#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:28:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179921 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/16/7021693.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_7021693
loop_
_publ_author_name
'Ryan, Patrick E.'
'Guénée, Laure'
'Piguet, Claude'
_publ_section_title
;
 Monitoring helical twists and effective molarities in dinuclear
 triple-stranded lanthanide helicates.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11047
_journal_page_last               11055
_journal_paper_doi               10.1039/c3dt50941a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C131 H96 F6 La2 N24 O6 S2, 6(C2 H3 N), 4(C F3 O3 S), 6(C6 H6)'
_chemical_formula_sum            'C183 H150 F18 La2 N30 O18 S6'
_chemical_formula_weight         3869.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.1435(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.4414(5)
_cell_length_b                   17.70112(17)
_cell_length_c                   33.7386(5)
_cell_measurement_reflns_used    27574
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      73.2683
_cell_measurement_theta_min      2.7229
_cell_volume                     17240.6(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  SHELX-ACTA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            50385
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.43
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    5.257
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7896
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.1975
_exptl_crystal_size_min          0.1132
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.576
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         16936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.576
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0502
_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)+(0.0801P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                15646
_reflns_number_total             16936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50941a.txt
_cod_data_source_block           5
_cod_original_cell_volume        17240.6(4)
_cod_database_code               7021693
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1A C 0.65107(12) 0.60604(18) 0.47129(11) 0.0249(7) Uani 1 1 d .
H1A H 0.6274 0.5833 0.4764 0.030 Uiso 1 1 calc R
C1B C 0.58302(13) 0.8988(2) 0.45964(13) 0.0303(7) Uani 1 1 d .
H1B H 0.6122 0.8753 0.4681 0.036 Uiso 1 1 calc R
C2A C 0.69450(13) 0.5709(2) 0.48914(12) 0.0296(7) Uani 1 1 d .
H2A H 0.7000 0.5254 0.5057 0.035 Uiso 1 1 calc R
C2B C 0.58258(15) 0.9705(2) 0.47709(14) 0.0358(8) Uani 1 1 d .
H2B H 0.6107 0.9946 0.4968 0.043 Uiso 1 1 calc R
C3A C 0.72880(13) 0.6034(2) 0.48214(13) 0.0309(7) Uani 1 1 d .
H3A H 0.7582 0.5798 0.4930 0.037 Uiso 1 1 calc R
C3B C 0.54088(16) 1.0048(2) 0.46507(15) 0.0377(9) Uani 1 1 d .
H3B H 0.5396 1.0537 0.4760 0.045 Uiso 1 1 calc R
C4A C 0.72043(11) 0.67203(19) 0.45881(12) 0.0243(7) Uani 1 1 d .
C4B C 0.49983(14) 0.96709(19) 0.43630(14) 0.0320(8) Uani 1 1 d .
C5 C 0.57628(14) 0.7630(2) 0.55423(14) 0.0331(8) Uani 1 1 d .
C5A C 0.75525(13) 0.7107(2) 0.45132(14) 0.0300(8) Uani 1 1 d .
H5A H 0.7848 0.6879 0.4611 0.036 Uiso 1 1 calc R
C5B C 0.45477(16) 0.9998(2) 0.42239(17) 0.0418(10) Uani 1 1 d .
H5B H 0.4523 1.0487 0.4327 0.050 Uiso 1 1 calc R
C6A C 0.74711(14) 0.7781(2) 0.43082(15) 0.0315(8) Uani 1 1 d .
H6A H 0.7711 0.8027 0.4270 0.038 Uiso 1 1 calc R
C6B C 0.41622(15) 0.9626(2) 0.39516(16) 0.0417(10) Uani 1 1 d .
H6B H 0.3869 0.9858 0.3860 0.050 Uiso 1 1 calc R
C7A C 0.70260(12) 0.8131(2) 0.41471(12) 0.0268(7) Uani 1 1 d .
C7B C 0.41865(13) 0.88755(19) 0.37959(13) 0.0298(7) Uani 1 1 d .
C8A C 0.69303(12) 0.8842(2) 0.39437(13) 0.0300(7) Uani 1 1 d .
H8A H 0.7169 0.9124 0.3924 0.036 Uiso 1 1 calc R
C8B C 0.37891(13) 0.8464(2) 0.35239(14) 0.0318(8) Uani 1 1 d .
H8B H 0.3491 0.8679 0.3429 0.038 Uiso 1 1 calc R
C9A C 0.64881(13) 0.91328(18) 0.37726(13) 0.0284(7) Uani 1 1 d .
H9A H 0.6418 0.9615 0.3634 0.034 Uiso 1 1 calc R
C9B C 0.38343(13) 0.77454(18) 0.33949(14) 0.0272(8) Uani 1 1 d .
H9B H 0.3568 0.7458 0.3210 0.033 Uiso 1 1 calc R
C10A C 0.61456(12) 0.87051(18) 0.38076(12) 0.0229(6) Uani 1 1 d .
C10B C 0.42783(12) 0.74422(18) 0.35394(12) 0.0228(6) Uani 1 1 d .
C11A C 0.66646(12) 0.77580(16) 0.41951(12) 0.0211(7) Uani 1 1 d .
C11B C 0.46221(12) 0.85300(17) 0.39276(12) 0.0229(6) Uani 1 1 d .
C12A C 0.67578(12) 0.7039(2) 0.44232(12) 0.0233(6) Uani 1 1 d .
C12B C 0.50386(13) 0.89493(19) 0.42099(12) 0.0247(7) Uani 1 1 d .
C13A C 0.56511(12) 0.88840(17) 0.35579(11) 0.0212(6) Uani 1 1 d .
C13B C 0.43526(11) 0.67169(17) 0.33706(11) 0.0214(6) Uani 1 1 d .
C14A C 0.56746(14) 1.03262(18) 0.36088(13) 0.0314(8) Uani 1 1 d .
H14A H 0.5976 1.0248 0.3875 0.038 Uiso 1 1 calc R
H14B H 0.5473 1.0618 0.3702 0.038 Uiso 1 1 calc R
C14B C 0.36659(12) 0.5949(2) 0.33393(13) 0.0288(7) Uani 1 1 d .
