# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_crs301
_database_code_depnum_ccdc_archive 'CCDC 2481278'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;
_audit_creation_date             2025-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72.87 H100.61 La S2, C3 H7'
_chemical_formula_sum            'C75.87 H107.61 La S2'
_chemical_formula_weight         1222.69
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1776(11)
_cell_length_b                   18.2359(10)
_cell_length_c                   36.0813(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.179(2)
_cell_angle_gamma                90
_cell_volume                     13931.4(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    101.00
_cell_measurement_theta_max      77.44
_cell_measurement_theta_min      3.41
_shelx_estimated_absorpt_T_max   0.513
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    5.578
_exptl_absorpt_correction_T_max  0.6170
_exptl_absorpt_correction_T_min  0.4764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0938 after correction.
The Ratio of minimum to maximum transmission is 0.7721.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5215
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 -2.00 0.0850
-3.00 -3.00 -2.00 0.0690
-2.00 -3.00 -3.00 0.0710
-2.00 3.00 -1.00 0.0690
-2.00 -2.00 -3.00 0.0680
-1.00 1.00 2.00 0.0610
-1.00 -1.00 -3.00 0.0830
-1.00 -1.00 3.00 0.0560
-1.00 0.00 -3.00 0.0860
-1.00 1.00 -3.00 0.0880
0.00 0.00 1.00 0.0360
0.00 -2.00 1.00 0.0620
1.00 1.00 -3.00 0.0690
1.00 0.00 3.00 0.0470
1.00 -1.00 3.00 0.0490
1.00 -1.00 2.00 0.0500
1.00 -1.00 -3.00 0.0610
2.00 0.00 1.00 0.0760
3.00 -3.00 1.00 0.0570
3.00 -1.00 -3.00 0.0680

_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            125351
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.593
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      101.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker IuS DIAMOND II'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14605
_reflns_number_total             14771
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX6 2024.9-1, 2024'
_computing_cell_refinement       'Bruker SAINT 8.40b, 2013'
_computing_data_reduction        'Bruker SAINT 8.40b, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/7 (XT)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         14771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+66.4253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: La1(0.87) La1A(0.13) S1(0.87) S1A(0.13) S2(0.87) S2A(0.13)
 C1(0.87) H1A(0.87) H1B(0.87) H1C(0.87) H56(0.55) H56A(0.45) C57(0.55)
 H57A(0.55) H57B(0.55) H57C(0.55) C57A(0.45) H57D(0.45) H57E(0.45) H57F(0.45)
 H74A(0.55) H74B(0.55) H74C(0.55) H74D(0.45) H74E(0.45) H74F(0.45) C75(0.55)
 H75A(0.55) H75B(0.55) C75A(0.45) H75C(0.45) H75D(0.45) C76(0.55) H76C(0.55)
 H76D(0.55) C76A(0.45) H76A(0.45) H76B(0.45)
3.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C20(H20), C29(H29), C32(H32), C35(H35), C50(H50),
 C53(H53), C56(H56), C56(H56A), C65(H65), C68(H68), C71(H71)
3.b Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C75A(H75C,H75D), C76(H76C,H76D), C76A(H76A,H76B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C25(H25), C27(H27), C40(H40),
 C41(H41), C42(H42), C46(H46), C48(H48), C61(H61), C63(H63)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C),
 C57A(H57D,H57E,H57F), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C74(H74D,H74E,H74F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.60525(2) 0.44364(3) 0.65353(2) 0.01717(7) Uani 0.87 1 d . . P A 1
La1A La 0.6106(3) 0.4455(3) 0.64340(15) 0.0708(18) Uani 0.13 1 d . . P A 2
S1 S 0.60205(9) 0.58719(11) 0.62195(5) 0.0228(3) Uani 0.87 1 d . . P A 1
S1A S 0.6134(9) 0.5836(12) 0.6106(5) 0.056(5) Uani 0.13 1 d . . P A 2
S2 S 0.63377(8) 0.30085(10) 0.62587(5) 0.0210(3) Uani 0.87 1 d . . P A 1
S2A S 0.6385(12) 0.3017(12) 0.6186(7) 0.097(9) Uani 0.13 1 d . . P A 2
C1 C 0.57929(19) 0.4363(2) 0.72100(10) 0.0322(8) Uani 0.87 1 d . . P A 1
H1A H 0.617946 0.426701 0.735589 0.048 Uiso 0.87 1 calc R U P A 1
H1B H 0.549018 0.396518 0.724833 0.048 Uiso 0.87 1 calc R U P A 1
H1C H 0.560769 0.482858 0.728908 0.048 Uiso 0.87 1 calc R U P A 1
C2 C 0.53336(14) 0.61679(16) 0.59866(8) 0.0215(6) Uani 1 1 d . . . . .
C3 C 0.48065(14) 0.57098(15) 0.59438(8) 0.0209(6) Uani 1 1 d . . . . .
C4 C 0.42670(14) 0.59556(17) 0.57546(8) 0.0251(6) Uani 1 1 d . . . . .
H4 H 0.391363 0.563880 0.572391 0.030 Uiso 1 1 calc R U . . .
C5 C 0.42433(15) 0.66616(17) 0.56105(9) 0.0276(6) Uani 1 1 d . . . . .
H5 H 0.387713 0.682656 0.547880 0.033 Uiso 1 1 calc R U . . .
C6 C 0.47592(15) 0.71250(17) 0.56604(9) 0.0267(6) Uani 1 1 d . . . . .
H6 H 0.473855 0.761002 0.556484 0.032 Uiso 1 1 calc R U . . .
C7 C 0.53061(14) 0.68939(16) 0.58477(8) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.48130(13) 0.49661(16) 0.61198(8) 0.0220(6) Uani 1 1 d . . . . .
C9 C 0.50189(14) 0.43385(16) 0.59233(8) 0.0227(6) Uani 1 1 d . . . . .
C10 C 0.50044(14) 0.36529(16) 0.60963(9) 0.0258(6) Uani 1 1 d . . . . .
H10 H 0.513324 0.323301 0.596163 0.031 Uiso 1 1 calc R U . A 1
C11 C 0.48055(14) 0.35639(17) 0.64631(9) 0.0280(6) Uani 1 1 d . . . . .
C12 C 0.46029(15) 0.41871(18) 0.66488(9) 0.0300(7) Uani 1 1 d . . . . .
H12 H 0.447349 0.414149 0.689829 0.036 Uiso 1 1 calc R U . A 1
C13 C 0.45832(15) 0.48756(17) 0.64816(9) 0.0270(6) Uani 1 1 d . . . . .
C14 C 0.52038(18) 0.44039(18) 0.55191(9) 0.0325(7) Uani 1 1 d . . . . .
H14 H 0.536272 0.491301 0.547737 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4607(2) 0.4294(2) 0.52768(11) 0.0495(10) Uani 1 1 d . . . . .
H15A H 0.471657 0.432206 0.501470 0.074 Uiso 1 1 calc R U . . .
H15B H 0.429884 0.467782 0.533262 0.074 Uiso 1 1 calc R U . . .
H15C H 0.442330 0.381229 0.532853 0.074 Uiso 1 1 calc R U . . .
C16 C 0.5712(2) 0.3870(3) 0.54026(11) 0.0541(11) Uani 1 1 d . . . . .
H16A H 0.608115 0.391851 0.556922 0.081 Uiso 1 1 calc R U . . .
H16B H 0.583492 0.397863 0.514801 0.081 Uiso 1 1 calc R U . . .
H16C H 0.554892 0.336797 0.541529 0.081 Uiso 1 1 calc R U . . .
C17 C 0.48045(17) 0.28072(19) 0.66469(11) 0.0370(8) Uani 1 1 d . . . . .
H17 H 0.524264 0.271578 0.674473 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4650(3) 0.2199(2) 0.63754(14) 0.0639(14) Uani 1 1 d . . . . .
H18A H 0.461911 0.173310 0.650903 0.096 Uiso 1 1 calc R U . . .
H18B H 0.498401 0.216545 0.619231 0.096 Uiso 1 1 calc R U . . .
H18C H 0.424614 0.230473 0.624888 0.096 Uiso 1 1 calc R U . . .
C19 C 0.4367(3) 0.2762(2) 0.69736(13) 0.0589(12) Uani 1 1 d . . . . .
H19A H 0.393465 0.287596 0.689077 0.088 Uiso 1 1 calc R U . . .
H19B H 0.450312 0.311501 0.716381 0.088 Uiso 1 1 calc R U . . .
H19C H 0.438116 0.226540 0.707739 0.088 Uiso 1 1 calc R U . . .
C20 C 0.42704(18) 0.55170(19) 0.66781(10) 0.0355(8) Uani 1 1 d . . . . .
H20 H 0.420589 0.591339 0.648963 0.043 Uiso 1 1 calc R U . . .
C21 C 0.36187(19) 0.5306(2) 0.68161(11) 0.0460(9) Uani 1 1 d . . . . .
H21A H 0.336880 0.509132 0.661177 0.069 Uiso 1 1 calc R U . . .
H21B H 0.340428 0.574368 0.690814 0.069 Uiso 1 1 calc R U . . .
H21C H 0.366452 0.494671 0.701693 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4676(2) 0.5837(2) 0.69888(12) 0.0456(9) Uani 1 1 d . . . . .
H22A H 0.471779 0.547848 0.719034 0.068 Uiso 1 1 calc R U . . .
H22B H 0.447846 0.628420 0.708175 0.068 Uiso 1 1 calc R U . . .
H22C H 0.509567 0.595379 0.689516 0.068 Uiso 1 1 calc R U . . .
C23 C 0.58488(14) 0.74089(16) 0.59093(9) 0.0235(6) Uani 1 1 d . . . . .
C24 C 0.59235(15) 0.77773(16) 0.62507(9) 0.0264(6) Uani 1 1 d . . . . .
C25 C 0.64458(16) 0.82465(18) 0.63074(10) 0.0313(7) Uani 1 1 d . . . . .
H25 H 0.649235 0.849843 0.653681 0.038 Uiso 1 1 calc R U . . .
C26 C 0.68903(15) 0.83490(17) 0.60389(10) 0.0299(7) Uani 1 1 d . . . . .
C27 C 0.68037(16) 0.79935(18) 0.57007(10) 0.0312(7) Uani 1 1 d . . . . .
H27 H 0.710317 0.806990 0.551209 0.037 Uiso 1 1 calc R U . . .
C28 C 0.62919(15) 0.75277(17) 0.56285(9) 0.0272(6) Uani 1 1 d . . . . .
C29 C 0.54294(16) 0.77007(18) 0.65479(9) 0.0300(7) Uani 1 1 d . . . . .
H29 H 0.519867 0.722991 0.650203 0.036 Uiso 1 1 calc R U . . .
C30 C 0.49537(18) 0.8322(2) 0.65087(12) 0.0452(9) Uani 1 1 d . . . . .
H30A H 0.462930 0.826735 0.669663 0.068 Uiso 1 1 calc R U . . .
H30B H 0.475492 0.830515 0.626120 0.068 Uiso 1 1 calc R U . . .
H30C H 0.517013 0.879238 0.654320 0.068 Uiso 1 1 calc R U . . .
C31 C 0.57017(19) 0.7676(2) 0.69410(10) 0.0447(9) Uani 1 1 d . . . . .
H31A H 0.602205 0.728913 0.695946 0.067 Uiso 1 1 calc R U . . .
H31B H 0.536302 0.757287 0.711459 0.067 Uiso 1 1 calc R U . . .
H31C H 0.589543 0.814983 0.700236 0.067 Uiso 1 1 calc R U . . .
C32 C 0.74582(17) 0.8841(2) 0.61138(11) 0.0374(8) Uani 1 1 d . . . . .
H32 H 0.742837 0.902606 0.637387 0.045 Uiso 1 1 calc R U . . .
C33 C 0.74550(19) 0.9504(2) 0.58590(13) 0.0464(10) Uani 1 1 d . . . . .
H33A H 0.749062 0.934119 0.560142 0.070 Uiso 1 1 calc R U . . .
H33B H 0.781283 0.982317 0.592411 0.070 Uiso 1 1 calc R U . . .
H33C H 0.705962 0.977594 0.588687 0.070 Uiso 1 1 calc R U . . .
C34 C 0.80763(18) 0.8424(2) 0.60866(14) 0.0500(10) Uani 1 1 d . . . . .
H34A H 0.807938 0.801530 0.626295 0.075 Uiso 1 1 calc R U . . .
H34B H 0.842964 0.875428 0.614476 0.075 Uiso 1 1 calc R U . . .
H34C H 0.811849 0.823316 0.583438 0.075 Uiso 1 1 calc R U . . .
C35 C 0.62276(16) 0.71546(19) 0.52530(9) 0.0313(7) Uani 1 1 d . . . . .
H35 H 0.584852 0.682830 0.525998 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6116(3) 0.7708(2) 0.49442(11) 0.0554(11) Uani 1 1 d . . . . .
H36A H 0.573478 0.799363 0.499463 0.083 Uiso 1 1 calc R U . . .
H36B H 0.606077 0.745017 0.470757 0.083 Uiso 1 1 calc R U . . .
H36C H 0.647944 0.803906 0.493121 0.083 Uiso 1 1 calc R U . . .
C37 C 0.6797(2) 0.6674(2) 0.51745(12) 0.0472(9) Uani 1 1 d . . . . .
H37A H 0.672855 0.641715 0.493833 0.071 Uiso 1 1 calc R U . . .
H37B H 0.685282 0.631367 0.537419 0.071 Uiso 1 1 calc R U . . .
H37C H 0.717573 0.698002 0.516038 0.071 Uiso 1 1 calc R U . . .
C38 C 0.71180(15) 0.26915(16) 0.63193(8) 0.0250(6) Uani 1 1 d . . . . .
C39 C 0.75952(15) 0.31498(17) 0.64616(9) 0.0289(7) Uani 1 1 d . . . . .
C40 C 0.82111(16) 0.28911(19) 0.65000(12) 0.0399(9) Uani 1 1 d . . . . .
H40 H 0.853150 0.320480 0.659784 0.048 Uiso 1 1 calc R U . . .
C41 C 0.83622(17) 0.2184(2) 0.63978(13) 0.0437(9) Uani 1 1 d . . . . .
H41 H 0.878621 0.201607 0.641686 0.052 Uiso 1 1 calc R U . . .
C42 C 0.78864(16) 0.17212(18) 0.62668(11) 0.0351(8) Uani 1 1 d . . . . .
H42 H 0.798792 0.123023 0.620312 0.042 Uiso 1 1 calc R U . . .
C43 C 0.72657(15) 0.19602(16) 0.62267(9) 0.0262(6) Uani 1 1 d . . . . .
C44 C 0.74498(14) 0.39186(16) 0.65765(9) 0.0257(6) Uani 1 1 d . . . . .
C45 C 0.74474(14) 0.44880(17) 0.63093(9) 0.0247(6) Uani 1 1 d . . . . .
C46 C 0.73467(14) 0.52088(16) 0.64247(9) 0.0239(6) Uani 1 1 d . . . . .
H46 H 0.734610 0.558976 0.624507 0.029 Uiso 1 1 calc R U . A 1
C47 C 0.72469(14) 0.53885(16) 0.67951(9) 0.0233(6) Uani 1 1 d . . . . .
C48 C 0.72482(16) 0.48154(18) 0.70524(9) 0.0301(7) Uani 1 1 d . . . . .
H48 H 0.717165 0.492603 0.730485 0.036 Uiso 1 1 calc R U . . .
C49 C 0.73581(16) 0.40837(18) 0.69529(10) 0.0318(7) Uani 1 1 d . . . . .
C50 C 0.75889(18) 0.43207(19) 0.59041(10) 0.0346(7) Uani 1 1 d . . . . .
H50 H 0.742238 0.382001 0.584518 0.041 Uiso 1 1 calc R U . . .
C51 C 0.8306(2) 0.4312(3) 0.58525(14) 0.0559(12) Uani 1 1 d . . . . .
H51A H 0.848266 0.479066 0.592102 0.084 Uiso 1 1 calc R U . . .
H51B H 0.839736 0.420677 0.559268 0.084 Uiso 1 1 calc R U . . .
H51C H 0.849645 0.393141 0.601098 0.084 Uiso 1 1 calc R U . . .
C52 C 0.7278(2) 0.4863(2) 0.56342(11) 0.0516(11) Uani 1 1 d . . . . .
H52A H 0.683228 0.492463 0.569614 0.077 Uiso 1 1 calc R U . . .
H52B H 0.730737 0.467557 0.538070 0.077 Uiso 1 1 calc R U . . .
H52C H 0.749344 0.533760 0.565284 0.077 Uiso 1 1 calc R U . . .
C53 C 0.71871(16) 0.61888(17) 0.69041(9) 0.0295(7) Uani 1 1 d . . . . .
H53 H 0.688004 0.642271 0.672610 0.035 Uiso 1 1 calc R U . . .
C54 C 0.78241(19) 0.6579(2) 0.68622(12) 0.0458(10) Uani 1 1 d . . . . .
H54A H 0.813086 0.637790 0.704211 0.069 Uiso 1 1 calc R U . . .
H54B H 0.777103 0.710508 0.690715 0.069 Uiso 1 1 calc R U . . .
H54C H 0.797706 0.650271 0.661060 0.069 Uiso 1 1 calc R U . . .
C55 C 0.69400(18) 0.6307(2) 0.72936(10) 0.0377(8) Uani 1 1 d . . . . .
H55A H 0.652646 0.607154 0.731466 0.057 Uiso 1 1 calc R U . . .
H55B H 0.689858 0.683416 0.734101 0.057 Uiso 1 1 calc R U . . .
H55C H 0.723614 0.609256 0.747547 0.057 Uiso 1 1 calc R U . . .
C56 C 0.7419(3) 0.3511(3) 0.72604(13) 0.0595(13) Uani 1 1 d . . . . .
H56 H 0.780812 0.324966 0.718056 0.071 Uiso 0.55 1 calc R U P B 1
H56A H 0.719457 0.380435 0.745144 0.071 Uiso 0.45 1 calc R U P C 2
C57 C 0.7610(4) 0.3718(4) 0.7631(2) 0.0498(18) Uani 0.55 1 d . . P D 1
H57A H 0.800177 0.400379 0.762256 0.075 Uiso 0.55 1 calc R U P D 1
H57B H 0.768130 0.327645 0.778062 0.075 Uiso 0.55 1 calc R U P D 1
H57C H 0.727812 0.401568 0.774172 0.075 Uiso 0.55 1 calc R U P D 1
C57A C 0.8035(6) 0.3542(5) 0.7443(3) 0.062(3) Uani 0.45 1 d . . P D 2
H57D H 0.834788 0.330541 0.728656 0.092 Uiso 0.45 1 calc R U P D 2
H57E H 0.801860 0.328598 0.768169 0.092 Uiso 0.45 1 calc R U P D 2
H57F H 0.815417 0.405494 0.748496 0.092 Uiso 0.45 1 calc R U P D 2
C58 C 0.6959(3) 0.2892(2) 0.72513(12) 0.0580(12) Uani 1 1 d . . . . .
H58A H 0.654079 0.307199 0.731862 0.087 Uiso 1 1 calc R U . . .
H58B H 0.709679 0.251343 0.742818 0.087 Uiso 1 1 calc R U . . .
H58C H 0.693730 0.268243 0.700120 0.087 Uiso 1 1 calc R U . . .
C59 C 0.67524(15) 0.14396(16) 0.61044(9) 0.0255(6) Uani 1 1 d . . . . .
C60 C 0.64254(16) 0.10342(17) 0.63705(9) 0.0280(6) Uani 1 1 d . . . . .
C61 C 0.59237(16) 0.05879(18) 0.62553(9) 0.0301(7) Uani 1 1 d . . . . .
H61 H 0.569991 0.031927 0.643602 0.036 Uiso 1 1 calc R U . . .
C62 C 0.57414(16) 0.05239(18) 0.58859(10) 0.0308(7) Uani 1 1 d . . . . .
C63 C 0.60854(16) 0.09122(17) 0.56255(9) 0.0297(7) Uani 1 1 d . . . . .
H63 H 0.597450 0.086317 0.537021 0.036 Uiso 1 1 calc R U . . .
C64 C 0.65868(15) 0.13701(16) 0.57273(9) 0.0273(6) Uani 1 1 d . . . . .
C65 C 0.66002(17) 0.10730(18) 0.67798(9) 0.0318(7) Uani 1 1 d . . . . .
H65 H 0.696520 0.141695 0.681088 0.038 Uiso 1 1 calc R U . . .
C66 C 0.6047(2) 0.1372(2) 0.70081(11) 0.0483(10) Uani 1 1 d . . . . .
H66A H 0.568550 0.103992 0.698381 0.072 Uiso 1 1 calc R U . . .
H66B H 0.592743 0.185942 0.691588 0.072 Uiso 1 1 calc R U . . .
H66C H 0.617891 0.140812 0.726952 0.072 Uiso 1 1 calc R U . . .
C67 C 0.68021(17) 0.03252(19) 0.69289(10) 0.0343(7) Uani 1 1 d . . . . .
H67A H 0.690946 0.036632 0.719357 0.051 Uiso 1 1 calc R U . . .
H67B H 0.717188 0.015344 0.679495 0.051 Uiso 1 1 calc R U . . .
H67C H 0.645494 -0.002492 0.689400 0.051 Uiso 1 1 calc R U . . .
C68 C 0.51843(18) 0.0049(2) 0.57694(10) 0.0378(8) Uani 1 1 d . . . . .
H68 H 0.497968 -0.012750 0.600034 0.045 Uiso 1 1 calc R U . . .
C69 C 0.4692(2) 0.0498(2) 0.55496(14) 0.0532(11) Uani 1 1 d . . . . .
H69A H 0.487541 0.066952 0.531808 0.080 Uiso 1 1 calc R U . . .
H69B H 0.456235 0.092089 0.569749 0.080 Uiso 1 1 calc R U . . .
H69C H 0.432262 0.019062 0.549283 0.080 Uiso 1 1 calc R U . . .
C70 C 0.5393(2) -0.0624(2) 0.55547(13) 0.0502(10) Uani 1 1 d . . . . .
H70A H 0.502042 -0.090598 0.547474 0.075 Uiso 1 1 calc R U . . .
H70B H 0.566471 -0.092966 0.571411 0.075 Uiso 1 1 calc R U . . .
H70C H 0.562725 -0.046874 0.533687 0.075 Uiso 1 1 calc R U . . .
C71 C 0.69622(17) 0.17597(18) 0.54285(9) 0.0330(7) Uani 1 1 d . . . . .
H71 H 0.718322 0.218772 0.554600 0.040 Uiso 1 1 calc R U . . .
C72 C 0.74649(19) 0.1236(2) 0.52823(12) 0.0435(9) Uani 1 1 d . . . . .
H72A H 0.776440 0.111187 0.548326 0.065 Uiso 1 1 calc R U . . .
H72B H 0.769079 0.147404 0.508069 0.065 Uiso 1 1 calc R U . . .
H72C H 0.726129 0.078804 0.518948 0.065 Uiso 1 1 calc R U . . .
C73 C 0.6547(2) 0.2047(2) 0.51089(11) 0.0448(9) Uani 1 1 d . . . . .
H73A H 0.634273 0.163308 0.498097 0.067 Uiso 1 1 calc R U . . .
H73B H 0.680816 0.231674 0.493427 0.067 Uiso 1 1 calc R U . . .
H73C H 0.622315 0.237408 0.520655 0.067 Uiso 1 1 calc R U . . .
C74 C 0.9054(2) 0.4972(3) 0.68049(17) 0.0704(15) Uani 1 1 d . . . . .
H74A H 0.874106 0.532115 0.670767 0.106 Uiso 0.55 1 calc R U P E 1
H74B H 0.885282 0.449425 0.684229 0.106 Uiso 0.55 1 calc R U P E 1
H74C H 0.939610 0.491936 0.662766 0.106 Uiso 0.55 1 calc R U P E 1
H74D H 0.893825 0.548969 0.682656 0.106 Uiso 0.45 1 calc R U P F 2
H74E H 0.869045 0.469142 0.671042 0.106 Uiso 0.45 1 calc R U P F 2
H74F H 0.940490 0.492234 0.663342 0.106 Uiso 0.45 1 calc R U P F 2
C75 C 0.9295(4) 0.5221(6) 0.7134(3) 0.059(2) Uani 0.55 1 d . . P G 1
H75A H 0.895463 0.522838 0.731792 0.071 Uiso 0.55 1 calc R U P G 1
H75B H 0.944297 0.573185 0.710127 0.071 Uiso 0.55 1 calc R U P G 1
C75A C 0.9273(4) 0.4654(5) 0.7216(2) 0.0405(19) Uani 0.45 1 d . . P G 2
H75C H 0.893850 0.475690 0.739634 0.049 Uiso 0.45 1 calc R U P G 2
H75D H 0.932861 0.411544 0.720164 0.049 Uiso 0.45 1 calc R U P G 2
C76 C 0.9833(8) 0.4767(8) 0.7284(4) 0.055(3) Uani 0.55 1 d . . P G 1
H76C H 1.018625 0.486094 0.711512 0.066 Uiso 0.55 1 calc R U P G 1
H76D H 0.970370 0.425209 0.723910 0.066 Uiso 0.55 1 calc R U P G 1
C76A C 0.9908(8) 0.5018(8) 0.7351(5) 0.040(3) Uani 0.45 1 d . . P G 2
H76A H 1.024402 0.479554 0.720168 0.048 Uiso 0.45 1 calc R U P G 2
H76B H 0.988104 0.553958 0.727557 0.048 Uiso 0.45 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 S1 2.855(2) . ?
La1 S2 2.858(2) . ?
La1 C1 2.510(4) . ?
La1 C9 3.082(3) . ?
La1 C10 3.055(3) . ?
La1 C11 3.090(3) . ?
La1 C12 3.139(3) . ?
La1 C44 3.107(3) . ?
La1 C45 3.082(3) . ?
La1 C46 3.115(3) . ?
La1A S1A 2.78(2) . ?
La1A S2A 2.84(2) . ?
La1A C8 3.087(6) . ?
La1A C9 2.928(6) . ?
La1A C10 2.993(6) . ?
La1A C44 3.042(6) . ?
La1A C45 2.885(6) . ?
La1A C46 2.965(6) . ?
S1 C2 1.750(3) . ?
S1A C2 1.84(2) . ?
S2 C38 1.760(3) . ?
S2A C38 1.72(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.400(4) . ?
C2 C7 1.417(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.497(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C7 C23 1.497(4) . ?
C8 C9 1.420(4) . ?
C8 C13 1.412(4) . ?
C9 C10 1.398(4) . ?
C9 C14 1.522(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(5) . ?
C11 C12 1.392(5) . ?
C11 C17 1.531(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 C20 1.526(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.536(5) . ?
C14 C16 1.517(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.511(6) . ?
C17 C19 1.516(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.526(5) . ?
C20 C22 1.515(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.409(4) . ?
C23 C28 1.412(4) . ?
C24 C25 1.410(4) . ?
C24 C29 1.520(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 C27 1.391(5) . ?
C26 C32 1.521(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(4) . ?
C28 C35 1.520(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.520(5) . ?
C29 C31 1.521(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.519(6) . ?
C32 C34 1.519(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.519(5) . ?
C35 C37 1.522(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.401(4) . ?
C38 C43 1.412(4) . ?
C39 C40 1.391(5) . ?
C39 C44 1.496(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(5) . ?
C43 C59 1.503(4) . ?
C44 C45 1.417(4) . ?
C44 C49 1.408(5) . ?
C45 C46 1.396(4) . ?
C45 C50 1.529(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.396(4) . ?
C47 C48 1.398(4) . ?
C47 C53 1.518(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.402(5) . ?
C49 C56 1.527(5) . ?
C50 H50 1.0000 . ?
C50 C51 1.534(6) . ?
C50 C52 1.528(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.535(5) . ?
C53 C55 1.525(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 1.0000 . ?
C56 H56A 1.0000 . ?
C56 C57 1.439(9) . ?
C56 C57A 1.451(11) . ?
C56 C58 1.491(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.405(4) . ?
C59 C64 1.404(4) . ?
C60 C61 1.395(5) . ?
C60 C65 1.517(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(5) . ?
C62 C63 1.394(5) . ?
C62 C68 1.516(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.394(5) . ?
C64 C71 1.528(5) . ?
C65 H65 1.0000 . ?
C65 C66 1.545(5) . ?
C65 C67 1.524(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.535(6) . ?
C68 C70 1.521(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.532(5) . ?
C71 C73 1.528(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
C74 C75 1.362(10) . ?
C74 C75A 1.649(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.50(2) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.569(16) . ?
C76 C76 1.70(3) 2_756 ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
C76A C76A 1.13(3) 2_756 ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?

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
S1 La1 S2 134.39(5) . . ?
S1 La1 C9 75.91(7) . . ?
S1 La1 C10 102.17(7) . . ?
S1 La1 C11 115.17(7) . . ?
S1 La1 C12 99.77(7) . . ?
S1 La1 C44 108.21(7) . . ?
S1 La1 C45 83.19(7) . . ?
S1 La1 C46 63.12(7) . . ?
S2 La1 C9 81.32(6) . . ?
S2 La1 C10 63.21(7) . . ?
S2 La1 C11 71.80(7) . . ?
S2 La1 C12 97.35(7) . . ?
S2 La1 C44 62.09(6) . . ?
S2 La1 C45 74.03(7) . . ?
S2 La1 C46 100.05(7) . . ?
