#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002136.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_7002136
loop_
_publ_author_name
'Albrecht, Markus'
'Yulia, Yeni'
'Exarchos, Anna'
'Nachev, Philipp'
'Fröhlich, Roland'
_publ_section_title
;
 1 : 1 vs. 2 : 1 coordination of pentadentate hydrazone-type ligands to
 lanthanide(iii) ions. Formation of cationic as well as dicationic
 complexes
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7421
_journal_page_last               7427
_journal_paper_doi               10.1039/b905049c
_journal_year                    2009
_chemical_formula_sum            'C54 H56 Br4 F9 La N10 O17 S3'
_chemical_formula_weight         1842.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'at O301 from difmap, others geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.985(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6299(4)
_cell_length_b                   16.7038(4)
_cell_length_c                   21.2816(6)
_cell_measurement_reflns_used    12242
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     7116.2(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.4636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         12499
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0740P)²+50.1277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                7607
_reflns_number_total             12499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905049c.txt
_cod_data_source_block           fro4513
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.67066(3) -0.24421(3) -0.18490(2) 0.03524(17) Uani 1 1 d . . .
O1A O 0.6458(3) -0.1334(4) -0.1089(3) 0.0483(17) Uani 1 1 d U . .
C2A C 0.6076(5) -0.0758(6) -0.1230(5) 0.046(2) Uani 1 1 d . . .
C21A C 0.5950(5) -0.0205(5) -0.0733(4) 0.042(2) Uani 1 1 d . . .
C22A C 0.6390(6) -0.0203(6) -0.0123(5) 0.056(3) Uani 1 1 d . . .
H22A H 0.6754 -0.0559 -0.0041 0.067 Uiso 1 1 calc R . .
C23A C 0.6309(7) 0.0304(7) 0.0368(6) 0.068(3) Uani 1 1 d . . .
H23A H 0.6610 0.0298 0.0778 0.081 Uiso 1 1 calc R . .
C24A C 0.5771(7) 0.0820(6) 0.0234(5) 0.060(3) Uani 1 1 d . . .
C25A C 0.5311(6) 0.0814(6) -0.0356(5) 0.061(3) Uani 1 1 d . . .
H25A H 0.4940 0.1157 -0.0431 0.074 Uiso 1 1 calc R . .
C26A C 0.5401(6) 0.0295(6) -0.0843(5) 0.056(3) Uani 1 1 d . . .
H26A H 0.5088 0.0287 -0.1245 0.068 Uiso 1 1 calc R . .
Br1A Br 0.56343(9) 0.15319(7) 0.08837(6) 0.0843(5) Uani 1 1 d . . .
N3A N 0.5772(4) -0.0612(5) -0.1853(4) 0.044(2) Uani 1 1 d . . .
H3A H 0.5501 -0.0210 -0.1965 0.053 Uiso 1 1 calc R . .
N4A N 0.5913(4) -0.1130(4) -0.2308(4) 0.0418(19) Uani 1 1 d . . .
C5A C 0.5610(5) -0.1031(6) -0.2898(5) 0.048(3) Uani 1 1 d . . .
H5A H 0.5307 -0.0607 -0.3023 0.057 Uiso 1 1 calc R . .
C6A C 0.5744(5) -0.1599(5) -0.3381(4) 0.039(2) Uani 1 1 d . . .
N7A N 0.6221(4) -0.2146(5) -0.3166(3) 0.0414(19) Uani 1 1 d . . .
C8A C 0.5381(5) -0.1575(6) -0.4014(5) 0.050(3) Uani 1 1 d . . .
H8A H 0.5050 -0.1182 -0.4144 0.060 Uiso 1 1 calc R . .
C9A C 0.5498(6) -0.2121(7) -0.4461(5) 0.053(3) Uani 1 1 d . . .
H9A H 0.5242 -0.2131 -0.4891 0.064 Uiso 1 1 calc R . .
C8B C 0.6021(5) -0.2658(6) -0.4235(5) 0.051(3) Uani 1 1 d . . .
H8B H 0.6135 -0.3028 -0.4523 0.061 Uiso 1 1 calc R . .
C6B C 0.6363(5) -0.2655(5) -0.3613(4) 0.043(2) Uani 1 1 d . . .
C5B C 0.6927(5) -0.3212(6) -0.3368(5) 0.049(3) Uani 1 1 d . . .
H5B H 0.7061 -0.3574 -0.3651 0.058 Uiso 1 1 calc R . .
N4B N 0.7229(4) -0.3195(4) -0.2769(4) 0.0400(19) Uani 1 1 d . . .
N3B N 0.7725(4) -0.3744(5) -0.2554(4) 0.051(2) Uani 1 1 d . . .
H3B H 0.7873 -0.4046 -0.2822 0.061 Uiso 1 1 calc R . .
C2B C 0.7974(5) -0.3796(6) -0.1911(5) 0.047(3) Uani 1 1 d . . .
C21B C 0.8502(5) -0.4395(6) -0.1662(5) 0.050(3) Uani 1 1 d . . .
C22B C 0.8832(6) -0.4815(8) -0.2046(6) 0.072(4) Uani 1 1 d . . .
H22B H 0.8716 -0.4730 -0.2496 0.086 Uiso 1 1 calc R . .
C23B C 0.9328(7) -0.5359(8) -0.1788(7) 0.080(4) Uani 1 1 d . . .
H23B H 0.9545 -0.5644 -0.2058 0.095 Uiso 1 1 calc R . .
C24B C 0.9496(7) -0.5475(8) -0.1148(7) 0.080(4) Uani 1 1 d . . .
C25B C 0.9171(7) -0.5089(9) -0.0740(7) 0.093(5) Uani 1 1 d . . .
H25B H 0.9273 -0.5204 -0.0294 0.112 Uiso 1 1 calc R . .
C26B C 0.8687(6) -0.4520(8) -0.1010(6) 0.076(4) Uani 1 1 d . . .
H26B H 0.8484 -0.4218 -0.0737 0.091 Uiso 1 1 calc R . .
Br1B Br 1.02102(11) -0.61823(12) -0.07798(10) 0.1376(9) Uani 1 1 d . . .
O1B O 0.7750(3) -0.3357(4) -0.1538(3) 0.0469(17) Uani 1 1 d U . .
O1C O 0.5447(3) -0.2648(4) -0.2280(3) 0.0481(17) Uani 1 1 d U . .
C2C C 0.5067(5) -0.3064(5) -0.2055(5) 0.043(2) Uani 1 1 d . . .
C21C C 0.4401(5) -0.3282(6) -0.2440(5) 0.042(2) Uani 1 1 d . . .
C22C C 0.3960(6) -0.3786(7) -0.2220(5) 0.063(3) Uani 1 1 d . . .
H22C H 0.4067 -0.3949 -0.1784 0.075 Uiso 1 1 calc R . .
C23C C 0.3363(6) -0.4053(7) -0.2632(6) 0.065(3) Uani 1 1 d . . .
H23C H 0.3065 -0.4377 -0.2474 0.078 Uiso 1 1 calc R . .
C24C C 0.3226(5) -0.3832(6) -0.3265(5) 0.054(3) Uani 1 1 d . . .
C25C C 0.3650(6) -0.3318(7) -0.3493(6) 0.064(3) Uani 1 1 d . . .
