2AA 127.9 . .
C3A N2A C2A 109.2(15) . .
C3A N2A C5A 121.7(19) . .
C2A N2A C5A 128.9(17) . .
N2A C3A C4A 110(2) . .
N2A C3A H3AA 124.8 . .
C4A C3A H3AA 124.8 . .
N1A C4A C3A 103(2) . .
N1A C4A H4AA 128.3 . .
C3A C4A H4AA 128.3 . .
N2A C5A C6A 113.5(13) . .
N2A C5A H5AA 108.9 . .
C6A C5A H5AA 108.9 . .
N2A C5A H5AB 108.9 . .
C6A C5A H5AB 108.9 . .
H5AA C5A H5AB 107.7 . .
C7A C6A C11A 119.0(12) . .
C7A C6A C5A 117.7(13) . .
C11A C6A C5A 122.4(14) . .
C6A C7A C8A 119.6(12) . .
C6A C7A H7AA 120.2 . .
C8A C7A H7AA 120.2 . .
C9A C8A C7A 119.7(12) . .
C9A C8A H8AA 120.2 . .
C7A C8A H8AA 120.2 . .
C8A C9A C10A 122.5(11) . .
C8A C9A O1A 116.3(10) . .
C10A C9A O1A 121.2(11) . .
C9A C10A C11A 115.8(14) . .
C9A C10A H10C 122.1 . .
C11A C10A H10C 122.1 . .
C6A C11A C10A 123.1(15) . .
C6A C11A H11A 118.4 . .
C10A C11A H11A 118.4 . .
C9A O1A C12A 118.6(9) . .
O1A C12A C13A 107.3(10) . .
O1A C12A H12A 110.2 . .
C13A C12A H12A 110.2 . .
O1A C12A H12B 110.2 . .
C13A C12A H12B 110.2 . .
H12A C12A H12B 108.5 . .
C14A C13A C15B 118.9(10) . .
C14A C13A C12A 123.5(10) . .
C15B C13A C12A 117.6(10) . .
C15A C14A C13A 121.6(10) . .
C15A C14A H14A 119.2 . .
C13A C14A H14A 119.2 . .
C14A C15A C13B 119.8(10) . .
C14A C15A H15A 120.1 . .
C13B C15A H15A 120.1 . .
C14B C15B C13A 118.8(10) . .
C14B C15B H15B 120.6 . .
C13A C15B H15B 120.6 . .
C13B C14B C15B 122.7(10) . .
C13B C14B H14B 118.6 . .
C15B C14B H14B 118.6 . .
C14B C13B C15A 118.0(9) . .
C14B C13B C12B 120.1(9) . .
C15A C13B C12B 121.8(10) . .
O1B C12B C13B 106.2(10) . .
O1B C12B H12C 110.5 . .
C13B C12B H12C 110.5 . .
O1B C12B H12D 110.5 . .
C13B C12B H12D 110.5 . .
H12C C12B H12D 108.7 . .
C9B O1B C12B 118.4(9) . .
C6B C11B C10B 119.0(14) . .
C6B C11B H11B 120.5 . .
C10B C11B H11B 120.5 . .
C9B C10B C11B 119.2(13) . .
C9B C10B H10D 120.4 . .
C11B C10B H10D 120.4 . .
C10B C9B C8B 121.2(11) . .
C10B C9B O1B 123.2(11) . .
C8B C9B O1B 115.5(10) . .
C7B C8B C9B 119.6(12) . .
C7B C8B H8BA 120.2 . .
C9B C8B H8BA 120.2 . .
C8B C7B C6B 119.1(13) . .
C8B C7B H7BA 120.4 . .
C6B C7B H7BA 120.4 . .
C11B C6B C7B 121.8(12) . .
C11B C6B C5B 116.4(13) . .
C7B C6B C5B 121.8(13) . .
N2B C5B C6B 111.2(10) . .
N2B C5B H5BA 109.4 . .
C6B C5B H5BA 109.4 . .
N2B C5B H5BB 109.4 . .
C6B C5B H5BB 109.4 . .
H5BA C5B H5BB 108.0 . .
N1B C4B C3B 100.9(19) . .
N1B C4B H4BA 129.6 . .
C3B C4B H4BA 129.6 . .