H14C H 0.3659 0.6328 0.3552 0.035 Uiso 1 1 calc R
H14D H 0.3710 0.5446 0.3481 0.035 Uiso 1 1 calc R
C15A C 0.57502(17) 1.0778(2) 0.32629(16) 0.0431(10) Uani 1 1 d .
H15A H 0.5451 1.0868 0.3002 0.065 Uiso 1 1 calc R
H15B H 0.5952 1.0493 0.3172 0.065 Uiso 1 1 calc R
H15C H 0.5896 1.1262 0.3391 0.065 Uiso 1 1 calc R
C15B C 0.32066(12) 0.5961(2) 0.29247(15) 0.0358(8) Uani 1 1 d .
H15D H 0.3211 0.5590 0.2711 0.054 Uiso 1 1 calc R
H15E H 0.3153 0.6466 0.2791 0.054 Uiso 1 1 calc R
H15F H 0.2958 0.5836 0.3003 0.054 Uiso 1 1 calc R
C16A C 0.49899(12) 0.94722(18) 0.31556(12) 0.0255(7) Uani 1 1 d .
C16B C 0.42419(11) 0.55881(17) 0.30632(11) 0.0221(6) Uani 1 1 d .
C17A C 0.46223(13) 0.99731(18) 0.29326(13) 0.0298(8) Uani 1 1 d .
H17 H 0.4664 1.0505 0.2959 0.036 Uiso 1 1 calc R
C17B C 0.40940(12) 0.48676(18) 0.28873(12) 0.0271(7) Uani 1 1 d .
H17A H 0.3831 0.4635 0.2890 0.032 Uiso 1 1 calc R
C18A C 0.41947(13) 0.96483(19) 0.26709(13) 0.0292(7) Uani 1 1 d .
H18 H 0.3936 0.9972 0.2517 0.035 Uiso 1 1 calc R
C18B C 0.43490(12) 0.45125(18) 0.27094(12) 0.0266(7) Uani 1 1 d .
H18A H 0.4259 0.4020 0.2588 0.032 Uiso 1 1 calc R
C19A C 0.41243(12) 0.88594(18) 0.26211(11) 0.0237(6) Uani 1 1 d .
C19B C 0.47402(11) 0.48477(17) 0.26985(11) 0.0214(6) Uani 1 1 d .
C20A C 0.44917(12) 0.83778(17) 0.28501(11) 0.0217(6) Uani 1 1 d .
H20 H 0.4450 0.7846 0.2822 0.026 Uiso 1 1 calc R
C20B C 0.48906(11) 0.55573(16) 0.28887(11) 0.0196(6) Uani 1 1 d .
H20A H 0.5157 0.5786 0.2892 0.024 Uiso 1 1 calc R
C21A C 0.49246(11) 0.86883(17) 0.31232(11) 0.0215(6) Uani 1 1 d .
C21B C 0.46386(11) 0.59243(17) 0.30755(11) 0.0208(6) Uani 1 1 d .
C22A C 0.36409(11) 0.85591(18) 0.23276(12) 0.0254(7) Uani 1 1 d .
H22A H 0.3475 0.8516 0.2511 0.030 Uiso 1 1 calc R
H22B H 0.3473 0.8936 0.2092 0.030 Uiso 1 1 calc R
C22B C 0.5000 0.4404(2) 0.2500 0.0239(9) Uani 1 2 d S
H22C H 0.4775 0.4072 0.2264 0.029 Uiso 0.50 1 calc PR
H22D H 0.5225 0.4072 0.2736 0.029 Uiso 0.50 1 calc PR
C23A C 0.36134(12) 0.78027(16) 0.21064(12) 0.0224(7) Uani 1 1 d .
C24A C 0.32371(13) 0.7311(2) 0.20305(13) 0.0272(7) Uani 1 1 d .
H24 H 0.3019 0.7459 0.2132 0.033 Uiso 1 1 calc R
C25A C 0.31784(12) 0.66255(19) 0.18143(13) 0.0270(7) Uani 1 1 d .
H25 H 0.2926 0.6301 0.1764 0.032 Uiso 1 1 calc R
C26A C 0.35077(11) 0.64338(17) 0.16736(11) 0.0222(6) Uani 1 1 d .
C27A C 0.39486(11) 0.59174(17) 0.14080(11) 0.0197(6) Uani 1 1 d .
C28A C 0.38740(11) 0.69145(17) 0.17342(11) 0.0189(6) Uani 1 1 d .
C29A C 0.39322(11) 0.76055(18) 0.19597(11) 0.0206(6) Uani 1 1 d .
H29 H 0.4185 0.7929 0.2010 0.025 Uiso 1 1 calc R
C30A C 0.32215(12) 0.51849(18) 0.12921(12) 0.0260(7) Uani 1 1 d .
H30A H 0.3274 0.4893 0.1069 0.031 Uiso 1 1 calc R
H30B H 0.2908 0.5409 0.1139 0.031 Uiso 1 1 calc R
C31A C 0.32422(13) 0.4652(2) 0.16534(14) 0.0325(8) Uani 1 1 d .
H31A H 0.2984 0.4293 0.1526 0.049 Uiso 1 1 calc R
H31B H 0.3220 0.4944 0.1890 0.049 Uiso 1 1 calc R
H31C H 0.3536 0.4375 0.1778 0.049 Uiso 1 1 calc R
C32A C 0.41778(11) 0.53643(18) 0.12512(11) 0.0213(6) Uani 1 1 d .
C33A C 0.41758(12) 0.45872(17) 0.13370(12) 0.0251(7) Uani 1 1 d .
H33 H 0.3979 0.4392 0.1451 0.030 Uiso 1 1 calc R
C34A C 0.44610(13) 0.41185(18) 0.12537(13) 0.0298(7) Uani 1 1 d .
H34 H 0.4469 0.3594 0.1317 0.036 Uiso 1 1 calc R
C35A C 0.47442(12) 0.44126(18) 0.10737(12) 0.0259(7) Uani 1 1 d .
C36A C 0.50548(15) 0.39519(19) 0.09838(15) 0.0370(9) Uani 1 1 d .