H25C H 0.3539 -0.3153 -0.3928 0.077 Uiso 1 1 calc R . .
C26C C 0.4226(6) -0.3055(6) -0.3086(5) 0.056(3) Uani 1 1 d . . .
H26C H 0.4510 -0.2712 -0.3246 0.067 Uiso 1 1 calc R . .
Br1C Br 0.24668(7) -0.42555(9) -0.38519(7) 0.0781(4) Uani 1 1 d . . .
N3C N 0.5273(4) -0.3356(5) -0.1445(4) 0.0426(19) Uani 1 1 d . . .
H3C H 0.5016 -0.3646 -0.1267 0.051 Uiso 1 1 calc R . .
N4C N 0.5925(4) -0.3159(5) -0.1125(4) 0.043(2) Uani 1 1 d . . .
C5C C 0.6175(5) -0.3528(5) -0.0590(4) 0.041(2) Uani 1 1 d . . .
H5C H 0.5935 -0.3925 -0.0430 0.049 Uiso 1 1 calc R . .
C6C C 0.6852(5) -0.3299(5) -0.0243(4) 0.039(2) Uani 1 1 d . . .
N7C N 0.7171(4) -0.2764(4) -0.0540(3) 0.0360(18) Uani 1 1 d . . .
C8C C 0.7127(6) -0.3580(6) 0.0385(5) 0.054(3) Uani 1 1 d . . .
H8C H 0.6898 -0.3956 0.0580 0.065 Uiso 1 1 calc R . .
C9C C 0.7731(6) -0.3297(7) 0.0703(6) 0.067(3) Uani 1 1 d . . .
H9C H 0.7932 -0.3496 0.1117 0.080 Uiso 1 1 calc R . .
C8D C 0.8060(6) -0.2717(7) 0.0429(5) 0.058(3) Uani 1 1 d . . .
H8D H 0.8468 -0.2498 0.0659 0.070 Uiso 1 1 calc R . .
C6D C 0.7760(5) -0.2473(6) -0.0203(4) 0.045(2) Uani 1 1 d . . .
C5D C 0.8097(5) -0.1888(6) -0.0517(5) 0.050(3) Uani 1 1 d . . .
H5D H 0.8490 -0.1633 -0.0291 0.060 Uiso 1 1 calc R . .
N4D N 0.7838(4) -0.1733(4) -0.1113(4) 0.0423(19) Uani 1 1 d . . .
N3D N 0.8163(4) -0.1182(5) -0.1418(4) 0.045(2) Uani 1 1 d . . .
H3D H 0.8520 -0.0929 -0.1213 0.054 Uiso 1 1 calc R . .
C2D C 0.7885(5) -0.1066(5) -0.2056(5) 0.039(2) Uani 1 1 d . . .
C21D C 0.8222(5) -0.0513(6) -0.2413(5) 0.045(2) Uani 1 1 d . . .
C22D C 0.8872(6) -0.0255(7) -0.2198(5) 0.061(3) Uani 1 1 d . . .
H22D H 0.9117 -0.0418 -0.1786 0.074 Uiso 1 1 calc R . .
C23D C 0.9183(6) 0.0244(8) -0.2571(6) 0.073(4) Uani 1 1 d . . .
H23D H 0.9626 0.0420 -0.2421 0.088 Uiso 1 1 calc R . .
C24D C 0.8792(7) 0.0458(7) -0.3176(6) 0.068(3) Uani 1 1 d . . .
C25D C 0.8155(6) 0.0226(7) -0.3398(5) 0.059(3) Uani 1 1 d . . .
H25D H 0.7909 0.0390 -0.3809 0.071 Uiso 1 1 calc R . .
C26D C 0.7864(5) -0.0257(6) -0.3013(5) 0.049(3) Uani 1 1 d . . .
H26D H 0.7416 -0.0413 -0.3164 0.058 Uiso 1 1 calc R . .
Br1D Br 0.91918(10) 0.11127(12) -0.37076(9) 0.1200(7) Uani 1 1 d . . .
O1D O 0.7369(3) -0.1417(4) -0.2327(3) 0.0468(17) Uani 1 1 d U . .
S1A S 0.60636(14) -0.46040(14) -0.25002(12) 0.0444(6) Uani 1 1 d . . .
O11A O 0.6397(3) -0.3958(4) -0.2095(3) 0.0463(16) Uani 1 1 d U . .
O12A O 0.5379(4) -0.4708(4) -0.2484(4) 0.0586(19) Uani 1 1 d U . .
O13A O 0.6183(4) -0.4638(5) -0.3132(4) 0.072(2) Uani 1 1 d U . .
C11A C 0.6477(9) -0.5471(8) -0.2067(8) 0.088(4) Uani 1 1 d . . .
F11A F 0.7119(6) -0.5475(6) -0.2040(6) 0.135(3) Uani 1 1 d U . .
F12A F 0.6394(6) -0.5505(6) -0.1486(5) 0.138(4) Uani 1 1 d U . .
F13A F 0.6208(5) -0.6146(5) -0.2351(5) 0.116(3) Uani 1 1 d U . .
S1B S 0.40136(14) -0.06179(15) 0.45762(12) 0.0485(7) Uani 1 1 d . . .
O11B O 0.3647(4) -0.0131(5) 0.4059(4) 0.067(2) Uani 1 1 d U . .
O12B O 0.4232(4) -0.0235(4) 0.5197(3) 0.063(2) Uani 1 1 d U . .
O13B O 0.4513(4) -0.1113(4) 0.4399(3) 0.0524(18) Uani 1 1 d U . .
C11B C 0.3403(6) -0.1330(8) 0.4702(6) 0.071(4) Uani 1 1 d . . .
F11B F 0.3674(4) -0.1855(5) 0.5169(4) 0.103(3) Uani 1 1 d U . .
F12B F 0.2906(4) -0.0967(6) 0.4890(4) 0.109(3) Uani 1 1 d U . .
F13B F 0.3130(5) -0.1745(5) 0.4173(5) 0.113(3) Uani 1 1 d U . .
S1C S 0.1569(3) 0.0228(3) -0.1043(2) 0.1020(14) Uani 1 1 d . . .
O11C O 0.0923(8) 0.0376(10) -0.1422(8) 0.168(5) Uani 1 1 d U . .
O12C O 0.1718(8) 0.0436(9) -0.0378(7) 0.162(5) Uani 1 1 d U . .
O13C O 0.2098(6) 0.0382(7) -0.1353(5) 0.115(4) Uani 1 1 d U . .
C11C C 0.1626(14) -0.0868(18) -0.0949(13) 0.163(10) Uani 1 1 d . . .
F11C F 0.1181(8) -0.1084(9) -0.0634(7) 0.204(6) Uani 1 1 d U . .
F12C F 0.1413(10) -0.1143(10) -0.1544(9) 0.220(7) Uani 1 1 d U . .
F13C F 0.2186(10) -0.1090(10) -0.0648(9) 0.214(7) Uani 1 1 d U . .
C101 C 0.8227(13) 0.2236(15) -0.2576(9) 0.211(12) Uani 1 1 d DU . .
H10A H 0.8522 0.2526 -0.2789 0.316 Uiso 1 1 calc R . .
H10B H 0.7849 0.2030 -0.2900 0.316 Uiso 1 1 calc R . .