C1 La1 S1 115.59(10) . . ?
C1 La1 S2 110.02(10) . . ?
C1 La1 C9 121.68(11) . . ?
C1 La1 C10 107.85(11) . . ?
C1 La1 C11 81.40(12) . . ?
C1 La1 C12 68.37(11) . . ?
C1 La1 C44 99.48(11) . . ?
C1 La1 C45 119.24(11) . . ?
C1 La1 C46 111.05(11) . . ?
C9 La1 C11 46.89(8) . . ?
C9 La1 C12 53.34(8) . . ?
C9 La1 C44 132.72(8) . . ?
C9 La1 C46 123.25(8) . . ?
C10 La1 C9 26.33(8) . . ?
C10 La1 C11 26.46(9) . . ?
C10 La1 C12 45.39(9) . . ?
C10 La1 C44 124.33(8) . . ?
C10 La1 C45 124.56(8) . . ?
C10 La1 C46 140.99(8) . . ?
C11 La1 C12 25.81(9) . . ?
C11 La1 C44 131.24(8) . . ?
C11 La1 C46 167.17(9) . . ?
C44 La1 C12 152.01(9) . . ?
C44 La1 C46 45.87(8) . . ?
C45 La1 C9 118.86(8) . . ?
C45 La1 C11 144.66(9) . . ?
C45 La1 C12 169.85(9) . . ?
C45 La1 C44 26.47(8) . . ?
C45 La1 C46 26.04(8) . . ?
C46 La1 C12 161.43(8) . . ?
S1A La1A S2A 134.1(6) . . ?
S1A La1A C8 66.2(4) . . ?
S1A La1A C9 79.7(5) . . ?
S1A La1A C10 107.0(5) . . ?
S1A La1A C44 109.6(4) . . ?
S1A La1A C45 83.5(4) . . ?
S1A La1A C46 63.3(4) . . ?
S2A La1A C8 110.6(5) . . ?
S2A La1A C9 84.3(5) . . ?
S2A La1A C10 65.5(5) . . ?
S2A La1A C44 63.6(5) . . ?
S2A La1A C45 76.0(5) . . ?
S2A La1A C46 103.6(5) . . ?
C9 La1A C8 27.14(9) . . ?
C9 La1A C10 27.29(10) . . ?
C9 La1A C44 143.5(2) . . ?
C9 La1A C46 135.4(2) . . ?
C10 La1A C8 47.10(12) . . ?
C10 La1A C44 129.1(2) . . ?
C44 La1A C8 168.2(2) . . ?
C45 La1A C8 143.7(2) . . ?
C45 La1A C9 131.9(2) . . ?
C45 La1A C10 135.1(2) . . ?
C45 La1A C44 27.49(10) . . ?
C45 La1A C46 27.58(10) . . ?
C46 La1A C8 129.5(2) . . ?
C46 La1A C10 154.9(2) . . ?
C46 La1A C44 47.58(12) . . ?
C2 S1 La1 119.14(13) . . ?
C2 S1A La1A 111.7(9) . . ?
C38 S2 La1 117.42(13) . . ?
C38 S2A La1A 115.1(10) . . ?
La1 C1 H1A 109.5 . . ?
La1 C1 H1B 109.5 . . ?
La1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 121.5(2) . . ?
C3 C2 S1A 123.9(7) . . ?
C3 C2 C7 119.5(3) . . ?
C7 C2 S1 119.1(2) . . ?
C7 C2 S1A 114.9(7) . . ?
C2 C3 C8 119.6(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 C8 120.0(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C23 120.5(3) . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C23 120.7(3) . . ?
C3 C8 La1A 115.4(2) . . ?
C9 C8 La1A 70.17(19) . . ?
C9 C8 C3 121.2(3) . . ?
C13 C8 La1A 86.9(2) . . ?
C13 C8 C3 119.8(3) . . ?
C13 C8 C9 118.9(3) . . ?
C8 C9 La1 79.43(16) . . ?
C8 C9 La1A 82.69(19) . . ?
C8 C9 C14 120.2(3) . . ?
C10 C9 La1 75.74(17) . . ?
C10 C9 La1A 78.9(2) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 C14 120.4(3) . . ?
C14 C9 La1 119.3(2) . . ?
C14 C9 La1A 112.5(2) . . ?
La1 C10 H10 115.4 . . ?
C9 C10 La1 77.93(17) . . ?
C9 C10 La1A 73.8(2) . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.2(3) . . ?
C11 C10 La1 78.15(17) . . ?
C11 C10 La1A 85.4(2) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 La1 75.39(17) . . ?
C10 C11 C17 121.0(3) . . ?
C12 C11 La1 79.07(19) . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 C17 121.6(3) . . ?
C17 C11 La1 115.9(2) . . ?
La1 C12 H12 116.0 . . ?
C11 C12 La1 75.13(18) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.3(3) . . ?
C13 C12 La1 80.42(19) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C20 120.1(3) . . ?
C12 C13 C8 119.8(3) . . ?
C12 C13 C20 119.9(3) . . ?
C9 C14 H14 108.1 . . ?
C9 C14 C15 108.1(3) . . ?
C15 C14 H14 108.1 . . ?
C16 C14 C9 114.4(3) . . ?
C16 C14 H14 108.1 . . ?
C16 C14 C15 109.8(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 107.1 . . ?
C18 C17 C11 112.5(3) . . ?
C18 C17 H17 107.1 . . ?
C18 C17 C19 109.7(3) . . ?
C19 C17 C11 113.1(3) . . ?
C19 C17 H17 107.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20 107.0 . . ?
C13 C20 C21 111.2(3) . . ?
C21 C20 H20 107.0 . . ?
C22 C20 C13 113.2(3) . . ?
C22 C20 H20 107.0 . . ?
C22 C20 C21 111.0(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C7 120.1(3) . . ?
C24 C23 C28 119.3(3) . . ?
C28 C23 C7 120.6(3) . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 C29 120.4(3) . . ?
C25 C24 C29 120.2(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 118.3(3) . . ?
C25 C26 C32 120.3(3) . . ?
C27 C26 C32 121.4(3) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.3(3) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C35 121.5(3) . . ?
C27 C28 C23 118.9(3) . . ?
C27 C28 C35 119.6(3) . . ?
C24 C29 H29 107.7 . . ?
C24 C29 C30 109.3(3) . . ?
C24 C29 C31 114.0(3) . . ?
C30 C29 H29 107.7 . . ?
C30 C29 C31 110.3(3) . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32 107.5 . . ?
C33 C32 C26 111.6(3) . . ?
C33 C32 H32 107.5 . . ?
C33 C32 C34 110.6(3) . . ?
C34 C32 C26 111.8(3) . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35 107.5 . . ?
C28 C35 C37 111.5(3) . . ?
C36 C35 C28 111.5(3) . . ?
C36 C35 H35 107.5 . . ?
C36 C35 C37 111.0(3) . . ?
C37 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 S2 121.2(2) . . ?
C39 C38 S2A 122.4(8) . . ?
C39 C38 C43 119.3(3) . . ?
C43 C38 S2 119.5(2) . . ?
C43 C38 S2A 117.6(8) . . ?
C38 C39 C44 120.7(3) . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 C44 119.2(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(3) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.5(3) . . ?
C43 C42 H42 119.3 . . ?
C38 C43 C59 120.3(3) . . ?
C42 C43 C38 119.0(3) . . ?
C42 C43 C59 120.6(3) . . ?
C39 C44 La1 118.21(19) . . ?
C39 C44 La1A 116.9(2) . . ?
C45 C44 La1 75.79(17) . . ?
C45 C44 La1A 70.05(19) . . ?
C45 C44 C39 119.7(3) . . ?
C49 C44 La1 80.28(19) . . ?
C49 C44 La1A 87.0(2) . . ?
C49 C44 C39 120.1(3) . . ?
C49 C44 C45 120.1(3) . . ?
C44 C45 La1 77.74(17) . . ?
C44 C45 La1A 82.5(2) . . ?
C44 C45 C50 120.4(3) . . ?
C46 C45 La1 78.28(17) . . ?
C46 C45 La1A 79.4(2) . . ?
C46 C45 C44 119.0(3) . . ?
C46 C45 C50 120.5(3) . . ?
C50 C45 La1 117.0(2) . . ?
C50 C45 La1A 111.0(2) . . ?
La1 C46 H46 115.4 . . ?
C45 C46 La1 75.68(17) . . ?
C45 C46 La1A 73.0(2) . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C47 122.2(3) . . ?
C47 C46 La1 80.36(17) . . ?
C47 C46 La1A 86.9(2) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 117.5(3) . . ?
C46 C47 C53 119.3(3) . . ?
C48 C47 C53 123.1(3) . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.6(3) . . ?
C49 C48 H48 118.7 . . ?
C44 C49 C56 122.9(3) . . ?
C48 C49 C44 118.5(3) . . ?
C48 C49 C56 118.5(3) . . ?
C45 C50 H50 108.1 . . ?
C45 C50 C51 109.4(3) . . ?
C51 C50 H50 108.1 . . ?
C52 C50 C45 112.9(3) . . ?
C52 C50 H50 108.1 . . ?
C52 C50 C51 110.2(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C53 H53 107.5 . . ?
C47 C53 C54 110.0(3) . . ?
C47 C53 C55 114.0(3) . . ?
C54 C53 H53 107.5 . . ?
C55 C53 H53 107.5 . . ?
C55 C53 C54 110.1(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C56 H56 100.0 . . ?
C49 C56 H56A 95.8 . . ?
C57 C56 C49 120.9(4) . . ?
C57 C56 H56 100.0 . . ?
C57 C56 C58 113.0(5) . . ?
C57A C56 C49 111.4(6) . . ?
C57A C56 H56A 95.8 . . ?
C57A C56 C58 128.3(5) . . ?
C58 C56 C49 117.2(4) . . ?
C58 C56 H56 100.0 . . ?
C58 C56 H56A 95.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57A H57D 109.5 . . ?
C56 C57A H57E 109.5 . . ?
C56 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C43 119.7(3) . . ?
C64 C59 C43 120.4(3) . . ?
C64 C59 C60 119.8(3) . . ?
C59 C60 C65 121.8(3) . . ?
C61 C60 C59 119.1(3) . . ?
C61 C60 C65 119.1(3) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 C60 122.1(3) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 C63 117.8(3) . . ?
C61 C62 C68 121.0(3) . . ?
C63 C62 C68 121.2(3) . . ?
C62 C63 H63 118.9 . . ?
C62 C63 C64 122.2(3) . . ?
C64 C63 H63 118.9 . . ?
C59 C64 C71 121.2(3) . . ?
C63 C64 C59 118.9(3) . . ?
C63 C64 C71 119.8(3) . . ?
C60 C65 H65 108.1 . . ?
C60 C65 C66 111.3(3) . . ?
C60 C65 C67 111.3(3) . . ?
C66 C65 H65 108.1 . . ?
C67 C65 H65 108.1 . . ?
C67 C65 C66 109.8(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 H68 107.5 . . ?
C62 C68 C69 110.8(3) . . ?
C62 C68 C70 111.7(3) . . ?
C69 C68 H68 107.5 . . ?
C70 C68 H68 107.5 . . ?
C70 C68 C69 111.6(3) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C64 C71 H71 108.0 . . ?
C64 C71 C72 109.2(3) . . ?
C64 C71 C73 113.1(3) . . ?
C72 C71 H71 108.0 . . ?
C73 C71 H71 108.0 . . ?
C73 C71 C72 110.3(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H74D C74 H74E 109.5 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
C75A C74 H74D 109.5 . . ?
C75A C74 H74E 109.5 . . ?
C75A C74 H74F 109.5 . . ?
C74 C75 H75A 108.9 . . ?
C74 C75 H75B 108.9 . . ?
C74 C75 C76 113.4(8) . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 H75A 108.9 . . ?
C76 C75 H75B 108.9 . . ?
C74 C75A H75C 109.5 . . ?
C74 C75A H75D 109.5 . . ?
H75C C75A H75D 108.1 . . ?
C76A C75A C74 110.7(9) . . ?
C76A C75A H75C 109.5 . . ?
C76A C75A H75D 109.5 . . ?
C75 C76 C76 129.0(13) . 2_756 ?
C75 C76 H76C 105.0 . . ?
C75 C76 H76D 105.0 . . ?
C76 C76 H76C 105.0 2_756 . ?
C76 C76 H76D 105.0 2_756 . ?
H76C C76 H76D 105.9 . . ?
C75A C76A H76A 106.1 . . ?
C75A C76A H76B 106.1 . . ?
C76A C76A C75A 125(2) 2_756 . ?
C76A C76A H76A 106.1 2_756 . ?
C76A C76A H76B 106.1 2_756 . ?
H76A C76A H76B 106.3 . . ?

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
La1 S1 C2 C3 -1.6(3) . . . . ?
La1 S1 C2 C7 176.59(19) . . . . ?
La1 S2 C38 C39 -6.6(3) . . . . ?
La1 S2 C38 C43 172.7(2) . . . . ?
La1 C9 C10 C11 67.5(3) . . . . ?
La1 C9 C14 C15 177.0(2) . . . . ?
La1 C9 C14 C16 54.3(4) . . . . ?
La1 C10 C11 C12 69.2(3) . . . . ?
La1 C10 C11 C17 -111.7(3) . . . . ?
La1 C11 C12 C13 68.2(3) . . . . ?
La1 C11 C17 C18 -121.9(3) . . . . ?
La1 C11 C17 C19 113.2(3) . . . . ?
La1 C12 C13 C8 61.3(3) . . . . ?
La1 C12 C13 C20 -123.2(3) . . . . ?
La1 C44 C45 C46 69.0(2) . . . . ?
La1 C44 C45 C50 -114.3(3) . . . . ?
La1 C44 C49 C48 -65.5(3) . . . . ?
La1 C44 C49 C56 118.9(3) . . . . ?
La1 C45 C46 C47 68.6(3) . . . . ?
La1 C45 C50 C51 -175.5(2) . . . . ?
La1 C45 C50 C52 61.5(4) . . . . ?
La1 C46 C47 C48 66.0(3) . . . . ?
La1 C46 C47 C53 -118.1(3) . . . . ?
La1A S1A C2 C3 -20.6(10) . . . . ?
La1A S1A C2 C7 174.8(4) . . . . ?
La1A S2A C38 C39 -14.3(16) . . . . ?
La1A S2A C38 C43 175.6(6) . . . . ?
La1A C8 C9 C10 73.0(3) . . . . ?
La1A C8 C9 C14 -111.8(3) . . . . ?
La1A C8 C13 C12 -60.8(3) . . . . ?
La1A C8 C13 C20 123.6(3) . . . . ?
La1A C9 C10 C11 73.6(3) . . . . ?
La1A C9 C14 C15 177.0(3) . . . . ?
La1A C9 C14 C16 54.3(4) . . . . ?
La1A C10 C11 C12 69.3(3) . . . . ?
La1A C10 C11 C17 -111.5(3) . . . . ?
La1A C44 C45 C46 73.4(3) . . . . ?
La1A C44 C45 C50 -109.9(3) . . . . ?
La1A C44 C49 C48 -63.1(3) . . . . ?
La1A C44 C49 C56 121.3(4) . . . . ?
La1A C45 C46 C47 75.0(3) . . . . ?
La1A C45 C50 C51 -177.7(3) . . . . ?
La1A C45 C50 C52 59.2(4) . . . . ?
La1A C46 C47 C48 67.5(3) . . . . ?
La1A C46 C47 C53 -116.6(3) . . . . ?
S1 C2 C3 C4 -179.5(2) . . . . ?
S1 C2 C3 C8 3.7(4) . . . . ?
S1 C2 C7 C6 179.6(2) . . . . ?
S1 C2 C7 C23 -1.9(4) . . . . ?
S1A C2 C3 C4 -161.6(7) . . . . ?
S1A C2 C3 C8 21.6(7) . . . . ?
S1A C2 C7 C6 163.2(6) . . . . ?
S1A C2 C7 C23 -18.3(7) . . . . ?
S2 C38 C39 C40 -178.7(3) . . . . ?
S2 C38 C39 C44 1.7(4) . . . . ?
S2 C38 C43 C42 178.4(3) . . . . ?
S2 C38 C43 C59 -4.6(4) . . . . ?
S2A C38 C39 C40 -168.0(11) . . . . ?
S2A C38 C39 C44 12.5(11) . . . . ?
S2A C38 C43 C42 168.1(10) . . . . ?
S2A C38 C43 C59 -14.8(11) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C8 La1A -10.8(3) . . . . ?
C2 C3 C8 C9 -92.1(3) . . . . ?
C2 C3 C8 C13 90.9(4) . . . . ?
C2 C7 C23 C24 -80.7(4) . . . . ?
C2 C7 C23 C28 99.0(3) . . . . ?
C3 C2 C7 C6 -2.1(4) . . . . ?
C3 C2 C7 C23 176.4(3) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C3 C8 C9 La1 114.4(3) . . . . ?
C3 C8 C9 La1A 108.4(3) . . . . ?
C3 C8 C9 C10 -178.7(3) . . . . ?
C3 C8 C9 C14 -3.5(4) . . . . ?
C3 C8 C13 C12 -178.5(3) . . . . ?
C3 C8 C13 C20 6.0(4) . . . . ?
C4 C3 C8 La1A 172.3(2) . . . . ?
C4 C3 C8 C9 91.0(4) . . . . ?
C4 C3 C8 C13 -86.0(4) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C6 C7 C2 0.5(5) . . . . ?
C5 C6 C7 C23 -178.0(3) . . . . ?
C6 C7 C23 C24 97.8(4) . . . . ?
C6 C7 C23 C28 -82.6(4) . . . . ?
C7 C2 C3 C4 2.3(4) . . . . ?
C7 C2 C3 C8 -174.5(3) . . . . ?
C7 C23 C24 C25 178.5(3) . . . . ?
C7 C23 C24 C29 -4.6(4) . . . . ?
C7 C23 C28 C27 -177.9(3) . . . . ?
C7 C23 C28 C35 1.4(4) . . . . ?
C8 C3 C4 C5 176.0(3) . . . . ?
C8 C9 C10 La1 -69.0(2) . . . . ?
C8 C9 C10 La1A -75.1(3) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C8 C9 C14 C15 -88.3(4) . . . . ?
C8 C9 C14 C16 149.0(3) . . . . ?
C8 C13 C20 C21 126.6(3) . . . . ?
C8 C13 C20 C22 -107.6(4) . . . . ?
C9 C8 C13 C12 4.4(4) . . . . ?
C9 C8 C13 C20 -171.1(3) . . . . ?
C9 C10 C11 La1 -67.4(3) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
C9 C10 C11 C17 -179.1(3) . . . . ?
C10 C9 C14 C15 86.9(4) . . . . ?
C10 C9 C14 C16 -35.8(5) . . . . ?
C10 C11 C12 La1 -67.1(3) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C10 C11 C17 C18 -33.9(5) . . . . ?
C10 C11 C17 C19 -158.8(3) . . . . ?
C11 C12 C13 C8 -4.2(5) . . . . ?
C11 C12 C13 C20 171.3(3) . . . . ?
C12 C11 C17 C18 145.2(4) . . . . ?
C12 C11 C17 C19 20.3(5) . . . . ?
C12 C13 C20 C21 -49.0(4) . . . . ?
C12 C13 C20 C22 76.8(4) . . . . ?
C13 C8 C9 La1 -68.6(3) . . . . ?
C13 C8 C9 La1A -74.6(3) . . . . ?
C13 C8 C9 C10 -1.7(4) . . . . ?
C13 C8 C9 C14 173.6(3) . . . . ?
C14 C9 C10 La1 115.8(3) . . . . ?
C14 C9 C10 La1A 109.7(3) . . . . ?
C14 C9 C10 C11 -176.7(3) . . . . ?
C17 C11 C12 La1 113.8(3) . . . . ?
C17 C11 C12 C13 -178.0(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C23 C24 C29 C30 -93.1(4) . . . . ?
C23 C24 C29 C31 142.9(3) . . . . ?
C23 C28 C35 C36 115.5(4) . . . . ?
C23 C28 C35 C37 -119.8(3) . . . . ?
C24 C23 C28 C27 1.7(4) . . . . ?
C24 C23 C28 C35 -178.9(3) . . . . ?
C24 C25 C26 C27 2.0(5) . . . . ?
C24 C25 C26 C32 -178.2(3) . . . . ?
C25 C24 C29 C30 83.8(4) . . . . ?
C25 C24 C29 C31 -40.2(4) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C25 C26 C32 C33 -116.1(4) . . . . ?
C25 C26 C32 C34 119.3(4) . . . . ?
C26 C27 C28 C23 -0.5(5) . . . . ?
C26 C27 C28 C35 -179.8(3) . . . . ?
C27 C26 C32 C33 63.7(4) . . . . ?
C27 C26 C32 C34 -60.8(5) . . . . ?
C27 C28 C35 C36 -65.2(4) . . . . ?
C27 C28 C35 C37 59.5(4) . . . . ?
C28 C23 C24 C25 -1.2(4) . . . . ?
C28 C23 C24 C29 175.8(3) . . . . ?
C29 C24 C25 C26 -177.6(3) . . . . ?
C32 C26 C27 C28 178.7(3) . . . . ?
C38 C39 C40 C41 0.3(6) . . . . ?
C38 C39 C44 La1 3.6(4) . . . . ?
C38 C39 C44 La1A -4.3(4) . . . . ?
C38 C39 C44 C45 -85.6(4) . . . . ?
C38 C39 C44 C49 98.7(4) . . . . ?
C38 C43 C59 C60 -87.8(4) . . . . ?
C38 C43 C59 C64 90.6(4) . . . . ?
C39 C38 C43 C42 -2.3(5) . . . . ?
C39 C38 C43 C59 174.8(3) . . . . ?
C39 C40 C41 C42 -2.2(7) . . . . ?
C39 C44 C45 La1 114.6(3) . . . . ?
C39 C44 C45 La1A 110.2(3) . . . . ?
C39 C44 C45 C46 -176.4(3) . . . . ?
C39 C44 C45 C50 0.3(4) . . . . ?
C39 C44 C49 C48 177.4(3) . . . . ?
C39 C44 C49 C56 1.8(5) . . . . ?
C40 C39 C44 La1 -175.9(3) . . . . ?
C40 C39 C44 La1A 176.2(3) . . . . ?
C40 C39 C44 C45 94.9(4) . . . . ?
C40 C39 C44 C49 -80.8(4) . . . . ?
C40 C41 C42 C43 1.8(6) . . . . ?
C41 C42 C43 C38 0.4(6) . . . . ?
C41 C42 C43 C59 -176.6(4) . . . . ?
C42 C43 C59 C60 89.2(4) . . . . ?
C42 C43 C59 C64 -92.4(4) . . . . ?
C43 C38 C39 C40 2.0(5) . . . . ?
C43 C38 C39 C44 -177.6(3) . . . . ?
C43 C59 C60 C61 176.0(3) . . . . ?
C43 C59 C60 C65 -3.5(4) . . . . ?
C43 C59 C64 C63 -176.5(3) . . . . ?
C43 C59 C64 C71 6.1(4) . . . . ?
C44 C39 C40 C41 179.8(4) . . . . ?
C44 C45 C46 La1 -68.7(2) . . . . ?
C44 C45 C46 La1A -75.1(3) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C44 C45 C50 C51 -84.1(4) . . . . ?
C44 C45 C50 C52 152.8(3) . . . . ?
C44 C49 C56 C57 151.1(6) . . . . ?
C44 C49 C56 C57A 97.9(7) . . . . ?
C44 C49 C56 C58 -63.9(6) . . . . ?
C45 C44 C49 C48 1.7(5) . . . . ?
C45 C44 C49 C56 -173.8(3) . . . . ?
C45 C46 C47 C48 -0.2(4) . . . . ?
C45 C46 C47 C53 175.7(3) . . . . ?
C46 C45 C50 C51 92.5(4) . . . . ?
C46 C45 C50 C52 -30.6(5) . . . . ?
C46 C47 C48 C49 1.4(5) . . . . ?
C46 C47 C53 C54 -68.3(4) . . . . ?
C46 C47 C53 C55 167.5(3) . . . . ?
C47 C48 C49 C44 -2.2(5) . . . . ?
C47 C48 C49 C56 173.6(3) . . . . ?
C48 C47 C53 C54 107.4(4) . . . . ?
C48 C47 C53 C55 -16.9(4) . . . . ?
C48 C49 C56 C57 -24.5(8) . . . . ?
C48 C49 C56 C57A -77.7(7) . . . . ?
C48 C49 C56 C58 120.5(5) . . . . ?
C49 C44 C45 La1 -69.6(3) . . . . ?
C49 C44 C45 La1A -74.0(3) . . . . ?
C49 C44 C45 C46 -0.6(4) . . . . ?
C49 C44 C45 C50 176.0(3) . . . . ?
C50 C45 C46 La1 114.6(3) . . . . ?
C50 C45 C46 La1A 108.2(3) . . . . ?
C50 C45 C46 C47 -176.8(3) . . . . ?
C53 C47 C48 C49 -174.3(3) . . . . ?
C59 C60 C61 C62 0.8(5) . . . . ?
C59 C60 C65 C66 118.4(4) . . . . ?
C59 C60 C65 C67 -118.8(3) . . . . ?
C59 C64 C71 C72 94.1(4) . . . . ?
C59 C64 C71 C73 -142.7(3) . . . . ?
C60 C59 C64 C63 1.8(4) . . . . ?
C60 C59 C64 C71 -175.6(3) . . . . ?
C60 C61 C62 C63 1.3(5) . . . . ?
C60 C61 C62 C68 -178.5(3) . . . . ?
C61 C60 C65 C66 -61.2(4) . . . . ?
C61 C60 C65 C67 61.6(4) . . . . ?
C61 C62 C63 C64 -1.8(5) . . . . ?
C61 C62 C68 C69 123.5(4) . . . . ?
C61 C62 C68 C70 -111.3(4) . . . . ?
C62 C63 C64 C59 0.3(5) . . . . ?
C62 C63 C64 C71 177.7(3) . . . . ?
C63 C62 C68 C69 -56.2(5) . . . . ?
C63 C62 C68 C70 68.9(4) . . . . ?
C63 C64 C71 C72 -83.2(4) . . . . ?
C63 C64 C71 C73 39.9(4) . . . . ?
C64 C59 C60 C61 -2.4(5) . . . . ?
C64 C59 C60 C65 178.1(3) . . . . ?
C65 C60 C61 C62 -179.6(3) . . . . ?
C68 C62 C63 C64 178.0(3) . . . . ?
C74 C75 C76 C76 -166.1(14) . . . 2_756 ?
C74 C75A C76A C76A 162.7(13) . . . 2_756 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crs303
_database_code_depnum_ccdc_archive 'CCDC 2481281'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;
_audit_creation_date             2025-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72.63 H99.89 La S2, C3 H7'
_chemical_formula_sum            'C75.63 H106.89 La S2'
_chemical_formula_weight         1219.08
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1136(7)
_cell_length_b                   18.2758(6)
_cell_length_c                   36.1580(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.790(2)
_cell_angle_gamma                90
_cell_volume                     13945.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      77.45
_cell_measurement_theta_min      3.67
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    5.571
_exptl_absorpt_correction_T_max  0.6577
_exptl_absorpt_correction_T_min  0.4861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0934 after correction.