H36 H 0.5083 0.3429 0.1055 0.044 Uiso 1 1 calc R
C37A C 0.53066(15) 0.4254(2) 0.08006(15) 0.0370(9) Uani 1 1 d .
H37 H 0.5511 0.3940 0.0744 0.044 Uiso 1 1 calc R
C38A C 0.52737(13) 0.50418(19) 0.06883(13) 0.0287(7) Uani 1 1 d .
C39A C 0.55153(14) 0.5362(2) 0.04711(14) 0.0336(8) Uani 1 1 d .
H39 H 0.5709 0.5059 0.0394 0.040 Uiso 1 1 calc R
C40A C 0.54644(13) 0.6116(2) 0.03747(13) 0.0295(7) Uani 1 1 d .
H40 H 0.5616 0.6343 0.0222 0.035 Uiso 1 1 calc R
C41A C 0.51871(12) 0.65500(19) 0.05033(12) 0.0252(7) Uani 1 1 d .
H41 H 0.5164 0.7076 0.0442 0.030 Uiso 1 1 calc R
C42A C 0.49868(12) 0.55176(19) 0.07887(11) 0.0230(7) Uani 1 1 d .
C43A C 0.47119(11) 0.51974(17) 0.09832(11) 0.0219(6) Uani 1 1 d .
F6 F 0.53169(9) 0.74717(17) 0.53860(10) 0.0491(6) Uani 1 1 d .
F7 F 0.58132(11) 0.83610(14) 0.54997(11) 0.0550(7) Uani 1 1 d .
F8 F 0.59671(10) 0.74670(19) 0.59738(9) 0.0524(7) Uani 1 1 d .
La2A La 0.550786(6) 0.719641(8) 0.397442(6) 0.01663(8) Uani 1 1 d .
N1A N 0.64100(10) 0.66985(15) 0.44742(9) 0.0223(5) Uani 1 1 d .
N1B N 0.54543(10) 0.86188(15) 0.43212(10) 0.0244(6) Uani 1 1 d .
N2A N 0.62287(9) 0.80404(15) 0.40210(9) 0.0206(5) Uani 1 1 d .
N2B N 0.46669(11) 0.78233(13) 0.37984(10) 0.0204(6) Uani 1 1 d .
N3A N 0.53405(9) 0.83279(14) 0.33868(10) 0.0215(5) Uani 1 1 d .
N3B N 0.47132(9) 0.66235(13) 0.32855(9) 0.0196(5) Uani 1 1 d .
N4A N 0.54585(10) 0.95842(14) 0.34336(10) 0.0237(6) Uani 1 1 d .
N4B N 0.40635(9) 0.61105(15) 0.32523(10) 0.0228(6) Uani 1 1 d .
N5A N 0.41421(9) 0.65908(14) 0.15578(9) 0.0195(5) Uani 1 1 d .
N6A N 0.35639(9) 0.57940(15) 0.14653(10) 0.0223(5) Uani 1 1 d .
N7A N 0.44352(9) 0.56618(14) 0.10771(9) 0.0190(5) Uani 1 1 d .
N8A N 0.49528(9) 0.62740(15) 0.07063(9) 0.0219(5) Uani 1 1 d .
O1 O 0.57714(9) 0.73139(14) 0.47996(9) 0.0287(5) Uani 1 1 d .
O2 O 0.59415(11) 0.63088(14) 0.53345(10) 0.0384(6) Uani 1 1 d .
O3 O 0.65014(10) 0.73167(18) 0.54707(11) 0.0394(7) Uani 1 1 d .
S4 S 0.60298(3) 0.70776(4) 0.52607(3) 0.02271(17) Uani 1 1 d .
C2S C 0.6449(2) 0.2656(3) 0.3540(2) 0.0574(14) Uani 1 1 d .
C3S C 0.6898(3) 0.2293(4) 0.3702(3) 0.084(2) Uani 1 1 d .
H3SA H 0.6887 0.1916 0.3484 0.126 Uiso 1 1 calc R
H3SB H 0.6976 0.2043 0.3986 0.126 Uiso 1 1 calc R
H3SC H 0.7134 0.2673 0.3744 0.126 Uiso 1 1 calc R
N1S N 0.6102(2) 0.2931(3) 0.3415(2) 0.0712(15) Uani 1 1 d .
C5S C 0.6372(2) 0.3809(3) 0.48202(18) 0.0618(14) Uani 1 1 d .
C6S C 0.6604(3) 0.3295(6) 0.4660(3) 0.111(3) Uiso 1 1 d .
H6SA H 0.6374 0.3011 0.4406 0.167 Uiso 1 1 calc R
H6SB H 0.6793 0.2944 0.4898 0.167 Uiso 1 1 calc R
H6SC H 0.6803 0.3580 0.4566 0.167 Uiso 1 1 calc R
N4S N 0.62231(18) 0.4251(3) 0.49541(17) 0.0628(12) Uani 1 1 d .
C8S C 0.3850(3) 0.7759(4) 0.4511(3) 0.083(2) Uiso 1 1 d .
C9S C 0.3418(3) 0.7390(5) 0.4242(3) 0.104(3) Uiso 1 1 d .
H9SA H 0.3194 0.7761 0.4046 0.156 Uiso 1 1 calc R
H9SB H 0.3301 0.7161 0.4435 0.156 Uiso 1 1 calc R
H9SC H 0.3465 0.6996 0.4063 0.156 Uiso 1 1 calc R
N7S N 0.4190(3) 0.8041(5) 0.4718(3) 0.107(2) Uiso 1 1 d .
C10 C 0.2884(2) 0.8868(4) 0.4777(2) 0.0702(16) Uani 1 1 d .
F14 F 0.25283(18) 0.9260(3) 0.44825(15) 0.1181(18) Uani 1 1 d .
F15 F 0.27266(17) 0.8139(2) 0.47277(16) 0.1079(16) Uani 1 1 d .
F16 F 0.32410(18) 0.8897(3) 0.46791(18) 0.1081(15) Uani 1 1 d .