C4B C3B N2B 111.5(18) . .
C4B C3B H3BA 124.2 . .
N2B C3B H3BA 124.2 . .
C2B N2B C3B 108.5(15) . .
C2B N2B C5B 124.9(18) . .
C3B N2B C5B 126.6(17) . .
N2B C2B N1B 103.1(17) . .
N2B C2B H2BA 128.5 . .
N1B C2B H2BA 128.5 . .
C4B N1B C2B 116.0(19) . .
C4B N1B C1B 127(3) . .
C2B N1B C1B 117(3) . .
N1B C1B H1BA 110.0 . .
N1B C1B H1BB 110.5 . .
H1BA C1B H1BB 109.7 . .
N1B C1B H1BC 109.7 . .
H1BA C1B H1BC 108.2 . .
H1BB C1B H1BC 108.7 . .
N1C C1C H1CA 111.1 . .
N1C C1C H1CB 109.0 . .
H1CA C1C H1CB 110.5 . .
N1C C1C H1CC 108.8 . .
H1CA C1C H1CC 110.0 . .
H1CB C1C H1CC 107.4 . .
C4C N1C C2C 108.0 . .
C4C N1C C1C 122(3) . .
C2C N1C C1C 130(3) . .
N1C C2C N2C 108.0 . .
N1C C2C H2CA 126.0 . .
N2C C2C H2CA 126.0 . .
C3C N2C C2C 108.0 . .
C3C N2C C5C 129.2(18) . .
C2C N2C C5C 122.8(18) . .
N2C C3C C4C 108.0 . .
N2C C3C H3CA 126.0 . .
C4C C3C H3CA 126.0 . .
N1C C4C C3C 108.0 . .
N1C C4C H4CA 126.0 . .
C3C C4C H4CA 126.0 . .
N2C C5C C6C 117.5(14) . .
N2C C5C H5CA 107.9 . .
C6C C5C H5CA 107.9 . .
N2C C5C H5CB 107.9 . .
C6C C5C H5CB 107.9 . .
H5CA C5C H5CB 107.2 . .
C11C C6C C7C 115.2(14) . .
C11C C6C C5C 120.1(16) . .
C7C C6C C5C 123.7(15) . .
C8C C7C C6C 122.3(14) . .
C8C C7C H7CA 118.9 . .
C6C C7C H7CA 118.9 . .
C7C C8C C9C 120.1(12) . .
C7C C8C H8CA 120.0 . .
C9C C8C H8CA 120.0 . .
C8C C9C C10C 120.0(11) . .
C8C C9C O1C 115.8(10) . .
C10C C9C O1C 124.1(11) . .
C11C C10C C9C 116.9(13) . .
C11C C10C H10E 121.6 . .
C9C C10C H10E 121.6 . .
C6C C11C C10C 125.4(14) . .
C6C C11C H11C 117.3 . .
C10C C11C H11C 117.3 . .
C12C O1C C9C 115.3(12) . .
O1C C12C C13C 106.8(11) . .
O1C C12C H12E 110.4 . .
C13C C12C H12E 110.4 . .
O1C C12C H12F 110.4 . .
C13C C12C H12F 110.4 . .
H12E C12C H12F 108.6 . .
C15C C13C C14C 118.9(11) 2_757 .
C15C C13C C12C 124.5(12) 2_757 .
C14C C13C C12C 116.5(12) . .
C15C C14C C13C 119.9(16) . .
C15C C14C H14C 120.1 . .
C13C C14C H14C 120.1 . .
C13C C15C C14C 121.2(14) 2_757 .
C13C C15C H15C 119.4 2_757 .
C14C C15C H15C 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 La1 1.924(4) 2_766
La1 O02W 2.197(19) .
La1 O01W 2.496(11) .
La1 O08W 2.55(2) .
La1 O11 2.662(14) .
La1 O01W 2.665(11) 2_766
La1 O02W 2.75(2) 2_766
La1 O03W 2.91(2) .
O01W La1 2.665(11) 2_766
O02W La1 2.75(2) 2_766
O1 C11 1.375(10) .
C10 C16 1.506(18) .
C10 C42 1.543(19) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.371(19) .
C11 C16 1.406(19) .
C12 C13 1.39(2) .