H10C H 0.8469 0.1794 -0.2331 0.316 Uiso 1 1 calc R . .
C102 C 0.7982(10) 0.2790(13) -0.2127(7) 0.164(9) Uani 1 1 d DU . .
H10D H 0.8059 0.3346 -0.2237 0.196 Uiso 1 1 calc R . .
H10E H 0.7501 0.2715 -0.2181 0.196 Uiso 1 1 calc R . .
O103 O 0.8321(6) 0.2637(8) -0.1472(6) 0.137(4) Uani 1 1 d DU . .
C104 C 0.8030(8) 0.3079(10) -0.1037(7) 0.126(6) Uani 1 1 d DU . .
H10F H 0.7556 0.2937 -0.1108 0.151 Uiso 1 1 calc R . .
H10G H 0.8060 0.3653 -0.1119 0.151 Uiso 1 1 calc R . .
C105 C 0.8388(10) 0.2894(13) -0.0347(7) 0.154(8) Uani 1 1 d DU . .
H10H H 0.8256 0.2368 -0.0230 0.230 Uiso 1 1 calc R . .
H10I H 0.8273 0.3293 -0.0061 0.230 Uiso 1 1 calc R . .
H10J H 0.8867 0.2902 -0.0306 0.230 Uiso 1 1 calc R . .
C111 C 0.9076(13) -0.2544(16) -0.2950(10) 0.202(11) Uani 1 1 d DU . .
H11A H 0.8729 -0.2847 -0.2820 0.303 Uiso 1 1 calc R . .
H11B H 0.9288 -0.2879 -0.3214 0.303 Uiso 1 1 calc R . .
H11C H 0.8880 -0.2079 -0.3197 0.303 Uiso 1 1 calc R . .
C112 C 0.9586(12) -0.228(2) -0.2359(10) 0.263(17) Uani 1 1 d DU . .
H11D H 0.9991 -0.2603 -0.2309 0.315 Uiso 1 1 calc R . .
H11E H 0.9706 -0.1718 -0.2411 0.315 Uiso 1 1 calc R . .
O113 O 0.9334(9) -0.2355(13) -0.1797(9) 0.232(9) Uani 1 1 d DU . .
C114 C 0.9810(14) -0.2066(19) -0.1240(11) 0.280(17) Uani 1 1 d DU . .
H11F H 0.9776 -0.1482 -0.1221 0.336 Uiso 1 1 calc R . .
H11G H 1.0261 -0.2198 -0.1280 0.336 Uiso 1 1 calc R . .
C115 C 0.9704(16) -0.2420(19) -0.0625(11) 0.254(16) Uani 1 1 d DU . .
H11H H 1.0068 -0.2263 -0.0266 0.382 Uiso 1 1 calc R . .
H11I H 0.9690 -0.2999 -0.0661 0.382 Uiso 1 1 calc R . .
H11J H 0.9285 -0.2227 -0.0552 0.382 Uiso 1 1 calc R . .
O201 O 0.9265(13) 0.1402(15) -0.0974(12) 0.264(10) Uani 1 1 d U . .
H201 H 0.9081 0.1348 -0.1364 0.395 Uiso 1 1 calc R . .
C202 C 0.995(3) 0.143(4) -0.090(3) 0.49(4) Uani 1 1 d U . .
H20A H 1.0053 0.1783 -0.1222 0.742 Uiso 1 1 calc R . .
H20B H 1.0118 0.0900 -0.0940 0.742 Uiso 1 1 calc R . .
H20C H 1.0156 0.1641 -0.0468 0.742 Uiso 1 1 calc R . .
O301 O 0.9053(6) -0.0197(8) -0.0589(7) 0.118(4) Uani 1 1 d DU . .
H30A H 0.929(7) -0.060(6) -0.059(11) 0.177 Uiso 1 1 d D . .
H30B H 0.927(7) 0.022(6) -0.047(10) 0.177 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1D La O1C 122.8(2) . . ?
O1D La O1A 88.6(2) . . ?
O1C La O1A 89.0(2) . . ?
O1D La O1B 90.4(2) . . ?
O1C La O1B 136.1(2) . . ?
O1A La O1B 122.6(2) . . ?
O1D La O11A 134.0(2) . . ?
O1C La O11A 67.9(2) . . ?
O1A La O11A 137.4(2) . . ?
O1B La O11A 68.3(2) . . ?
O1D La N4D 58.3(2) . . ?
O1C La N4D 155.7(2) . . ?
O1A La N4D 66.7(2) . . ?
O1B La N4D 64.5(2) . . ?
O11A La N4D 131.3(2) . . ?
O1D La N4B 71.6(2) . . ?
O1C La N4B 102.8(2) . . ?
O1A La N4B 160.1(2) . . ?
O1B La N4B 58.0(2) . . ?
O11A La N4B 62.5(2) . . ?
N4D La N4B 100.2(2) . . ?
O1D La N4C 163.0(2) . . ?
O1C La N4C 57.5(2) . . ?
O1A La N4C 74.4(2) . . ?
O1B La N4C 99.3(2) . . ?
O11A La N4C 63.0(2) . . ?
N4D La N4C 113.6(2) . . ?
N4B La N4C 125.5(2) . . ?
O1D La N4A 69.9(2) . . ?
O1C La N4A 61.2(2) . . ?
O1A La N4A 57.6(2) . . ?
O1B La N4A 160.2(2) . . ?
O11A La N4A 126.7(2) . . ?
N4D La N4A 102.0(2) . . ?
N4B La N4A 114.2(2) . . ?
N4C La N4A 99.5(2) . . ?
O1D La N7C 116.3(2) . . ?
O1C La N7C 114.1(2) . . ?
O1A La N7C 65.4(2) . . ?
O1B La N7C 64.2(2) . . ?
O11A La N7C 91.2(2) . . ?
N4D La N7C 58.0(2) . . ?
N4B La N7C 121.7(2) . . ?
N4C La N7C 57.4(2) . . ?
N4A La N7C 122.6(2) . . ?
O1D La N7A 64.9(2) . . ?
O1C La N7A 64.9(2) . . ?
O1A La N7A 115.1(2) . . ?
O1B La N7A 115.9(2) . . ?
O11A La N7A 87.7(2) . . ?
N4D La N7A 123.2(2) . . ?
N4B La N7A 58.2(2) . . ?
N4C La N7A 121.5(2) . . ?
N4A La N7A 57.7(2) . . ?
N7C La N7A 178.8(2) . . ?
C2A O1A La 128.1(6) . . ?
O1A C2A N3A 119.9(9) . . ?
O1A C2A C21A 121.8(9) . . ?
N3A C2A C21A 118.2(9) . . ?
C26A C21A C22A 118.6(9) . . ?
C26A C21A C2A 122.5(9) . . ?
C22A C21A C2A 118.9(9) . . ?
C23A C22A C21A 122.3(11) . . ?
C23A C22A H22A 118.8 . . ?
C21A C22A H22A 118.8 . . ?
C24A C23A C22A 117.5(11) . . ?
C24A C23A H23A 121.2 . . ?
C22A C23A H23A 121.2 . . ?
C25A C24A C23A 121.8(10) . . ?
C25A C24A Br1A 118.6(9) . . ?
C23A C24A Br1A 119.6(9) . . ?
C24A C25A C26A 119.6(10) . . ?