O11 O 0.34306(16) 0.8672(3) 0.55976(16) 0.0819(13) Uani 1 1 d .
O12 O 0.32210(15) 0.9932(2) 0.53099(18) 0.0826(14) Uani 1 1 d .
O13 O 0.2647(2) 0.9135(4) 0.53837(19) 0.112(2) Uani 1 1 d .
S9 S 0.30771(5) 0.91882(8) 0.53285(5) 0.0619(3) Uani 1 1 d .
C10S C 0.3074(2) 0.4658(3) 0.3980(2) 0.0686(15) Uiso 1 1 d .
H10 H 0.3333 0.4578 0.4262 0.082 Uiso 1 1 calc R
C11S C 0.2961(2) 0.4133(4) 0.3645(2) 0.0657(15) Uiso 1 1 d .
H11 H 0.3143 0.3689 0.3699 0.079 Uiso 1 1 calc R
C12S C 0.2595(2) 0.4241(3) 0.3241(2) 0.0587(13) Uiso 1 1 d .
H12 H 0.2521 0.3872 0.3014 0.070 Uiso 1 1 calc R
C13S C 0.2334(2) 0.4875(3) 0.3158(2) 0.0600(13) Uiso 1 1 d .
H13 H 0.2078 0.4953 0.2874 0.072 Uiso 1 1 calc R
C14S C 0.2443(2) 0.5405(4) 0.3491(2) 0.0683(15) Uiso 1 1 d .
H14 H 0.2262 0.5850 0.3434 0.082 Uiso 1 1 calc R
C15S C 0.2810(2) 0.5296(4) 0.3902(2) 0.0667(14) Uiso 1 1 d .
H15 H 0.2880 0.5659 0.4132 0.080 Uiso 1 1 calc R
C16S C 0.5019(2) 0.2047(4) 0.3485(2) 0.0681(15) Uiso 1 1 d .
H16 H 0.5334 0.2114 0.3694 0.082 Uiso 1 1 calc R
C17S C 0.4709(2) 0.1736(4) 0.3614(2) 0.0707(15) Uiso 1 1 d .
H17B H 0.4817 0.1601 0.3918 0.085 Uiso 1 1 calc R
C18S C 0.4268(2) 0.1618(4) 0.3331(2) 0.0718(16) Uiso 1 1 d .
H18B H 0.4067 0.1392 0.3432 0.086 Uiso 1 1 calc R
C19S C 0.4099(3) 0.1826(4) 0.2885(3) 0.0847(19) Uiso 1 1 d .
H19 H 0.3785 0.1749 0.2674 0.102 Uiso 1 1 calc R
C20S C 0.4423(3) 0.2156(4) 0.2766(3) 0.082(2) Uiso 1 1 d .
H20B H 0.4319 0.2315 0.2467 0.098 Uiso 1 1 calc R
C21S C 0.4863(3) 0.2256(3) 0.3050(3) 0.0726(18) Uiso 1 1 d .
H21 H 0.5070 0.2472 0.2953 0.087 Uiso 1 1 calc R
C18 C 0.69043(13) 0.6695(2) 0.75216(14) 0.0343(8) Uani 1 1 d .
F22 F 0.67167(10) 0.69533(18) 0.71079(10) 0.0546(7) Uani 1 1 d .
F23 F 0.70022(9) 0.59616(13) 0.75081(10) 0.0483(6) Uani 1 1 d .
F24 F 0.65838(9) 0.67276(15) 0.76671(11) 0.0509(7) Uani 1 1 d .
O19 O 0.77193(12) 0.71344(19) 0.76825(14) 0.0543(9) Uani 1 1 d .
O20 O 0.75711(13) 0.6860(2) 0.83075(12) 0.0570(9) Uani 1 1 d .
O21 O 0.72368(14) 0.79801(18) 0.78610(14) 0.0551(9) Uani 1 1 d .
S17 S 0.74190(4) 0.72306(5) 0.78859(4) 0.0358(2) Uani 1 1 d .
C22S C 0.6906(2) 0.8754(4) 0.6206(2) 0.0695(15) Uiso 1 1 d .
H22 H 0.6823 0.8380 0.5981 0.083 Uiso 1 1 calc R
C23S C 0.6975(2) 0.9492(3) 0.6120(2) 0.0660(14) Uiso 1 1 d .
H23 H 0.6936 0.9626 0.5833 0.079 Uiso 1 1 calc R
C24S C 0.7097(2) 1.0025(3) 0.6440(2) 0.0602(13) Uiso 1 1 d .
H24A H 0.7148 1.0531 0.6379 0.072 Uiso 1 1 calc R
C25S C 0.7145(2) 0.9832(3) 0.6850(2) 0.0639(14) Uiso 1 1 d .
H25A H 0.7230 1.0207 0.7075 0.077 Uiso 1 1 calc R
C26S C 0.7075(2) 0.9117(4) 0.6942(2) 0.0718(16) Uiso 1 1 d .
H26 H 0.7105 0.8993 0.7228 0.086 Uiso 1 1 calc R
C27S C 0.6960(2) 0.8566(4) 0.6621(2) 0.0722(16) Uiso 1 1 d .
H27 H 0.6919 0.8058 0.6686 0.087 Uiso 1 1 calc R
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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
N1A C1A C2A 123.7(3) . .
N1A C1A H1A 118.1 . .
C2A C1A H1A 118.1 . .
N1B C1B C2B 124.1(4) . .
N1B C1B H1B 117.9 . .
C2B C1B H1B 117.9 . .
C3A C2A C1A 118.5(3) . .
C3A C2A H2A 120.7 . .
C1A C2A H2A 120.7 . .
C3B C2B C1B 118.5(4) . .
C3B C2B H2B 120.8 . .
C1B C2B H2B 120.8 . .
C2A C3A C4A 119.8(3) . .
C2A C3A H3A 120.1 . .
C4A C3A H3A 120.1 . .
C2B C3B C4B 119.4(3) . .
C2B C3B H3B 120.3 . .
C4B C3B H3B 120.3 . .
C3A C4A C12A 117.9(3) . .
C3A C4A C5A 122.9(3) . .
C12A C4A C5A 119.2(3) . .