The Ratio of minimum to maximum transmission is 0.7391.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5197
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            142504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.522
_diffrn_reflns_theta_min         2.445
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker IuS DIAMOND II'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14307
_reflns_number_total             14804
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX6 2024.9-1, 2024'
_computing_cell_refinement       'Bruker SAINT 8.40b, 2013'
_computing_data_reduction        'Bruker SAINT 8.40b, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/7 (XT)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         14804
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+65.9012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C50 \\sim C50A \\sim C51 \\sim C51A \\sim C52 \\sim C52A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C9 \\sim C14 \\sim C14A \\sim C15 \\sim C15A \\sim C16A \\sim C57A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C53 \\sim C54 \\sim C54A \\sim C55 \\sim C55A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C50A, C51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: La1(0.63) La1A(0.37) S1(0.63) S1A(0.37) S2(0.63) S2A(0.37)
 C1(0.63) H1A(0.63) H1B(0.63) H1C(0.63) C12(0.63) H12(0.63) C12A(0.37)
 H12A(0.37) C13(0.63) C13A(0.37) C14(0.6) H14(0.6) C14A(0.4) H14A(0.4) C15(0.6)
 H15A(0.6) H15B(0.6) H15C(0.6) C15A(0.4) H15D(0.4) H15E(0.4) H15F(0.4)
 C16A(0.6) H16A(0.6) H16B(0.6) H16C(0.6) C20(0.63) H20(0.63) C20A(0.37)
 H20A(0.37) C21(0.63) H21A(0.63) H21B(0.63) H21C(0.63) C21A(0.37) H21D(0.37)
 H21E(0.37) H21F(0.37) C22(0.63) H22A(0.63) H22B(0.63) H22C(0.63) C22A(0.37)
 H22D(0.37) H22E(0.37) H22F(0.37) C50(0.65) H50(0.65) C50A(0.35) H50A(0.35)
 C51(0.65) H51A(0.65) H51B(0.65) H51C(0.65) C51A(0.35) H51D(0.35) H51E(0.35)
 H51F(0.35) C52(0.65) H52A(0.65) H52B(0.65) H52C(0.65) C52A(0.35) H52D(0.35)
 H52E(0.35) H52F(0.35) H53(0.85) H53A(0.15) C54(0.85) H54A(0.85) H54B(0.85)
 H54C(0.85) C54A(0.15) H54D(0.15) H54E(0.15) H54F(0.15) C55(0.85) H55A(0.85)
 H55B(0.85) H55C(0.85) C55A(0.15) H55D(0.15) H55E(0.15) H55F(0.15) C57A(0.4)
 H57D(0.4) H57E(0.4) H57F(0.4) H74A(0.65) H74B(0.65) H74C(0.65) H74D(0.35)
 H74E(0.35) H74F(0.35) C75(0.65) H75A(0.65) H75B(0.65) C75A(0.35) H75C(0.35)
 H75D(0.35) C76(0.65) H76A(0.65) H76B(0.65) C76A(0.35) H76C(0.35) H76D(0.35)
5.a Ternary CH refined with riding coordinates:
 C12A(H12A), C14(H14), C14A(H14A), C17(H17), C20(H20), C20A(H20A), C29(H29),
 C32(H32), C35(H35), C50(H50), C50A(H50A), C53(H53), C53(H53A), C56(H56),
 C65(H65), C68(H68), C71(H71)
5.b Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C75A(H75C,H75D), C76(H76A,H76B), C76A(H76C,H76D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C25(H25), C27(H27), C40(H40),
 C41(H41), C42(H42), C46(H46), C48(H48), C61(H61), C63(H63)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16A(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C21A(H21D,H21E,H21F), C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F),
 C52(H52A,H52B,H52C), C52A(H52D,H52E,H52F), C54(H54A,H54B,H54C), C54A(H54D,H54E,
 H54F), C55(H55A,H55B,H55C), C55A(H55D,H55E,H55F), C57(H57A,H57B,H57C),
 C57A(H57D,H57E,H57F), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C74(H74D,H74E,H74F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.60460(4) 0.55767(5) 0.65330(2) 0.02606(12) Uani 0.63 1 d . . P A 1
La1A La 0.61067(10) 0.55298(12) 0.64223(5) 0.0614(6) Uani 0.37 1 d . . P A 2
S1 S 0.60224(14) 0.41489(19) 0.62147(8) 0.0321(5) Uani 0.63 1 d . . P A 1
S1A S 0.6136(3) 0.4138(4) 0.60914(18) 0.0542(15) Uani 0.37 1 d . . P A 2
S2 S 0.6332(2) 0.6994(3) 0.62544(16) 0.0319(6) Uani 0.63 1 d . . P A 1
S2A S 0.6354(6) 0.6979(7) 0.6188(4) 0.071(4) Uani 0.37 1 d . . P A 2
C1 C 0.5780(3) 0.5646(4) 0.72086(18) 0.0445(15) Uani 0.63 1 d . . P A 1
H1A H 0.615737 0.552533 0.736150 0.067 Uiso 0.63 1 calc R U P A 1
H1B H 0.544141 0.529713 0.725916 0.067 Uiso 0.63 1 calc R U P A 1
H1C H 0.563936 0.614238 0.726711 0.067 Uiso 0.63 1 calc R U P A 1
C2 C 0.53419(18) 0.3830(2) 0.59802(10) 0.0341(7) Uani 1 1 d . . . . .
C3 C 0.48079(18) 0.42769(19) 0.59498(10) 0.0333(7) Uani 1 1 d . . . . .
C4 C 0.42538(19) 0.4024(2) 0.57765(12) 0.0441(9) Uani 1 1 d . . . . .
H4 H 0.389372 0.433428 0.575402 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4226(2) 0.3317(2) 0.56363(13) 0.0483(10) Uani 1 1 d . . . . .
H5 H 0.385126 0.314554 0.551304 0.058 Uiso 1 1 calc R U . . .
C6 C 0.47485(19) 0.2864(2) 0.56770(11) 0.0414(9) Uani 1 1 d . . . . .
H6 H 0.472253 0.237756 0.558556 0.050 Uiso 1 1 calc R U . . .
C7 C 0.53086(18) 0.3101(2) 0.58477(10) 0.0351(8) Uani 1 1 d . . . . .
C8 C 0.48227(17) 0.5025(2) 0.61206(10) 0.0346(8) Uani 1 1 d . . . . .
C9 C 0.50060(18) 0.5649(2) 0.59172(11) 0.0376(8) Uani 1 1 d . U . . .
C10 C 0.49874(19) 0.6339(2) 0.60859(12) 0.0425(9) Uani 1 1 d . . . . .
H10 H 0.509743 0.675660 0.594534 0.051 Uiso 1 1 calc R U . A 1
C11 C 0.4815(2) 0.6437(2) 0.64493(13) 0.0462(10) Uani 1 1 d . . . . .
C12 C 0.4585(4) 0.5827(6) 0.6644(3) 0.0347(18) Uani 0.63 1 d . . P A 1
H12 H 0.444267 0.588439 0.688940 0.042 Uiso 0.63 1 calc R U P A 1
C12A C 0.4833(9) 0.5788(16) 0.6653(8) 0.066(7) Uani 0.37 1 d . . P A 2
H12A H 0.477527 0.583647 0.692586 0.080 Uiso 0.37 1 calc R U P A 2
C13 C 0.4569(6) 0.5150(11) 0.6478(6) 0.034(2) Uani 0.63 1 d . . P A 1
C13A C 0.4768(13) 0.5055(19) 0.6500(11) 0.051(7) Uani 0.37 1 d . . P A 2
C14 C 0.5218(5) 0.5582(9) 0.5522(4) 0.044(2) Uani 0.6 1 d . U P A 1
H14 H 0.538045 0.507442 0.548401 0.053 Uiso 0.6 1 calc R U P A 1
C14A C 0.5022(9) 0.5557(15) 0.5494(7) 0.049(3) Uani 0.4 1 d . U P A 2
H14A H 0.518050 0.505313 0.544137 0.059 Uiso 0.4 1 calc R U P A 2
C15 C 0.4626(6) 0.5693(8) 0.5272(4) 0.062(3) Uani 0.6 1 d . U P A 1
H15A H 0.432231 0.529901 0.531579 0.093 Uiso 0.6 1 calc R U P A 1
H15B H 0.474549 0.568474 0.501226 0.093 Uiso 0.6 1 calc R U P A 1
H15C H 0.443157 0.616530 0.532798 0.093 Uiso 0.6 1 calc R U P A 1
C15A C 0.4342(9) 0.5629(13) 0.5317(6) 0.068(4) Uani 0.4 1 d . U P A 2
H15D H 0.407546 0.523052 0.540572 0.102 Uiso 0.4 1 calc R U P A 2
H15E H 0.436391 0.560153 0.504713 0.102 Uiso 0.4 1 calc R U P A 2
H15F H 0.415900 0.609994 0.538709 0.102 Uiso 0.4 1 calc R U P A 2
C16A C 0.5720(5) 0.6121(7) 0.5402(3) 0.063(3) Uani 0.6 1 d . U P A 1
H16A H 0.553261 0.660968 0.537795 0.094 Uiso 0.6 1 calc R U P A 1
H16B H 0.588293 0.596763 0.516349 0.094 Uiso 0.6 1 calc R U P A 1
H16C H 0.606803 0.613254 0.558790 0.094 Uiso 0.6 1 calc R U P A 1
C17 C 0.4810(2) 0.7198(3) 0.66265(17) 0.0628(14) Uani 1 1 d . . . . .
H17 H 0.525140 0.729860 0.672149 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4645(4) 0.7784(3) 0.6350(2) 0.109(3) Uani 1 1 d . . . . .
H18A H 0.422869 0.767973 0.623417 0.164 Uiso 1 1 calc R U . . .
H18B H 0.496505 0.779571 0.615955 0.164 Uiso 1 1 calc R U . . .
H18C H 0.463279 0.825880 0.647520 0.164 Uiso 1 1 calc R U . . .
C19 C 0.4391(4) 0.7251(4) 0.6947(2) 0.100(2) Uani 1 1 d . . . . .
H19A H 0.437263 0.776048 0.703038 0.150 Uiso 1 1 calc R U . . .
H19B H 0.455860 0.694258 0.714870 0.150 Uiso 1 1 calc R U . . .
H19C H 0.396391 0.708528 0.687287 0.150 Uiso 1 1 calc R U . . .
C20 C 0.4263(4) 0.4510(4) 0.66766(18) 0.0360(13) Uani 0.63 1 d . . P A 1
H20 H 0.417959 0.412419 0.648529 0.043 Uiso 0.63 1 calc R U P A 1
C20A C 0.4663(10) 0.4370(10) 0.6759(5) 0.066(4) Uani 0.37 1 d . . P A 2
H20A H 0.460556 0.392152 0.660249 0.079 Uiso 0.37 1 calc R U P A 2
C21 C 0.3623(4) 0.4717(5) 0.6826(2) 0.058(2) Uani 0.63 1 d . . P A 1
H21A H 0.341405 0.427857 0.691899 0.086 Uiso 0.63 1 calc R U P A 1
H21B H 0.335915 0.493650 0.662769 0.086 Uiso 0.63 1 calc R U P A 1
H21C H 0.368334 0.507087 0.702791 0.086 Uiso 0.63 1 calc R U P A 1
C21A C 0.4043(11) 0.4538(13) 0.6952(7) 0.110(8) Uani 0.37 1 d . . P A 2
H21D H 0.411738 0.492294 0.713669 0.164 Uiso 0.37 1 calc R U P A 2
H21E H 0.389183 0.409508 0.707367 0.164 Uiso 0.37 1 calc R U P A 2
H21F H 0.372286 0.470381 0.676810 0.164 Uiso 0.37 1 calc R U P A 2
C22 C 0.4684(4) 0.4163(4) 0.6975(3) 0.0537(18) Uani 0.63 1 d . . P A 1
H22A H 0.508329 0.400765 0.686841 0.080 Uiso 0.63 1 calc R U P A 1
H22B H 0.446915 0.373745 0.707802 0.080 Uiso 0.63 1 calc R U P A 1
H22C H 0.477271 0.452042 0.717236 0.080 Uiso 0.63 1 calc R U P A 1
C22A C 0.5223(11) 0.4260(11) 0.7029(5) 0.092(6) Uani 0.37 1 d . . P A 2
H22D H 0.560594 0.416427 0.689059 0.137 Uiso 0.37 1 calc R U P A 2
H22E H 0.513848 0.384393 0.719067 0.137 Uiso 0.37 1 calc R U P A 2
H22F H 0.528404 0.470283 0.717882 0.137 Uiso 0.37 1 calc R U P A 2
C23 C 0.58504(19) 0.2586(2) 0.59075(11) 0.0386(8) Uani 1 1 d . . . . .
C24 C 0.5930(2) 0.2206(2) 0.62459(12) 0.0441(9) Uani 1 1 d . . . . .
C25 C 0.6450(2) 0.1726(2) 0.62997(14) 0.0525(11) Uani 1 1 d . . . . .
H25 H 0.649469 0.146391 0.652580 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6886(2) 0.1632(2) 0.60358(14) 0.0518(11) Uani 1 1 d . . . . .
C27 C 0.6802(2) 0.1999(2) 0.57003(14) 0.0516(11) Uani 1 1 d . . . . .
H27 H 0.709988 0.192319 0.551255 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6294(2) 0.2475(2) 0.56302(12) 0.0441(9) Uani 1 1 d . . . . .
C29 C 0.5443(2) 0.2283(2) 0.65423(12) 0.0477(10) Uani 1 1 d . . . . .
H29 H 0.521127 0.275335 0.649646 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4965(2) 0.1669(3) 0.65071(16) 0.0660(14) Uani 1 1 d . . . . .
H30A H 0.475364 0.168804 0.626204 0.099 Uiso 1 1 calc R U . . .
H30B H 0.464896 0.172283 0.669813 0.099 Uiso 1 1 calc R U . . .
H30C H 0.518204 0.119812 0.653828 0.099 Uiso 1 1 calc R U . . .
C31 C 0.5722(3) 0.2308(3) 0.69353(14) 0.0676(14) Uani 1 1 d . . . . .
H31A H 0.595023 0.185129 0.698907 0.101 Uiso 1 1 calc R U . . .
H31B H 0.538059 0.236762 0.711001 0.101 Uiso 1 1 calc R U . . .
H31C H 0.601637 0.272151 0.695974 0.101 Uiso 1 1 calc R U . . .
C32 C 0.7457(2) 0.1134(3) 0.61122(17) 0.0654(14) Uani 1 1 d . . . . .
H32 H 0.742544 0.094147 0.636982 0.078 Uiso 1 1 calc R U . . .
C33 C 0.7443(3) 0.0484(3) 0.5852(2) 0.0761(17) Uani 1 1 d . . . . .
H33A H 0.744497 0.065802 0.559564 0.114 Uiso 1 1 calc R U . . .
H33B H 0.705874 0.019705 0.588991 0.114 Uiso 1 1 calc R U . . .
H33C H 0.781689 0.017791 0.590223 0.114 Uiso 1 1 calc R U . . .
C34 C 0.8077(3) 0.1540(3) 0.6091(2) 0.086(2) Uani 1 1 d . . . . .
H34A H 0.842825 0.120405 0.614874 0.128 Uiso 1 1 calc R U . . .
H34B H 0.808488 0.194256 0.627052 0.128 Uiso 1 1 calc R U . . .
H34C H 0.812052 0.173716 0.584142 0.128 Uiso 1 1 calc R U . . .
C35 C 0.6232(2) 0.2862(2) 0.52589(13) 0.0481(10) Uani 1 1 d . . . . .
H35 H 0.586246 0.320212 0.526971 0.058 Uiso 1 1 calc R U . . .
C36 C 0.6095(4) 0.2324(3) 0.49454(16) 0.0788(17) Uani 1 1 d . . . . .
H36A H 0.607447 0.258725 0.470933 0.118 Uiso 1 1 calc R U . . .
H36B H 0.568834 0.208067 0.498433 0.118 Uiso 1 1 calc R U . . .
H36C H 0.643259 0.195648 0.494072 0.118 Uiso 1 1 calc R U . . .
C37 C 0.6811(3) 0.3317(3) 0.51860(16) 0.0693(14) Uani 1 1 d . . . . .
H37A H 0.717754 0.299532 0.515873 0.104 Uiso 1 1 calc R U . . .
H37B H 0.689125 0.365223 0.539377 0.104 Uiso 1 1 calc R U . . .
H37C H 0.673910 0.359979 0.495821 0.104 Uiso 1 1 calc R U . . .
C38 C 0.71073(19) 0.7315(2) 0.63225(11) 0.0382(8) Uani 1 1 d . . . . .
C39 C 0.75817(19) 0.6871(2) 0.64756(13) 0.0434(9) Uani 1 1 d . . . . .
C40 C 0.8193(2) 0.7136(2) 0.65331(16) 0.0601(13) Uani 1 1 d . . . . .
H40 H 0.851206 0.682544 0.663747 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8341(2) 0.7845(3) 0.64402(18) 0.0681(16) Uani 1 1 d . . . . .
H41 H 0.876209 0.802216 0.647568 0.082 Uiso 1 1 calc R U . . .
C42 C 0.7867(2) 0.8301(2) 0.62938(15) 0.0544(12) Uani 1 1 d . . . . .
H42 H 0.796875 0.879060 0.623080 0.065 Uiso 1 1 calc R U . . .
C43 C 0.72501(19) 0.8054(2) 0.62380(12) 0.0400(8) Uani 1 1 d . . . . .
C44 C 0.74363(18) 0.6096(2) 0.65842(12) 0.0398(9) Uani 1 1 d . . . . .
C45 C 0.7315(2) 0.5931(2) 0.69554(13) 0.0499(10) Uani 1 1 d . . . . .
C46 C 0.7205(2) 0.5196(2) 0.70478(13) 0.0508(11) Uani 1 1 d . . . . .
H46 H 0.709988 0.508287 0.729495 0.061 Uiso 1 1 calc R U . A 1
C47 C 0.72431(18) 0.46267(19) 0.67957(11) 0.0369(8) Uani 1 1 d . . . . .
C48 C 0.73629(18) 0.4809(2) 0.64300(11) 0.0383(8) Uani 1 1 d . . . . .
H48 H 0.737863 0.443055 0.625053 0.046 Uiso 1 1 calc R U . A 2
C49 C 0.74608(18) 0.5533(2) 0.63192(12) 0.0395(8) Uani 1 1 d . . . . .
C50 C 0.7407(6) 0.6521(6) 0.7277(3) 0.072(2) Uani 0.65 1 d . U P A 1
H50 H 0.713810 0.623313 0.744671 0.087 Uiso 0.65 1 calc R U P A 1
C50A C 0.7135(12) 0.6488(12) 0.7212(6) 0.076(2) Uani 0.35 1 d . U P A 2
H50A H 0.727267 0.697854 0.712221 0.091 Uiso 0.35 1 calc R U P A 2
C51 C 0.6940(5) 0.7123(4) 0.7254(2) 0.067(2) Uani 0.65 1 d . U P A 1
H51A H 0.700954 0.741537 0.703227 0.101 Uiso 0.65 1 calc R U P A 1
H51B H 0.698914 0.743371 0.747424 0.101 Uiso 0.65 1 calc R U P A 1
H51C H 0.651067 0.691793 0.724203 0.101 Uiso 0.65 1 calc R U P A 1
C51A C 0.6459(11) 0.6535(10) 0.7356(5) 0.089(3) Uani 0.35 1 d . U P A 2
H51D H 0.616220 0.665061 0.715100 0.133 Uiso 0.35 1 calc R U P A 2
H51E H 0.644154 0.692012 0.754437 0.133 Uiso 0.35 1 calc R U P A 2
H51F H 0.634398 0.606511 0.746585 0.133 Uiso 0.35 1 calc R U P A 2
C52 C 0.7874(7) 0.6468(6) 0.7490(3) 0.098(3) Uani 0.65 1 d . U P A 1
H52A H 0.787858 0.598318 0.760525 0.147 Uiso 0.65 1 calc R U P A 1
H52B H 0.785191 0.684484 0.768204 0.147 Uiso 0.65 1 calc R U P A 1
H52C H 0.826130 0.653549 0.735135 0.147 Uiso 0.65 1 calc R U P A 1
C52A C 0.7496(10) 0.6300(8) 0.7653(4) 0.071(3) Uani 0.35 1 d . U P A 2
H52D H 0.721590 0.598489 0.779488 0.106 Uiso 0.35 1 calc R U P A 2
H52E H 0.756774 0.676011 0.778737 0.106 Uiso 0.35 1 calc R U P A 2
H52F H 0.790146 0.605149 0.762120 0.106 Uiso 0.35 1 calc R U P A 2
C53 C 0.7186(2) 0.3827(2) 0.69028(12) 0.0435(9) Uani 1 1 d . U . . .
H53 H 0.688236 0.359021 0.672177 0.052 Uiso 0.85 1 calc R U P B 1
H53A H 0.671675 0.375023 0.688881 0.052 Uiso 0.15 1 calc R U P C 2
C54 C 0.7827(3) 0.3447(3) 0.6870(2) 0.0639(17) Uani 0.85 1 d . U P D 1
H54A H 0.813267 0.366151 0.704889 0.096 Uiso 0.85 1 calc R U P D 1
H54B H 0.797990 0.351207 0.661922 0.096 Uiso 0.85 1 calc R U P D 1
H54C H 0.778044 0.292360 0.692196 0.096 Uiso 0.85 1 calc R U P D 1
C54A C 0.7411(16) 0.3258(14) 0.6649(11) 0.059(8) Uani 0.15 1 d . U P D 2
H54D H 0.781228 0.341499 0.654504 0.089 Uiso 0.15 1 calc R U P D 2
H54E H 0.709512 0.318247 0.644901 0.089 Uiso 0.15 1 calc R U P D 2
H54F H 0.747710 0.279986 0.678581 0.089 Uiso 0.15 1 calc R U P D 2
C55 C 0.6934(3) 0.3707(3) 0.72906(16) 0.0484(13) Uani 0.85 1 d . U P D 1
H55A H 0.690376 0.318149 0.733997 0.073 Uiso 0.85 1 calc R U P D 1
H55B H 0.651344 0.393034 0.730577 0.073 Uiso 0.85 1 calc R U P D 1
H55C H 0.722341 0.393379 0.747425 0.073 Uiso 0.85 1 calc R U P D 1
C55A C 0.734(3) 0.368(2) 0.7290(15) 0.087(12) Uani 0.15 1 d . U P D 2
H55D H 0.721481 0.317979 0.735012 0.131 Uiso 0.15 1 calc R U P D 2
H55E H 0.710071 0.402445 0.744388 0.131 Uiso 0.15 1 calc R U P D 2
H55F H 0.779113 0.374725 0.733865 0.131 Uiso 0.15 1 calc R U P D 2
C56 C 0.7621(3) 0.5705(3) 0.59205(14) 0.0594(13) Uani 1 1 d . . . . .
H56 H 0.745475 0.620497 0.586128 0.071 Uiso 1 1 calc R U . . .
C57 C 0.8346(3) 0.5728(4) 0.5890(2) 0.096(2) Uani 1 1 d . . . . .
H57A H 0.852587 0.525498 0.596702 0.144 Uiso 1 1 calc R U . . .
H57B H 0.852050 0.611472 0.605085 0.144 Uiso 1 1 calc R U . . .
H57C H 0.845383 0.582731 0.563338 0.144 Uiso 1 1 calc R U . . .
C57A C 0.5433(9) 0.6067(11) 0.5326(5) 0.073(4) Uani 0.4 1 d . U P A 2
H57D H 0.532192 0.656432 0.540226 0.109 Uiso 0.4 1 calc R U P A 2
H57E H 0.538769 0.602621 0.505642 0.109 Uiso 0.4 1 calc R U P A 2
H57F H 0.587230 0.596214 0.540414 0.109 Uiso 0.4 1 calc R U P A 2
C58 C 0.7326(4) 0.5177(4) 0.56409(15) 0.092(2) Uani 1 1 d . . . . .
H58A H 0.735168 0.538416 0.539178 0.138 Uiso 1 1 calc R U . . .
H58B H 0.688022 0.509618 0.569780 0.138 Uiso 1 1 calc R U . . .
H58C H 0.755379 0.471044 0.565240 0.138 Uiso 1 1 calc R U . . .
C59 C 0.67344(19) 0.85699(19) 0.61096(11) 0.0387(8) Uani 1 1 d . . . . .
C60 C 0.6413(2) 0.8981(2) 0.63729(11) 0.0417(9) Uani 1 1 d . . . . .
C61 C 0.5911(2) 0.9428(2) 0.62536(12) 0.0438(9) Uani 1 1 d . . . . .
H61 H 0.569011 0.970147 0.643209 0.053 Uiso 1 1 calc R U . . .
C62 C 0.5723(2) 0.9486(2) 0.58863(12) 0.0450(9) Uani 1 1 d . . . . .
C63 C 0.6061(2) 0.9089(2) 0.56287(12) 0.0437(9) Uani 1 1 d . . . . .
H63 H 0.594465 0.913249 0.537366 0.052 Uiso 1 1 calc R U . . .
C64 C 0.6564(2) 0.8631(2) 0.57329(12) 0.0421(9) Uani 1 1 d . . . . .
C65 C 0.6590(2) 0.8943(2) 0.67818(12) 0.0468(10) Uani 1 1 d . . . . .
H65 H 0.695601 0.859936 0.681451 0.056 Uiso 1 1 calc R U . . .
C66 C 0.6793(2) 0.9685(2) 0.69331(13) 0.0530(11) Uani 1 1 d . . . . .
H66A H 0.716535 0.985667 0.680267 0.079 Uiso 1 1 calc R U . . .
H66B H 0.689967 0.964217 0.719794 0.079 Uiso 1 1 calc R U . . .
H66C H 0.644598 1.003619 0.689622 0.079 Uiso 1 1 calc R U . . .
C67 C 0.6035(3) 0.8643(4) 0.70064(15) 0.0788(18) Uani 1 1 d . . . . .
H67A H 0.567040 0.897320 0.697875 0.118 Uiso 1 1 calc R U . . .
H67B H 0.616551 0.860995 0.726828 0.118 Uiso 1 1 calc R U . . .
H67C H 0.591611 0.815607 0.691434 0.118 Uiso 1 1 calc R U . . .
C68 C 0.5164(2) 0.9956(3) 0.57636(13) 0.0536(11) Uani 1 1 d . . . . .
H68 H 0.496684 1.014279 0.599303 0.064 Uiso 1 1 calc R U . . .
C69 C 0.5366(3) 1.0613(3) 0.55477(17) 0.0708(15) Uani 1 1 d . . . . .
H69A H 0.559644 1.045246 0.533105 0.106 Uiso 1 1 calc R U . . .
H69B H 0.564156 1.092204 0.570451 0.106 Uiso 1 1 calc R U . . .
H69C H 0.499038 1.089200 0.546633 0.106 Uiso 1 1 calc R U . . .
C70 C 0.4659(3) 0.9500(3) 0.55552(18) 0.0752(17) Uani 1 1 d . . . . .
H70A H 0.483603 0.930259 0.532853 0.113 Uiso 1 1 calc R U . . .
H70B H 0.429301 0.980984 0.549100 0.113 Uiso 1 1 calc R U . . .
H70C H 0.452492 0.909576 0.571272 0.113 Uiso 1 1 calc R U . . .
C71 C 0.6931(3) 0.8230(2) 0.54408(13) 0.0536(11) Uani 1 1 d . . . . .
H71 H 0.714578 0.780120 0.556211 0.064 Uiso 1 1 calc R U . . .
C72 C 0.7447(3) 0.8737(3) 0.52921(16) 0.0695(15) Uani 1 1 d . . . . .
H72A H 0.724928 0.917911 0.518751 0.104 Uiso 1 1 calc R U . . .
H72B H 0.767695 0.848132 0.509941 0.104 Uiso 1 1 calc R U . . .
H72C H 0.774306 0.887281 0.549463 0.104 Uiso 1 1 calc R U . . .
C73 C 0.6507(3) 0.7943(3) 0.51242(16) 0.0756(16) Uani 1 1 d . . . . .
H73A H 0.617660 0.762964 0.522374 0.113 Uiso 1 1 calc R U . . .
H73B H 0.676213 0.765982 0.495358 0.113 Uiso 1 1 calc R U . . .
H73C H 0.630953 0.835638 0.499176 0.113 Uiso 1 1 calc R U . . .
C74 C 0.9059(4) 0.5007(6) 0.6828(3) 0.130(4) Uani 1 1 d . . . . .
H74A H 0.934075 0.518552 0.663790 0.195 Uiso 0.65 1 calc R U P E 1
H74B H 0.862241 0.515429 0.676574 0.195 Uiso 0.65 1 calc R U P E 1
H74C H 0.908383 0.447236 0.684172 0.195 Uiso 0.65 1 calc R U P E 1
H74D H 0.938955 0.517266 0.666346 0.195 Uiso 0.35 1 calc R U P F 2
H74E H 0.878820 0.542194 0.689089 0.195 Uiso 0.35 1 calc R U P F 2
H74F H 0.880205 0.462841 0.670417 0.195 Uiso 0.35 1 calc R U P F 2
C75 C 0.9262(6) 0.5334(9) 0.7203(4) 0.102(4) Uani 0.65 1 d . . P G 1
H75A H 0.925315 0.587447 0.718625 0.122 Uiso 0.65 1 calc R U P G 1
H75B H 0.895888 0.518219 0.739164 0.122 Uiso 0.65 1 calc R U P G 1
C75A C 0.9309(9) 0.4752(11) 0.7116(5) 0.073(5) Uani 0.35 1 d . . P G 2
H75C H 0.958829 0.433591 0.705655 0.087 Uiso 0.35 1 calc R U P G 2
H75D H 0.898009 0.457640 0.728389 0.087 Uiso 0.35 1 calc R U P G 2
C76 C 0.9884(6) 0.5098(8) 0.7312(4) 0.082(4) Uani 0.65 1 d . . P G 1
H76A H 1.018179 0.540003 0.717121 0.098 Uiso 0.65 1 calc R U P G 1
H76B H 0.992671 0.459058 0.722104 0.098 Uiso 0.65 1 calc R U P G 1
C76A C 0.982(2) 0.556(2) 0.7358(10) 0.157(16) Uani 0.35 1 d . . P G 2
H76C H 1.008076 0.575804 0.715858 0.188 Uiso 0.35 1 calc R U P G 2
H76D H 0.950264 0.595024 0.740710 0.188 Uiso 0.35 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 S1 2.852(3) . ?
La1 S2 2.850(7) . ?
La1 C1 2.526(6) . ?
La1 C8 3.109(4) . ?
La1 C9 3.081(4) . ?
La1 C10 3.054(4) . ?
La1 C11 3.045(4) . ?
La1 C44 3.085(4) . ?
La1 C45 3.110(5) . ?
La1 C46 3.107(5) . ?
La1 C49 3.110(4) . ?
La1A S1A 2.813(7) . ?
La1A S2A 2.833(14) . ?
La1A C8 3.034(4) . ?
La1A C9 2.919(4) . ?
La1A C10 3.012(4) . ?
La1A C12A 2.880(18) . ?
La1A C13A 2.98(3) . ?
La1A C44 3.032(4) . ?
La1A C48 2.961(4) . ?
La1A C49 2.895(4) . ?
S1 C2 1.745(5) . ?
S1A C2 1.802(8) . ?
S2 C38 1.750(6) . ?
S2A C38 1.760(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.394(5) . ?
C2 C7 1.417(5) . ?
C3 C4 1.389(5) . ?
C3 C8 1.501(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 C23 1.492(5) . ?