C24A C25A H25A 120.2 . . ?
C26A C25A H25A 120.2 . . ?
C21A C26A C25A 120.0(10) . . ?
C21A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C2A N3A N4A 116.8(8) . . ?
C2A N3A H3A 121.6 . . ?
N4A N3A H3A 121.6 . . ?
C5A N4A N3A 118.3(8) . . ?
C5A N4A La 124.0(6) . . ?
N3A N4A La 117.1(5) . . ?
N4A C5A C6A 118.4(9) . . ?
N4A C5A H5A 120.8 . . ?
C6A C5A H5A 120.8 . . ?
N7A C6A C8A 122.5(9) . . ?
N7A C6A C5A 116.5(8) . . ?
C8A C6A C5A 121.0(9) . . ?
C6A N7A C6B 116.8(8) . . ?
C6A N7A La 121.5(6) . . ?
C6B N7A La 120.4(6) . . ?
C6A C8A C9A 120.8(10) . . ?
C6A C8A H8A 119.6 . . ?
C9A C8A H8A 119.6 . . ?
C8A C9A C8B 115.8(9) . . ?
C8A C9A H9A 122.1 . . ?
C8B C9A H9A 122.1 . . ?
C6B C8B C9A 121.1(10) . . ?
C6B C8B H8B 119.5 . . ?
C9A C8B H8B 119.5 . . ?
C8B C6B N7A 122.8(9) . . ?
C8B C6B C5B 121.6(9) . . ?
N7A C6B C5B 115.5(8) . . ?
N4B C5B C6B 119.2(9) . . ?
N4B C5B H5B 120.4 . . ?
C6B C5B H5B 120.4 . . ?
C5B N4B N3B 117.6(8) . . ?
C5B N4B La 122.7(7) . . ?
N3B N4B La 117.3(5) . . ?
C2B N3B N4B 117.1(8) . . ?
C2B N3B H3B 121.5 . . ?
N4B N3B H3B 121.5 . . ?
O1B C2B N3B 120.0(9) . . ?
O1B C2B C21B 121.4(9) . . ?
N3B C2B C21B 118.5(9) . . ?
C26B C21B C22B 118.1(10) . . ?
C26B C21B C2B 118.0(10) . . ?
C22B C21B C2B 123.9(10) . . ?
C21B C22B C23B 121.6(12) . . ?
C21B C22B H22B 119.2 . . ?
C23B C22B H22B 119.2 . . ?
C24B C23B C22B 119.2(12) . . ?
C24B C23B H23B 120.4 . . ?
C22B C23B H23B 120.4 . . ?
C23B C24B C25B 121.9(12) . . ?
C23B C24B Br1B 119.6(10) . . ?
C25B C24B Br1B 118.4(11) . . ?
C24B C25B C26B 117.8(13) . . ?
C24B C25B H25B 121.1 . . ?
C26B C25B H25B 121.1 . . ?
C21B C26B C25B 121.2(12) . . ?
C21B C26B H26B 119.4 . . ?
C25B C26B H26B 119.4 . . ?
C2B O1B La 126.6(6) . . ?
C2C O1C La 128.6(6) . . ?
O1C C2C N3C 119.8(9) . . ?
O1C C2C C21C 121.5(9) . . ?
N3C C2C C21C 118.7(9) . . ?
C26C C21C C22C 117.4(10) . . ?
C26C C21C C2C 118.1(9) . . ?
C22C C21C C2C 124.0(9) . . ?
C23C C22C C21C 121.7(10) . . ?
C23C C22C H22C 119.1 . . ?
C21C C22C H22C 119.1 . . ?
C24C C23C C22C 118.4(10) . . ?
C24C C23C H23C 120.8 . . ?
C22C C23C H23C 120.8 . . ?
C23C C24C C25C 120.9(10) . . ?
C23C C24C Br1C 119.7(9) . . ?
C25C C24C Br1C 119.4(9) . . ?
C26C C25C C24C 120.1(10) . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C25C C26C C21C 121.4(10) . . ?
C25C C26C H26C 119.3 . . ?
C21C C26C H26C 119.3 . . ?
C2C N3C N4C 115.2(8) . . ?
C2C N3C H3C 122.4 . . ?
N4C N3C H3C 122.4 . . ?
C5C N4C N3C 117.0(8) . . ?
C5C N4C La 122.5(7) . . ?
N3C N4C La 117.1(5) . . ?
N4C C5C C6C 116.9(9) . . ?
N4C C5C H5C 121.6 . . ?
C6C C5C H5C 121.6 . . ?
N7C C6C C8C 122.4(9) . . ?
N7C C6C C5C 116.7(8) . . ?
C8C C6C C5C 120.8(9) . . ?
C6D N7C C6C 117.9(8) . . ?
C6D N7C La 121.0(5) . . ?
C6C N7C La 120.5(6) . . ?
C9C C8C C6C 118.2(10) . . ?
C9C C8C H8C 120.9 . . ?
C6C C8C H8C 120.9 . . ?
C8C C9C C8D 121.2(11) . . ?
C8C C9C H9C 119.4 . . ?
C8D C9C H9C 119.4 . . ?
C9C C8D C6D 117.4(10) . . ?
C9C C8D H8D 121.3 . . ?
C6D C8D H8D 121.3 . . ?
N7C C6D C8D 122.7(9) . . ?
N7C C6D C5D 117.9(8) . . ?
C8D C6D C5D 119.3(10) . . ?
N4D C5D C6D 117.5(9) . . ?
N4D C5D H5D 121.3 . . ?
C6D C5D H5D 121.3 . . ?
C5D N4D N3D 117.6(8) . . ?
C5D N4D La 125.0(6) . . ?
N3D N4D La 117.3(5) . . ?
C2D N3D N4D 115.4(8) . . ?
C2D N3D H3D 122.3 . . ?
N4D N3D H3D 122.3 . . ?
O1D C2D N3D 120.7(8) . . ?
O1D C2D C21D 121.4(9) . . ?
N3D C2D C21D 118.0(9) . . ?
C22D C21D C26D 118.0(9) . . ?
C22D C21D C2D 124.7(9) . . ?
C26D C21D C2D 117.3(9) . . ?
C21D C22D C23D 122.6(11) . . ?
C21D C22D H22D 118.7 . . ?
C23D C22D H22D 118.7 . . ?
C24D C23D C22D 115.6(11) . . ?
C24D C23D H23D 122.2 . . ?
C22D C23D H23D 122.2 . . ?
C25D C24D C23D 123.5(10) . . ?
C25D C24D Br1D 119.0(9) . . ?
C23D C24D Br1D 117.5(10) . . ?
C24D C25D C26D 119.1(11) . . ?
C24D C25D H25D 120.4 . . ?
C26D C25D H25D 120.4 . . ?
C21D C26D C25D 121.1(10) . . ?
C21D C26D H26D 119.4 . . ?
C25D C26D H26D 119.4 . . ?
C2D O1D La 128.3(6) . . ?
O13A S1A O12A 114.5(5) . . ?
O13A S1A O11A 115.2(4) . . ?
O12A S1A O11A 113.9(4) . . ?
O13A S1A C11A 106.2(7) . . ?
O12A S1A C11A 103.7(6) . . ?
O11A S1A C11A 101.2(6) . . ?