C12 C20 1.55(2) .
C13 C14 1.38(2) .
C13 H13 0.9500 .
C14 C15 1.399(18) .
C14 S1 1.776(14) .
C15 C16 1.394(17) .
C15 H15 0.9500 .
S1 O12 1.346(15) .
S1 O13 1.423(10) .
S1 O11 1.479(14) .
O2 C21 1.367(11) .
C20 C26 1.53(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.39(2) .
C21 C22 1.42(2) .
C22 C23 1.38(2) .
C22 C30 1.56(2) .
C23 C24 1.38(2) .
C23 H23 0.9500 .
C24 C25 1.39(2) .
C24 S2 1.752(17) .
C25 C26 1.37(2) .
C25 H25 0.9500 .
S2 O22 1.402(16) .
S2 O23 1.410(15) .
S2 O21 1.429(15) .
O3 C31 1.380(11) .
C30 C36 1.48(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.35(2) .
C31 C36 1.46(2) .
C32 C33 1.39(2) .
C32 C40 1.51(2) .
C33 C34 1.40(2) .
C33 H33 0.9500 .
C34 C35 1.43(2) .
C34 S3 1.779(17) .
C35 C36 1.37(2) .
C35 H35 0.9500 .
S3 O33 1.491(10) .
S3 O34 1.496(11) .
S3 O31 1.497(10) .
S3 O36 1.500(11) .
S3 O35 1.500(11) .
S3 O32 1.507(10) .
O4 C41 1.374(11) .
C40 C46 1.53(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.383(19) .
C41 C46 1.462(19) .
C42 C43 1.33(2) .
C43 C44 1.41(2) .
C43 H43 0.9500 .
C44 C45 1.37(2) .
C44 S4 1.806(17) .
C45 C46 1.33(2) .
C45 H45 0.9500 .
S4 O43 1.350(15) .
S4 O41 1.416(16) .
S4 O42 1.66(2) .
P1 C111 1.757(12) .
P1 C141 1.763(12) .
P1 C131 1.773(11) .
P1 C121 1.791(12) .
C111 C116 1.396(16) .
C111 C112 1.434(16) .
C112 C113 1.401(18) .
C112 H112 0.9500 .
C113 C114 1.371(18) .
C113 H113 0.9500 .
C114 C115 1.393(18) .
C114 H114 0.9500 .
C115 C116 1.403(18) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C121 C126 1.370(17) .
C121 C122 1.412(15) .
C122 C123 1.384(17) .
C122 H122 0.9500 .
C123 C124 1.394(18) .
C123 H123 0.9500 .
C124 C125 1.380(16) .
C124 H124 0.9500 .
C125 C126 1.382(17) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 C132 1.406(16) .
C131 C136 1.444(16) .
C132 C133 1.389(16) .
C132 H132 0.9500 .
C133 C134 1.402(19) .
C133 H133 0.9500 .
C134 C135 1.379(19) .
C134 H134 0.9500 .
C135 C136 1.369(17) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C141 C146 1.367(17) .
C141 C142 1.464(17) .
C142 C143 1.347(17) .
C142 H142 0.9500 .
C143 C144 1.376(18) .
C143 H143 0.9500 .
C144 C145 1.364(18) .
C144 H144 0.9500 .
C145 C146 1.378(17) .
C145 H145 0.9500 .
C146 H146 0.9500 .
C1A N1A 1.452(10) .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
N1A C4A 1.330(11) .
N1A C2A 1.344(11) .
C2A N2A 1.330(11) .
C2A H2AA 0.9500 .
N2A C3A 1.32(3) .
N2A C5A 1.466(9) .
C3A C4A 1.338(12) .
C3A H3AA 0.9500 .
C4A H4AA 0.9500 .
C5A C6A 1.520(14) .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C6A C7A 1.387(9) .
C6A C11A 1.399(9) .
C7A C8A 1.401(9) .
C7A H7AA 0.9500 .
C8A C9A 1.393(9) .
C8A H8AA 0.9500 .
C9A C10A 1.396(9) .
C9A O1A 1.409(9) .
C10A C11A 1.402(9) .
C10A H10C 0.9500 .
C11A H11A 0.9500 .
O1A C12A 1.415(9) .
C12A C13A 1.502(12) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.391(9) .