C8 C9 1.417(5) . ?
C8 C13 1.43(2) . ?
C8 C13A 1.38(4) . ?
C9 C10 1.402(5) . ?
C9 C14 1.516(16) . ?
C9 C14A 1.54(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C11 C12 1.413(13) . ?
C11 C12A 1.40(3) . ?
C11 C17 1.531(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.37(2) . ?
C12A H12A 1.0000 . ?
C12A C13A 1.46(5) . ?
C13 C20 1.53(2) . ?
C13A C20A 1.58(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.534(15) . ?
C14 C16A 1.519(16) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.56(2) . ?
C14A C57A 1.42(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.499(9) . ?
C17 C19 1.483(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.518(11) . ?
C20 C22 1.517(10) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.53(3) . ?
C20A C22A 1.52(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C24 1.412(6) . ?
C23 C28 1.408(6) . ?
C24 C25 1.413(6) . ?
C24 C29 1.515(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.358(7) . ?
C26 C27 1.393(7) . ?
C26 C32 1.529(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(6) . ?
C28 C35 1.519(6) . ?
C29 H29 1.0000 . ?
C29 C30 1.512(7) . ?
C29 C31 1.522(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.514(8) . ?
C32 C34 1.509(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.521(7) . ?
C35 C37 1.508(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.391(6) . ?
C38 C43 1.418(5) . ?
C39 C40 1.388(6) . ?
C39 C44 1.503(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(6) . ?
C43 C59 1.503(5) . ?
C44 C45 1.407(6) . ?
C44 C49 1.408(6) . ?
C45 C46 1.406(6) . ?
C45 C50 1.592(10) . ?
C45 C50A 1.43(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(6) . ?
C47 C48 1.395(6) . ?
C47 C53 1.518(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.400(5) . ?
C49 C56 1.524(6) . ?
C50 H50 1.0000 . ?
C50 C51 1.478(13) . ?
C50 C52 1.235(14) . ?
C50A H50A 1.0000 . ?
C50A C51A 1.54(3) . ?
C50A C52A 1.78(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53 H53 1.0000 . ?
C53 H53A 1.0000 . ?
C53 C54 1.530(7) . ?
C53 C54A 1.47(3) . ?
C53 C55 1.531(7) . ?
C53 C55A 1.45(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.539(8) . ?
C56 C58 1.517(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.404(6) . ?
C59 C64 1.402(6) . ?
C60 C61 1.396(6) . ?
C60 C65 1.515(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(6) . ?
C62 C63 1.394(6) . ?
C62 C68 1.515(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(6) . ?
C64 C71 1.518(6) . ?
C65 H65 1.0000 . ?
C65 C66 1.519(6) . ?
C65 C67 1.548(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.500(7) . ?
C68 C70 1.533(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.540(7) . ?
C71 C73 1.524(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
C74 C75 1.528(18) . ?
C74 C75A 1.242(19) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.426(19) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 2.02(4) . ?
C76 C76 1.43(3) 2_756 ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76A C76A 1.26(8) 2_756 ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?

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
S1 La1 C8 60.41(10) . . ?
S1 La1 C9 75.20(10) . . ?
S1 La1 C10 101.56(10) . . ?
S1 La1 C11 115.36(10) . . ?
S1 La1 C44 108.09(10) . . ?
S1 La1 C45 113.12(10) . . ?
S1 La1 C46 92.30(11) . . ?
S1 La1 C49 83.18(10) . . ?
S2 La1 S1 133.63(13) . . ?
S2 La1 C8 107.86(12) . . ?
S2 La1 C9 81.92(12) . . ?
S2 La1 C10 63.76(12) . . ?
S2 La1 C11 71.64(13) . . ?
S2 La1 C44 61.97(12) . . ?
S2 La1 C45 78.22(13) . . ?
S2 La1 C46 104.13(13) . . ?
S2 La1 C49 73.73(12) . . ?
C1 La1 S1 115.75(17) . . ?
C1 La1 S2 110.61(19) . . ?
C1 La1 C8 105.89(17) . . ?
C1 La1 C9 121.46(18) . . ?
C1 La1 C10 107.94(19) . . ?
C1 La1 C11 81.70(19) . . ?
C1 La1 C44 99.56(18) . . ?
C1 La1 C45 74.25(18) . . ?
C1 La1 C46 68.07(18) . . ?
C1 La1 C49 119.05(18) . . ?
C8 La1 C45 173.10(11) . . ?
C8 La1 C49 131.49(11) . . ?
C9 La1 C8 26.46(10) . . ?
C9 La1 C44 133.27(11) . . ?
C9 La1 C45 158.36(12) . . ?
C9 La1 C46 166.62(11) . . ?
C9 La1 C49 119.33(11) . . ?
C10 La1 C8 46.42(10) . . ?
C10 La1 C9 26.41(10) . . ?
C10 La1 C44 124.80(11) . . ?
C10 La1 C45 140.36(11) . . ?
C10 La1 C46 165.75(12) . . ?
C10 La1 C49 124.96(11) . . ?
C11 La1 C8 54.97(10) . . ?
C11 La1 C9 47.08(11) . . ?
C11 La1 C10 26.27(12) . . ?
C11 La1 C44 130.89(11) . . ?
C11 La1 C45 131.36(11) . . ?
C11 La1 C46 146.02(12) . . ?
C11 La1 C49 144.29(12) . . ?
C44 La1 C8 154.55(11) . . ?
C44 La1 C45 26.25(12) . . ?
C44 La1 C46 45.82(11) . . ?
C44 La1 C49 26.27(11) . . ?
C46 La1 C8 147.30(11) . . ?
C46 La1 C45 26.14(11) . . ?
C46 La1 C49 53.03(12) . . ?
C49 La1 C45 46.22(12) . . ?
S1A La1A S2A 135.4(3) . . ?
S1A La1A C8 66.64(17) . . ?
S1A La1A C9 80.16(19) . . ?
S1A La1A C10 107.44(19) . . ?
S1A La1A C12A 107.7(6) . . ?
S1A La1A C13A 79.1(7) . . ?
S1A La1A C44 111.00(17) . . ?
S1A La1A C48 64.54(17) . . ?
S1A La1A C49 84.97(16) . . ?
S2A La1A C8 110.3(3) . . ?
S2A La1A C9 83.9(3) . . ?
S2A La1A C10 64.5(3) . . ?
S2A La1A C12A 96.6(7) . . ?
S2A La1A C13A 119.0(7) . . ?
S2A La1A C44 63.9(3) . . ?
S2A La1A C48 104.2(3) . . ?
S2A La1A C49 76.6(3) . . ?
C9 La1A C8 27.46(10) . . ?
C9 La1A C10 27.28(11) . . ?
C9 La1A C13A 48.8(7) . . ?
C9 La1A C44 144.05(13) . . ?
C9 La1A C48 137.28(13) . . ?
C10 La1A C8 47.39(11) . . ?
C10 La1A C44 128.34(13) . . ?
C12A La1A C8 47.3(5) . . ?
C12A La1A C9 55.7(6) . . ?
C12A La1A C10 46.3(6) . . ?
C12A La1A C13A 28.7(9) . . ?
C12A La1A C44 139.1(5) . . ?
C12A La1A C48 156.1(6) . . ?
C12A La1A C49 166.4(5) . . ?
C13A La1A C8 26.6(8) . . ?
C13A La1A C10 56.4(7) . . ?
C13A La1A C44 163.1(8) . . ?
C44 La1A C8 169.97(13) . . ?
C48 La1A C8 131.18(13) . . ?
C48 La1A C10 156.00(13) . . ?
C48 La1A C13A 136.2(6) . . ?
C48 La1A C44 47.65(11) . . ?
C49 La1A C8 146.04(13) . . ?
C49 La1A C9 133.59(13) . . ?
C49 La1A C10 135.44(13) . . ?
C49 La1A C13A 163.1(6) . . ?
C49 La1A C44 27.36(11) . . ?
C49 La1A C48 27.64(10) . . ?
C2 S1 La1 120.35(19) . . ?
C2 S1A La1A 110.2(3) . . ?
C38 S2 La1 117.6(3) . . ?
C38 S2A La1A 114.7(6) . . ?
La1 C1 H1A 109.5 . . ?
La1 C1 H1B 109.5 . . ?
La1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 119.6(3) . . ?
C3 C2 S1A 125.4(4) . . ?
C3 C2 C7 119.5(3) . . ?
C7 C2 S1 120.6(3) . . ?
C7 C2 S1A 113.9(4) . . ?
C2 C3 C8 119.7(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 C8 119.7(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(4) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C23 121.0(3) . . ?
C6 C7 C2 118.5(3) . . ?
C6 C7 C23 120.5(3) . . ?
C3 C8 La1 119.9(2) . . ?
C3 C8 La1A 115.6(2) . . ?
C9 C8 La1 75.6(2) . . ?
C9 C8 La1A 71.7(2) . . ?
C9 C8 C3 121.5(3) . . ?
C9 C8 C13 117.1(9) . . ?
C13 C8 La1 81.0(7) . . ?
C13 C8 C3 120.9(9) . . ?
C13A C8 La1A 74.5(13) . . ?
C13A C8 C3 116.3(15) . . ?
C13A C8 C9 121.1(16) . . ?
C8 C9 La1 77.9(2) . . ?
C8 C9 La1A 80.8(2) . . ?
C8 C9 C14 121.2(7) . . ?
C8 C9 C14A 116.2(10) . . ?
C10 C9 La1 75.7(2) . . ?
C10 C9 La1A 80.1(2) . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 C14 119.7(7) . . ?
C10 C9 C14A 122.2(11) . . ?
C14 C9 La1 116.9(4) . . ?
C14A C9 La1A 124.9(7) . . ?
La1 C10 H10 117.6 . . ?
C9 C10 La1 77.9(2) . . ?
C9 C10 La1A 72.7(2) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 La1 76.5(2) . . ?
C11 C10 La1A 84.6(3) . . ?
C11 C10 C9 122.7(4) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 La1 77.2(2) . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 C12A 112.8(11) . . ?
C10 C11 C17 121.3(4) . . ?
C12 C11 La1 81.3(4) . . ?
C12 C11 C17 120.0(6) . . ?
C12A C11 C17 123.4(12) . . ?
C17 C11 La1 116.4(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(12) . . ?
C13 C12 H12 120.1 . . ?
La1A C12A H12A 116.3 . . ?
C11 C12A La1A 89.8(9) . . ?
C11 C12A H12A 116.3 . . ?
C11 C12A C13A 125(3) . . ?
C13A C12A La1A 79.4(14) . . ?
C13A C12A H12A 116.3 . . ?
C8 C13 C20 118.5(14) . . ?
C12 C13 C8 122.2(16) . . ?
C12 C13 C20 119.3(15) . . ?
C8 C13A La1A 78.9(14) . . ?
C8 C13A C12A 114(3) . . ?
C8 C13A C20A 125(3) . . ?
C12A C13A La1A 71.9(14) . . ?
C12A C13A C20A 121(3) . . ?
C20A C13A La1A 115.9(15) . . ?
C9 C14 H14 108.5 . . ?
C9 C14 C15 106.6(9) . . ?
C9 C14 C16A 116.5(10) . . ?
C15 C14 H14 108.5 . . ?
C16A C14 H14 108.5 . . ?
C16A C14 C15 108.0(11) . . ?
C9 C14A H14A 108.0 . . ?
C9 C14A C15A 110.5(16) . . ?
C15A C14A H14A 108.0 . . ?
C57A C14A C9 112.6(17) . . ?
C57A C14A H14A 108.0 . . ?
C57A C14A C15A 109.6(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16A 109.5 . . ?
C14 C16A H16B 109.5 . . ?
C14 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C11 C17 H17 107.0 . . ?
C18 C17 C11 112.0(5) . . ?
C18 C17 H17 107.0 . . ?
C19 C17 C11 113.5(5) . . ?
C19 C17 H17 107.0 . . ?
C19 C17 C18 110.0(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20 106.5 . . ?
C21 C20 C13 111.8(8) . . ?
C21 C20 H20 106.5 . . ?
C22 C20 C13 114.0(8) . . ?
C22 C20 H20 106.5 . . ?
C22 C20 C21 111.1(6) . . ?
C13A C20A H20A 109.4 . . ?
C21A C20A C13A 104(2) . . ?
C21A C20A H20A 109.4 . . ?
C22A C20A C13A 111.2(17) . . ?
C22A C20A H20A 109.4 . . ?
C22A C20A C21A 113.0(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24 C23 C7 120.4(4) . . ?
C28 C23 C7 120.8(4) . . ?
C28 C23 C24 118.8(4) . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 C29 120.1(4) . . ?
C25 C24 C29 120.1(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C27 118.7(4) . . ?
C25 C26 C32 119.8(4) . . ?
C27 C26 C32 121.5(5) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.3(4) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C35 121.4(4) . . ?
C27 C28 C23 118.9(4) . . ?
C27 C28 C35 119.6(4) . . ?
C24 C29 H29 107.6 . . ?
C24 C29 C31 114.3(4) . . ?
C30 C29 C24 109.7(4) . . ?
C30 C29 H29 107.6 . . ?
C30 C29 C31 109.8(4) . . ?
C31 C29 H29 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32 107.6 . . ?
C33 C32 C26 110.8(5) . . ?
C33 C32 H32 107.6 . . ?
C34 C32 C26 112.2(4) . . ?
C34 C32 H32 107.6 . . ?
C34 C32 C33 110.8(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35 107.5 . . ?
C28 C35 C36 111.6(4) . . ?
C36 C35 H35 107.5 . . ?
C37 C35 C28 111.3(4) . . ?
C37 C35 H35 107.5 . . ?
C37 C35 C36 111.3(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 S2 121.2(4) . . ?
C39 C38 S2A 122.6(5) . . ?
C39 C38 C43 119.1(4) . . ?
C43 C38 S2 119.6(4) . . ?
C43 C38 S2A 118.0(5) . . ?
C38 C39 C44 120.2(3) . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 C44 119.1(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(4) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
C38 C43 C59 120.5(3) . . ?
C42 C43 C38 118.9(4) . . ?
C42 C43 C59 120.6(3) . . ?
C39 C44 La1 118.4(2) . . ?
C39 C44 La1A 117.8(2) . . ?
C45 C44 La1 77.9(3) . . ?
C45 C44 La1A 85.2(3) . . ?
C45 C44 C39 119.7(4) . . ?
C45 C44 C49 120.3(3) . . ?
C49 C44 La1 77.8(2) . . ?
C49 C44 La1A 70.9(2) . . ?
C49 C44 C39 119.9(4) . . ?
C44 C45 La1 75.9(3) . . ?
C44 C45 C50 121.9(6) . . ?
C44 C45 C50A 121.6(10) . . ?
C46 C45 La1 76.8(3) . . ?
C46 C45 C44 117.9(4) . . ?
C46 C45 C50 119.4(6) . . ?
C46 C45 C50A 118.4(11) . . ?
C50 C45 La1 125.7(5) . . ?
La1 C46 H46 114.1 . . ?
C45 C46 La1 77.1(3) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 La1 80.5(3) . . ?
C47 C46 C45 123.2(4) . . ?
C47 C46 H46 118.4 . . ?
C46 C47 C48 117.4(3) . . ?
C46 C47 C53 123.2(4) . . ?
C48 C47 C53 119.4(4) . . ?
La1A C48 H48 111.6 . . ?
C47 C48 La1A 85.8(2) . . ?
C47 C48 H48 119.0 . . ?
C47 C48 C49 122.0(4) . . ?
C49 C48 La1A 73.6(2) . . ?
C49 C48 H48 119.0 . . ?
C44 C49 La1 75.9(2) . . ?
C44 C49 La1A 81.7(2) . . ?
C44 C49 C56 120.5(4) . . ?
C48 C49 La1 78.5(2) . . ?
C48 C49 La1A 78.8(2) . . ?
C48 C49 C44 119.2(4) . . ?
C48 C49 C56 120.3(4) . . ?
C56 C49 La1 118.3(3) . . ?
C56 C49 La1A 111.8(3) . . ?
C45 C50 H50 91.9 . . ?
C51 C50 C45 113.4(7) . . ?
C51 C50 H50 91.9 . . ?
C52 C50 C45 118.7(9) . . ?
C52 C50 H50 91.9 . . ?
C52 C50 C51 127.6(9) . . ?
C45 C50A H50A 110.0 . . ?
C45 C50A C51A 121.8(17) . . ?
C45 C50A C52A 109.1(14) . . ?
C51A C50A H50A 110.0 . . ?
C51A C50A C52A 94.6(16) . . ?
C52A C50A H50A 110.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50A C52A H52D 109.5 . . ?
C50A C52A H52E 109.5 . . ?
C50A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C47 C53 H53 107.7 . . ?
C47 C53 H53A 102.0 . . ?
C47 C53 C54 109.9(4) . . ?
C47 C53 C55 113.8(4) . . ?
C54 C53 H53 107.7 . . ?
C54 C53 C55 109.8(4) . . ?
C54A C53 C47 119.4(13) . . ?
C54A C53 H53A 102.0 . . ?
C55 C53 H53 107.7 . . ?
C55A C53 C47 113.9(17) . . ?
C55A C53 H53A 102.0 . . ?
C55A C53 C54A 114(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C55A H55D 109.5 . . ?
C53 C55A H55E 109.5 . . ?
C53 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C49 C56 H56 107.7 . . ?
C49 C56 C57 108.9(5) . . ?
C57 C56 H56 107.7 . . ?
C58 C56 C49 113.6(4) . . ?
C58 C56 H56 107.7 . . ?
C58 C56 C57 111.0(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C14A C57A H57D 109.5 . . ?
C14A C57A H57E 109.5 . . ?
C14A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C43 119.2(4) . . ?
C64 C59 C43 120.8(4) . . ?
C64 C59 C60 120.0(4) . . ?
C59 C60 C65 121.8(4) . . ?
C61 C60 C59 118.8(4) . . ?
C61 C60 C65 119.3(4) . . ?
C60 C61 H61 118.8 . . ?
C62 C61 C60 122.4(4) . . ?
C62 C61 H61 118.8 . . ?
C61 C62 C63 117.8(4) . . ?
C61 C62 C68 121.6(4) . . ?
C63 C62 C68 120.6(4) . . ?
C62 C63 H63 118.9 . . ?
C62 C63 C64 122.2(4) . . ?
C64 C63 H63 118.9 . . ?
C59 C64 C71 121.0(4) . . ?
C63 C64 C59 118.7(4) . . ?
C63 C64 C71 120.2(4) . . ?
C60 C65 H65 108.1 . . ?
C60 C65 C66 111.7(3) . . ?
C60 C65 C67 111.1(4) . . ?
C66 C65 H65 108.1 . . ?
C66 C65 C67 109.7(4) . . ?
C67 C65 H65 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 H68 106.9 . . ?
C62 C68 C70 111.0(4) . . ?
C69 C68 C62 112.1(4) . . ?
C69 C68 H68 106.9 . . ?
C69 C68 C70 112.5(5) . . ?
C70 C68 H68 106.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C64 C71 H71 107.9 . . ?
C64 C71 C72 109.6(4) . . ?
C64 C71 C73 112.8(4) . . ?
C72 C71 H71 107.9 . . ?
C73 C71 H71 107.9 . . ?
C73 C71 C72 110.5(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H74D C74 H74E 109.5 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
C75A C74 H74D 109.5 . . ?
C75A C74 H74E 109.5 . . ?
C75A C74 H74F 109.5 . . ?
C74 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C76 C75 C74 111.0(12) . . ?
C76 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C74 C75A H75C 110.3 . . ?
C74 C75A H75D 110.3 . . ?
C74 C75A C76A 107.1(18) . . ?
H75C C75A H75D 108.6 . . ?
C76A C75A H75C 110.3 . . ?
C76A C75A H75D 110.3 . . ?
C75 C76 C76 123.4(14) . 2_756 ?
C75 C76 H76A 106.5 . . ?
C75 C76 H76B 106.5 . . ?
C76 C76 H76A 106.5 2_756 . ?
C76 C76 H76B 106.5 2_756 . ?
H76A C76 H76B 106.5 . . ?
C75A C76A H76C 104.5 . . ?
C75A C76A H76D 104.5 . . ?
C76A C76A C75A 131.0(16) 2_756 . ?
C76A C76A H76C 104.5 2_756 . ?
C76A C76A H76D 104.5 2_756 . ?
H76C C76A H76D 105.7 . . ?

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
La1 S1 C2 C3 -0.1(4) . . . . ?
La1 S1 C2 C7 -174.8(3) . . . . ?
La1 S2 C38 C39 5.9(5) . . . . ?
La1 S2 C38 C43 -170.9(3) . . . . ?
La1 C8 C9 C10 -65.9(3) . . . . ?
La1 C8 C9 C14 114.3(5) . . . . ?
La1 C8 C13 C12 59.3(11) . . . . ?
La1 C8 C13 C20 -121.7(9) . . . . ?
La1 C9 C10 C11 -65.1(4) . . . . ?
La1 C9 C14 C15 -175.8(7) . . . . ?
La1 C9 C14 C16A -55.2(12) . . . . ?
La1 C10 C11 C12 -72.6(5) . . . . ?
La1 C10 C11 C17 113.3(4) . . . . ?
La1 C11 C12 C13 -66.9(9) . . . . ?
La1 C11 C17 C18 122.7(5) . . . . ?
La1 C11 C17 C19 -112.0(5) . . . . ?
La1 C44 C45 C46 66.4(4) . . . . ?
La1 C44 C45 C50 -123.5(6) . . . . ?
La1 C44 C49 C48 -68.0(3) . . . . ?
La1 C44 C49 C56 114.7(4) . . . . ?
La1 C45 C46 C47 69.3(4) . . . . ?
La1 C45 C50 C51 -26.5(12) . . . . ?
La1 C45 C50 C52 159.6(11) . . . . ?
La1 C46 C47 C48 64.1(3) . . . . ?
La1 C46 C47 C53 -118.3(4) . . . . ?
La1 C49 C56 C57 174.3(4) . . . . ?
La1 C49 C56 C58 -61.4(5) . . . . ?
La1A S1A C2 C3 18.8(5) . . . . ?
La1A S1A C2 C7 -173.8(3) . . . . ?
La1A S2A C38 C39 10.3(9) . . . . ?
La1A S2A C38 C43 -175.7(4) . . . . ?
La1A C8 C9 C10 -73.1(3) . . . . ?
La1A C8 C9 C14A 124.5(8) . . . . ?
La1A C8 C13A C12A 64.3(18) . . . . ?
La1A C8 C13A C20A -114(2) . . . . ?
La1A C9 C10 C11 -71.5(4) . . . . ?
La1A C9 C14A C15A 177.9(11) . . . . ?
La1A C9 C14A C57A -59(2) . . . . ?
La1A C10 C11 C12A -49.0(10) . . . . ?
La1A C10 C11 C17 113.6(4) . . . . ?
La1A C12A C13A C8 -68.6(17) . . . . ?
La1A C12A C13A C20A 110(2) . . . . ?
La1A C13A C20A C21A 143.7(17) . . . . ?
La1A C13A C20A C22A 22(2) . . . . ?
La1A C44 C45 C46 63.0(4) . . . . ?
La1A C44 C45 C50A -100.1(12) . . . . ?
La1A C44 C49 C48 -72.2(3) . . . . ?
La1A C44 C49 C56 110.5(4) . . . . ?
La1A C48 C49 C44 73.9(3) . . . . ?
La1A C48 C49 C56 -108.9(4) . . . . ?
La1A C49 C56 C57 177.8(4) . . . . ?
La1A C49 C56 C58 -57.9(5) . . . . ?
S1 C2 C3 C4 -177.6(3) . . . . ?
S1 C2 C3 C8 -0.3(5) . . . . ?
S1 C2 C7 C6 177.3(3) . . . . ?
S1 C2 C7 C23 0.5(5) . . . . ?
S1A C2 C3 C4 164.0(4) . . . . ?
S1A C2 C3 C8 -18.7(6) . . . . ?
S1A C2 C7 C6 -165.7(4) . . . . ?
S1A C2 C7 C23 17.5(5) . . . . ?
S2 C38 C39 C40 -179.1(4) . . . . ?
S2 C38 C39 C44 0.4(6) . . . . ?
S2 C38 C43 C42 179.9(4) . . . . ?
S2 C38 C43 C59 3.2(6) . . . . ?
S2A C38 C39 C40 171.6(6) . . . . ?
S2A C38 C39 C44 -8.9(8) . . . . ?
S2A C38 C43 C42 -171.1(6) . . . . ?
S2A C38 C43 C59 12.2(7) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C2 C3 C8 La1 0.6(4) . . . . ?
C2 C3 C8 La1A 8.1(4) . . . . ?
C2 C3 C8 C9 91.6(4) . . . . ?
C2 C3 C8 C13 -97.1(7) . . . . ?
C2 C3 C8 C13A -76.5(13) . . . . ?
C2 C7 C23 C24 82.7(5) . . . . ?
C2 C7 C23 C28 -96.6(5) . . . . ?
C3 C2 C7 C6 2.6(5) . . . . ?
C3 C2 C7 C23 -174.2(3) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C3 C8 C9 La1 -116.6(3) . . . . ?
C3 C8 C9 La1A -109.3(3) . . . . ?
C3 C8 C9 C10 177.5(3) . . . . ?
C3 C8 C9 C14 -2.3(7) . . . . ?
C3 C8 C9 C14A 15.1(9) . . . . ?
C3 C8 C13 C12 178.9(8) . . . . ?
C3 C8 C13 C20 -2.1(13) . . . . ?
C3 C8 C13A La1A 111.3(7) . . . . ?
C3 C8 C13A C12A 175.6(14) . . . . ?
C3 C8 C13A C20A -3(3) . . . . ?
C4 C3 C8 La1 177.9(3) . . . . ?
C4 C3 C8 La1A -174.6(3) . . . . ?
C4 C3 C8 C9 -91.1(5) . . . . ?
C4 C3 C8 C13 80.2(8) . . . . ?
C4 C3 C8 C13A 100.8(13) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C5 C6 C7 C2 -0.5(6) . . . . ?
C5 C6 C7 C23 176.3(4) . . . . ?
C6 C7 C23 C24 -94.1(5) . . . . ?
C6 C7 C23 C28 86.6(5) . . . . ?
C7 C2 C3 C4 -2.8(6) . . . . ?
C7 C2 C3 C8 174.4(3) . . . . ?
C7 C23 C24 C25 -179.3(4) . . . . ?
C7 C23 C24 C29 3.8(6) . . . . ?
C7 C23 C28 C27 178.7(4) . . . . ?
C7 C23 C28 C35 -1.3(6) . . . . ?
C8 C3 C4 C5 -176.4(4) . . . . ?
C8 C9 C10 La1 67.1(3) . . . . ?
C8 C9 C10 La1A 73.6(3) . . . . ?
C8 C9 C10 C11 2.1(6) . . . . ?
C8 C9 C14 C15 92.3(10) . . . . ?
C8 C9 C14 C16A -147.1(9) . . . . ?
C8 C9 C14A C15A 80.7(17) . . . . ?
C8 C9 C14A C57A -156.4(13) . . . . ?
C8 C13 C20 C21 -131.9(8) . . . . ?
C8 C13 C20 C22 101.1(12) . . . . ?
C8 C13A C20A C21A -122(2) . . . . ?
C8 C13A C20A C22A 116(2) . . . . ?
C9 C8 C13 C12 -9.4(14) . . . . ?
C9 C8 C13 C20 169.6(7) . . . . ?
C9 C8 C13A La1A -56.8(8) . . . . ?
C9 C8 C13A C12A 8(2) . . . . ?
C9 C8 C13A C20A -170.9(17) . . . . ?
C9 C10 C11 La1 65.7(4) . . . . ?
C9 C10 C11 C12 -6.8(7) . . . . ?
C9 C10 C11 C12A 16.4(11) . . . . ?
C9 C10 C11 C17 179.0(4) . . . . ?
C10 C9 C14 C15 -87.4(10) . . . . ?
C10 C9 C14 C16A 33.1(12) . . . . ?
C10 C9 C14A C15A -81.1(17) . . . . ?
C10 C9 C14A C57A 41.8(18) . . . . ?
C10 C11 C12 C13 3.3(11) . . . . ?
C10 C11 C12A La1A 51.8(9) . . . . ?
C10 C11 C12A C13A -25(2) . . . . ?
C10 C11 C17 C18 32.0(7) . . . . ?
C10 C11 C17 C19 157.3(5) . . . . ?
C11 C12 C13 C8 4.8(16) . . . . ?
C11 C12 C13 C20 -174.2(8) . . . . ?
C11 C12A C13A La1A 82.0(16) . . . . ?
C11 C12A C13A C8 13(3) . . . . ?
C11 C12A C13A C20A -168.1(17) . . . . ?
C12 C11 C17 C18 -142.1(7) . . . . ?
C12 C11 C17 C19 -16.8(8) . . . . ?
C12 C13 C20 C21 47.1(14) . . . . ?
C12 C13 C20 C22 -79.9(12) . . . . ?
C12A C11 C17 C18 -167.2(10) . . . . ?
C12A C11 C17 C19 -42.0(11) . . . . ?
C12A C13A C20A C21A 60(3) . . . . ?
C12A C13A C20A C22A -62(3) . . . . ?
C13 C8 C9 La1 71.8(7) . . . . ?
C13 C8 C9 C10 5.9(8) . . . . ?
C13 C8 C9 C14 -173.9(8) . . . . ?
C13A C8 C9 La1A 58.2(12) . . . . ?