S1A O11A La 153.2(4) . . ?
F12A C11A F11A 108.9(14) . . ?
F12A C11A F13A 105.0(12) . . ?
F11A C11A F13A 108.7(14) . . ?
F12A C11A S1A 111.5(12) . . ?
F11A C11A S1A 111.8(10) . . ?
F13A C11A S1A 110.5(11) . . ?
O11B S1B O12B 116.4(5) . . ?
O11B S1B O13B 113.8(4) . . ?
O12B S1B O13B 114.2(4) . . ?
O11B S1B C11B 103.4(5) . . ?
O12B S1B C11B 103.5(6) . . ?
O13B S1B C11B 103.3(5) . . ?
F13B C11B F12B 107.1(11) . . ?
F13B C11B F11B 107.6(12) . . ?
F12B C11B F11B 106.8(10) . . ?
F13B C11B S1B 112.8(9) . . ?
F12B C11B S1B 111.1(10) . . ?
F11B C11B S1B 111.2(9) . . ?
O11C S1C O12C 118.4(10) . . ?
O11C S1C O13C 115.4(8) . . ?
O12C S1C O13C 114.3(9) . . ?
O11C S1C C11C 105.3(11) . . ?
O12C S1C C11C 98.2(11) . . ?
O13C S1C C11C 101.2(10) . . ?
F13C C11C F11C 109(2) . . ?
F13C C11C F12C 117(3) . . ?
F11C C11C F12C 107(2) . . ?
F13C C11C S1C 112.4(19) . . ?
F11C C11C S1C 107(2) . . ?
F12C C11C S1C 104.2(19) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O103 C102 C101 110.6(12) . . ?
O103 C102 H10D 109.5 . . ?
C101 C102 H10D 109.5 . . ?
O103 C102 H10E 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 108.1 . . ?
C102 O103 C104 111.0(10) . . ?
O103 C104 C105 110.0(11) . . ?
O103 C104 H10F 109.7 . . ?
C105 C104 H10F 109.7 . . ?
O103 C104 H10G 109.7 . . ?
C105 C104 H10G 109.7 . . ?
H10F C104 H10G 108.2 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C112 C111 H11A 109.5 . . ?
C112 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C112 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
O113 C112 C111 110.7(13) . . ?
O113 C112 H11D 109.5 . . ?
C111 C112 H11D 109.5 . . ?
O113 C112 H11E 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 108.1 . . ?
C112 O113 C114 110.5(13) . . ?
O113 C114 C115 112.0(14) . . ?
O113 C114 H11F 109.2 . . ?
C115 C114 H11F 109.2 . . ?
O113 C114 H11G 109.2 . . ?
C115 C114 H11G 109.2 . . ?
H11F C114 H11G 107.9 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C114 C115 H11J 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
C202 O201 H201 109.5 . . ?
O201 C202 H20A 109.5 . . ?
O201 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
O201 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
H30A O301 H30B 113(3) . . ?
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
La O1D 2.550(6) . ?
La O1C 2.562(7) . ?
La O1A 2.591(6) . ?
La O1B 2.591(6) . ?
La O11A 2.632(6) . ?
La N4D 2.745(8) . ?
La N4B 2.755(8) . ?
La N4C 2.759(8) . ?
La N4A 2.768(8) . ?
La N7C 2.771(7) . ?
La N7A 2.783(7) . ?
O1A C2A 1.233(11) . ?
C2A N3A 1.346(12) . ?
C2A C21A 1.474(13) . ?
C21A C26A 1.381(14) . ?
C21A C22A 1.392(14) . ?
C22A C23A 1.386(15) . ?
C22A H22A 0.9400 . ?
C23A C24A 1.379(17) . ?
C23A H23A 0.9400 . ?
C24A C25A 1.378(16) . ?
C24A Br1A 1.897(10) . ?
C25A C26A 1.396(14) . ?
C25A H25A 0.9400 . ?
C26A H26A 0.9400 . ?
N3A N4A 1.379(10) . ?
N3A H3A 0.8700 . ?
N4A C5A 1.271(12) . ?
C5A C6A 1.474(13) . ?
C5A H5A 0.9400 . ?
C6A N7A 1.338(12) . ?
C6A C8A 1.374(13) . ?
N7A C6B 1.360(12) . ?
C8A C9A 1.381(14) . ?
C8A H8A 0.9400 . ?
C9A C8B 1.395(15) . ?
C9A H9A 0.9400 . ?
C8B C6B 1.342(13) . ?
C8B H8B 0.9400 . ?
C6B C5B 1.483(14) . ?
C5B N4B 1.278(12) . ?
C5B H5B 0.9400 . ?
N4B N3B 1.369(11) . ?
N3B C2B 1.342(13) . ?
N3B H3B 0.8700 . ?
C2B O1B 1.250(11) . ?
C2B C21B 1.480(14) . ?
C21B C26B 1.364(15) . ?
C21B C22B 1.377(15) . ?
C22B C23B 1.379(16) . ?
C22B H22B 0.9400 . ?
C23B C24B 1.335(18) . ?
C23B H23B 0.9400 . ?
C24B C25B 1.379(19) . ?
C24B Br1B 1.904(12) . ?
C25B C26B 1.398(17) . ?
C25B H25B 0.9400 . ?
C26B H26B 0.9400 . ?
O1C C2C 1.229(11) . ?
C2C N3C 1.354(12) . ?
C2C C21C 1.465(14) . ?
C21C C26C 1.387(13) . ?
C21C C22C 1.401(14) . ?
C22C C23C 1.400(15) . ?
C22C H22C 0.9400 . ?
C23C C24C 1.361(15) . ?
C23C H23C 0.9400 . ?
C24C C25C 1.394(15) . ?
C24C Br1C 1.888(10) . ?
C25C C26C 1.363(15) . ?
C25C H25C 0.9400 . ?
C26C H26C 0.9400 . ?
N3C N4C 1.392(11) . ?
N3C H3C 0.8700 . ?
N4C C5C 1.288(11) . ?
C5C C6C 1.463(13) . ?
C5C H5C 0.9400 . ?
C6C N7C 1.355(11) . ?
C6C C8C 1.401(13) . ?
N7C C6D 1.344(12) . ?
C8C C9C 1.351(15) . ?
C8C H8C 0.9400 . ?
C9C C8D 1.389(15) . ?
C9C H9C 0.9400 . ?
C8D C6D 1.397(14) . ?
C8D H8D 0.9400 . ?
C6D C5D 1.452(14) . ?
C5D N4D 1.278(12) . ?
C5D H5D 0.9400 . ?
N4D N3D 1.388(10) . ?
N3D C2D 1.355(12) . ?
N3D H3D 0.8700 . ?
C2D O1D 1.231(11) . ?
C2D C21D 1.473(13) . ?
C21D C22D 1.377(15) . ?
C21D C26D 1.380(14) . ?
C22D C23D 1.407(15) . ?
C22D H22D 0.9400 . ?
C23D C24D 1.390(17) . ?
C23D H23D 0.9400 . ?
C24D C25D 1.342(16) . ?
C24D Br1D 1.900(11) . ?
C25D C26D 1.385(14) . ?
C25D H25D 0.9400 . ?
C26D H26D 0.9400 . ?
S1A O13A 1.425(7) . ?
S1A O12A 1.432(8) . ?