C13A C15B 1.397(9) .
C14A C15A 1.387(9) .
C14A H14A 0.9500 .
C15A C13B 1.396(9) .
C15A H15A 0.9500 .
C15B C14B 1.387(9) .
C15B H15B 0.9500 .
C14B C13B 1.387(9) .
C14B H14B 0.9500 .
C13B C12B 1.498(11) .
C12B O1B 1.413(9) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
O1B C9B 1.404(9) .
C11B C6B 1.386(9) .
C11B C10B 1.400(9) .
C11B H11B 0.9500 .
C10B C9B 1.389(9) .
C10B H10D 0.9500 .
C9B C8B 1.394(9) .
C8B C7B 1.386(9) .
C8B H8BA 0.9500 .
C7B C6B 1.392(9) .
C7B H7BA 0.9500 .
C6B C5B 1.521(14) .
C5B N2B 1.461(9) .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
C4B N1B 1.337(11) .
C4B C3B 1.337(12) .
C4B H4BA 0.9500 .
C3B N2B 1.36(2) .
C3B H3BA 0.9500 .
N2B C2B 1.329(11) .
C2B N1B 1.337(11) .
C2B H2BA 0.9500 .
N1B C1B 1.461(10) .
C1B H1BA 0.9597 .
C1B H1BB 0.9599 .
C1B H1BC 0.9604 .
C1C N1C 1.461(10) .
C1C H1CA 0.9596 .
C1C H1CB 0.9601 .
C1C H1CC 0.9603 .
N1C C4C 1.336(8) .
N1C C2C 1.336(8) .
C2C N2C 1.337(8) .
C2C H2CA 0.9500 .
N2C C3C 1.336(8) .
N2C C5C 1.480(10) .
C3C C4C 1.337(8) .
C3C H3CA 0.9500 .
C4C H4CA 0.9500 .
C5C C6C 1.517(15) .
C5C H5CA 0.9900 .
C5C H5CB 0.9900 .
C6C C11C 1.380(10) .
C6C C7C 1.396(10) .
C7C C8C 1.386(9) .
C7C H7CA 0.9500 .
C8C C9C 1.393(9) .
C8C H8CA 0.9500 .
C9C C10C 1.397(9) .
C9C O1C 1.414(9) .
C10C C11C 1.394(9) .
C10C H10E 0.9500 .
C11C H11C 0.9500 .
O1C C12C 1.409(10) .
C12C C13C 1.495(12) .
C12C H12E 0.9900 .
C12C H12F 0.9900 .
C13C C15C 1.36(2) 2_757
C13C C14C 1.403(10) .
C14C C15C 1.400(10) .
C14C H14C 0.9500 .
C15C C13C 1.36(2) 2_757
C15C H15C 0.9500 .
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_4
O1 C11 C12 C13 178.7(11) . .
C16 C11 C12 C13 -2.7(18) . .
O1 C11 C12 C20 -3.0(18) . .
C16 C11 C12 C20 175.6(12) . .
C11 C12 C13 C14 -0.1(18) . .
C20 C12 C13 C14 -178.4(12) . .
C12 C13 C14 C15 0.2(19) . .
C12 C13 C14 S1 -178.8(9) . .
C13 C14 C15 C16 2.5(18) . .
S1 C14 C15 C16 -178.5(9) . .
C14 C15 C16 C11 -5.2(17) . .
C14 C15 C16 C10 174.8(11) . .
C12 C11 C16 C15 5.4(18) . .
O1 C11 C16 C15 -176.0(11) . .
C12 C11 C16 C10 -174.6(11) . .
O1 C11 C16 C10 4.0(17) . .
C42 C10 C16 C15 -86.3(15) . .
C42 C10 C16 C11 93.7(15) . .
C13 C14 S1 O12 110.0(12) . .
C15 C14 S1 O12 -69.1(12) . .
C13 C14 S1 O13 -125.9(11) . .
C15 C14 S1 O13 55.1(12) . .
C13 C14 S1 O11 -8.4(13) . .
C15 C14 S1 O11 172.6(11) . .
O12 S1 O11 La1 116.4(12) . .
O13 S1 O11 La1 -14.9(13) . .
C14 S1 O11 La1 -129.7(10) . .