C13A C8 C9 C10 -15.0(13) . . . . ?
C13A C8 C9 C14A -177.4(14) . . . . ?
C14 C9 C10 La1 -113.1(5) . . . . ?
C14 C9 C10 C11 -178.2(6) . . . . ?
C14A C9 C10 La1A -125.1(9) . . . . ?
C14A C9 C10 C11 163.3(9) . . . . ?
C17 C11 C12 C13 177.6(8) . . . . ?
C17 C11 C12A La1A -110.4(7) . . . . ?
C17 C11 C12A C13A 172.8(16) . . . . ?
C23 C24 C25 C26 1.5(7) . . . . ?
C23 C24 C29 C30 94.3(5) . . . . ?
C23 C24 C29 C31 -141.8(4) . . . . ?
C23 C28 C35 C36 -113.5(5) . . . . ?
C23 C28 C35 C37 121.6(5) . . . . ?
C24 C23 C28 C27 -0.6(6) . . . . ?
C24 C23 C28 C35 179.4(4) . . . . ?
C24 C25 C26 C27 -2.4(7) . . . . ?
C24 C25 C26 C32 177.3(4) . . . . ?
C25 C24 C29 C30 -82.6(5) . . . . ?
C25 C24 C29 C31 41.2(6) . . . . ?
C25 C26 C27 C28 1.8(7) . . . . ?
C25 C26 C32 C33 116.3(6) . . . . ?
C25 C26 C32 C34 -119.3(6) . . . . ?
C26 C27 C28 C23 -0.3(7) . . . . ?
C26 C27 C28 C35 179.7(4) . . . . ?
C27 C26 C32 C33 -64.1(6) . . . . ?
C27 C26 C32 C34 60.3(7) . . . . ?
C27 C28 C35 C36 66.6(6) . . . . ?
C27 C28 C35 C37 -58.4(6) . . . . ?
C28 C23 C24 C25 0.0(6) . . . . ?
C28 C23 C24 C29 -176.9(4) . . . . ?
C29 C24 C25 C26 178.4(4) . . . . ?
C32 C26 C27 C28 -177.9(5) . . . . ?
C38 C39 C40 C41 0.1(8) . . . . ?
C38 C39 C44 La1 -6.1(5) . . . . ?
C38 C39 C44 La1A 3.0(5) . . . . ?
C38 C39 C44 C45 -98.0(5) . . . . ?
C38 C39 C44 C49 85.9(5) . . . . ?
C38 C43 C59 C60 90.4(5) . . . . ?
C38 C43 C59 C64 -88.1(5) . . . . ?
C39 C38 C43 C42 3.1(6) . . . . ?
C39 C38 C43 C59 -173.6(4) . . . . ?
C39 C40 C41 C42 1.2(9) . . . . ?
C39 C44 C45 La1 116.0(3) . . . . ?
C39 C44 C45 C46 -177.6(4) . . . . ?
C39 C44 C45 C50 -7.5(8) . . . . ?
C39 C44 C45 C50A 19.4(13) . . . . ?
C39 C44 C49 La1 -116.0(3) . . . . ?
C39 C44 C49 La1A -111.8(3) . . . . ?
C39 C44 C49 C48 176.0(4) . . . . ?
C39 C44 C49 C56 -1.2(6) . . . . ?
C40 C39 C44 La1 173.4(4) . . . . ?
C40 C39 C44 La1A -177.5(4) . . . . ?
C40 C39 C44 C45 81.4(6) . . . . ?
C40 C39 C44 C49 -94.6(5) . . . . ?
C40 C41 C42 C43 -0.3(9) . . . . ?
C41 C42 C43 C38 -1.9(8) . . . . ?
C41 C42 C43 C59 174.9(5) . . . . ?
C42 C43 C59 C60 -86.3(5) . . . . ?
C42 C43 C59 C64 95.2(5) . . . . ?
C43 C38 C39 C40 -2.3(7) . . . . ?
C43 C38 C39 C44 177.2(4) . . . . ?
C43 C59 C60 C61 -176.4(4) . . . . ?
C43 C59 C60 C65 2.7(6) . . . . ?
C43 C59 C64 C63 176.7(4) . . . . ?
C43 C59 C64 C71 -5.4(6) . . . . ?
C44 C39 C40 C41 -179.3(5) . . . . ?
C44 C45 C46 La1 -65.9(4) . . . . ?
C44 C45 C46 C47 3.4(7) . . . . ?
C44 C45 C50 C51 68.9(11) . . . . ?
C44 C45 C50 C52 -105.0(13) . . . . ?
C44 C45 C50A C51A 109.0(19) . . . . ?
C44 C45 C50A C52A -142.6(11) . . . . ?
C44 C49 C56 C57 84.5(5) . . . . ?
C44 C49 C56 C58 -151.1(5) . . . . ?
C45 C44 C49 La1 68.0(4) . . . . ?
C45 C44 C49 La1A 72.2(4) . . . . ?
C45 C44 C49 C48 0.0(6) . . . . ?
C45 C44 C49 C56 -177.3(4) . . . . ?
C45 C46 C47 C48 -3.5(7) . . . . ?
C45 C46 C47 C53 174.1(4) . . . . ?
C46 C45 C50 C51 -121.2(8) . . . . ?
C46 C45 C50 C52 64.9(15) . . . . ?
C46 C45 C50A C51A -54(2) . . . . ?
C46 C45 C50A C52A 54.4(18) . . . . ?
C46 C47 C48 La1A -65.8(4) . . . . ?
C46 C47 C48 C49 1.8(6) . . . . ?
C46 C47 C53 C54 -110.4(5) . . . . ?
C46 C47 C53 C54A -162.3(15) . . . . ?
C46 C47 C53 C55 13.2(6) . . . . ?
C46 C47 C53 C55A -23(3) . . . . ?
C47 C48 C49 La1 -66.7(4) . . . . ?
C47 C48 C49 La1A -74.0(4) . . . . ?
C47 C48 C49 C44 -0.2(6) . . . . ?
C47 C48 C49 C56 177.1(4) . . . . ?
C48 C47 C53 C54 67.1(5) . . . . ?
C48 C47 C53 C54A 15.2(16) . . . . ?
C48 C47 C53 C55 -169.2(4) . . . . ?
C48 C47 C53 C55A 155(3) . . . . ?
C48 C49 C56 C57 -92.7(5) . . . . ?
C48 C49 C56 C58 31.6(7) . . . . ?
C49 C44 C45 La1 -68.0(3) . . . . ?
C49 C44 C45 C46 -1.6(6) . . . . ?
C49 C44 C45 C50 168.5(6) . . . . ?
C49 C44 C45 C50A -164.6(12) . . . . ?
C50 C45 C46 La1 123.8(6) . . . . ?
C50 C45 C46 C47 -166.9(6) . . . . ?
C50A C45 C46 C47 167.0(11) . . . . ?
C53 C47 C48 La1A 116.6(3) . . . . ?
C53 C47 C48 C49 -175.8(4) . . . . ?
C59 C60 C61 C62 -0.7(6) . . . . ?
C59 C60 C65 C66 119.6(4) . . . . ?
C59 C60 C65 C67 -117.6(5) . . . . ?
C59 C64 C71 C72 -93.6(5) . . . . ?
C59 C64 C71 C73 142.8(4) . . . . ?
C60 C59 C64 C63 -1.8(6) . . . . ?
C60 C59 C64 C71 176.1(4) . . . . ?
C60 C61 C62 C63 -1.2(6) . . . . ?
C60 C61 C62 C68 178.2(4) . . . . ?
C61 C60 C65 C66 -61.3(5) . . . . ?
C61 C60 C65 C67 61.5(5) . . . . ?
C61 C62 C63 C64 1.6(6) . . . . ?
C61 C62 C68 C69 111.4(5) . . . . ?
C61 C62 C68 C70 -121.8(5) . . . . ?
C62 C63 C64 C59 -0.1(6) . . . . ?
C62 C63 C64 C71 -178.0(4) . . . . ?
C63 C62 C68 C69 -69.2(6) . . . . ?
C63 C62 C68 C70 57.6(6) . . . . ?
C63 C64 C71 C72 84.2(5) . . . . ?
C63 C64 C71 C73 -39.3(6) . . . . ?
C64 C59 C60 C61 2.2(6) . . . . ?
C64 C59 C60 C65 -178.8(4) . . . . ?
C65 C60 C61 C62 -179.8(4) . . . . ?
C68 C62 C63 C64 -177.8(4) . . . . ?
C74 C75 C76 C76 -158.0(7) . . . 2_756 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crs304
_database_code_depnum_ccdc_archive 'CCDC 2481282'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;
_audit_creation_date             2025-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72.53 H99.59 La S2, C3 H7'
_chemical_formula_sum            'C75.53 H106.59 La S2'
_chemical_formula_weight         1217.58
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.0895(8)
_cell_length_b                   18.2926(6)
_cell_length_c                   36.1914(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.017(2)
_cell_angle_gamma                90
_cell_volume                     13953.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9529
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      77.21
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    5.567
_exptl_absorpt_correction_T_max  0.5895
_exptl_absorpt_correction_T_min  0.4229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1313 before and 0.0949 after correction.
The Ratio of minimum to maximum transmission is 0.7174.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5190
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            139288
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.754
_diffrn_reflns_theta_min         2.443
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker IuS DIAMOND II'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14055
_reflns_number_total             14812
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX6 2024.9-1, 2024'
_computing_cell_refinement       'Bruker SAINT 8.40b, 2013'
_computing_data_reduction        'Bruker SAINT 8.40b, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/7 (XT)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         14812
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+72.5558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C75-C74A \\sim C75A-C74 \\sim C76-C75A \\sim C76-C75
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C18 \\sim C18A \\sim C19 \\sim C83: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C13 \\sim C19A \\sim C20 \\sim C20A \\sim C21 \\sim C21A \\sim C22: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C45 \\sim C50 \\sim C51 \\sim C52 \\sim C79 \\sim C80 \\sim C81: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C74 \\sim C74A \\sim C75 \\sim C75A \\sim C76: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: La1(0.53) La1A(0.47) S1(0.53) S1A(0.47) S2(0.53) S2A(0.47)
 C1(0.53) H1A(0.53) H1B(0.53) H1C(0.53) C8A(0.47) C9(0.53) C9A(0.47) H9A(0.47)
 C10(0.53) H10(0.53) C14(0.53) H14(0.53) C15(0.53) H15A(0.53) H15B(0.53)
 H15C(0.53) C16(0.53) H16A(0.53) H16B(0.53) H16C(0.53) H17(0.55) H17A(0.45)
 C18(0.55) H18A(0.55) H18B(0.55) H18C(0.55) C18A(0.45) H18D(0.45) H18E(0.45)
 H18F(0.45) C19(0.55) H19A(0.55) H19B(0.55) H19C(0.55) C19A(0.45) H19D(0.45)
 C20(0.55) H20(0.55) C20A(0.45) H20A(0.45) H20B(0.45) H20C(0.45) C21(0.55)
 H21A(0.55) H21B(0.55) H21C(0.55) C21A(0.45) H21D(0.45) H21E(0.45) H21F(0.45)
 C22(0.55) H22A(0.55) H22B(0.55) H22C(0.55) C50(0.55) H50(0.55) C51(0.55)
 H51A(0.55) H51B(0.55) H51C(0.55) C52(0.55) H52A(0.55) H52B(0.55) H52C(0.55)
 H53(0.75) H53A(0.25) C54(0.75) H54A(0.75) H54B(0.75) H54C(0.75) C54A(0.25)
 H54D(0.25) H54E(0.25) H54F(0.25) C74(0.75) H74A(0.75) H74B(0.75) C74A(0.25)
 H74C(0.25) H74D(0.25) C75(0.6) H75A(0.6) H75B(0.6) C75A(0.4) H75C(0.4)
 H75D(0.4) H76A(0.6) H76B(0.6) H76C(0.6) H76D(0.4) H76E(0.4) H76F(0.4)
 C77(0.47) H77A(0.47) H77B(0.47) H77C(0.47) C78(0.47) H78A(0.47) H78B(0.47)
 H78C(0.47) C79(0.45) H79(0.45) C80(0.45) H80A(0.45) H80B(0.45) H80C(0.45)
 C81(0.45) H81A(0.45) H81B(0.45) H81C(0.45) C82(0.47) H82(0.47) C83(0.45)
 H83A(0.45) H83B(0.45) H83C(0.45)
5.a Ternary CH refined with riding coordinates:
 C9A(H9A), C14(H14), C17(H17), C17(H17A), C19A(H19D), C20(H20), C29(H29),
 C32(H32), C35(H35), C50(H50), C53(H53), C53(H53A), C56(H56), C65(H65),
 C68(H68), C71(H71), C79(H79), C82(H82)
5.b Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C74A(H74C,H74D), C75(H75A,H75B), C75A(H75C,H75D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C25(H25), C27(H27), C40(H40),
 C41(H41), C42(H42), C46(H46), C48(H48), C61(H61), C63(H63)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,H19C), C20A(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F), C22(H22A,H22B,H22C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C76(H76A,H76B,H76C), C76(H76D,H76E,H76F), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60449(5) 0.55784(7) 0.65318(3) 0.03012(15) Uani 0.53 1 d . . P A 1
La1A La 0.61067(9) 0.55298(11) 0.64215(4) 0.0703(6) Uani 0.47 1 d . . P A 2
S1 S 0.60228(18) 0.4153(2) 0.62130(10) 0.0361(7) Uani 0.53 1 d . . P A 1
S1A S 0.6137(3) 0.4143(4) 0.60895(16) 0.0625(14) Uani 0.47 1 d . . P A 2
S2 S 0.6334(2) 0.6996(4) 0.6255(2) 0.0366(8) Uani 0.53 1 d . . P A 1
S2A S 0.6337(5) 0.6971(6) 0.6187(3) 0.077(3) Uani 0.47 1 d . . P A 2
C1 C 0.5772(4) 0.5650(5) 0.7209(2) 0.051(2) Uani 0.53 1 d . . P A 1
H1A H 0.536702 0.540277 0.724550 0.077 Uiso 0.53 1 calc R U P A 1
H1B H 0.573834 0.616358 0.728301 0.077 Uiso 0.53 1 calc R U P A 1
H1C H 0.610666 0.541117 0.736054 0.077 Uiso 0.53 1 calc R U P A 1
C2 C 0.5344(2) 0.3828(2) 0.59769(12) 0.0415(9) Uani 1 1 d . . . . .
C3 C 0.4806(2) 0.4269(2) 0.59516(11) 0.0388(9) Uani 1 1 d . . . . .
C4 C 0.4249(2) 0.4012(3) 0.57852(14) 0.0522(11) Uani 1 1 d . . . . .
H4 H 0.388674 0.431912 0.576527 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4220(2) 0.3303(3) 0.56472(15) 0.0585(13) Uani 1 1 d . . . . .
H5 H 0.384066 0.312769 0.552886 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4745(2) 0.2857(3) 0.56832(13) 0.0502(11) Uani 1 1 d . . . . .
H6 H 0.471800 0.237053 0.559205 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5308(2) 0.3095(2) 0.58477(12) 0.0423(9) Uani 1 1 d . . . . .
C8 C 0.4825(2) 0.5021(2) 0.61217(12) 0.0407(9) Uani 1 1 d . . . . .
C8A C 0.4776(10) 0.5056(15) 0.6502(9) 0.059(6) Uani 0.47 1 d . . P A 2
C9 C 0.4565(7) 0.5155(12) 0.6475(6) 0.036(3) Uani 0.53 1 d . . P A 1
C9A C 0.4831(8) 0.5782(15) 0.6656(7) 0.073(6) Uani 0.47 1 d . . P A 2
H9A H 0.477250 0.583249 0.692788 0.087 Uiso 0.47 1 calc R U P A 2
C10 C 0.4582(5) 0.5832(9) 0.6638(5) 0.040(3) Uani 0.53 1 d . . P A 1
H10 H 0.443390 0.589425 0.688116 0.047 Uiso 0.53 1 calc R U P A 1
C11 C 0.4819(2) 0.6434(3) 0.64451(16) 0.0547(12) Uani 1 1 d . . . . .
C12 C 0.4982(2) 0.6333(2) 0.60807(15) 0.0506(11) Uani 1 1 d . . . . .
H12 H 0.508570 0.674918 0.593768 0.061 Uiso 1 1 calc R U . A 1
C13 C 0.4998(2) 0.5641(2) 0.59155(13) 0.0466(10) Uani 1 1 d . U . . .
C14 C 0.4267(5) 0.4520(5) 0.6677(3) 0.0411(18) Uani 0.53 1 d . . P A 1
H14 H 0.417720 0.413812 0.648425 0.049 Uiso 0.53 1 calc R U P A 1
C15 C 0.3622(5) 0.4726(7) 0.6827(3) 0.067(3) Uani 0.53 1 d . . P A 1
H15A H 0.335508 0.494024 0.662778 0.100 Uiso 0.53 1 calc R U P A 1
H15B H 0.368220 0.508342 0.702692 0.100 Uiso 0.53 1 calc R U P A 1
H15C H 0.341579 0.428828 0.692176 0.100 Uiso 0.53 1 calc R U P A 1
C16 C 0.4688(5) 0.4160(6) 0.6963(4) 0.060(3) Uani 0.53 1 d . . P A 1
H16A H 0.507468 0.398621 0.684901 0.090 Uiso 0.53 1 calc R U P A 1
H16B H 0.446494 0.374499 0.707011 0.090 Uiso 0.53 1 calc R U P A 1
H16C H 0.480082 0.451289 0.715840 0.090 Uiso 0.53 1 calc R U P A 1
C17 C 0.4810(3) 0.7196(3) 0.6615(2) 0.0734(17) Uani 1 1 d . . . . .
H17 H 0.523683 0.726086 0.674004 0.088 Uiso 0.55 1 calc R U P B 1
H17A H 0.526411 0.734289 0.665316 0.088 Uiso 0.45 1 calc R U P C 2
C18 C 0.4311(12) 0.724(2) 0.6940(14) 0.096(6) Uani 0.55 1 d . U P D 1
H18A H 0.431567 0.773003 0.704620 0.144 Uiso 0.55 1 calc R U P D 1
H18B H 0.442868 0.688108 0.713262 0.144 Uiso 0.55 1 calc R U P D 1
H18C H 0.388482 0.712615 0.683885 0.144 Uiso 0.55 1 calc R U P D 1
C18A C 0.4551(18) 0.728(3) 0.6933(18) 0.107(8) Uani 0.45 1 d . U P D 2
H18D H 0.446410 0.780266 0.697246 0.160 Uiso 0.45 1 calc R U P D 2
H18E H 0.484198 0.710467 0.713067 0.160 Uiso 0.45 1 calc R U P D 2
H18F H 0.415357 0.700643 0.693672 0.160 Uiso 0.45 1 calc R U P D 2
C19 C 0.4735(16) 0.7799(18) 0.6370(11) 0.095(7) Uani 0.55 1 d . U P D 1
H19A H 0.432906 0.775652 0.623126 0.142 Uiso 0.55 1 calc R U P D 1
H19B H 0.508253 0.780186 0.619707 0.142 Uiso 0.55 1 calc R U P D 1
H19C H 0.474192 0.825537 0.651202 0.142 Uiso 0.55 1 calc R U P D 1
C19A C 0.5242(8) 0.5579(14) 0.5517(6) 0.052(3) Uani 0.45 1 d . U P A 2
H19D H 0.540076 0.507016 0.547877 0.062 Uiso 0.45 1 calc R U P A 2
C20 C 0.5030(7) 0.5545(12) 0.5499(6) 0.058(3) Uani 0.55 1 d . U P A 1
H20 H 0.519717 0.504504 0.544706 0.070 Uiso 0.55 1 calc R U P A 1
C20A C 0.4637(9) 0.5695(13) 0.5270(6) 0.073(4) Uani 0.45 1 d . U P A 2
H20A H 0.475359 0.573072 0.501054 0.109 Uiso 0.45 1 calc R U P A 2
H20B H 0.442556 0.614679 0.534265 0.109 Uiso 0.45 1 calc R U P A 2
H20C H 0.434848 0.528045 0.529900 0.109 Uiso 0.45 1 calc R U P A 2
C21 C 0.4342(8) 0.5615(11) 0.5314(6) 0.086(5) Uani 0.55 1 d . U P A 1
H21A H 0.436094 0.552014 0.504803 0.130 Uiso 0.55 1 calc R U P A 1
H21B H 0.418000 0.610982 0.535350 0.130 Uiso 0.55 1 calc R U P A 1
H21C H 0.406012 0.525868 0.542575 0.130 Uiso 0.55 1 calc R U P A 1
C21A C 0.5734(8) 0.6100(12) 0.5406(5) 0.068(4) Uani 0.45 1 d . U P A 2
H21D H 0.586821 0.597843 0.515661 0.101 Uiso 0.45 1 calc R U P A 2
H21E H 0.609967 0.606999 0.557995 0.101 Uiso 0.45 1 calc R U P A 2
H21F H 0.556135 0.659711 0.540685 0.101 Uiso 0.45 1 calc R U P A 2
C22 C 0.5441(8) 0.6083(10) 0.5328(5) 0.083(4) Uani 0.55 1 d . U P A 1
H22A H 0.548727 0.595855 0.506649 0.125 Uiso 0.55 1 calc R U P A 1
H22B H 0.585869 0.607981 0.545488 0.125 Uiso 0.55 1 calc R U P A 1
H22C H 0.525162 0.656992 0.534663 0.125 Uiso 0.55 1 calc R U P A 1
C23 C 0.5852(2) 0.2583(2) 0.59062(13) 0.0464(10) Uani 1 1 d . . . . .
C24 C 0.6293(2) 0.2474(3) 0.56291(15) 0.0529(11) Uani 1 1 d . . . . .
C25 C 0.6803(3) 0.1996(3) 0.56999(17) 0.0622(13) Uani 1 1 d . . . . .
H25 H 0.710387 0.192508 0.551404 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6883(3) 0.1621(3) 0.60334(18) 0.0629(14) Uani 1 1 d . . . . .
C27 C 0.6448(3) 0.1712(3) 0.62975(16) 0.0625(14) Uani 1 1 d . . . . .
H27 H 0.649227 0.144642 0.652243 0.075 Uiso 1 1 calc R U . . .
C28 C 0.5932(2) 0.2197(2) 0.62428(14) 0.0533(12) Uani 1 1 d . . . . .
C29 C 0.6235(3) 0.2865(3) 0.52613(15) 0.0575(12) Uani 1 1 d . . . . .
H29 H 0.586922 0.321112 0.527368 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6088(4) 0.2337(4) 0.49457(19) 0.090(2) Uani 1 1 d . . . . .
H30A H 0.603207 0.261110 0.471411 0.135 Uiso 1 1 calc R U . . .
H30B H 0.569751 0.206892 0.499441 0.135 Uiso 1 1 calc R U . . .
H30C H 0.643968 0.199115 0.492493 0.135 Uiso 1 1 calc R U . . .
C31 C 0.6816(3) 0.3311(4) 0.51894(19) 0.0797(18) Uani 1 1 d . . . . .
H31A H 0.674459 0.359755 0.496308 0.120 Uiso 1 1 calc R U . . .
H31B H 0.717903 0.298414 0.516012 0.120 Uiso 1 1 calc R U . . .
H31C H 0.690300 0.364112 0.539822 0.120 Uiso 1 1 calc R U . . .
C32 C 0.7457(3) 0.1124(4) 0.6111(2) 0.0832(19) Uani 1 1 d . . . . .
H32 H 0.742343 0.092926 0.636730 0.100 Uiso 1 1 calc R U . . .
C33 C 0.7437(3) 0.0476(3) 0.5849(3) 0.096(2) Uani 1 1 d . . . . .
H33A H 0.746478 0.064955 0.559367 0.144 Uiso 1 1 calc R U . . .
H33B H 0.703777 0.020936 0.587507 0.144 Uiso 1 1 calc R U . . .
H33C H 0.779469 0.014987 0.590838 0.144 Uiso 1 1 calc R U . . .
C34 C 0.8073(3) 0.1519(4) 0.6095(3) 0.107(3) Uani 1 1 d . . . . .
H34A H 0.811786 0.172237 0.584646 0.160 Uiso 1 1 calc R U . . .
H34B H 0.842148 0.117799 0.615027 0.160 Uiso 1 1 calc R U . . .
H34C H 0.808359 0.191580 0.627653 0.160 Uiso 1 1 calc R U . . .
C35 C 0.5448(3) 0.2276(3) 0.65401(14) 0.0575(12) Uani 1 1 d . . . . .
H35 H 0.521547 0.274584 0.649549 0.069 Uiso 1 1 calc R U . . .
C36 C 0.4972(3) 0.1664(4) 0.65098(19) 0.0784(17) Uani 1 1 d . . . . .
H36A H 0.476126 0.167335 0.626417 0.118 Uiso 1 1 calc R U . . .
H36B H 0.465508 0.172576 0.669903 0.118 Uiso 1 1 calc R U . . .
H36C H 0.518955 0.119507 0.654659 0.118 Uiso 1 1 calc R U . . .
C37 C 0.5733(4) 0.2295(4) 0.69328(17) 0.0818(19) Uani 1 1 d . . . . .
H37A H 0.603762 0.269796 0.695609 0.123 Uiso 1 1 calc R U . . .
H37B H 0.594990 0.183139 0.698708 0.123 Uiso 1 1 calc R U . . .
H37C H 0.539419 0.236723 0.710776 0.123 Uiso 1 1 calc R U . . .
C38 C 0.7102(2) 0.7317(2) 0.63224(14) 0.0472(10) Uani 1 1 d . . . . .
C39 C 0.7576(2) 0.6877(2) 0.64807(15) 0.0512(11) Uani 1 1 d . . . . .
C40 C 0.8187(3) 0.7145(3) 0.6545(2) 0.0722(17) Uani 1 1 d . . . . .
H40 H 0.850531 0.683635 0.665300 0.087 Uiso 1 1 calc R U . . .
C41 C 0.8334(3) 0.7853(3) 0.6453(2) 0.0782(19) Uani 1 1 d . . . . .
H41 H 0.875561 0.803025 0.648783 0.094 Uiso 1 1 calc R U . . .
C42 C 0.7857(2) 0.8307(3) 0.63084(18) 0.0637(14) Uani 1 1 d . . . . .
H42 H 0.795539 0.880070 0.625301 0.076 Uiso 1 1 calc R U . . .
C43 C 0.7242(2) 0.8057(2) 0.62427(14) 0.0481(10) Uani 1 1 d . . . . .
C44 C 0.7432(2) 0.6100(2) 0.65863(14) 0.0475(10) Uani 1 1 d . . . . .
C45 C 0.7298(3) 0.5934(3) 0.69550(16) 0.0606(13) Uani 1 1 d . U . . .
C46 C 0.7189(3) 0.5198(3) 0.70456(15) 0.0601(13) Uani 1 1 d . . . . .
H46 H 0.707277 0.508594 0.729045 0.072 Uiso 1 1 calc R U . A 1
C47 C 0.7241(2) 0.4630(2) 0.67963(13) 0.0451(10) Uani 1 1 d . . . . .
C48 C 0.7369(2) 0.4814(2) 0.64336(14) 0.0470(10) Uani 1 1 d . . . . .
H48 H 0.739163 0.443600 0.625463 0.056 Uiso 1 1 calc R U . A 2
C49 C 0.7466(2) 0.5539(2) 0.63236(14) 0.0479(10) Uani 1 1 d . . . . .
C50 C 0.7139(8) 0.6495(9) 0.7245(5) 0.081(3) Uani 0.55 1 d . U P A 2
H50 H 0.718521 0.695764 0.710143 0.097 Uiso 0.55 1 calc R U P A 2
C51 C 0.7875(9) 0.6467(8) 0.7488(5) 0.104(4) Uani 0.55 1 d . U P A 2
H51A H 0.821169 0.660754 0.732174 0.155 Uiso 0.55 1 calc R U P A 2
H51B H 0.795401 0.596994 0.757942 0.155 Uiso 0.55 1 calc R U P A 2
H51C H 0.787019 0.680703 0.769658 0.155 Uiso 0.55 1 calc R U P A 2
C52 C 0.6469(10) 0.6552(10) 0.7348(5) 0.130(5) Uani 0.55 1 d . U P A 2
H52A H 0.620909 0.670454 0.713162 0.195 Uiso 0.55 1 calc R U P A 2
H52B H 0.643202 0.691422 0.754539 0.195 Uiso 0.55 1 calc R U P A 2
H52C H 0.632242 0.607577 0.743423 0.195 Uiso 0.55 1 calc R U P A 2
C53 C 0.7187(2) 0.3829(2) 0.69033(14) 0.0528(11) Uani 1 1 d . . . . .
H53 H 0.688172 0.358650 0.672461 0.063 Uiso 0.75 1 calc R U P E 1
H53A H 0.674655 0.379342 0.679267 0.063 Uiso 0.25 1 calc R U P F 2
C54 C 0.7836(4) 0.3457(4) 0.6876(3) 0.069(2) Uani 0.75 1 d . . P G 1
H54A H 0.797277 0.348031 0.662035 0.104 Uiso 0.75 1 calc R U P G 1
H54B H 0.780283 0.294443 0.695209 0.104 Uiso 0.75 1 calc R U P G 1
H54C H 0.814739 0.370801 0.703859 0.104 Uiso 0.75 1 calc R U P G 1
C54A C 0.7422(15) 0.3265(12) 0.6656(9) 0.088(9) Uani 0.25 1 d . . P G 2
H54D H 0.709239 0.314602 0.646812 0.133 Uiso 0.25 1 calc R U P G 2
H54E H 0.753135 0.282556 0.679953 0.133 Uiso 0.25 1 calc R U P G 2
H54F H 0.779997 0.344579 0.653526 0.133 Uiso 0.25 1 calc R U P G 2
C55 C 0.6957(4) 0.3712(3) 0.72903(16) 0.0773(18) Uani 1 1 d . . . . .