S1A O11A 1.448(7) . ?
S1A C11A 1.816(14) . ?
C11A F12A 1.290(17) . ?
C11A F11A 1.312(17) . ?
C11A F13A 1.334(15) . ?
S1B O11B 1.429(8) . ?
S1B O12B 1.438(7) . ?
S1B O13B 1.441(7) . ?
S1B C11B 1.800(13) . ?
C11B F13B 1.326(15) . ?
C11B F12B 1.332(14) . ?
C11B F11B 1.341(13) . ?
S1C O11C 1.404(15) . ?
S1C O12C 1.418(14) . ?
S1C O13C 1.427(11) . ?
S1C C11C 1.84(3) . ?
C11C F13C 1.23(3) . ?
C11C F11C 1.31(2) . ?
C11C F12C 1.32(2) . ?
C101 C102 1.503(9) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 H10C 0.9700 . ?
C102 O103 1.424(9) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
O103 C104 1.425(8) . ?
C104 C105 1.508(9) . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C105 H10H 0.9700 . ?
C105 H10I 0.9700 . ?
C105 H10J 0.9700 . ?
C111 C112 1.499(9) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C111 H11C 0.9700 . ?
C112 O113 1.420(9) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
O113 C114 1.428(9) . ?
C114 C115 1.500(9) . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C115 H11H 0.9700 . ?
C115 H11I 0.9700 . ?
C115 H11J 0.9700 . ?
O201 C202 1.38(6) . ?
O201 H201 0.8300 . ?
C202 H20A 0.9700 . ?
C202 H20B 0.9700 . ?
C202 H20C 0.9700 . ?
O301 H30A 0.836(11) . ?
O301 H30B 0.834(11) . ?
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
O1D La O1A C2A 72.8(8) . . . . ?
O1C La O1A C2A -50.1(8) . . . . ?
O1B La O1A C2A 162.3(8) . . . . ?
O11A La O1A C2A -104.9(8) . . . . ?
N4D La O1A C2A 128.6(8) . . . . ?
N4B La O1A C2A 77.0(11) . . . . ?
N4C La O1A C2A -106.5(8) . . . . ?
N4A La O1A C2A 5.8(8) . . . . ?
N7C La O1A C2A -167.3(9) . . . . ?
N7A La O1A C2A 11.4(9) . . . . ?
La O1A C2A N3A -5.9(14) . . . . ?
La O1A C2A C21A 175.6(6) . . . . ?
O1A C2A C21A C26A -161.4(10) . . . . ?
N3A C2A C21A C26A 20.1(15) . . . . ?
O1A C2A C21A C22A 16.6(15) . . . . ?
N3A C2A C21A C22A -162.0(9) . . . . ?
C26A C21A C22A C23A -2.6(16) . . . . ?
C2A C21A C22A C23A 179.4(10) . . . . ?
C21A C22A C23A C24A 0.0(17) . . . . ?
C22A C23A C24A C25A 2.5(18) . . . . ?
C22A C23A C24A Br1A -179.8(8) . . . . ?
C23A C24A C25A C26A -2.4(18) . . . . ?
Br1A C24A C25A C26A 179.9(9) . . . . ?
C22A C21A C26A C25A 2.8(16) . . . . ?
C2A C21A C26A C25A -179.3(10) . . . . ?
C24A C25A C26A C21A -0.4(17) . . . . ?
O1A C2A N3A N4A -0.1(14) . . . . ?
C21A C2A N3A N4A 178.5(8) . . . . ?
C2A N3A N4A C5A 176.7(9) . . . . ?
C2A N3A N4A La 4.9(10) . . . . ?
O1D La N4A C5A 82.2(8) . . . . ?
O1C La N4A C5A -67.2(8) . . . . ?
O1A La N4A C5A -176.2(9) . . . . ?
O1B La N4A C5A 86.6(10) . . . . ?
O11A La N4A C5A -48.3(9) . . . . ?
N4D La N4A C5A 131.6(8) . . . . ?
N4B La N4A C5A 24.5(8) . . . . ?
N4C La N4A C5A -111.6(8) . . . . ?
N7C La N4A C5A -168.8(7) . . . . ?
N7A La N4A C5A 9.8(7) . . . . ?
O1D La N4A N3A -106.6(6) . . . . ?
O1C La N4A N3A 104.0(6) . . . . ?
O1A La N4A N3A -5.0(6) . . . . ?
O1B La N4A N3A -102.2(8) . . . . ?
O11A La N4A N3A 122.9(6) . . . . ?
N4D La N4A N3A -57.2(6) . . . . ?
N4B La N4A N3A -164.3(6) . . . . ?
N4C La N4A N3A 59.6(6) . . . . ?
N7C La N4A N3A 2.4(7) . . . . ?
N7A La N4A N3A -179.0(7) . . . . ?
N3A N4A C5A C6A -178.2(8) . . . . ?
La N4A C5A C6A -7.1(12) . . . . ?
N4A C5A C6A N7A -5.1(13) . . . . ?
N4A C5A C6A C8A 173.1(9) . . . . ?
C8A C6A N7A C6B 4.0(13) . . . . ?
C5A C6A N7A C6B -177.9(8) . . . . ?
C8A C6A N7A La -163.5(7) . . . . ?
C5A C6A N7A La 14.6(11) . . . . ?
O1D La N7A C6A -93.5(7) . . . . ?
O1C La N7A C6A 58.2(7) . . . . ?
O1A La N7A C6A -17.9(7) . . . . ?
O1B La N7A C6A -170.8(6) . . . . ?
O11A La N7A C6A 124.7(7) . . . . ?
N4D La N7A C6A -95.5(7) . . . . ?
N4B La N7A C6A -176.5(8) . . . . ?
N4C La N7A C6A 68.6(7) . . . . ?
N4A La N7A C6A -12.3(6) . . . . ?
N7C La N7A C6A 94(11) . . . . ?
O1D La N7A C6B 99.5(7) . . . . ?
O1C La N7A C6B -108.9(7) . . . . ?
O1A La N7A C6B 175.1(6) . . . . ?
O1B La N7A C6B 22.2(7) . . . . ?
O11A La N7A C6B -42.3(7) . . . . ?
N4D La N7A C6B 97.5(7) . . . . ?
N4B La N7A C6B 16.4(6) . . . . ?
N4C La N7A C6B -98.5(7) . . . . ?
N4A La N7A C6B -179.4(8) . . . . ?
N7C La N7A C6B -73(11) . . . . ?
N7A C6A C8A C9A -0.3(15) . . . . ?
C5A C6A C8A C9A -178.4(9) . . . . ?
C6A C8A C9A C8B -3.1(15) . . . . ?
C8A C9A C8B C6B 2.8(15) . . . . ?
C9A C8B C6B N7A 0.9(15) . . . . ?
C9A C8B C6B C5B -178.9(9) . . . . ?
C6A N7A C6B C8B -4.3(14) . . . . ?
La N7A C6B C8B 163.3(7) . . . . ?
C6A N7A C6B C5B 175.6(8) . . . . ?
La N7A C6B C5B -16.8(10) . . . . ?
C8B C6B C5B N4B -178.7(9) . . . . ?
N7A C6B C5B N4B 1.4(13) . . . . ?
C6B C5B N4B N3B 176.8(8) . . . . ?