C12B C4B C3B 117.8(3) . .
C12B C4B C5B 119.8(4) . .
C3B C4B C5B 122.4(3) . .
F7 C5 F6 109.3(4) . .
F7 C5 F8 107.9(3) . .
F6 C5 F8 107.4(3) . .
F7 C5 S4 110.8(3) . .
F6 C5 S4 111.7(3) . .
F8 C5 S4 109.6(3) . .
C6A C5A C4A 121.8(3) . .
C6A C5A H5A 119.1 . .
C4A C5A H5A 119.1 . .
C6B C5B C4B 121.2(3) . .
C6B C5B H5B 119.4 . .
C4B C5B H5B 119.4 . .
C5A C6A C7A 120.5(3) . .
C5A C6A H6A 119.8 . .
C7A C6A H6A 119.8 . .
C5B C6B C7B 120.9(4) . .
C5B C6B H6B 119.5 . .
C7B C6B H6B 119.5 . .
C8A C7A C11A 117.7(3) . .
C8A C7A C6A 122.4(3) . .
C11A C7A C6A 119.9(3) . .
C8B C7B C11B 118.1(3) . .
C8B C7B C6B 122.1(3) . .
C11B C7B C6B 119.8(3) . .
C9A C8A C7A 119.8(3) . .
C9A C8A H8A 120.1 . .
C7A C8A H8A 120.1 . .
C9B C8B C7B 119.4(3) . .
C9B C8B H8B 120.3 . .
C7B C8B H8B 120.3 . .
C8A C9A C10A 118.7(3) . .
C8A C9A H9A 120.7 . .
C10A C9A H9A 120.7 . .
C8B C9B C10B 119.1(4) . .
C8B C9B H9B 120.4 . .
C10B C9B H9B 120.4 . .
N2A C10A C9A 123.3(3) . .
N2A C10A C13A 113.4(3) . .
C9A C10A C13A 122.7(3) . .
N2B C10B C9B 123.0(3) . .
N2B C10B C13B 114.9(3) . .
C9B C10B C13B 121.7(3) . .
N2A C11A C7A 122.2(3) . .
N2A C11A C12A 118.6(3) . .
C7A C11A C12A 119.2(3) . .
N2B C11B C7B 122.5(3) . .
N2B C11B C12B 118.6(3) . .
C7B C11B C12B 118.9(3) . .
N1A C12A C4A 122.4(3) . .
N1A C12A C11A 118.3(3) . .
C4A C12A C11A 119.3(3) . .
N1B C12B C4B 122.5(3) . .
N1B C12B C11B 118.1(3) . .
C4B C12B C11B 119.4(3) . .
N3A C13A N4A 112.7(3) . .
N3A C13A C10A 120.1(3) . .
N4A C13A C10A 126.9(3) . .
N3B C13B N4B 113.2(3) . .
N3B C13B C10B 120.4(3) . .
N4B C13B C10B 126.2(3) . .
N4A C14A C15A 111.8(3) . .
N4A C14A H14A 109.2 . .
C15A C14A H14A 109.2 . .
N4A C14A H14B 109.2 . .
C15A C14A H14B 109.2 . .
H14A C14A H14B 107.9 . .
N4B C14B C15B 113.3(3) . .
N4B C14B H14C 108.9 . .
C15B C14B H14C 108.9 . .
N4B C14B H14D 108.9 . .
C15B C14B H14D 108.9 . .
H14C C14B H14D 107.7 . .
C14A C15A H15A 109.5 . .
C14A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C14A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C14B C15B H15D 109.5 . .
C14B C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C14B C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
N4A C16A C17A 132.4(3) . .
N4A C16A C21A 105.9(3) . .
C17A C16A C21A 121.6(3) . .
N4B C16B C17B 131.9(3) . .
N4B C16B C21B 105.8(3) . .
C17B C16B C21B 122.2(3) . .
C18A C17A C16A 116.1(3) . .
C18A C17A H17 121.9 . .
C16A C17A H17 121.9 . .
C18B C17B C16B 116.4(3) . .
C18B C17B H17A 121.8 . .
C16B C17B H17A 121.8 . .
C17A C18A C19A 123.2(3) . .
C17A C18A H18 118.4 . .
C19A C18A H18 118.4 . .
C17B C18B C19B 123.0(3) . .
C17B C18B H18A 118.5 . .
C19B C18B H18A 118.5 . .
C20A C19A C18A 119.5(3) . .
C20A C19A C22A 121.3(3) . .
C18A C19A C22A 119.1(3) . .
C20B C19B C18B 119.7(3) . .
C20B C19B C22B 121.5(3) . .
C18B C19B C22B 118.7(3) . .
C19A C20A C21A 118.6(3) . .
C19A C20A H20 120.7 . .
C21A C20A H20 120.7 . .
C19B C20B C21B 118.2(3) . .
C19B C20B H20A 120.9 . .
C21B C20B H20A 120.9 . .
N3A C21A C20A 129.4(3) . .
N3A C21A C16A 109.7(3) . .
C20A C21A C16A 120.9(3) . .
N3B C21B C20B 129.9(3) . .
N3B C21B C16B 109.7(3) . .
C20B C21B C16B 120.5(3) . .
C23A C22A C19A 116.2(3) . .
C23A C22A H22A 108.2 . .
C19A C22A H22A 108.2 . .
C23A C22A H22B 108.2 . .
C19A C22A H22B 108.2 . .
H22A C22A H22B 107.4 . .
C19B C22B C19B 117.5(4) . 2_655
C19B C22B H22C 107.9 . .
C19B C22B H22C 107.9 2_655 .
C19B C22B H22D 107.9 . .
C19B C22B H22D 107.9 2_655 .
H22C C22B H22D 107.2 . .
C29A C23A C24A 120.2(3) . .
C29A C23A C22A 121.0(3) . .
C24A C23A C22A 118.8(3) . .
C25A C24A C23A 122.1(3) . .
C25A C24A H24 119.0 . .
C23A C24A H24 119.0 . .
C24A C25A C26A 116.8(3) . .
C24A C25A H25 121.6 . .