H55A H 0.655499 0.397018 0.731837 0.116 Uiso 1 1 calc R U . . .
H55B H 0.727415 0.390032 0.747053 0.116 Uiso 1 1 calc R U . . .
H55C H 0.689450 0.318778 0.733258 0.116 Uiso 1 1 calc R U . . .
C56 C 0.7636(3) 0.5712(3) 0.59244(17) 0.0696(16) Uani 1 1 d . . . . .
H56 H 0.746937 0.621194 0.586420 0.084 Uiso 1 1 calc R U . . .
C57 C 0.8361(4) 0.5739(5) 0.5902(3) 0.115(3) Uani 1 1 d . . . . .
H57A H 0.847513 0.583302 0.564643 0.173 Uiso 1 1 calc R U . . .
H57B H 0.854111 0.526958 0.598387 0.173 Uiso 1 1 calc R U . . .
H57C H 0.852941 0.613040 0.606220 0.173 Uiso 1 1 calc R U . . .
C58 C 0.7349(5) 0.5193(4) 0.56451(19) 0.111(3) Uani 1 1 d . . . . .
H58A H 0.690814 0.509278 0.570472 0.166 Uiso 1 1 calc R U . . .
H58B H 0.759094 0.473529 0.564970 0.166 Uiso 1 1 calc R U . . .
H58C H 0.736189 0.541150 0.539819 0.166 Uiso 1 1 calc R U . . .
C59 C 0.6728(2) 0.8568(2) 0.61120(13) 0.0463(10) Uani 1 1 d . . . . .
C60 C 0.6558(3) 0.8630(2) 0.57326(14) 0.0514(11) Uani 1 1 d . . . . .
C61 C 0.6050(3) 0.9086(3) 0.56282(14) 0.0531(11) Uani 1 1 d . . . . .
H61 H 0.593033 0.912621 0.537350 0.064 Uiso 1 1 calc R U . . .
C62 C 0.5710(3) 0.9486(3) 0.58870(14) 0.0539(11) Uani 1 1 d . . . . .
C63 C 0.5902(3) 0.9430(3) 0.62537(14) 0.0523(11) Uani 1 1 d . . . . .
H63 H 0.568321 0.970403 0.643211 0.063 Uiso 1 1 calc R U . . .
C64 C 0.6409(2) 0.8985(2) 0.63729(13) 0.0497(11) Uani 1 1 d . . . . .
C65 C 0.6918(3) 0.8222(3) 0.54443(16) 0.0659(14) Uani 1 1 d . . . . .
H65 H 0.713190 0.779487 0.556765 0.079 Uiso 1 1 calc R U . . .
C66 C 0.7437(3) 0.8724(4) 0.52928(19) 0.0840(19) Uani 1 1 d . . . . .
H66A H 0.768532 0.845104 0.511489 0.126 Uiso 1 1 calc R U . . .
H66B H 0.771739 0.889076 0.549737 0.126 Uiso 1 1 calc R U . . .
H66C H 0.723842 0.914687 0.516979 0.126 Uiso 1 1 calc R U . . .
C67 C 0.6490(4) 0.7934(4) 0.51310(19) 0.093(2) Uani 1 1 d . . . . .
H67A H 0.614583 0.764655 0.523316 0.139 Uiso 1 1 calc R U . . .
H67B H 0.673816 0.762385 0.496889 0.139 Uiso 1 1 calc R U . . .
H67C H 0.631156 0.834538 0.498866 0.139 Uiso 1 1 calc R U . . .
C68 C 0.5153(3) 0.9955(3) 0.57643(16) 0.0617(13) Uani 1 1 d . . . . .
H68 H 0.495735 1.014604 0.599261 0.074 Uiso 1 1 calc R U . . .
C69 C 0.5356(4) 1.0606(3) 0.5543(2) 0.0823(19) Uani 1 1 d . . . . .
H69A H 0.559002 1.043992 0.532969 0.123 Uiso 1 1 calc R U . . .
H69B H 0.563025 1.092161 0.569890 0.123 Uiso 1 1 calc R U . . .
H69C H 0.498059 1.088171 0.545757 0.123 Uiso 1 1 calc R U . . .
C70 C 0.4648(3) 0.9494(4) 0.5557(2) 0.090(2) Uani 1 1 d . . . . .
H70A H 0.482809 0.928523 0.533449 0.135 Uiso 1 1 calc R U . . .
H70B H 0.428464 0.980432 0.548622 0.135 Uiso 1 1 calc R U . . .
H70C H 0.450812 0.909898 0.571773 0.135 Uiso 1 1 calc R U . . .
C71 C 0.6585(3) 0.8947(3) 0.67824(14) 0.0569(12) Uani 1 1 d . . . . .
H71 H 0.695149 0.860374 0.681525 0.068 Uiso 1 1 calc R U . . .
C72 C 0.6790(3) 0.9685(3) 0.69344(16) 0.0636(14) Uani 1 1 d . . . . .
H72A H 0.715893 0.985844 0.680242 0.095 Uiso 1 1 calc R U . . .
H72B H 0.690283 0.963851 0.719832 0.095 Uiso 1 1 calc R U . . .
H72C H 0.644099 1.003491 0.690067 0.095 Uiso 1 1 calc R U . . .
C73 C 0.6033(4) 0.8643(4) 0.70042(17) 0.094(2) Uani 1 1 d . . . . .
H73A H 0.592879 0.814824 0.691824 0.141 Uiso 1 1 calc R U . . .
H73B H 0.566107 0.895958 0.696798 0.141 Uiso 1 1 calc R U . . .
H73C H 0.615855 0.862877 0.726739 0.141 Uiso 1 1 calc R U . . .
C74 C 0.9879(6) 0.5111(9) 0.7316(4) 0.131(3) Uani 0.75 1 d D U P H 2
H74A H 0.978929 0.563193 0.726093 0.157 Uiso 0.75 1 calc R U P H 2
H74B H 1.024631 0.498029 0.716671 0.157 Uiso 0.75 1 calc R U P H 2
C74A C 0.9749(16) 0.569(2) 0.7365(11) 0.132(4) Uani 0.25 1 d D U P I 1
H74C H 0.953756 0.614983 0.743426 0.158 Uiso 0.25 1 calc R U P I 1
H74D H 0.999262 0.582502 0.714608 0.158 Uiso 0.25 1 calc R U P I 1
C75 C 0.9237(8) 0.5343(11) 0.7185(4) 0.132(3) Uani 0.6 1 d D U P I 1
H75A H 0.889804 0.571340 0.720677 0.158 Uiso 0.6 1 calc R U P I 1
H75B H 0.913150 0.495973 0.736613 0.158 Uiso 0.6 1 calc R U P I 1
C75A C 0.9365(10) 0.4731(15) 0.7149(6) 0.134(3) Uani 0.4 1 d D U P H 2
H75C H 0.952065 0.423716 0.708545 0.161 Uiso 0.4 1 calc R U P H 2
H75D H 0.904473 0.466435 0.733926 0.161 Uiso 0.4 1 calc R U P H 2
C76 C 0.9058(5) 0.4998(7) 0.6843(3) 0.138(3) Uani 1 1 d D U . . .
H76A H 0.897351 0.447862 0.688693 0.208 Uiso 0.6 1 calc R U P I 1
H76B H 0.940250 0.504651 0.667051 0.208 Uiso 0.6 1 calc R U P I 1
H76C H 0.867408 0.523151 0.673827 0.208 Uiso 0.6 1 calc R U P I 1
H76D H 0.868315 0.527243 0.691627 0.208 Uiso 0.4 1 calc R U P I 2
H76E H 0.892522 0.459233 0.668147 0.208 Uiso 0.4 1 calc R U P I 2
H76F H 0.934196 0.532241 0.671140 0.208 Uiso 0.4 1 calc R U P I 2
C77 C 0.4048(10) 0.4529(11) 0.6957(6) 0.112(6) Uani 0.47 1 d . . P A 2
H77A H 0.371647 0.469262 0.677954 0.168 Uiso 0.47 1 calc R U P A 2
H77B H 0.412158 0.490797 0.714565 0.168 Uiso 0.47 1 calc R U P A 2
H77C H 0.391202 0.407699 0.707636 0.168 Uiso 0.47 1 calc R U P A 2
C78 C 0.5212(11) 0.4259(10) 0.7022(5) 0.103(6) Uani 0.47 1 d . . P A 2
H78A H 0.561065 0.425414 0.689101 0.155 Uiso 0.47 1 calc R U P A 2
H78B H 0.515540 0.378860 0.714601 0.155 Uiso 0.47 1 calc R U P A 2
H78C H 0.522532 0.465179 0.720680 0.155 Uiso 0.47 1 calc R U P A 2
C79 C 0.7430(8) 0.6522(9) 0.7277(5) 0.067(3) Uani 0.45 1 d . U P A 1
H79 H 0.784466 0.675920 0.722533 0.080 Uiso 0.45 1 calc R U P A 1
C80 C 0.6929(6) 0.7124(5) 0.7255(3) 0.055(2) Uani 0.45 1 d . U P A 1
H80A H 0.653017 0.692328 0.715058 0.083 Uiso 0.45 1 calc R U P A 1
H80B H 0.707415 0.751977 0.709638 0.083 Uiso 0.45 1 calc R U P A 1
H80C H 0.685975 0.731417 0.750325 0.083 Uiso 0.45 1 calc R U P A 1
C81 C 0.7460(10) 0.6320(9) 0.7635(4) 0.086(4) Uani 0.45 1 d . U P A 1
H81A H 0.708142 0.603668 0.769178 0.129 Uiso 0.45 1 calc R U P A 1
H81B H 0.748175 0.675738 0.779207 0.129 Uiso 0.45 1 calc R U P A 1
H81C H 0.783947 0.602072 0.768325 0.129 Uiso 0.45 1 calc R U P A 1
C82 C 0.4671(9) 0.4387(9) 0.6753(4) 0.072(4) Uani 0.47 1 d . . P A 2
H82 H 0.461376 0.394311 0.659392 0.086 Uiso 0.47 1 calc R U P A 2
C83 C 0.451(2) 0.774(2) 0.6294(16) 0.105(8) Uani 0.45 1 d . U P D 2
H83A H 0.406267 0.761983 0.624592 0.158 Uiso 0.45 1 calc R U P D 2
H83B H 0.474361 0.767750 0.606644 0.158 Uiso 0.45 1 calc R U P D 2
H83C H 0.454764 0.824863 0.637734 0.158 Uiso 0.45 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 S1 2.852(4) . ?
La1 S2 2.853(8) . ?
La1 C1 2.541(9) . ?
La1 C8 3.097(4) . ?
La1 C11 3.029(5) . ?
La1 C12 3.057(5) . ?
La1 C13 3.085(5) . ?
La1 C44 3.076(5) . ?
La1 C45 3.078(6) . ?
La1 C46 3.073(6) . ?
La1 C49 3.116(5) . ?
La1A S1A 2.809(7) . ?
La1A S2A 2.817(11) . ?
La1A C8 3.023(5) . ?
La1A C8A 2.96(2) . ?
La1A C9A 2.886(18) . ?
La1A C12 3.018(5) . ?
La1A C13 2.926(5) . ?
La1A C44 3.023(5) . ?
La1A C48 2.966(5) . ?
La1A C49 2.901(5) . ?
S1 C2 1.745(6) . ?
S1A C2 1.801(8) . ?
S2 C38 1.732(7) . ?
S2A C38 1.785(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.393(6) . ?
C2 C7 1.420(6) . ?
C3 C4 1.384(6) . ?
C3 C8 1.506(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(6) . ?
C7 C23 1.490(6) . ?
C8 C8A 1.39(3) . ?
C8 C9 1.43(2) . ?
C8 C13 1.413(6) . ?
C8A C9A 1.44(4) . ?
C8A C82 1.54(3) . ?
C9 C10 1.37(3) . ?
C9 C14 1.52(2) . ?
C9A H9A 1.0000 . ?
C9A C11 1.42(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(18) . ?
C11 C12 1.386(7) . ?
C11 C17 1.524(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(6) . ?
C13 C19A 1.55(2) . ?
C13 C20 1.52(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.530(14) . ?
C14 C16 1.493(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C17 C18 1.61(3) . ?
C17 C18A 1.30(5) . ?
C17 C19 1.42(4) . ?
C17 C83 1.64(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 1.0000 . ?
C19A C20A 1.55(2) . ?
C19A C21A 1.48(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.58(2) . ?
C20 C22 1.46(2) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.406(7) . ?
C23 C28 1.413(7) . ?
C24 C25 1.402(7) . ?
C24 C29 1.512(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(8) . ?
C26 C27 1.357(8) . ?
C26 C32 1.532(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.413(7) . ?
C28 C35 1.516(8) . ?
C29 H29 1.0000 . ?
C29 C30 1.519(8) . ?
C29 C31 1.502(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.518(10) . ?
C32 C34 1.488(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.504(8) . ?
C35 C37 1.524(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.392(7) . ?
C38 C43 1.418(6) . ?
C39 C40 1.391(7) . ?
C39 C44 1.505(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(7) . ?
C43 C59 1.495(6) . ?
C44 C45 1.406(7) . ?
C44 C49 1.403(7) . ?
C45 C46 1.407(7) . ?
C45 C50 1.515(17) . ?
C45 C79 1.602(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(7) . ?
C47 C48 1.390(7) . ?
C47 C53 1.521(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.401(6) . ?
C49 C56 1.534(7) . ?
C50 H50 1.0000 . ?
C50 C51 1.76(2) . ?
C50 C52 1.48(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 H53A 1.0000 . ?
C53 C54 1.536(8) . ?
C53 C54A 1.46(3) . ?
C53 C55 1.513(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.535(10) . ?
C56 C58 1.499(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.412(7) . ?
C59 C64 1.404(7) . ?
C60 C61 1.399(7) . ?
C60 C65 1.509(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.405(7) . ?
C62 C63 1.378(7) . ?
C62 C68 1.508(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.399(7) . ?
C64 C71 1.517(7) . ?
C65 H65 1.0000 . ?
C65 C66 1.544(9) . ?
C65 C67 1.518(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.506(8) . ?
C68 C70 1.534(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.515(7) . ?
C71 C73 1.540(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C74 1.41(2) 2_756 ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75A 1.407(16) . ?
C74A C74A 1.42(6) 2_756 ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75 1.393(18) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.427(14) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76 1.352(15) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 H76D 0.9800 . ?
C76 H76E 0.9800 . ?
C76 H76F 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C82 1.55(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C82 1.49(3) . ?
C79 H79 1.0000 . ?
C79 C80 1.526(19) . ?
C79 C81 1.35(2) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?

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
S1 La1 S2 133.60(18) . . ?
S1 La1 C8 60.22(12) . . ?
S1 La1 C11 115.40(13) . . ?
S1 La1 C12 101.30(13) . . ?
S1 La1 C13 74.95(12) . . ?
S1 La1 C44 108.16(12) . . ?
S1 La1 C45 113.35(13) . . ?
S1 La1 C46 92.25(13) . . ?
S1 La1 C49 83.28(12) . . ?
S2 La1 C8 108.38(16) . . ?
S2 La1 C11 71.72(14) . . ?
S2 La1 C12 64.13(15) . . ?
S2 La1 C13 82.47(17) . . ?
S2 La1 C44 61.72(13) . . ?
S2 La1 C45 78.00(16) . . ?
S2 La1 C46 104.19(17) . . ?
S2 La1 C49 73.57(14) . . ?
C1 La1 S1 115.9(2) . . ?
C1 La1 S2 110.5(3) . . ?
C1 La1 C8 105.5(2) . . ?
C1 La1 C11 81.5(3) . . ?
C1 La1 C12 107.8(2) . . ?
C1 La1 C13 121.0(2) . . ?
C1 La1 C44 99.7(2) . . ?
C1 La1 C45 74.2(2) . . ?
C1 La1 C46 68.1(2) . . ?
C1 La1 C49 119.1(2) . . ?
C8 La1 C49 131.76(13) . . ?
C11 La1 C8 55.19(12) . . ?
C11 La1 C12 26.33(14) . . ?
C11 La1 C13 47.10(13) . . ?
C11 La1 C44 130.73(13) . . ?
C11 La1 C45 131.09(14) . . ?
C11 La1 C46 145.94(14) . . ?
C11 La1 C49 144.24(14) . . ?
C12 La1 C8 46.50(12) . . ?
C12 La1 C13 26.38(12) . . ?
C12 La1 C44 124.90(13) . . ?
C12 La1 C45 140.47(13) . . ?
C12 La1 C46 166.13(14) . . ?
C12 La1 C49 125.10(13) . . ?
C13 La1 C8 26.42(11) . . ?
C13 La1 C49 119.74(13) . . ?
C44 La1 C8 154.79(13) . . ?
C44 La1 C13 133.61(13) . . ?
C44 La1 C45 26.42(14) . . ?
C44 La1 C49 26.18(13) . . ?
C45 La1 C8 172.98(13) . . ?
C45 La1 C13 158.81(14) . . ?
C45 La1 C49 46.28(14) . . ?
C46 La1 C8 146.77(13) . . ?
C46 La1 C13 166.53(13) . . ?
C46 La1 C44 46.14(13) . . ?
C46 La1 C45 26.44(13) . . ?
C46 La1 C49 53.14(14) . . ?
S1A La1A S2A 135.3(3) . . ?
S1A La1A C8 66.52(16) . . ?
S1A La1A C8A 79.2(5) . . ?
S1A La1A C9A 107.8(5) . . ?
S1A La1A C12 107.12(18) . . ?
S1A La1A C13 79.89(18) . . ?
S1A La1A C44 111.20(16) . . ?
S1A La1A C48 64.78(17) . . ?
S1A La1A C49 85.16(16) . . ?
S2A La1A C8 110.0(2) . . ?
S2A La1A C8A 118.5(5) . . ?
S2A La1A C9A 96.4(6) . . ?
S2A La1A C12 64.0(2) . . ?
S2A La1A C13 83.6(2) . . ?
S2A La1A C44 64.4(2) . . ?
S2A La1A C48 104.7(2) . . ?
S2A La1A C49 77.1(2) . . ?
C8A La1A C8 26.7(6) . . ?
C8A La1A C12 56.5(5) . . ?
C8A La1A C44 162.6(6) . . ?
C8A La1A C48 136.3(5) . . ?
C9A La1A C8 47.5(5) . . ?
C9A La1A C8A 28.6(7) . . ?
C9A La1A C12 46.7(6) . . ?
C9A La1A C13 56.0(5) . . ?
C9A La1A C44 138.7(5) . . ?
C9A La1A C48 155.7(6) . . ?
C9A La1A C49 166.0(5) . . ?
C12 La1A C8 47.42(12) . . ?
C12 La1A C44 128.37(14) . . ?
C13 La1A C8 27.41(12) . . ?
C13 La1A C8A 48.9(6) . . ?
C13 La1A C12 27.23(13) . . ?
C13 La1A C44 144.35(14) . . ?
C13 La1A C48 137.49(14) . . ?
C44 La1A C8 170.28(14) . . ?
C48 La1A C8 131.29(14) . . ?
C48 La1A C12 156.01(15) . . ?
C48 La1A C44 47.64(12) . . ?
C49 La1A C8 146.36(14) . . ?
C49 La1A C8A 163.3(5) . . ?
C49 La1A C12 135.52(15) . . ?
C49 La1A C13 134.00(15) . . ?
C49 La1A C44 27.31(13) . . ?
C49 La1A C48 27.61(12) . . ?
C2 S1 La1 120.7(2) . . ?
C2 S1A La1A 110.6(3) . . ?
C38 S2 La1 118.0(4) . . ?
C38 S2A La1A 114.4(5) . . ?
La1 C1 H1A 109.5 . . ?
La1 C1 H1B 109.5 . . ?
La1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 119.1(3) . . ?
C3 C2 S1A 125.2(4) . . ?
C3 C2 C7 119.4(4) . . ?
C7 C2 S1 121.1(4) . . ?
C7 C2 S1A 114.5(4) . . ?
C2 C3 C8 119.5(4) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 C8 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C23 120.9(4) . . ?
C6 C7 C2 118.3(4) . . ?
C6 C7 C23 120.6(4) . . ?
C3 C8 La1 120.4(3) . . ?
C3 C8 La1A 116.0(3) . . ?
C8A C8 La1A 74.1(10) . . ?
C8A C8 C3 116.5(12) . . ?
C8A C8 C13 121.1(12) . . ?
C9 C8 La1 81.6(8) . . ?
C9 C8 C3 121.1(10) . . ?
C13 C8 La1 76.3(3) . . ?
C13 C8 La1A 72.5(3) . . ?
C13 C8 C3 121.4(4) . . ?
C13 C8 C9 116.6(10) . . ?
C8 C8A La1A 79.1(11) . . ?
C8 C8A C9A 115(2) . . ?
C8 C8A C82 124(2) . . ?
C9A C8A La1A 72.8(12) . . ?
C9A C8A C82 121(2) . . ?
C82 C8A La1A 116.5(12) . . ?
C8 C9 C14 118.4(16) . . ?
C10 C9 C8 122.3(18) . . ?
C10 C9 C14 119.3(16) . . ?
La1A C9A H9A 116.9 . . ?
C8A C9A La1A 78.6(12) . . ?
C8A C9A H9A 116.9 . . ?
C11 C9A La1A 88.6(9) . . ?
C11 C9A C8A 125(2) . . ?
C11 C9A H9A 116.9 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(15) . . ?
C11 C10 H10 120.1 . . ?
C9A C11 C17 123.5(11) . . ?
C10 C11 La1 82.0(5) . . ?
C10 C11 C17 120.3(8) . . ?
C12 C11 La1 78.0(3) . . ?
C12 C11 C9A 113.6(10) . . ?
C12 C11 C10 118.3(8) . . ?
C12 C11 C17 120.9(5) . . ?
C17 C11 La1 117.0(3) . . ?
La1 C12 H12 118.2 . . ?
C11 C12 La1 75.7(3) . . ?
C11 C12 La1A 83.9(3) . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.4(5) . . ?
C13 C12 La1 77.9(3) . . ?
C13 C12 La1A 72.7(3) . . ?
C13 C12 H12 118.8 . . ?
C8 C13 La1 77.3(3) . . ?
C8 C13 La1A 80.1(3) . . ?
C8 C13 C19A 122.1(10) . . ?
C8 C13 C20 116.9(9) . . ?
C12 C13 La1 75.7(3) . . ?
C12 C13 La1A 80.0(3) . . ?
C12 C13 C8 119.3(4) . . ?
C12 C13 C19A 118.4(10) . . ?
C12 C13 C20 121.9(9) . . ?
C19A C13 La1A 107.0(6) . . ?
C20 C13 La1 131.0(6) . . ?
C9 C14 H14 105.7 . . ?
C9 C14 C15 111.6(10) . . ?
C15 C14 H14 105.7 . . ?
C16 C14 C9 115.1(10) . . ?
C16 C14 H14 105.7 . . ?
C16 C14 C15 112.2(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 105.5 . . ?
C11 C17 H17A 106.0 . . ?
C11 C17 C18 110.9(16) . . ?
C11 C17 C83 106.2(15) . . ?
C18 C17 H17 105.5 . . ?
C18A C17 C11 119(3) . . ?
C18A C17 H17A 106.0 . . ?
C18A C17 C83 113(3) . . ?
C19 C17 C11 117.4(15) . . ?
C19 C17 H17 105.5 . . ?
C19 C17 C18 111(2) . . ?
C83 C17 H17A 106.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C19A H19D 108.7 . . ?
C20A C19A C13 103.5(13) . . ?
C20A C19A H19D 108.7 . . ?
C21A C19A C13 117.8(16) . . ?
C21A C19A H19D 108.7 . . ?
C21A C19A C20A 109.1(17) . . ?
C13 C20 H20 108.6 . . ?
C13 C20 C21 109.7(12) . . ?
C21 C20 H20 108.6 . . ?
C22 C20 C13 113.0(14) . . ?
C22 C20 H20 108.6 . . ?
C22 C20 C21 108.3(14) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C7 120.9(4) . . ?
C24 C23 C28 118.8(4) . . ?
C28 C23 C7 120.3(4) . . ?
C23 C24 C29 121.7(4) . . ?
C25 C24 C23 118.7(5) . . ?
C25 C24 C29 119.6(5) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.3(5) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C32 121.4(6) . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 C32 119.6(5) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C35 120.1(4) . . ?
C27 C28 C23 120.1(5) . . ?
C27 C28 C35 119.7(5) . . ?
C24 C29 H29 107.4 . . ?
C24 C29 C30 111.7(5) . . ?
C30 C29 H29 107.4 . . ?
C31 C29 C24 111.5(5) . . ?
C31 C29 H29 107.4 . . ?
C31 C29 C30 111.1(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32 107.4 . . ?
C33 C32 C26 110.2(6) . . ?
C33 C32 H32 107.4 . . ?
C34 C32 C26 113.0(5) . . ?
C34 C32 H32 107.4 . . ?
C34 C32 C33 111.1(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35 107.8 . . ?
C28 C35 C37 114.3(5) . . ?
C36 C35 C28 110.0(5) . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C37 109.0(5) . . ?
C37 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 S2 121.1(4) . . ?
C39 C38 S2A 122.5(5) . . ?
C39 C38 C43 119.0(4) . . ?
C43 C38 S2 119.7(4) . . ?
C43 C38 S2A 118.4(5) . . ?
C38 C39 C44 120.1(4) . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 C44 119.0(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.1(5) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.8(4) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 C59 120.5(4) . . ?
C42 C43 C38 118.6(4) . . ?
C42 C43 C59 120.8(4) . . ?
C39 C44 La1 118.5(3) . . ?
C39 C44 La1A 118.0(3) . . ?
C45 C44 La1 76.9(3) . . ?
C45 C44 La1A 84.2(3) . . ?
C45 C44 C39 119.6(4) . . ?
C49 C44 La1 78.5(3) . . ?
C49 C44 La1A 71.5(3) . . ?
C49 C44 C39 120.2(4) . . ?
C49 C44 C45 120.1(4) . . ?
C44 C45 La1 76.7(3) . . ?
C44 C45 C46 117.9(5) . . ?
C44 C45 C50 124.7(8) . . ?
C44 C45 C79 120.7(8) . . ?
C46 C45 La1 76.6(3) . . ?
C46 C45 C50 116.3(8) . . ?
C46 C45 C79 119.9(8) . . ?
C79 C45 La1 128.9(7) . . ?
La1 C46 H46 113.0 . . ?
C45 C46 La1 77.0(3) . . ?
C45 C46 H46 118.3 . . ?
C47 C46 La1 81.6(3) . . ?
C47 C46 C45 123.3(5) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 C48 117.2(4) . . ?
C46 C47 C53 123.3(4) . . ?
C48 C47 C53 119.5(4) . . ?
La1A C48 H48 112.2 . . ?
C47 C48 La1A 85.2(3) . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.1(4) . . ?
C49 C48 La1A 73.6(3) . . ?
C49 C48 H48 118.9 . . ?
C44 C49 La1 75.3(3) . . ?
C44 C49 La1A 81.2(3) . . ?
C44 C49 C56 120.4(4) . . ?
C48 C49 La1 78.6(3) . . ?
C48 C49 La1A 78.8(3) . . ?
C48 C49 C44 119.2(4) . . ?
C48 C49 C56 120.3(5) . . ?
C56 C49 La1 118.8(3) . . ?
C56 C49 La1A 112.4(3) . . ?
C45 C50 H50 100.6 . . ?
C45 C50 C51 96.4(10) . . ?
C51 C50 H50 100.6 . . ?
C52 C50 C45 117.4(13) . . ?
C52 C50 H50 100.6 . . ?
C52 C50 C51 135.5(15) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C53 H53 108.4 . . ?
C47 C53 H53A 92.2 . . ?
C47 C53 C54 109.6(4) . . ?
C54 C53 H53 108.4 . . ?
C54A C53 C47 119.6(11) . . ?
C54A C53 H53A 92.2 . . ?
C54A C53 C55 126.2(11) . . ?
C55 C53 C47 113.7(4) . . ?
C55 C53 H53 108.4 . . ?
C55 C53 H53A 92.2 . . ?
C55 C53 C54 108.1(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C56 H56 107.6 . . ?
C49 C56 C57 108.8(6) . . ?
C57 C56 H56 107.6 . . ?
C58 C56 C49 113.7(5) . . ?
C58 C56 H56 107.6 . . ?
C58 C56 C57 111.3(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C43 121.0(4) . . ?
C64 C59 C43 119.1(4) . . ?
C64 C59 C60 119.9(4) . . ?
C59 C60 C65 121.0(5) . . ?
C61 C60 C59 118.5(4) . . ?
C61 C60 C65 120.5(5) . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.3(5) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 C68 120.7(5) . . ?
C63 C62 C61 117.6(5) . . ?
C63 C62 C68 121.7(5) . . ?
C62 C63 H63 118.8 . . ?
C62 C63 C64 122.4(5) . . ?
C64 C63 H63 118.8 . . ?
C59 C64 C71 121.7(4) . . ?