C6B C5B N4B La 15.2(12) . . . . ?
O1D La N4B C5B -87.6(7) . . . . ?
O1C La N4B C5B 33.1(7) . . . . ?
O1A La N4B C5B -92.0(10) . . . . ?
O1B La N4B C5B 169.9(8) . . . . ?
O11A La N4B C5B 89.5(7) . . . . ?
N4D La N4B C5B -139.1(7) . . . . ?
N4C La N4B C5B 92.1(7) . . . . ?
N4A La N4B C5B -30.8(8) . . . . ?
N7C La N4B C5B 162.4(7) . . . . ?
N7A La N4B C5B -16.2(7) . . . . ?
O1D La N4B N3B 110.7(6) . . . . ?
O1C La N4B N3B -128.6(6) . . . . ?
O1A La N4B N3B 106.3(8) . . . . ?
O1B La N4B N3B 8.2(6) . . . . ?
O11A La N4B N3B -72.2(6) . . . . ?
N4D La N4B N3B 59.3(6) . . . . ?
N4C La N4B N3B -69.6(7) . . . . ?
N4A La N4B N3B 167.5(6) . . . . ?
N7C La N4B N3B 0.7(7) . . . . ?
N7A La N4B N3B -177.9(7) . . . . ?
C5B N4B N3B C2B -170.9(9) . . . . ?
La N4B N3B C2B -8.3(10) . . . . ?
N4B N3B C2B O1B 0.4(14) . . . . ?
N4B N3B C2B C21B 178.8(8) . . . . ?
O1B C2B C21B C26B 7.2(16) . . . . ?
N3B C2B C21B C26B -171.2(11) . . . . ?
O1B C2B C21B C22B -170.8(11) . . . . ?
N3B C2B C21B C22B 10.9(16) . . . . ?
C26B C21B C22B C23B 1.1(19) . . . . ?
C2B C21B C22B C23B 179.0(12) . . . . ?
C21B C22B C23B C24B -1(2) . . . . ?
C22B C23B C24B C25B 2(2) . . . . ?
C22B C23B C24B Br1B -176.8(11) . . . . ?
C23B C24B C25B C26B -5(2) . . . . ?
Br1B C24B C25B C26B 174.6(11) . . . . ?
C22B C21B C26B C25B -3(2) . . . . ?
C2B C21B C26B C25B 178.6(12) . . . . ?
C24B C25B C26B C21B 5(2) . . . . ?
N3B C2B O1B La 9.0(13) . . . . ?
C21B C2B O1B La -169.3(7) . . . . ?
O1D La O1B C2B -77.0(8) . . . . ?
O1C La O1B C2B 65.0(8) . . . . ?
O1A La O1B C2B -165.5(7) . . . . ?
O11A La O1B C2B 61.2(8) . . . . ?
N4D La O1B C2B -131.2(8) . . . . ?
N4B La O1B C2B -9.1(7) . . . . ?
N4C La O1B C2B 117.1(8) . . . . ?
N4A La O1B C2B -81.1(10) . . . . ?
N7C La O1B C2B 163.8(8) . . . . ?
N7A La O1B C2B -14.9(8) . . . . ?
O1D La O1C C2C -172.5(7) . . . . ?
O1A La O1C C2C -84.8(8) . . . . ?
O1B La O1C C2C 54.6(8) . . . . ?
O11A La O1C C2C 58.5(7) . . . . ?
N4D La O1C C2C -87.7(9) . . . . ?
N4B La O1C C2C 111.4(8) . . . . ?
N4C La O1C C2C -12.7(7) . . . . ?
N4A La O1C C2C -137.8(8) . . . . ?
N7C La O1C C2C -22.5(8) . . . . ?
N7A La O1C C2C 156.8(8) . . . . ?
La O1C C2C N3C 13.4(12) . . . . ?
La O1C C2C C21C -163.9(6) . . . . ?
O1C C2C C21C C26C 4.5(14) . . . . ?
N3C C2C C21C C26C -172.8(9) . . . . ?
O1C C2C C21C C22C 176.8(9) . . . . ?
N3C C2C C21C C22C -0.6(14) . . . . ?
C26C C21C C22C C23C 0.0(16) . . . . ?
C2C C21C C22C C23C -172.3(10) . . . . ?
C21C C22C C23C C24C 2.0(18) . . . . ?
C22C C23C C24C C25C -3.3(18) . . . . ?
C22C C23C C24C Br1C 174.4(9) . . . . ?
C23C C24C C25C C26C 2.6(18) . . . . ?
Br1C C24C C25C C26C -175.1(9) . . . . ?
C24C C25C C26C C21C -0.5(18) . . . . ?
C22C C21C C26C C25C -0.8(16) . . . . ?
C2C C21C C26C C25C 172.0(10) . . . . ?
O1C C2C N3C N4C -1.0(12) . . . . ?
C21C C2C N3C N4C 176.4(8) . . . . ?
C2C N3C N4C C5C -169.1(8) . . . . ?
C2C N3C N4C La -9.4(9) . . . . ?
O1D La N4C C5C -94.8(10) . . . . ?
O1C La N4C C5C 168.8(8) . . . . ?
O1A La N4C C5C -92.2(7) . . . . ?
O1B La N4C C5C 29.2(7) . . . . ?
O11A La N4C C5C 89.0(7) . . . . ?
N4D La N4C C5C -36.9(8) . . . . ?
N4B La N4C C5C 86.4(7) . . . . ?
N4A La N4C C5C -144.6(7) . . . . ?
N7C La N4C C5C -21.8(6) . . . . ?
N7A La N4C C5C 157.6(7) . . . . ?
O1D La N4C N3C 106.7(9) . . . . ?
O1C La N4C N3C 10.2(5) . . . . ?
O1A La N4C N3C 109.3(6) . . . . ?
O1B La N4C N3C -129.3(6) . . . . ?
O11A La N4C N3C -69.6(6) . . . . ?
N4D La N4C N3C 164.5(5) . . . . ?
N4B La N4C N3C -72.2(6) . . . . ?
N4A La N4C N3C 56.9(6) . . . . ?
N7C La N4C N3C 179.7(7) . . . . ?
N7A La N4C N3C -0.9(7) . . . . ?
N3C N4C C5C C6C -177.8(7) . . . . ?
La N4C C5C C6C 23.6(11) . . . . ?
N4C C5C C6C N7C -4.8(12) . . . . ?
N4C C5C C6C C8C 170.7(9) . . . . ?
C8C C6C N7C C6D -2.9(13) . . . . ?
C5C C6C N7C C6D 172.5(8) . . . . ?
C8C C6C N7C La 169.0(7) . . . . ?
C5C C6C N7C La -15.6(10) . . . . ?
O1D La N7C C6D -8.4(7) . . . . ?
O1C La N7C C6D -160.5(6) . . . . ?
O1A La N7C C6D -83.6(7) . . . . ?
O1B La N7C C6D 68.2(7) . . . . ?
O11A La N7C C6D 133.3(7) . . . . ?
N4D La N7C C6D -6.7(6) . . . . ?
N4B La N7C C6D 75.3(7) . . . . ?
N4C La N7C C6D -170.2(8) . . . . ?
N4A La N7C C6D -90.4(7) . . . . ?
N7A La N7C C6D 164(11) . . . . ?