C26A C25A H25 121.6 . .
N6A C26A C25A 132.0(3) . .
N6A C26A C28A 105.8(3) . .
C25A C26A C28A 122.3(3) . .
N5A C27A N6A 113.1(3) . .
N5A C27A C32A 120.3(3) . .
N6A C27A C32A 126.2(3) . .
N5A C28A C26A 110.1(3) . .
N5A C28A C29A 129.6(3) . .
C26A C28A C29A 120.2(3) . .
C23A C29A C28A 118.4(3) . .
C23A C29A H29 120.8 . .
C28A C29A H29 120.8 . .
N6A C30A C31A 112.9(3) . .
N6A C30A H30A 109.0 . .
C31A C30A H30A 109.0 . .
N6A C30A H30B 109.0 . .
C31A C30A H30B 109.0 . .
H30A C30A H30B 107.8 . .
C30A C31A H31A 109.5 . .
C30A C31A H31B 109.5 . .
H31A C31A H31B 109.5 . .
C30A C31A H31C 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
N7A C32A C33A 122.8(3) . .
N7A C32A C27A 114.8(3) . .
C33A C32A C27A 121.9(3) . .
C34A C33A C32A 119.0(3) . .
C34A C33A H33 120.5 . .
C32A C33A H33 120.5 . .
C33A C34A C35A 120.0(3) . .
C33A C34A H34 120.0 . .
C35A C34A H34 120.0 . .
C34A C35A C43A 117.1(3) . .
C34A C35A C36A 122.7(3) . .
C43A C35A C36A 120.2(3) . .
C37A C36A C35A 120.4(3) . .
C37A C36A H36 119.8 . .
C35A C36A H36 119.8 . .
C36A C37A C38A 121.4(3) . .
C36A C37A H37 119.3 . .
C38A C37A H37 119.3 . .
C42A C38A C39A 118.0(3) . .
C42A C38A C37A 119.7(3) . .
C39A C38A C37A 122.3(3) . .
C40A C39A C38A 118.7(3) . .
C40A C39A H39 120.7 . .
C38A C39A H39 120.7 . .
C39A C40A C41A 119.3(3) . .
C39A C40A H40 120.4 . .
C41A C40A H40 120.4 . .
N8A C41A C40A 124.1(3) . .
N8A C41A H41 117.9 . .
C40A C41A H41 117.9 . .
N8A C42A C38A 122.7(3) . .
N8A C42A C43A 118.0(3) . .
C38A C42A C43A 119.2(3) . .
N7A C43A C35A 122.4(3) . .
N7A C43A C42A 118.7(3) . .
C35A C43A C42A 118.9(3) . .
O1 La2A N3A 127.20(8) . .
O1 La2A N2A 92.37(8) . .
N3A La2A N2A 60.86(8) . .
O1 La2A N7A 98.83(8) . 2_655
N3A La2A N7A 133.54(8) . 2_655
N2A La2A N7A 117.93(8) . 2_655
O1 La2A N5A 136.24(8) . 2_655
N3A La2A N5A 79.24(8) . 2_655
N2A La2A N5A 69.54(8) . 2_655
N7A La2A N5A 60.65(8) 2_655 2_655
O1 La2A N8A 65.58(9) . 2_655
N3A La2A N8A 140.22(8) . 2_655
N2A La2A N8A 155.87(8) . 2_655
N7A La2A N8A 59.89(8) 2_655 2_655
N5A La2A N8A 119.13(8) 2_655 2_655
O1 La2A N2B 90.48(9) . .
N3A La2A N2B 72.17(8) . .
N2A La2A N2B 122.26(8) . .
N7A La2A N2B 118.48(8) 2_655 .
N5A La2A N2B 133.09(9) 2_655 .
N8A La2A N2B 70.13(8) 2_655 .
O1 La2A N3B 132.59(8) . .
N3A La2A N3B 81.73(8) . .
N2A La2A N3B 134.38(8) . .
N7A La2A N3B 69.23(7) 2_655 .
N5A La2A N3B 79.14(8) 2_655 .
N8A La2A N3B 69.21(8) 2_655 .
N2B La2A N3B 60.81(8) . .
O1 La2A N1A 67.81(8) . .
N3A La2A N1A 119.11(8) . .
N2A La2A N1A 59.86(8) . .
N7A La2A N1A 68.87(8) 2_655 .
N5A La2A N1A 68.68(8) 2_655 .
N8A La2A N1A 100.66(8) 2_655 .
N2B La2A N1A 158.23(8) . .
N3B La2A N1A 135.82(8) . .
O1 La2A N1B 61.40(8) . .
N3A La2A N1B 67.10(8) . .
N2A La2A N1B 72.48(8) . .
N7A La2A N1B 159.07(8) 2_655 .
N5A La2A N1B 138.08(8) 2_655 .
N8A La2A N1B 102.78(8) 2_655 .
N2B La2A N1B 59.01(8) . .
N3B La2A N1B 117.90(8) . .
N1A La2A N1B 106.25(8) . .
C1A N1A C12A 117.5(3) . .
C1A N1A La2A 122.3(2) . .
C12A N1A La2A 119.3(2) . .
C1B N1B C12B 117.6(3) . .
C1B N1B La2A 121.5(2) . .
C12B N1B La2A 120.8(2) . .
C10A N2A C11A 118.1(3) . .
C10A N2A La2A 119.6(2) . .
C11A N2A La2A 121.5(2) . .
C10B N2B C11B 117.8(3) . .
C10B N2B La2A 118.9(2) . .
C11B N2B La2A 123.0(2) . .
C13A N3A C21A 105.0(3) . .
C13A N3A La2A 111.7(2) . .
C21A N3A La2A 128.6(2) . .
C13B N3B C21B 104.7(3) . .
C13B N3B La2A 110.3(2) . .
C21B N3B La2A 129.4(2) . .
C13A N4A C16A 106.5(3) . .
C13A N4A C14A 128.1(3) . .
C16A N4A C14A 124.7(3) . .
C13B N4B C16B 106.5(3) . .
C13B N4B C14B 130.0(3) . .
C16B N4B C14B 123.2(3) . .