C63 C64 C59 119.2(4) . . ?
C63 C64 C71 119.1(4) . . ?
C60 C65 H65 108.0 . . ?
C60 C65 C66 109.4(5) . . ?
C60 C65 C67 112.8(5) . . ?
C66 C65 H65 108.0 . . ?
C67 C65 H65 108.0 . . ?
C67 C65 C66 110.5(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 H68 107.2 . . ?
C62 C68 C70 110.6(4) . . ?
C69 C68 C62 112.0(5) . . ?
C69 C68 H68 107.2 . . ?
C69 C68 C70 112.4(5) . . ?
C70 C68 H68 107.2 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C64 C71 H71 107.9 . . ?
C64 C71 C73 111.2(5) . . ?
C72 C71 C64 111.8(4) . . ?
C72 C71 H71 107.9 . . ?
C72 C71 C73 110.1(5) . . ?
C73 C71 H71 107.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C74 H74A 104.5 2_756 . ?
C74 C74 H74B 104.5 2_756 . ?
H74A C74 H74B 105.7 . . ?
C75A C74 H74A 104.5 . . ?
C75A C74 H74B 104.5 . . ?
C74A C74A H74C 99.0 2_756 . ?
C74A C74A H74D 99.0 2_756 . ?
H74C C74A H74D 103.9 . . ?
C75 C74A C74A 151(3) . 2_756 ?
C75 C74A H74C 99.0 . . ?
C75 C74A H74D 99.0 . . ?
C74A C75 H75A 101.6 . . ?
C74A C75 H75B 101.6 . . ?
C74A C75 C76 141(2) . . ?
H75A C75 H75B 104.6 . . ?
C76 C75 H75A 101.6 . . ?
C76 C75 H75B 101.6 . . ?
C74 C75A H75C 107.1 . . ?
C74 C75A H75D 107.1 . . ?
H75C C75A H75D 106.8 . . ?
C76 C75A C74 120.9(19) . . ?
C76 C75A H75C 107.1 . . ?
C76 C75A H75D 107.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
C75A C76 H76D 109.5 . . ?
C75A C76 H76E 109.5 . . ?
C75A C76 H76F 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H76D C76 H76E 109.5 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C82 C77 H77A 109.5 . . ?
C82 C77 H77B 109.5 . . ?
C82 C77 H77C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C82 C78 H78A 109.5 . . ?
C82 C78 H78B 109.5 . . ?
C82 C78 H78C 109.5 . . ?
C45 C79 H79 106.6 . . ?
C80 C79 C45 110.1(11) . . ?
C80 C79 H79 106.6 . . ?
C81 C79 C45 121.2(14) . . ?
C81 C79 H79 106.6 . . ?
C81 C79 C80 104.9(15) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C8A C82 C77 106.8(17) . . ?
C8A C82 H82 108.8 . . ?
C77 C82 H82 108.8 . . ?
C78 C82 C8A 112.7(15) . . ?
C78 C82 C77 110.8(15) . . ?
C78 C82 H82 108.8 . . ?
C17 C83 H83A 109.5 . . ?
C17 C83 H83B 109.5 . . ?
C17 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

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
La1 S1 C2 C3 -1.2(5) . . . . ?
La1 S1 C2 C7 -174.0(3) . . . . ?
La1 S2 C38 C39 5.0(7) . . . . ?
La1 S2 C38 C43 -170.0(4) . . . . ?
La1 C8 C9 C10 58.7(12) . . . . ?
La1 C8 C9 C14 -120.5(11) . . . . ?
La1 C8 C13 C12 -65.3(4) . . . . ?
La1 C8 C13 C20 129.7(7) . . . . ?
La1 C11 C12 C13 65.3(4) . . . . ?
La1 C11 C17 C18 -116.0(19) . . . . ?
La1 C11 C17 C19 114.9(16) . . . . ?
La1 C12 C13 C8 66.1(4) . . . . ?
La1 C12 C13 C20 -129.7(7) . . . . ?
La1 C13 C20 C21 178.7(9) . . . . ?
La1 C13 C20 C22 -60.3(17) . . . . ?
La1 C44 C45 C46 66.8(5) . . . . ?
La1 C44 C45 C79 -127.6(8) . . . . ?
La1 C44 C49 C48 -67.6(4) . . . . ?
La1 C44 C49 C56 115.0(5) . . . . ?
La1 C45 C46 C47 70.7(5) . . . . ?
La1 C45 C79 C80 -23.5(17) . . . . ?
La1 C45 C79 C81 99.2(16) . . . . ?
La1 C46 C47 C48 64.1(4) . . . . ?
La1 C46 C47 C53 -117.9(4) . . . . ?
La1 C49 C56 C57 173.9(4) . . . . ?
La1 C49 C56 C58 -61.4(7) . . . . ?
La1A S1A C2 C3 17.8(5) . . . . ?
La1A S1A C2 C7 -172.9(3) . . . . ?
La1A S2A C38 C39 9.1(8) . . . . ?
La1A S2A C38 C43 -175.0(4) . . . . ?
La1A C8 C8A C9A 65.2(15) . . . . ?
La1A C8 C8A C82 -114.8(18) . . . . ?
La1A C8 C13 C12 -72.6(4) . . . . ?
La1A C8 C13 C19A 103.9(8) . . . . ?
La1A C8A C9A C11 80.3(14) . . . . ?
La1A C8A C82 C77 143.6(14) . . . . ?
La1A C8A C82 C78 22(2) . . . . ?
La1A C9A C11 C12 52.7(8) . . . . ?
La1A C9A C11 C17 -111.4(7) . . . . ?
La1A C12 C13 C8 72.6(4) . . . . ?
La1A C12 C13 C19A -104.0(8) . . . . ?
La1A C13 C19A C20A -176.3(12) . . . . ?
La1A C13 C19A C21A -55.9(17) . . . . ?
La1A C44 C45 C46 63.3(5) . . . . ?
La1A C44 C45 C50 -104.3(9) . . . . ?
La1A C44 C49 C48 -71.8(4) . . . . ?
La1A C44 C49 C56 110.8(5) . . . . ?
La1A C48 C49 C44 73.2(4) . . . . ?
La1A C48 C49 C56 -109.5(5) . . . . ?
La1A C49 C56 C57 177.5(4) . . . . ?
La1A C49 C56 C58 -57.8(7) . . . . ?
S1 C2 C3 C4 -176.2(4) . . . . ?
S1 C2 C3 C8 1.1(6) . . . . ?
S1 C2 C7 C6 176.0(4) . . . . ?
S1 C2 C7 C23 -0.7(6) . . . . ?
S1A C2 C3 C4 165.5(4) . . . . ?
S1A C2 C3 C8 -17.2(6) . . . . ?
S1A C2 C7 C6 -166.7(4) . . . . ?
S1A C2 C7 C23 16.6(6) . . . . ?
S2 C38 C39 C40 -178.0(6) . . . . ?
S2 C38 C39 C44 1.8(8) . . . . ?
S2 C38 C43 C42 178.3(5) . . . . ?
S2 C38 C43 C59 1.9(7) . . . . ?
S2A C38 C39 C40 172.9(7) . . . . ?
S2A C38 C39 C44 -7.3(8) . . . . ?
S2A C38 C43 C42 -172.8(6) . . . . ?
S2A C38 C43 C59 10.8(8) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C2 C3 C8 La1 -0.6(5) . . . . ?
C2 C3 C8 La1A 7.0(5) . . . . ?
C2 C3 C8 C8A -77.5(10) . . . . ?
C2 C3 C8 C9 -99.5(8) . . . . ?
C2 C3 C8 C13 91.5(5) . . . . ?
C2 C7 C23 C24 -95.9(5) . . . . ?
C2 C7 C23 C28 84.2(5) . . . . ?
C3 C2 C7 C6 3.3(6) . . . . ?
C3 C2 C7 C23 -173.5(4) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C3 C8 C8A La1A 111.6(6) . . . . ?
C3 C8 C8A C9A 176.8(12) . . . . ?
C3 C8 C8A C82 -3(2) . . . . ?
C3 C8 C9 C10 179.3(10) . . . . ?
C3 C8 C9 C14 0.0(14) . . . . ?
C3 C8 C13 La1 -117.5(4) . . . . ?
C3 C8 C13 La1A -110.2(4) . . . . ?
C3 C8 C13 C12 177.2(4) . . . . ?
C3 C8 C13 C19A -6.3(9) . . . . ?
C3 C8 C13 C20 12.2(9) . . . . ?
C4 C3 C8 La1 176.8(3) . . . . ?
C4 C3 C8 La1A -175.6(3) . . . . ?
C4 C3 C8 C8A 99.9(10) . . . . ?
C4 C3 C8 C9 77.8(9) . . . . ?
C4 C3 C8 C13 -91.1(6) . . . . ?
C4 C5 C6 C7 -1.1(8) . . . . ?
C5 C6 C7 C2 -1.1(7) . . . . ?
C5 C6 C7 C23 175.7(5) . . . . ?
C6 C7 C23 C24 87.4(6) . . . . ?
C6 C7 C23 C28 -92.4(6) . . . . ?
C7 C2 C3 C4 -3.3(7) . . . . ?
C7 C2 C3 C8 174.0(4) . . . . ?
C7 C23 C24 C25 179.0(4) . . . . ?
C7 C23 C24 C29 -0.3(7) . . . . ?
C7 C23 C28 C27 -180.0(4) . . . . ?
C7 C23 C28 C35 2.7(7) . . . . ?
C8 C3 C4 C5 -176.2(5) . . . . ?
C8 C8A C9A La1A -68.9(14) . . . . ?
C8 C8A C9A C11 11(2) . . . . ?
C8 C8A C82 C77 -121.5(17) . . . . ?
C8 C8A C82 C78 116.7(18) . . . . ?
C8 C9 C10 C11 4.8(19) . . . . ?
C8 C9 C14 C15 -133.0(10) . . . . ?
C8 C9 C14 C16 97.6(14) . . . . ?
C8 C13 C19A C20A 94.8(15) . . . . ?
C8 C13 C19A C21A -144.7(14) . . . . ?
C8 C13 C20 C21 82.2(14) . . . . ?
C8 C13 C20 C22 -156.8(10) . . . . ?
C8A C8 C13 La1A 58.2(10) . . . . ?
C8A C8 C13 C12 -14.3(11) . . . . ?
C8A C8 C13 C19A 162.2(12) . . . . ?
C8A C9A C11 C12 -22(2) . . . . ?
C8A C9A C11 C17 173.5(14) . . . . ?
C9 C8 C13 La1 73.1(7) . . . . ?
C9 C8 C13 C12 7.8(9) . . . . ?
C9 C8 C13 C20 -157.2(10) . . . . ?
C9 C10 C11 La1 -66.4(11) . . . . ?
C9 C10 C11 C12 5.2(14) . . . . ?
C9 C10 C11 C17 176.9(10) . . . . ?
C9A C8A C82 C77 59(2) . . . . ?
C9A C8A C82 C78 -63(2) . . . . ?
C9A C11 C12 La1A -49.9(9) . . . . ?
C9A C11 C12 C13 15.2(11) . . . . ?
C9A C11 C17 C18A -29(3) . . . . ?
C9A C11 C17 C83 -157(2) . . . . ?
C10 C9 C14 C15 47.7(16) . . . . ?
C10 C9 C14 C16 -81.7(15) . . . . ?
C10 C11 C12 La1 -74.0(7) . . . . ?
C10 C11 C12 C13 -8.6(9) . . . . ?
C10 C11 C17 C18 -19(2) . . . . ?
C10 C11 C17 C19 -148.4(17) . . . . ?
C11 C12 C13 La1 -64.2(4) . . . . ?
C11 C12 C13 La1A -70.7(4) . . . . ?
C11 C12 C13 C8 1.9(7) . . . . ?
C11 C12 C13 C19A -174.7(8) . . . . ?
C11 C12 C13 C20 166.1(7) . . . . ?
C12 C11 C17 C18 152.2(19) . . . . ?
C12 C11 C17 C18A 168(3) . . . . ?
C12 C11 C17 C19 23.0(17) . . . . ?
C12 C11 C17 C83 40(2) . . . . ?
C12 C13 C19A C20A -88.6(14) . . . . ?
C12 C13 C19A C21A 31.8(18) . . . . ?
C12 C13 C20 C21 -82.3(14) . . . . ?
C12 C13 C20 C22 38.7(15) . . . . ?
C13 C8 C8A La1A -57.5(7) . . . . ?
C13 C8 C8A C9A 7.8(19) . . . . ?
C13 C8 C8A C82 -172.2(14) . . . . ?
C13 C8 C9 C10 -11.3(16) . . . . ?
C13 C8 C9 C14 169.5(9) . . . . ?
C14 C9 C10 C11 -176.0(10) . . . . ?
C17 C11 C12 La1 114.4(5) . . . . ?
C17 C11 C12 La1A 114.7(5) . . . . ?
C17 C11 C12 C13 179.7(5) . . . . ?
C23 C24 C25 C26 0.7(8) . . . . ?
C23 C24 C29 C30 -113.1(6) . . . . ?
C23 C24 C29 C31 121.8(5) . . . . ?
C23 C28 C35 C36 95.6(6) . . . . ?
C23 C28 C35 C37 -141.5(5) . . . . ?
C24 C23 C28 C27 0.2(7) . . . . ?
C24 C23 C28 C35 -177.2(4) . . . . ?
C24 C25 C26 C27 1.0(9) . . . . ?
C24 C25 C26 C32 -177.6(6) . . . . ?
C25 C24 C29 C30 67.7(7) . . . . ?
C25 C24 C29 C31 -57.4(7) . . . . ?
C25 C26 C27 C28 -2.0(9) . . . . ?
C25 C26 C32 C33 -65.2(8) . . . . ?
C25 C26 C32 C34 59.7(9) . . . . ?
C26 C27 C28 C23 1.5(8) . . . . ?
C26 C27 C28 C35 178.8(5) . . . . ?
C27 C26 C32 C33 116.2(7) . . . . ?
C27 C26 C32 C34 -118.8(7) . . . . ?
C27 C28 C35 C36 -81.8(6) . . . . ?
C27 C28 C35 C37 41.1(7) . . . . ?
C28 C23 C24 C25 -1.2(7) . . . . ?
C28 C23 C24 C29 179.6(4) . . . . ?
C29 C24 C25 C26 179.9(5) . . . . ?
C32 C26 C27 C28 176.5(5) . . . . ?
C38 C39 C40 C41 0.1(10) . . . . ?
C38 C39 C44 La1 -7.3(6) . . . . ?
C38 C39 C44 La1A 1.9(6) . . . . ?
C38 C39 C44 C45 -97.9(6) . . . . ?
C38 C39 C44 C49 85.8(6) . . . . ?
C38 C43 C59 C60 -87.4(6) . . . . ?
C38 C43 C59 C64 92.1(6) . . . . ?
C39 C38 C43 C42 3.2(8) . . . . ?
C39 C38 C43 C59 -173.2(5) . . . . ?
C39 C40 C41 C42 2.5(11) . . . . ?
C39 C44 C45 La1 115.5(4) . . . . ?
C39 C44 C45 C46 -177.7(5) . . . . ?
C39 C44 C45 C50 14.7(11) . . . . ?
C39 C44 C45 C79 -12.1(10) . . . . ?
C39 C44 C49 La1 -116.4(4) . . . . ?
C39 C44 C49 La1A -112.2(4) . . . . ?
C39 C44 C49 C48 176.0(4) . . . . ?
C39 C44 C49 C56 -1.4(7) . . . . ?
C40 C39 C44 La1 172.5(4) . . . . ?
C40 C39 C44 La1A -178.3(4) . . . . ?
C40 C39 C44 C45 81.9(7) . . . . ?
C40 C39 C44 C49 -94.4(7) . . . . ?
C40 C41 C42 C43 -2.2(11) . . . . ?
C41 C42 C43 C38 -0.7(9) . . . . ?
C41 C42 C43 C59 175.7(6) . . . . ?
C42 C43 C59 C60 96.3(6) . . . . ?
C42 C43 C59 C64 -84.3(6) . . . . ?
C43 C38 C39 C40 -3.0(8) . . . . ?
C43 C38 C39 C44 176.8(5) . . . . ?
C43 C59 C60 C61 176.5(4) . . . . ?
C43 C59 C60 C65 -4.1(7) . . . . ?
C43 C59 C64 C63 -176.2(4) . . . . ?
C43 C59 C64 C71 1.8(7) . . . . ?
C44 C39 C40 C41 -179.7(6) . . . . ?
C44 C45 C46 La1 -66.9(5) . . . . ?
C44 C45 C46 C47 3.8(9) . . . . ?
C44 C45 C50 C51 -105.1(10) . . . . ?
C44 C45 C50 C52 104.8(15) . . . . ?
C44 C45 C79 C80 74.3(14) . . . . ?
C44 C45 C79 C81 -163.0(15) . . . . ?
C44 C49 C56 C57 84.7(6) . . . . ?
C44 C49 C56 C58 -150.7(6) . . . . ?
C45 C44 C49 La1 67.3(4) . . . . ?
C45 C44 C49 La1A 71.5(4) . . . . ?
C45 C44 C49 C48 -0.4(7) . . . . ?
C45 C44 C49 C56 -177.7(5) . . . . ?
C45 C46 C47 C48 -4.2(8) . . . . ?
C45 C46 C47 C53 173.8(5) . . . . ?
C46 C45 C50 C51 87.1(11) . . . . ?
C46 C45 C50 C52 -62.9(17) . . . . ?
C46 C45 C79 C80 -120.4(11) . . . . ?
C46 C45 C79 C81 2(2) . . . . ?
C46 C47 C48 La1A -64.9(4) . . . . ?
C46 C47 C48 C49 2.3(7) . . . . ?
C46 C47 C53 C54 -111.0(7) . . . . ?
C46 C47 C53 C54A -162.7(16) . . . . ?
C46 C47 C53 C55 10.1(7) . . . . ?
C47 C48 C49 La1 -66.0(4) . . . . ?
C47 C48 C49 La1A -73.3(4) . . . . ?
C47 C48 C49 C44 -0.1(7) . . . . ?
C47 C48 C49 C56 177.2(5) . . . . ?
C48 C47 C53 C54 66.9(7) . . . . ?
C48 C47 C53 C54A 15.3(16) . . . . ?
C48 C47 C53 C55 -172.0(5) . . . . ?
C48 C49 C56 C57 -92.6(6) . . . . ?
C48 C49 C56 C58 32.0(8) . . . . ?
C49 C44 C45 La1 -68.1(4) . . . . ?
C49 C44 C45 C46 -1.4(8) . . . . ?
C49 C44 C45 C50 -168.9(9) . . . . ?
C49 C44 C45 C79 164.3(8) . . . . ?
C50 C45 C46 C47 172.4(8) . . . . ?
C53 C47 C48 La1A 117.0(4) . . . . ?
C53 C47 C48 C49 -175.7(4) . . . . ?
C59 C60 C61 C62 0.6(7) . . . . ?
C59 C60 C65 C66 -94.5(6) . . . . ?
C59 C60 C65 C67 142.0(5) . . . . ?
C59 C64 C71 C72 120.0(5) . . . . ?
C59 C64 C71 C73 -116.4(6) . . . . ?
C60 C59 C64 C63 3.3(7) . . . . ?
C60 C59 C64 C71 -178.7(4) . . . . ?
C60 C61 C62 C63 1.4(8) . . . . ?
C60 C61 C62 C68 -178.3(5) . . . . ?
C61 C60 C65 C66 84.9(7) . . . . ?
C61 C60 C65 C67 -38.6(7) . . . . ?
C61 C62 C63 C64 -1.2(8) . . . . ?
C61 C62 C68 C69 -68.4(7) . . . . ?
C61 C62 C68 C70 57.7(7) . . . . ?
C62 C63 C64 C59 -1.2(7) . . . . ?
C62 C63 C64 C71 -179.2(5) . . . . ?
C63 C62 C68 C69 111.9(6) . . . . ?
C63 C62 C68 C70 -121.9(6) . . . . ?
C63 C64 C71 C72 -61.9(6) . . . . ?
C63 C64 C71 C73 61.6(6) . . . . ?
C64 C59 C60 C61 -3.0(7) . . . . ?
C64 C59 C60 C65 176.4(5) . . . . ?
C65 C60 C61 C62 -178.8(5) . . . . ?
C68 C62 C63 C64 178.5(5) . . . . ?
C74 C74 C75A C76 154.1(17) 2_756 . . . ?
C74A C74A C75 C76 -106(10) 2_756 . . . ?
C79 C45 C46 La1 127.4(8) . . . . ?
C79 C45 C46 C47 -162.0(9) . . . . ?
C82 C8A C9A La1A 111.1(17) . . . . ?
C82 C8A C9A C11 -168.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crs302
_database_code_depnum_ccdc_archive 'CCDC 2481280'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;
_audit_creation_date             2025-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72.73 H100.19 La S2, C3 H7'
_chemical_formula_sum            'C75.73 H107.19 La S2'
_chemical_formula_weight         1220.59
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1388(8)
_cell_length_b                   18.2563(6)
_cell_length_c                   36.1180(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.482(2)
_cell_angle_gamma                90
_cell_volume                     13933.9(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      77.24
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.513
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    5.576
_exptl_absorpt_correction_T_max  0.6242
_exptl_absorpt_correction_T_min  0.4628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1273 before and 0.0924 after correction.
The Ratio of minimum to maximum transmission is 0.7414.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5205
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            144834
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.671
_diffrn_reflns_theta_min         2.447
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker IuS DIAMOND II'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14518
_reflns_number_total             14796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX6 2024.9-1, 2024'
_computing_cell_refinement       'Bruker SAINT 8.40b, 2013'
_computing_data_reduction        'Bruker SAINT 8.40b, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/7 (XT)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         14796
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+66.2742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim C12A \\sim C13 \\sim C13A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C74 \\sim C75 \\sim C75A \\sim C76 \\sim C76A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
3. Others
 Fixed Sof: La1(0.73) La1A(0.27) S1(0.73) S1A(0.27) S2(0.73) S2A(0.27)
 C1(0.73) H1A(0.73) H1B(0.73) H1C(0.73) C12(0.73) H12(0.73) C12A(0.27)
 H12A(0.27) C13(0.73) C13A(0.27) C20(0.73) H20(0.73) C20A(0.27) H20A(0.27)
 C21(0.73) H21A(0.73) H21B(0.73) H21C(0.73) C21A(0.27) H21D(0.27) H21E(0.27)
 H21F(0.27) C22(0.73) H22A(0.73) H22B(0.73) H22C(0.73) C22A(0.27) H22D(0.27)
 H22E(0.27) H22F(0.27) H56(0.55) H56A(0.45) C57(0.55) H57D(0.55) H57E(0.55)
 H57F(0.55) C57A(0.45) H57A(0.45) H57B(0.45) H57C(0.45) H74A(0.45) H74B(0.45)
 H74C(0.45) H74D(0.55) H74E(0.55) H74F(0.55) C75(0.45) H75C(0.45) H75D(0.45)
 C75A(0.55) H75A(0.55) H75B(0.55) C76(0.55) H76A(0.55) H76B(0.55) C76A(0.45)
 H76C(0.45) H76D(0.45)
4.a Ternary CH refined with riding coordinates:
 C12A(H12A), C14(H14), C17(H17), C20(H20), C20A(H20A), C29(H29), C32(H32),
 C35(H35), C50(H50), C53(H53), C56(H56), C56(H56A), C65(H65), C68(H68), C71(H71)
4.b Secondary CH2 refined with riding coordinates:
 C75(H75C,H75D), C75A(H75A,H75B), C76(H76A,H76B), C76A(H76C,H76D)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C25(H25), C27(H27), C40(H40),
 C41(H41), C42(H42), C46(H46), C48(H48), C61(H61), C63(H63)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F),
 C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C57(H57D,H57E,H57F), C57A(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C74(H74D,H74E,H74F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.39513(3) 0.55722(4) 0.34656(2) 0.02162(9) Uani 0.73 1 d . . P A 1
La1A La 0.38966(14) 0.55324(16) 0.35722(6) 0.0593(8) Uani 0.27 1 d . . P A 2
S1 S 0.39788(11) 0.41412(15) 0.37825(6) 0.0271(4) Uani 0.73 1 d . . P A 1
S1A S 0.3862(4) 0.4138(5) 0.3902(2) 0.0504(19) Uani 0.27 1 d . . P A 2
S2 S 0.36653(17) 0.6994(3) 0.37428(11) 0.0263(5) Uani 0.73 1 d . . P A 1
S2A S 0.3639(7) 0.6980(9) 0.3813(4) 0.067(4) Uani 0.27 1 d . . P A 2
C1 C 0.4213(3) 0.5646(3) 0.27908(14) 0.0384(11) Uani 0.73 1 d . . P . .
H1A H 0.385569 0.586160 0.265129 0.058 Uiso 0.73 1 calc R U P A 1
H1B H 0.429689 0.515324 0.269654 0.058 Uiso 0.73 1 calc R U P A 1
H1C H 0.458944 0.595274 0.276190 0.058 Uiso 0.73 1 calc R U P A 1
C2 C 0.46625(16) 0.38337(18) 0.40170(9) 0.0284(7) Uani 1 1 d . . . . .
C3 C 0.51926(16) 0.42847(18) 0.40525(9) 0.0277(7) Uani 1 1 d . . . . .
C4 C 0.57390(17) 0.4036(2) 0.42342(10) 0.0344(7) Uani 1 1 d . . . . .
H4 H 0.609533 0.435039 0.426199 0.041 Uiso 1 1 calc R U . . .
C5 C 0.57644(18) 0.3330(2) 0.43748(11) 0.0381(8) Uani 1 1 d . . . . .
H5 H 0.613653 0.316130 0.450097 0.046 Uiso 1 1 calc R U . . .
C6 C 0.52462(17) 0.2870(2) 0.43311(10) 0.0344(7) Uani 1 1 d . . . . .
H6 H 0.526941 0.238539 0.442572 0.041 Uiso 1 1 calc R U . . .
C7 C 0.46927(16) 0.31052(19) 0.41516(9) 0.0297(7) Uani 1 1 d . . . . .
C8 C 0.51804(16) 0.50324(18) 0.38798(9) 0.0289(7) Uani 1 1 d . . . . .
C9 C 0.49880(16) 0.56587(19) 0.40794(10) 0.0307(7) Uani 1 1 d . . . . .
C10 C 0.50047(17) 0.63437(19) 0.39090(11) 0.0351(8) Uani 1 1 d . . . . .
H10 H 0.488528 0.676238 0.404690 0.042 Uiso 1 1 calc R U . A 1
C11 C 0.51903(17) 0.6439(2) 0.35436(11) 0.0378(8) Uani 1 1 d . . . . .
C12 C 0.5419(2) 0.5835(3) 0.33578(17) 0.0296(10) Uani 0.73 1 d . U P A 1
H12 H 0.556547 0.589409 0.311319 0.035 Uiso 0.73 1 calc R U P A 1
C12A C 0.5191(7) 0.5757(11) 0.3327(6) 0.0324(18) Uani 0.27 1 d . U P A 2
H12A H 0.526616 0.578698 0.305545 0.039 Uiso 0.27 1 calc R U P A 2
C13 C 0.5440(2) 0.5139(4) 0.3521(2) 0.0273(11) Uani 0.73 1 d . U P A 1
C13A C 0.5240(8) 0.5071(12) 0.3501(6) 0.0301(18) Uani 0.27 1 d . U P A 2
C14 C 0.4821(2) 0.5587(2) 0.44845(11) 0.0480(10) Uani 1 1 d . . . . .
H14 H 0.465993 0.507941 0.452597 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5431(3) 0.5688(3) 0.47196(14) 0.0781(19) Uani 1 1 d . . . . .
H15A H 0.562480 0.615934 0.465974 0.117 Uiso 1 1 calc R U . . .
H15B H 0.572680 0.529079 0.466619 0.117 Uiso 1 1 calc R U . . .
H15C H 0.532971 0.567780 0.498280 0.117 Uiso 1 1 calc R U . . .
C16 C 0.4323(3) 0.6124(3) 0.46083(15) 0.0811(19) Uani 1 1 d . . . . .
H16A H 0.419945 0.600244 0.486066 0.122 Uiso 1 1 calc R U . . .
H16B H 0.395215 0.609389 0.444068 0.122 Uiso 1 1 calc R U . . .
H16C H 0.449588 0.662156 0.460378 0.122 Uiso 1 1 calc R U . . .
C17 C 0.5193(2) 0.7196(2) 0.33622(14) 0.0504(11) Uani 1 1 d . . . . .
H17 H 0.475287 0.729194 0.326551 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5352(4) 0.7794(3) 0.36361(19) 0.085(2) Uani 1 1 d . . . . .
H18A H 0.576092 0.768767 0.375875 0.128 Uiso 1 1 calc R U . . .
H18B H 0.502307 0.781972 0.382178 0.128 Uiso 1 1 calc R U . . .
H18C H 0.537673 0.826398 0.350607 0.128 Uiso 1 1 calc R U . . .
C19 C 0.5622(3) 0.7247(3) 0.30395(17) 0.0793(18) Uani 1 1 d . . . . .
H19A H 0.562187 0.775004 0.294518 0.119 Uiso 1 1 calc R U . . .
H19B H 0.547178 0.691373 0.284332 0.119 Uiso 1 1 calc R U . . .
H19C H 0.605247 0.710921 0.311882 0.119 Uiso 1 1 calc R U . . .