C11 C12 C20 C26 -95.5(17) . .
C13 C12 C20 C26 82.7(17) . .
O2 C21 C22 C23 -178.0(16) . .
C26 C21 C22 C23 3(3) . .
O2 C21 C22 C30 -4(3) . .
C26 C21 C22 C30 177.0(16) . .
C21 C22 C23 C24 -6(3) . .
C30 C22 C23 C24 179.6(18) . .
C22 C23 C24 C25 7(3) . .
C22 C23 C24 S2 -177.9(16) . .
C23 C24 C25 C26 -4(3) . .
S2 C24 C25 C26 -179.2(13) . .
C24 C25 C26 C21 1(2) . .
C24 C25 C26 C20 178.2(16) . .
O2 C21 C26 C25 -179.3(14) . .
C22 C21 C26 C25 0(2) . .
O2 C21 C26 C20 3(2) . .
C22 C21 C26 C20 -177.8(15) . .
C12 C20 C26 C25 -91.1(18) . .
C12 C20 C26 C21 86.2(19) . .
C23 C24 S2 O22 149.9(18) . .
C25 C24 S2 O22 -35.0(19) . .
C23 C24 S2 O23 -88.1(18) . .
C25 C24 S2 O23 87.0(17) . .
C23 C24 S2 O21 26(2) . .
C25 C24 S2 O21 -159.1(16) . .
C23 C22 C30 C36 86(2) . .
C21 C22 C30 C36 -87(2) . .
O3 C31 C32 C33 -178.4(13) . .
C36 C31 C32 C33 2(2) . .
O3 C31 C32 C40 1(2) . .
C36 C31 C32 C40 -178.3(13) . .
C31 C32 C33 C34 -3(2) . .
C40 C32 C33 C34 177.5(12) . .
C32 C33 C34 C35 3(2) . .
C32 C33 C34 S3 -179.2(11) . .
C33 C34 C35 C36 -3(2) . .
S3 C34 C35 C36 179.5(11) . .
C34 C35 C36 C31 2(2) . .
C34 C35 C36 C30 -177.9(14) . .
C32 C31 C36 C35 -2(2) . .
O3 C31 C36 C35 178.8(13) . .
C32 C31 C36 C30 178.2(14) . .
O3 C31 C36 C30 -1(2) . .
C22 C30 C36 C35 -94.0(18) . .
C22 C30 C36 C31 86.0(18) . .
C33 C34 S3 O33 179.7(12) . .
C35 C34 S3 O33 -2.8(13) . .
C33 C34 S3 O34 -92.2(19) . .
C35 C34 S3 O34 85.3(18) . .
C33 C34 S3 O31 -59.4(13) . .
C35 C34 S3 O31 118.2(12) . .
C33 C34 S3 O36 147.9(19) . .
C35 C34 S3 O36 -34.6(19) . .
C33 C34 S3 O35 28.0(19) . .
C35 C34 S3 O35 -154.5(18) . .
C33 C34 S3 O32 60.0(13) . .
C35 C34 S3 O32 -122.4(12) . .
C31 C32 C40 C46 -86.6(19) . .
C33 C32 C40 C46 92.9(16) . .
O4 C41 C42 C43 176.1(13) . .
C46 C41 C42 C43 1(2) . .
O4 C41 C42 C10 -6.9(19) . .
C46 C41 C42 C10 177.8(11) . .
C16 C10 C42 C43 89.7(17) . .
C16 C10 C42 C41 -87.4(15) . .
C41 C42 C43 C44 -3(2) . .
C10 C42 C43 C44 -179.9(13) . .
C42 C43 C44 C45 6(3) . .
C42 C43 C44 S4 -175.1(12) . .
C43 C44 C45 C46 -8(3) . .
S4 C44 C45 C46 173.7(13) . .
C44 C45 C46 C41 5(2) . .
C44 C45 C46 C40 -177.0(14) . .
O4 C41 C46 C45 -177.3(13) . .
C42 C41 C46 C45 -2(2) . .
O4 C41 C46 C40 4.9(19) . .
C42 C41 C46 C40 -179.7(12) . .
C32 C40 C46 C45 -90.2(19) . .
C32 C40 C46 C41 87.5(16) . .