C27A N5A C28A 104.7(3) . .
C27A N5A La2A 111.4(2) . 2_655
C28A N5A La2A 130.51(19) . 2_655
C27A N6A C26A 106.3(3) . .
C27A N6A C30A 129.6(3) . .
C26A N6A C30A 123.5(3) . .
C32A N7A C43A 118.6(3) . .
C32A N7A La2A 119.7(2) . 2_655
C43A N7A La2A 121.1(2) . 2_655
C41A N8A C42A 117.1(3) . .
C41A N8A La2A 121.8(2) . 2_655
C42A N8A La2A 120.8(2) . 2_655
S4 O1 La2A 154.00(15) . .
O3 S4 O2 116.69(19) . .
O3 S4 O1 114.28(18) . .
O2 S4 O1 113.30(17) . .
O3 S4 C5 103.75(18) . .
O2 S4 C5 103.70(18) . .
O1 S4 C5 102.90(17) . .
N1S C2S C3S 179.5(7) . .
C2S C3S H3SA 109.5 . .
C2S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
C2S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
N4S C5S C6S 174.0(8) . .
C5S C6S H6SA 109.5 . .
C5S C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
C5S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
N7S C8S C9S 179.1(11) . .
C8S C9S H9SA 109.5 . .
C8S C9S H9SB 109.5 . .
H9SA C9S H9SB 109.5 . .
C8S C9S H9SC 109.5 . .
H9SA C9S H9SC 109.5 . .
H9SB C9S H9SC 109.5 . .
F14 C10 F16 110.6(6) . .
F14 C10 F15 104.6(6) . .
F16 C10 F15 108.8(5) . .
F14 C10 S9 113.0(4) . .
F16 C10 S9 108.5(5) . .
F15 C10 S9 111.3(5) . .
O12 S9 O11 116.2(3) . .
O12 S9 O13 114.4(3) . .
O11 S9 O13 114.0(3) . .
O12 S9 C10 102.6(3) . .
O11 S9 C10 105.2(3) . .
O13 S9 C10 102.1(3) . .
C15S C10S C11S 119.4(6) . .
C15S C10S H10 120.3 . .
C11S C10S H10 120.3 . .
C12S C11S C10S 121.0(6) . .
C12S C11S H11 119.5 . .
C10S C11S H11 119.5 . .
C11S C12S C13S 120.2(6) . .
C11S C12S H12 119.9 . .
C13S C12S H12 119.9 . .
C12S C13S C14S 119.4(6) . .
C12S C13S H13 120.3 . .
C14S C13S H13 120.3 . .
C15S C14S C13S 120.8(6) . .
C15S C14S H14 119.6 . .
C13S C14S H14 119.6 . .
C14S C15S C10S 119.2(6) . .
C14S C15S H15 120.4 . .
C10S C15S H15 120.4 . .
C21S C16S C17S 118.9(7) . .
C21S C16S H16 120.5 . .
C17S C16S H16 120.5 . .
C18S C17S C16S 122.6(7) . .
C18S C17S H17B 118.7 . .
C16S C17S H17B 118.7 . .
C17S C18S C19S 119.8(7) . .
C17S C18S H18B 120.1 . .
C19S C18S H18B 120.1 . .
C18S C19S C20S 116.1(8) . .
C18S C19S H19 122.0 . .
C20S C19S H19 122.0 . .
C21S C20S C19S 123.4(8) . .
C21S C20S H20B 118.3 . .
C19S C20S H20B 118.3 . .
C20S C21S C16S 119.2(8) . .
C20S C21S H21 120.4 . .
C16S C21S H21 120.4 . .
F22 C18 F24 108.2(3) . .
F22 C18 F23 107.5(4) . .
F24 C18 F23 106.9(3) . .
F22 C18 S17 111.7(3) . .
F24 C18 S17 110.8(3) . .
F23 C18 S17 111.6(3) . .
O20 S17 O19 114.7(2) . .
O20 S17 O21 115.2(2) . .
O19 S17 O21 115.6(2) . .
O20 S17 C18 103.0(2) . .
O19 S17 C18 103.2(2) . .
O21 S17 C18 102.4(2) . .
C27S C22S C23S 119.2(6) . .
C27S C22S H22 120.4 . .
C23S C22S H22 120.4 . .
C24S C23S C22S 120.8(6) . .
C24S C23S H23 119.6 . .
C22S C23S H23 119.6 . .
C23S C24S C25S 119.4(6) . .
C23S C24S H24A 120.3 . .
C25S C24S H24A 120.3 . .
C26S C25S C24S 121.0(6) . .
C26S C25S H25A 119.5 . .
C24S C25S H25A 119.5 . .
C25S C26S C27S 119.9(7) . .
C25S C26S H26 120.0 . .
C27S C26S H26 120.0 . .
C22S C27S C26S 119.6(6) . .
C22S C27S H27 120.2 . .
C26S C27S H27 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.338(4) .
C1A C2A 1.400(5) .
C1A H1A 0.9500 .
C1B N1B 1.320(5) .
C1B C2B 1.401(5) .
C1B H1B 0.9500 .
C2A C3A 1.366(5) .
C2A H2A 0.9500 .
C2B C3B 1.365(6) .
C2B H2B 0.9500 .
C3A C4A 1.404(5) .
C3A H3A 0.9500 .
C3B C4B 1.408(6) .
C3B H3B 0.9500 .
C4A C12A 1.411(5) .
C4A C5A 1.438(5) .
C4B C12B 1.406(5) .
C4B C5B 1.438(6) .
C5 F7 1.320(5) .
C5 F6 1.324(5) .
C5 F8 1.327(5) .
C5 S4 1.833(4) .
C5A C6A 1.344(5) .
C5A H5A 0.9500 .
C5B C6B 1.340(6) .
C5B H5B 0.9500 .
C6A C7A 1.431(5) .
C6A H6A 0.9500 .
C6B C7B 1.443(5) .
C6B H6B 0.9500 .
C7A C8A 1.400(5) .
C7A C11A 1.418(5) .
C7B C8B 1.399(5) .
C7B C11B 1.413(5) .