O1D La N7C C6C 179.9(6) . . . . ?
O1C La N7C C6C 27.8(7) . . . . ?
O1A La N7C C6C 104.8(7) . . . . ?
O1B La N7C C6C -103.5(7) . . . . ?
O11A La N7C C6C -38.4(6) . . . . ?
N4D La N7C C6C -178.3(7) . . . . ?
N4B La N7C C6C -96.4(6) . . . . ?
N4C La N7C C6C 18.1(6) . . . . ?
N4A La N7C C6C 97.9(6) . . . . ?
N7A La N7C C6C -8(11) . . . . ?
N7C C6C C8C C9C 0.7(15) . . . . ?
C5C C6C C8C C9C -174.5(10) . . . . ?
C6C C8C C9C C8D 2.7(18) . . . . ?
C8C C9C C8D C6D -3.6(18) . . . . ?
C6C N7C C6D C8D 1.9(14) . . . . ?
La N7C C6D C8D -170.0(8) . . . . ?
C6C N7C C6D C5D -178.9(8) . . . . ?
La N7C C6D C5D 9.3(12) . . . . ?
C9C C8D C6D N7C 1.3(16) . . . . ?
C9C C8D C6D C5D -177.9(10) . . . . ?
N7C C6D C5D N4D -5.4(14) . . . . ?
C8D C6D C5D N4D 173.9(10) . . . . ?
C6D C5D N4D N3D -179.2(8) . . . . ?
C6D C5D N4D La -1.2(13) . . . . ?
O1D La N4D C5D -178.0(9) . . . . ?
O1C La N4D C5D 81.6(9) . . . . ?
O1A La N4D C5D 78.5(8) . . . . ?
O1B La N4D C5D -70.3(8) . . . . ?
O11A La N4D C5D -55.0(9) . . . . ?
N4B La N4D C5D -117.2(8) . . . . ?
N4C La N4D C5D 19.0(9) . . . . ?
N4A La N4D C5D 125.1(8) . . . . ?
N7C La N4D C5D 3.9(7) . . . . ?
N7A La N4D C5D -175.8(7) . . . . ?
O1D La N4D N3D 0.1(5) . . . . ?
O1C La N4D N3D -100.3(7) . . . . ?
O1A La N4D N3D -103.5(6) . . . . ?
O1B La N4D N3D 107.7(6) . . . . ?
O11A La N4D N3D 123.0(6) . . . . ?
N4B La N4D N3D 60.8(6) . . . . ?
N4C La N4D N3D -163.0(6) . . . . ?
N4A La N4D N3D -56.9(6) . . . . ?
N7C La N4D N3D -178.1(7) . . . . ?
N7A La N4D N3D 2.2(7) . . . . ?
C5D N4D N3D C2D 177.1(9) . . . . ?
La N4D N3D C2D -1.0(10) . . . . ?
N4D N3D C2D O1D 2.0(13) . . . . ?
N4D N3D C2D C21D -177.6(8) . . . . ?
O1D C2D C21D C22D -163.0(10) . . . . ?
N3D C2D C21D C22D 16.5(15) . . . . ?
O1D C2D C21D C26D 14.9(14) . . . . ?
N3D C2D C21D C26D -165.5(9) . . . . ?
C26D C21D C22D C23D -1.1(17) . . . . ?
C2D C21D C22D C23D 176.8(11) . . . . ?
C21D C22D C23D C24D -0.3(19) . . . . ?
C22D C23D C24D C25D 1(2) . . . . ?
C22D C23D C24D Br1D -178.7(9) . . . . ?
C23D C24D C25D C26D -0.5(19) . . . . ?
Br1D C24D C25D C26D 179.4(8) . . . . ?
C22D C21D C26D C25D 1.8(15) . . . . ?
C2D C21D C26D C25D -176.3(9) . . . . ?
C24D C25D C26D C21D -1.1(16) . . . . ?
N3D C2D O1D La -2.3(13) . . . . ?
C21D C2D O1D La 177.3(6) . . . . ?
O1C La O1D C2D 152.4(7) . . . . ?
O1A La O1D C2D 64.4(8) . . . . ?
O1B La O1D C2D -58.2(8) . . . . ?
O11A La O1D C2D -117.7(7) . . . . ?
N4D La O1D C2D 1.2(7) . . . . ?
N4B La O1D C2D -114.1(8) . . . . ?
N4C La O1D C2D 66.9(12) . . . . ?
N4A La O1D C2D 120.3(8) . . . . ?
N7C La O1D C2D 2.9(8) . . . . ?
N7A La O1D C2D -176.9(8) . . . . ?
O13A S1A O11A La 53.2(10) . . . . ?
O12A S1A O11A La -82.1(9) . . . . ?
C11A S1A O11A La 167.3(10) . . . . ?
O1D La O11A S1A -65.6(10) . . . . ?
O1C La O11A S1A 49.3(9) . . . . ?
O1A La O11A S1A 111.3(9) . . . . ?
O1B La O11A S1A -133.6(9) . . . . ?
N4D La O11A S1A -148.5(8) . . . . ?
N4B La O11A S1A -69.5(9) . . . . ?
N4C La O11A S1A 112.9(9) . . . . ?
N4A La O11A S1A 31.4(10) . . . . ?
N7C La O11A S1A 164.9(9) . . . . ?
N7A La O11A S1A -14.4(9) . . . . ?
O13A S1A C11A F12A -179.3(10) . . . . ?
O12A S1A C11A F12A -58.3(12) . . . . ?
O11A S1A C11A F12A 60.0(12) . . . . ?
O13A S1A C11A F11A 58.4(13) . . . . ?
O12A S1A C11A F11A 179.4(11) . . . . ?
O11A S1A C11A F11A -62.3(12) . . . . ?
O13A S1A C11A F13A -62.9(13) . . . . ?
O12A S1A C11A F13A 58.1(13) . . . . ?
O11A S1A C11A F13A 176.4(11) . . . . ?
O11B S1B C11B F13B 57.4(10) . . . . ?
O12B S1B C11B F13B 179.2(9) . . . . ?
O13B S1B C11B F13B -61.5(10) . . . . ?
O11B S1B C11B F12B -62.8(10) . . . . ?
O12B S1B C11B F12B 58.9(10) . . . . ?
O13B S1B C11B F12B 178.3(9) . . . . ?
O11B S1B C11B F11B 178.4(9) . . . . ?
O12B S1B C11B F11B -59.9(11) . . . . ?
O13B S1B C11B F11B 59.5(10) . . . . ?
O11C S1C C11C F13C 177(2) . . . . ?
O12C S1C C11C F13C -61(2) . . . . ?
O13C S1C C11C F13C 56(2) . . . . ?
O11C S1C C11C F11C -62.9(19) . . . . ?
O12C S1C C11C F11C 59.7(19) . . . . ?
O13C S1C C11C F11C 176.6(16) . . . . ?
O11C S1C C11C F12C 50(2) . . . . ?
O12C S1C C11C F12C 172.3(18) . . . . ?
O13C S1C C11C F12C -70.7(19) . . . . ?
C101 C102 O103 C104 -171.9(19) . . . . ?
C102 O103 C104 C105 178.9(18) . . . . ?
C111 C112 O113 C114 -177(3) . . . . ?
C112 O113 C114 C115 -157(3) . . . . ?