C45 C44 S4 O43 62.4(17) . .
C43 C44 S4 O43 -116.4(16) . .
C45 C44 S4 O41 -178.3(15) . .
C43 C44 S4 O41 2.9(18) . .
C45 C44 S4 O42 -58.0(17) . .
C43 C44 S4 O42 123.3(15) . .
C141 P1 C111 C116 -19.7(11) . .
C131 P1 C111 C116 -141.0(9) . .
C121 P1 C111 C116 99.1(10) . .
C141 P1 C111 C112 161.1(8) . .
C131 P1 C111 C112 39.8(10) . .
C121 P1 C111 C112 -80.1(9) . .
C116 C111 C112 C113 1.1(15) . .
P1 C111 C112 C113 -179.6(8) . .
C111 C112 C113 C114 -1.9(17) . .
C112 C113 C114 C115 2.0(17) . .
C113 C114 C115 C116 -1.3(17) . .
C112 C111 C116 C115 -0.5(15) . .
P1 C111 C116 C115 -179.7(8) . .
C114 C115 C116 C111 0.5(16) . .
C111 P1 C121 C126 155.4(9) . .
C141 P1 C121 C126 -85.4(10) . .
C131 P1 C121 C126 32.2(11) . .
C111 P1 C121 C122 -26.0(11) . .
C141 P1 C121 C122 93.2(10) . .
C131 P1 C121 C122 -149.2(9) . .
C126 C121 C122 C123 2.0(17) . .
P1 C121 C122 C123 -176.6(9) . .
C121 C122 C123 C124 -3.5(18) . .
C122 C123 C124 C125 2.1(19) . .
C123 C124 C125 C126 1(2) . .
C122 C121 C126 C125 1.0(17) . .
P1 C121 C126 C125 179.5(10) . .
C124 C125 C126 C121 -2.4(19) . .
C111 P1 C131 C132 -70.4(11) . .
C141 P1 C131 C132 167.8(10) . .
C121 P1 C131 C132 50.2(11) . .
C111 P1 C131 C136 106.3(11) . .
C141 P1 C131 C136 -15.4(12) . .
C121 P1 C131 C136 -133.1(10) . .
C136 C131 C132 C133 2.6(19) . .
P1 C131 C132 C133 179.5(10) . .
C131 C132 C133 C134 -1(2) . .
C132 C133 C134 C135 -1(2) . .
C133 C134 C135 C136 2(2) . .
C134 C135 C136 C131 0(2) . .
C132 C131 C136 C135 -2.2(19) . .
P1 C131 C136 C135 -179.0(10) . .
C111 P1 C141 C146 127.3(10) . .
C131 P1 C141 C146 -108.6(10) . .
C121 P1 C141 C146 8.4(12) . .
C111 P1 C141 C142 -48.5(9) . .
C131 P1 C141 C142 75.5(10) . .
C121 P1 C141 C142 -167.5(8) . .
C146 C141 C142 C143 3.1(16) . .
P1 C141 C142 C143 179.3(9) . .
C141 C142 C143 C144 -0.9(18) . .
C142 C143 C144 C145 -0.4(18) . .
C143 C144 C145 C146 -0.4(18) . .
C142 C141 C146 C145 -4.0(17) . .
P1 C141 C146 C145 -179.9(9) . .
C144 C145 C146 C141 2.7(18) . .
C4A N1A C2A N2A -6(2) . .
C1A N1A C2A N2A 178(2) . .
N1A C2A N2A C3A 4(2) . .
N1A C2A N2A C5A 178.6(15) . .
C2A N2A C3A C4A 0(3) . .
C5A N2A C3A C4A -175.6(19) . .
C2A N1A C4A C3A 6(3) . .
C1A N1A C4A C3A -178(2) . .
N2A C3A C4A N1A -3(3) . .
C3A N2A C5A C6A -84(3) . .
C2A N2A C5A C6A 101(2) . .
N2A C5A C6A C7A 137.2(18) . .
N2A C5A C6A C11A -54(3) . .
C11A C6A C7A C8A -2(3) . .
C5A C6A C7A C8A 167.0(16) . .
C6A C7A C8A C9A 1(2) . .
C7A C8A C9A C10A 4(2) . .
C7A C8A C9A O1A -177.5(12) . .