C8A C9A 1.378(5) .
C8A H8A 0.9500 .
C8B C9B 1.373(5) .
C8B H8B 0.9500 .
C9A C10A 1.393(5) .
C9A H9A 0.9500 .
C9B C10B 1.400(5) .
C9B H9B 0.9500 .
C10A N2A 1.341(4) .
C10A C13A 1.466(5) .
C10B N2B 1.343(5) .
C10B C13B 1.468(4) .
C11A N2A 1.355(4) .
C11A C12A 1.447(5) .
C11B N2B 1.354(4) .
C11B C12B 1.452(5) .
C12A N1A 1.357(4) .
C12B N1B 1.357(4) .
C13A N3A 1.337(4) .
C13A N4A 1.365(4) .
C13B N3B 1.336(4) .
C13B N4B 1.360(4) .
C14A N4A 1.479(4) .
C14A C15A 1.524(6) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14B N4B 1.476(4) .
C14B C15B 1.508(5) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16A N4A 1.389(5) .
C16A C17A 1.398(5) .
C16A C21A 1.400(4) .
C16B N4B 1.391(4) .
C16B C17B 1.396(4) .
C16B C21B 1.401(4) .
C17A C18A 1.384(5) .
C17A H17 0.9500 .
C17B C18B 1.376(5) .
C17B H17A 0.9500 .
C18A C19A 1.413(5) .
C18A H18 0.9500 .
C18B C19B 1.416(5) .
C18B H18A 0.9500 .
C19A C20A 1.380(5) .
C19A C22A 1.518(5) .
C19B C20B 1.393(4) .
C19B C22B 1.513(4) .
C20A C21A 1.394(5) .
C20A H20 0.9500 .
C20B C21B 1.399(4) .
C20B H20A 0.9500 .
C21A N3A 1.387(4) .
C21B N3B 1.391(4) .
C22A C23A 1.516(4) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C22B C19B 1.513(4) 2_655
C22B H22C 0.9900 .
C22B H22D 0.9900 .
C23A C29A 1.380(5) .
C23A C24A 1.424(5) .
C24A C25A 1.384(5) .
C24A H24 0.9500 .
C25A C26A 1.395(4) .
C25A H25 0.9500 .
C26A N6A 1.388(4) .
C26A C28A 1.399(4) .
C27A N5A 1.335(4) .
C27A N6A 1.365(4) .
C27A C32A 1.466(4) .
C28A N5A 1.382(4) .
C28A C29A 1.407(4) .
C29A H29 0.9500 .
C30A N6A 1.465(4) .
C30A C31A 1.518(5) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C32A N7A 1.329(4) .
C32A C33A 1.406(4) .
C33A C34A 1.364(5) .
C33A H33 0.9500 .
C34A C35A 1.412(5) .
C34A H34 0.9500 .
C35A C43A 1.416(4) .
C35A C36A 1.432(5) .
C36A C37A 1.340(6) .
C36A H36 0.9500 .
C37A C38A 1.436(5) .
C37A H37 0.9500 .
C38A C42A 1.406(5) .
C38A C39A 1.413(5) .
C39A C40A 1.366(5) .
C39A H39 0.9500 .
C40A C41A 1.394(5) .
C40A H40 0.9500 .
C41A N8A 1.327(4) .
C41A H41 0.9500 .
C42A N8A 1.362(4) .
C42A C43A 1.443(5) .
C43A N7A 1.357(4) .
La2A O1 2.520(3) .
La2A N3A 2.694(3) .
La2A N2A 2.719(3) .
La2A N7A 2.734(3) 2_655
La2A N5A 2.743(3) 2_655
La2A N8A 2.744(3) 2_655
La2A N2B 2.748(3) .
La2A N3B 2.759(3) .
La2A N1A 2.772(3) .
La2A N1B 2.815(3) .
N5A La2A 2.743(3) 2_655
N7A La2A 2.734(3) 2_655
N8A La2A 2.744(3) 2_655
O1 S4 1.452(3) .
O2 S4 1.436(3) .
O3 S4 1.426(3) .
C2S N1S 1.117(8) .
C2S C3S 1.454(10) .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
C5S N4S 1.117(7) .
C5S C6S 1.434(11) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
C8S N7S 1.116(10) .
C8S C9S 1.433(12) .
C9S H9SA 0.9800 .
C9S H9SB 0.9800 .
C9S H9SC 0.9800 .
C10 F14 1.324(7) .
C10 F16 1.341(8) .
C10 F15 1.371(8) .
C10 S9 1.765(7) .
O11 S9 1.423(4) .
O12 S9 1.408(5) .
O13 S9 1.491(6) .
C10S C15S 1.369(8) .
C10S C11S 1.377(8) .
C10S H10 0.9500 .
C11S C12S 1.352(9) .
C11S H11 0.9500 .
C12S C13S 1.356(8) .
C12S H12 0.9500 .
C13S C14S 1.380(8) .
C13S H13 0.9500 .
C14S C15S 1.367(9) .
C14S H14 0.9500 .
C15S H15 0.9500 .
C16S C21S 1.367(10) .
C16S C17S 1.378(9) .
C16S H16 0.9500 .
C17S C18S 1.326(9) .
C17S H17B 0.9500 .
C18S C19S 1.396(10) .
C18S H18B 0.9500 .
C19S C20S 1.412(11) .
C19S H19 0.9500 .
C20S C21S 1.319(11) .
C20S H20B 0.9500 .
C21S H21 0.9500 .
C18 F22 1.324(5) .
C18 F24 1.338(5) .
C18 F23 1.342(4) .
C18 S17 1.824(4) .
O19 S17 1.435(4) .
O20 S17 1.434(4) .
O21 S17 1.439(3) .
C22S C27S 1.368(9) .
C22S C23S 1.378(9) .
C22S H22 0.9500 .
C23S C24S 1.348(8) .
C23S H23 0.9500 .
C24S C25S 1.365(8) .
C24S H24A 0.9500 .
C25S C26S 1.346(8) .
C25S H25A 0.9500 .
C26S C27S 1.377(9) .
C26S H26 0.9500 .
C27S H27 0.9500 .