C8A C9A C10A C11A -6(3) . .
O1A C9A C10A C11A 175.2(17) . .
C7A C6A C11A C10A 0(3) . .
C5A C6A C11A C10A -169(2) . .
C9A C10A C11A C6A 4(3) . .
C8A C9A O1A C12A 167.2(13) . .
C10A C9A O1A C12A -14(2) . .
C9A O1A C12A C13A 180.0(11) . .
O1A C12A C13A C14A 107.1(15) . .
O1A C12A C13A C15B -72.1(16) . .
C15B C13A C14A C15A 3(2) . .
C12A C13A C14A C15A -175.9(13) . .
C13A C14A C15A C13B -4(2) . .
C14A C13A C15B C14B -2(2) . .
C12A C13A C15B C14B 177.7(12) . .
C13A C15B C14B C13B 1(2) . .
C15B C14B C13B C15A -2(2) . .
C15B C14B C13B C12B 178.0(13) . .
C14A C15A C13B C14B 3(2) . .
C14A C15A C13B C12B -176.4(12) . .
C14B C13B C12B O1B -79.5(15) . .
C15A C13B C12B O1B 100.3(15) . .
C13B C12B O1B C9B 171.0(10) . .
C6B C11B C10B C9B -2(2) . .
C11B C10B C9B C8B 2(2) . .
C11B C10B C9B O1B -175.9(13) . .
C12B O1B C9B C10B -11.0(18) . .
C12B O1B C9B C8B 171.4(11) . .
C10B C9B C8B C7B 1(2) . .
O1B C9B C8B C7B 178.3(12) . .
C9B C8B C7B C6B -2(2) . .
C10B C11B C6B C7B 0(2) . .
C10B C11B C6B C5B 178.8(13) . .
C8B C7B C6B C11B 2(2) . .
C8B C7B C6B C5B -176.5(13) . .
C11B C6B C5B N2B 93.0(18) . .
C7B C6B C5B N2B -88.4(19) . .
N1B C4B C3B N2B 0.0(6) . .
C4B C3B N2B C2B 0.2(7) . .
C4B C3B N2B C5B 179.3(5) . .
C6B C5B N2B C2B 104.2(15) . .
C6B C5B N2B C3B -74.7(16) . .
C3B N2B C2B N1B -0.3(5) . .
C5B N2B C2B N1B -179.5(5) . .
C3B C4B N1B C2B -0.3(5) . .
C3B C4B N1B C1B 179.9(3) . .
N2B C2B N1B C4B 0.4(4) . .
N2B C2B N1B C1B -179.7(2) . .
C4C N1C C2C N2C 0.0 . .
C1C N1C C2C N2C 180.00(15) . .
N1C C2C N2C C3C 0.0 . .
N1C C2C N2C C5C 180.0(4) . .
C2C N2C C3C C4C 0.0 . .
C5C N2C C3C C4C -180.0(4) . .
C2C N1C C4C C3C 0.0 . .
C1C N1C C4C C3C -179.99(13) . .
N2C C3C C4C N1C 0.0 . .
C3C N2C C5C C6C 62(2) . .
C2C N2C C5C C6C -118(2) . .
N2C C5C C6C C11C -95(3) . .
N2C C5C C6C C7C 74(3) . .
C11C C6C C7C C8C -2(3) . .
C5C C6C C7C C8C -171.2(17) . .
C6C C7C C8C C9C 2(3) . .
C7C C8C C9C C10C -3(2) . .
C7C C8C C9C O1C -179.3(15) . .
C8C C9C C10C C11C 4(2) . .
O1C C9C C10C C11C 179.8(15) . .
C7C C6C C11C C10C 3(3) . .
C5C C6C C11C C10C 172.7(17) . .
C9C C10C C11C C6C -4(3) . .
C8C C9C O1C C12C -168.6(14) . .
C10C C9C O1C C12C 16(2) . .
C9C O1C C12C C13C 160.7(14) . .
O1C C12C C13C C15C 11(2) . 2_757
O1C C12C C13C C14C -167.0(19) . .
C15C C13C C14C C15C 0(3) 2_757 .
C12C C13C C14C C15C 178.1(19) . .
C13C C14C C15C C13C 0(4) . 2_757