C20 C 0.5733(3) 0.4500(3) 0.33241(14) 0.0311(10) Uani 0.73 1 d . . P A 1
H20 H 0.580640 0.410662 0.351331 0.037 Uiso 0.73 1 calc R U P A 1
C20A C 0.5338(13) 0.4340(14) 0.3233(6) 0.063(5) Uani 0.27 1 d . . P A 2
H20A H 0.539468 0.389080 0.338845 0.075 Uiso 0.27 1 calc R U P A 2
C21 C 0.6379(3) 0.4707(4) 0.31784(18) 0.0473(14) Uani 0.73 1 d . . P A 1
H21A H 0.632503 0.506231 0.297662 0.071 Uiso 0.73 1 calc R U P A 1
H21B H 0.658981 0.426796 0.308605 0.071 Uiso 0.73 1 calc R U P A 1
H21C H 0.663762 0.492474 0.337889 0.071 Uiso 0.73 1 calc R U P A 1
C21A C 0.5964(15) 0.4541(18) 0.3048(10) 0.114(11) Uani 0.27 1 d . . P A 2
H21D H 0.588402 0.491521 0.285820 0.171 Uiso 0.27 1 calc R U P A 2
H21E H 0.614302 0.410374 0.293372 0.171 Uiso 0.27 1 calc R U P A 2
H21F H 0.626433 0.473279 0.323586 0.171 Uiso 0.27 1 calc R U P A 2
C22 C 0.5322(3) 0.4167(3) 0.3015(2) 0.0435(13) Uani 0.73 1 d . . P A 1
H22A H 0.492369 0.399465 0.311653 0.065 Uiso 0.73 1 calc R U P A 1
H22B H 0.554581 0.375448 0.290436 0.065 Uiso 0.73 1 calc R U P A 1
H22C H 0.523324 0.453913 0.282494 0.065 Uiso 0.73 1 calc R U P A 1
C22A C 0.4768(12) 0.4256(14) 0.2973(7) 0.081(6) Uani 0.27 1 d . . P A 2
H22D H 0.438542 0.419978 0.311739 0.121 Uiso 0.27 1 calc R U P A 2
H22E H 0.482342 0.382128 0.281734 0.121 Uiso 0.27 1 calc R U P A 2
H22F H 0.472781 0.469086 0.281504 0.121 Uiso 0.27 1 calc R U P A 2
C23 C 0.41494(16) 0.25900(18) 0.40906(10) 0.0312(7) Uani 1 1 d . . . . .
C24 C 0.40739(18) 0.22147(19) 0.37513(10) 0.0356(8) Uani 1 1 d . . . . .
C25 C 0.35519(19) 0.1742(2) 0.36965(12) 0.0422(9) Uani 1 1 d . . . . .
H25 H 0.350540 0.148538 0.346875 0.051 Uiso 1 1 calc R U . . .
C26 C 0.31116(18) 0.1645(2) 0.39619(12) 0.0415(9) Uani 1 1 d . . . . .
C27 C 0.31968(19) 0.2004(2) 0.42988(12) 0.0419(9) Uani 1 1 d . . . . .
H27 H 0.289760 0.192732 0.448668 0.050 Uiso 1 1 calc R U . . .
C28 C 0.37064(17) 0.2475(2) 0.43711(11) 0.0357(8) Uani 1 1 d . . . . .
C29 C 0.45648(19) 0.2290(2) 0.34548(11) 0.0394(8) Uani 1 1 d . . . . .
H29 H 0.479682 0.276035 0.350049 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5040(2) 0.1673(3) 0.34924(14) 0.0571(12) Uani 1 1 d . . . . .
H30A H 0.524762 0.169324 0.373793 0.086 Uiso 1 1 calc R U . . .
H30B H 0.535802 0.172240 0.330150 0.086 Uiso 1 1 calc R U . . .
H30C H 0.482128 0.120206 0.346228 0.086 Uiso 1 1 calc R U . . .
C31 C 0.4290(2) 0.2314(3) 0.30617(12) 0.0570(12) Uani 1 1 d . . . . .
H31A H 0.408910 0.184381 0.300192 0.085 Uiso 1 1 calc R U . . .
H31B H 0.462947 0.240873 0.288831 0.085 Uiso 1 1 calc R U . . .
H31C H 0.397409 0.270633 0.304168 0.085 Uiso 1 1 calc R U . . .
C32 C 0.2544(2) 0.1146(3) 0.38872(14) 0.0510(11) Uani 1 1 d . . . . .
H32 H 0.257440 0.095858 0.362810 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2551(2) 0.0489(2) 0.41436(17) 0.0609(13) Uani 1 1 d . . . . .
H33A H 0.253140 0.065588 0.440089 0.091 Uiso 1 1 calc R U . . .
H33B H 0.294159 0.020949 0.411076 0.091 Uiso 1 1 calc R U . . .
H33C H 0.218522 0.017647 0.408488 0.091 Uiso 1 1 calc R U . . .
C34 C 0.1923(2) 0.1560(3) 0.39116(18) 0.0668(14) Uani 1 1 d . . . . .
H34A H 0.157080 0.122890 0.384970 0.100 Uiso 1 1 calc R U . . .
H34B H 0.192058 0.197052 0.373701 0.100 Uiso 1 1 calc R U . . .
H34C H 0.187714 0.174614 0.416392 0.100 Uiso 1 1 calc R U . . .
C35 C 0.37695(19) 0.2855(2) 0.47429(11) 0.0397(8) Uani 1 1 d . . . . .
H35 H 0.414448 0.318756 0.473347 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3896(3) 0.2308(3) 0.50546(14) 0.0672(15) Uani 1 1 d . . . . .
H36A H 0.354705 0.195505 0.506181 0.101 Uiso 1 1 calc R U . . .
H36B H 0.392860 0.256938 0.529134 0.101 Uiso 1 1 calc R U . . .
H36C H 0.429260 0.204830 0.501120 0.101 Uiso 1 1 calc R U . . .
C37 C 0.3197(2) 0.3325(3) 0.48202(14) 0.0579(12) Uani 1 1 d . . . . .
H37A H 0.313478 0.368171 0.461993 0.087 Uiso 1 1 calc R U . . .
H37B H 0.326480 0.358359 0.505558 0.087 Uiso 1 1 calc R U . . .
H37C H 0.282127 0.301272 0.483503 0.087 Uiso 1 1 calc R U . . .
C38 C 0.28880(17) 0.73146(19) 0.36787(10) 0.0317(7) Uani 1 1 d . . . . .
C39 C 0.24108(17) 0.68614(19) 0.35302(11) 0.0364(8) Uani 1 1 d . . . . .
C40 C 0.17986(19) 0.7126(2) 0.34819(14) 0.0501(11) Uani 1 1 d . . . . .
H40 H 0.147821 0.681437 0.338086 0.060 Uiso 1 1 calc R U . . .
C41 C 0.1650(2) 0.7833(2) 0.35785(16) 0.0561(12) Uani 1 1 d . . . . .
H41 H 0.122737 0.800521 0.354967 0.067 Uiso 1 1 calc R U . . .
C42 C 0.21213(19) 0.8291(2) 0.37181(13) 0.0453(10) Uani 1 1 d . . . . .
H42 H 0.201857 0.878124 0.378154 0.054 Uiso 1 1 calc R U . . .
C43 C 0.27423(17) 0.80482(19) 0.37674(10) 0.0330(7) Uani 1 1 d . . . . .
C44 C 0.25573(16) 0.60895(19) 0.34191(11) 0.0327(7) Uani 1 1 d . . . . .
C45 C 0.25465(16) 0.55240(19) 0.36849(10) 0.0327(7) Uani 1 1 d . . . . .
C46 C 0.26461(16) 0.48018(19) 0.35721(10) 0.0311(7) Uani 1 1 d . . . . .
H46 H 0.263967 0.442274 0.375220 0.037 Uiso 1 1 calc R U . A 1
C47 C 0.27545(16) 0.46182(18) 0.32046(10) 0.0304(7) Uani 1 1 d . . . . .
C48 C 0.2773(2) 0.5193(2) 0.29490(11) 0.0408(9) Uani 1 1 d . . . . .
H48 H 0.286376 0.508268 0.269884 0.049 Uiso 1 1 calc R U . . .
C49 C 0.2665(2) 0.5926(2) 0.30455(12) 0.0419(9) Uani 1 1 d . . . . .
C50 C 0.2394(2) 0.5694(2) 0.40883(12) 0.0478(10) Uani 1 1 d . . . . .
H50 H 0.256126 0.619352 0.414766 0.057 Uiso 1 1 calc R U . . .
C51 C 0.1675(3) 0.5710(3) 0.41294(18) 0.0766(17) Uani 1 1 d . . . . .
H51A H 0.149709 0.523245 0.406027 0.115 Uiso 1 1 calc R U . . .
H51B H 0.149234 0.608949 0.396719 0.115 Uiso 1 1 calc R U . . .
H51C H 0.157620 0.581968 0.438717 0.115 Uiso 1 1 calc R U . . .
C52 C 0.2697(3) 0.5159(3) 0.43618(13) 0.0721(16) Uani 1 1 d . . . . .
H52A H 0.266458 0.535324 0.461354 0.108 Uiso 1 1 calc R U . . .
H52B H 0.314319 0.509182 0.430384 0.108 Uiso 1 1 calc R U . . .
H52C H 0.247713 0.468693 0.434449 0.108 Uiso 1 1 calc R U . . .
C53 C 0.28155(18) 0.3819(2) 0.30966(11) 0.0368(8) Uani 1 1 d . . . . .
H53 H 0.312334 0.358509 0.327497 0.044 Uiso 1 1 calc R U . . .
C54 C 0.2177(2) 0.3434(3) 0.31362(16) 0.0614(13) Uani 1 1 d . . . . .
H54A H 0.201551 0.352770 0.338382 0.092 Uiso 1 1 calc R U . . .
H54B H 0.223064 0.290601 0.310119 0.092 Uiso 1 1 calc R U . . .
H54C H 0.187492 0.362332 0.294900 0.092 Uiso 1 1 calc R U . . .
C55 C 0.3058(2) 0.3701(2) 0.27082(12) 0.0492(10) Uani 1 1 d . . . . .
H55A H 0.275522 0.390642 0.252640 0.074 Uiso 1 1 calc R U . . .
H55B H 0.310826 0.317557 0.266286 0.074 Uiso 1 1 calc R U . . .
H55C H 0.346812 0.394613 0.268534 0.074 Uiso 1 1 calc R U . . .
C56 C 0.2625(4) 0.6498(3) 0.27355(17) 0.0823(19) Uani 1 1 d . . . . .
H56 H 0.223429 0.675872 0.281243 0.099 Uiso 0.55 1 calc R U P B 1
H56A H 0.285555 0.620451 0.254770 0.099 Uiso 0.45 1 calc R U P C 2
C57 C 0.2424(6) 0.6298(6) 0.2367(3) 0.068(3) Uani 0.55 1 d . . P D 1
H57D H 0.236983 0.674098 0.221628 0.103 Uiso 0.55 1 calc R U P D 1
H57E H 0.202088 0.603435 0.237553 0.103 Uiso 0.55 1 calc R U P D 1
H57F H 0.274392 0.598203 0.225737 0.103 Uiso 0.55 1 calc R U P D 1
C57A C 0.2008(8) 0.6474(6) 0.2547(4) 0.083(5) Uani 0.45 1 d . . P D 2
H57A H 0.169657 0.672952 0.269644 0.124 Uiso 0.45 1 calc R U P D 2
H57B H 0.187728 0.596325 0.251175 0.124 Uiso 0.45 1 calc R U P D 2
H57C H 0.203360 0.671442 0.230483 0.124 Uiso 0.45 1 calc R U P D 2
C58 C 0.3056(4) 0.7107(3) 0.27452(17) 0.0841(19) Uani 1 1 d . . . . .
H58A H 0.348461 0.693399 0.269733 0.126 Uiso 1 1 calc R U . . .
H58B H 0.304911 0.733951 0.298972 0.126 Uiso 1 1 calc R U . . .
H58C H 0.292660 0.746432 0.255519 0.126 Uiso 1 1 calc R U . . .
C59 C 0.32539(17) 0.85674(18) 0.38930(10) 0.0324(7) Uani 1 1 d . . . . .
C60 C 0.35814(18) 0.89746(19) 0.36276(10) 0.0347(8) Uani 1 1 d . . . . .
C61 C 0.40827(19) 0.9421(2) 0.37452(11) 0.0370(8) Uani 1 1 d . . . . .
H61 H 0.430490 0.969309 0.356591 0.044 Uiso 1 1 calc R U . . .
C62 C 0.42671(19) 0.9481(2) 0.41136(11) 0.0380(8) Uani 1 1 d . . . . .
C63 C 0.39251(19) 0.9089(2) 0.43730(10) 0.0363(8) Uani 1 1 d . . . . .
H63 H 0.403755 0.913579 0.462827 0.044 Uiso 1 1 calc R U . . .
C64 C 0.34244(18) 0.86329(19) 0.42691(10) 0.0353(8) Uani 1 1 d . . . . .
C65 C 0.34042(19) 0.8934(2) 0.32192(11) 0.0389(8) Uani 1 1 d . . . . .
H65 H 0.303952 0.858939 0.318712 0.047 Uiso 1 1 calc R U . . .
C66 C 0.3203(2) 0.9681(2) 0.30686(11) 0.0434(9) Uani 1 1 d . . . . .
H66A H 0.283855 0.985912 0.320507 0.065 Uiso 1 1 calc R U . . .
H66B H 0.308508 0.963612 0.280530 0.065 Uiso 1 1 calc R U . . .
H66C H 0.355419 1.002741 0.309854 0.065 Uiso 1 1 calc R U . . .
C67 C 0.3961(3) 0.8640(3) 0.29926(13) 0.0634(14) Uani 1 1 d . . . . .
H67A H 0.383000 0.860555 0.273083 0.095 Uiso 1 1 calc R U . . .
H67B H 0.408260 0.815318 0.308422 0.095 Uiso 1 1 calc R U . . .
H67C H 0.432204 0.897359 0.301906 0.095 Uiso 1 1 calc R U . . .
C68 C 0.4827(2) 0.9956(2) 0.42335(12) 0.0457(9) Uani 1 1 d . . . . .
H68 H 0.502941 1.013697 0.400368 0.055 Uiso 1 1 calc R U . . .
C69 C 0.4621(3) 1.0620(2) 0.44502(15) 0.0610(13) Uani 1 1 d . . . . .
H69A H 0.438185 1.046118 0.466492 0.091 Uiso 1 1 calc R U . . .
H69B H 0.435213 1.093223 0.429120 0.091 Uiso 1 1 calc R U . . .
H69C H 0.499450 1.089659 0.453491 0.091 Uiso 1 1 calc R U . . .
C70 C 0.5322(2) 0.9504(3) 0.44488(16) 0.0639(14) Uani 1 1 d . . . . .
H70A H 0.569100 0.981159 0.450856 0.096 Uiso 1 1 calc R U . . .
H70B H 0.545293 0.908780 0.429741 0.096 Uiso 1 1 calc R U . . .
H70C H 0.514056 0.932343 0.467834 0.096 Uiso 1 1 calc R U . . .
C71 C 0.3054(2) 0.8237(2) 0.45655(11) 0.0441(9) Uani 1 1 d . . . . .
H71 H 0.283578 0.780884 0.444597 0.053 Uiso 1 1 calc R U . . .
C72 C 0.2545(2) 0.8750(3) 0.47119(14) 0.0562(12) Uani 1 1 d . . . . .
H72A H 0.231201 0.849977 0.490580 0.084 Uiso 1 1 calc R U . . .
H72B H 0.225248 0.888645 0.450879 0.084 Uiso 1 1 calc R U . . .
H72C H 0.274620 0.919153 0.481476 0.084 Uiso 1 1 calc R U . . .
C73 C 0.3471(3) 0.7949(3) 0.48833(13) 0.0583(12) Uani 1 1 d . . . . .
H73A H 0.378617 0.761081 0.478616 0.087 Uiso 1 1 calc R U . . .
H73B H 0.320828 0.769053 0.506094 0.087 Uiso 1 1 calc R U . . .
H73C H 0.368630 0.835972 0.500740 0.087 Uiso 1 1 calc R U . . .
C74 C 0.0945(3) 0.5025(4) 0.3187(2) 0.096(2) Uani 1 1 d . U . . .
H74A H 0.089948 0.449109 0.318443 0.144 Uiso 0.45 1 calc R U P E 1
H74B H 0.067476 0.523312 0.337689 0.144 Uiso 0.45 1 calc R U P E 1
H74C H 0.138690 0.515453 0.324225 0.144 Uiso 0.45 1 calc R U P E 1
H74D H 0.118046 0.547663 0.314009 0.144 Uiso 0.55 1 calc R U P F 2
H74E H 0.122982 0.465972 0.329891 0.144 Uiso 0.55 1 calc R U P F 2
H74F H 0.060061 0.512947 0.335590 0.144 Uiso 0.55 1 calc R U P F 2
C75 C 0.0709(6) 0.4773(8) 0.2875(4) 0.067(3) Uani 0.45 1 d . U P G 2
H75C H 0.051054 0.428971 0.291785 0.080 Uiso 0.45 1 calc R U P G 2
H75D H 0.105244 0.470458 0.269723 0.080 Uiso 0.45 1 calc R U P G 2
C75A C 0.0736(5) 0.5347(7) 0.2790(3) 0.070(3) Uani 0.55 1 d . U P G 1
H75A H 0.070802 0.588781 0.280470 0.084 Uiso 0.55 1 calc R U P G 1
H75B H 0.105912 0.522111 0.260701 0.084 Uiso 0.55 1 calc R U P G 1
C76 C 0.0105(7) 0.5038(8) 0.2666(4) 0.062(4) Uani 0.55 1 d . U P G 1
H76A H 0.010263 0.452050 0.274848 0.075 Uiso 0.55 1 calc R U P G 1
H76B H -0.021690 0.529401 0.281310 0.075 Uiso 0.55 1 calc R U P G 1
C76A C 0.0179(15) 0.5337(14) 0.2699(8) 0.106(8) Uani 0.45 1 d . U P G 2
H76C H -0.016532 0.533938 0.287980 0.128 Uiso 0.45 1 calc R U P G 2
H76D H 0.037932 0.582637 0.271823 0.128 Uiso 0.45 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 S1 2.852(3) . ?
La1 S2 2.852(5) . ?
La1 C1 2.517(5) . ?
La1 C8 3.124(3) . ?
La1 C9 3.081(3) . ?
La1 C10 3.053(3) . ?
La1 C11 3.066(4) . ?
La1 C44 3.095(3) . ?
La1 C45 3.094(3) . ?
La1 C46 3.129(3) . ?
La1A S1A 2.814(10) . ?
La1A S2A 2.840(17) . ?
La1A C8 3.046(4) . ?
La1A C9 2.918(4) . ?
La1A C10 3.002(4) . ?
La1A C12A 2.927(17) . ?
La1A C13A 2.979(18) . ?
La1A C44 3.045(5) . ?
La1A C45 2.893(4) . ?
La1A C46 2.961(4) . ?
S1 C2 1.749(4) . ?
S1A C2 1.818(10) . ?
S2 C38 1.754(5) . ?
S2A C38 1.758(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.394(5) . ?
C2 C7 1.417(5) . ?
C3 C4 1.390(5) . ?
C3 C8 1.501(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C7 C23 1.496(5) . ?
C8 C9 1.417(5) . ?
C8 C13 1.433(8) . ?
C8 C13A 1.38(2) . ?
C9 C10 1.395(5) . ?
C9 C14 1.519(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(6) . ?
C11 C12 1.384(7) . ?
C11 C12A 1.47(2) . ?
C11 C17 1.531(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(8) . ?
C12A H12A 1.0000 . ?
C12A C13A 1.40(2) . ?
C13 C20 1.509(9) . ?
C13A C20A 1.66(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.536(7) . ?
C14 C16 1.514(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.505(8) . ?
C17 C19 1.498(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.523(8) . ?
C20 C22 1.523(8) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.54(4) . ?
C20A C22A 1.52(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C24 1.410(5) . ?
C23 C28 1.413(5) . ?
C24 C25 1.410(5) . ?
C24 C29 1.517(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.365(6) . ?
C26 C27 1.390(6) . ?
C26 C32 1.525(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C28 C35 1.514(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.514(6) . ?
C29 C31 1.521(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.515(7) . ?
C32 C34 1.519(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.523(6) . ?
C35 C37 1.515(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.401(5) . ?
C38 C43 1.413(5) . ?
C39 C40 1.388(5) . ?
C39 C44 1.500(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(5) . ?
C43 C59 1.499(5) . ?
C44 C45 1.411(5) . ?
C44 C49 1.406(6) . ?
C45 C46 1.398(5) . ?
C45 C50 1.532(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(5) . ?
C47 C48 1.399(5) . ?
C47 C53 1.516(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.402(5) . ?
C49 C56 1.532(6) . ?
C50 H50 1.0000 . ?
C50 C51 1.531(7) . ?
C50 C52 1.518(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.533(6) . ?
C53 C55 1.521(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 1.0000 . ?
C56 H56A 1.0000 . ?
C56 C57 1.434(11) . ?
C56 C57A 1.458(15) . ?
C56 C58 1.437(8) . ?
C57 H57D 0.9800 . ?
C57 H57E 0.9800 . ?
C57 H57F 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.409(5) . ?
C59 C64 1.402(5) . ?
C60 C61 1.394(5) . ?
C60 C65 1.514(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(5) . ?
C62 C63 1.395(5) . ?
C62 C68 1.521(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.391(5) . ?
C64 C71 1.525(5) . ?
C65 H65 1.0000 . ?
C65 C66 1.524(5) . ?
C65 C67 1.547(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.514(7) . ?
C68 C70 1.529(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.530(6) . ?
C71 C73 1.523(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
C74 C75 1.304(14) . ?
C74 C75A 1.599(14) . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 C76A 1.64(3) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75A C76 1.507(18) . ?
C76 C76 1.27(3) 2 ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76A C76A 1.61(6) 2 ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?

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
S1 La1 C8 60.71(8) . . ?
S1 La1 C9 75.61(8) . . ?
S1 La1 C10 101.83(9) . . ?
S1 La1 C11 115.28(9) . . ?
S1 La1 C44 108.11(8) . . ?
S1 La1 C45 83.16(8) . . ?
S1 La1 C46 63.12(8) . . ?
S2 La1 S1 134.02(9) . . ?
S2 La1 C8 107.47(10) . . ?
S2 La1 C9 81.61(10) . . ?
S2 La1 C10 63.54(10) . . ?
S2 La1 C11 71.74(11) . . ?
S2 La1 C44 62.05(10) . . ?
S2 La1 C45 73.89(10) . . ?
S2 La1 C46 99.81(10) . . ?
C1 La1 S1 115.79(14) . . ?
C1 La1 S2 110.19(15) . . ?
C1 La1 C8 106.23(14) . . ?
C1 La1 C9 121.58(14) . . ?
C1 La1 C10 107.90(15) . . ?
C1 La1 C11 81.51(15) . . ?
C1 La1 C44 99.45(14) . . ?
C1 La1 C45 119.08(14) . . ?
C1 La1 C46 111.10(15) . . ?
C8 La1 C46 121.62(9) . . ?
C9 La1 C8 26.39(9) . . ?
C9 La1 C44 133.01(10) . . ?
C9 La1 C45 119.13(10) . . ?
C9 La1 C46 123.21(10) . . ?
C10 La1 C8 46.21(9) . . ?
C10 La1 C9 26.28(9) . . ?
C10 La1 C11 26.40(11) . . ?
C10 La1 C44 124.63(10) . . ?
C10 La1 C45 124.79(10) . . ?
C10 La1 C46 140.92(10) . . ?
C11 La1 C8 54.61(9) . . ?
C11 La1 C9 46.96(10) . . ?
C11 La1 C44 131.10(10) . . ?
C11 La1 C45 144.51(10) . . ?
C11 La1 C46 166.96(10) . . ?
C44 La1 C8 154.32(10) . . ?
C44 La1 C46 45.78(9) . . ?
C45 La1 C8 131.32(10) . . ?
C45 La1 C44 26.35(10) . . ?
C45 La1 C46 25.95(9) . . ?
S1A La1A S2A 134.8(4) . . ?
S1A La1A C8 66.8(2) . . ?
S1A La1A C9 80.4(2) . . ?
S1A La1A C10 107.6(2) . . ?
S1A La1A C12A 106.8(4) . . ?
S1A La1A C13A 79.4(5) . . ?
S1A La1A C44 110.2(2) . . ?
S1A La1A C45 84.2(2) . . ?
S1A La1A C46 63.9(2) . . ?
S2A La1A C8 110.1(3) . . ?
S2A La1A C9 83.6(3) . . ?
S2A La1A C10 64.6(3) . . ?
S2A La1A C12A 98.7(5) . . ?
S2A La1A C13A 118.7(5) . . ?
S2A La1A C44 63.9(3) . . ?
S2A La1A C45 76.4(3) . . ?
S2A La1A C46 103.9(3) . . ?
C9 La1A C8 27.38(10) . . ?
C9 La1A C10 27.20(10) . . ?
C9 La1A C12A 56.5(4) . . ?
C9 La1A C13A 48.4(5) . . ?
C9 La1A C44 143.50(14) . . ?
C9 La1A C46 136.64(13) . . ?
C10 La1A C8 47.27(10) . . ?
C10 La1A C44 128.37(14) . . ?
C12A La1A C8 47.2(4) . . ?
C12A La1A C10 47.7(4) . . ?
C12A La1A C13A 27.5(5) . . ?
C12A La1A C44 140.4(4) . . ?
C12A La1A C46 154.8(4) . . ?
C13A La1A C8 26.4(5) . . ?
C13A La1A C10 55.9(4) . . ?
C13A La1A C44 164.2(5) . . ?
C44 La1A C8 169.02(13) . . ?
C45 La1A C8 145.07(13) . . ?
C45 La1A C9 132.75(13) . . ?
C45 La1A C10 135.05(14) . . ?
C45 La1A C12A 167.6(4) . . ?
C45 La1A C13A 163.0(4) . . ?
C45 La1A C44 27.33(10) . . ?
C45 La1A C46 27.59(10) . . ?
C46 La1A C8 130.70(13) . . ?
C46 La1A C10 155.43(13) . . ?
C46 La1A C13A 136.5(4) . . ?
C46 La1A C44 47.52(10) . . ?
C2 S1 La1 119.77(16) . . ?
C2 S1A La1A 109.8(4) . . ?
C38 S2 La1 117.6(2) . . ?
C38 S2A La1A 114.7(8) . . ?
La1 C1 H1A 109.5 . . ?
La1 C1 H1B 109.5 . . ?
La1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 120.5(3) . . ?
C3 C2 S1A 125.6(4) . . ?
C3 C2 C7 119.6(3) . . ?
C7 C2 S1 119.8(3) . . ?
C7 C2 S1A 113.4(4) . . ?
C2 C3 C8 119.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 C8 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C23 120.8(3) . . ?
C6 C7 C2 118.6(3) . . ?
C6 C7 C23 120.5(3) . . ?
C3 C8 La1 119.4(2) . . ?
C3 C8 La1A 115.5(2) . . ?
C9 C8 La1 75.10(19) . . ?
C9 C8 La1A 71.28(19) . . ?
C9 C8 C3 121.6(3) . . ?
C9 C8 C13 118.2(4) . . ?
C13 C8 La1 81.8(3) . . ?
C13 C8 C3 119.7(4) . . ?
C13A C8 La1A 74.1(8) . . ?
C13A C8 C3 117.2(10) . . ?
C13A C8 C9 119.9(10) . . ?
C8 C9 La1 78.51(19) . . ?
C8 C9 La1A 81.3(2) . . ?
C8 C9 C14 119.8(3) . . ?
C10 C9 La1 75.8(2) . . ?
C10 C9 La1A 79.8(2) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 C14 120.7(3) . . ?
C14 C9 La1 120.7(3) . . ?
C14 C9 La1A 113.5(3) . . ?
La1 C10 H10 116.5 . . ?
C9 C10 La1 77.96(19) . . ?
C9 C10 La1A 73.0(2) . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(3) . . ?
C11 C10 La1 77.3(2) . . ?
C11 C10 La1A 85.0(2) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 La1 76.3(2) . . ?
C10 C11 C12A 113.7(8) . . ?
C10 C11 C17 121.4(4) . . ?
C12 C11 La1 81.5(3) . . ?
C12 C11 C10 118.0(4) . . ?
C12 C11 C17 120.5(4) . . ?
C12A C11 C17 122.5(8) . . ?
C17 C11 La1 116.1(2) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.7(5) . . ?
C13 C12 H12 119.1 . . ?
La1A C12A H12A 118.5 . . ?
C11 C12A La1A 86.8(8) . . ?
C11 C12A H12A 118.5 . . ?
C13A C12A La1A 78.3(9) . . ?
C13A C12A C11 121.3(15) . . ?
C13A C12A H12A 118.5 . . ?
C8 C13 C20 119.6(5) . . ?
C12 C13 C8 119.7(5) . . ?
C12 C13 C20 120.8(5) . . ?
C8 C13A La1A 79.5(8) . . ?
C8 C13A C12A 118.8(16) . . ?
C8 C13A C20A 123.6(16) . . ?
C12A C13A La1A 74.2(9) . . ?
C12A C13A C20A 117.6(16) . . ?
C20A C13A La1A 114.2(13) . . ?
C9 C14 H14 108.2 . . ?
C9 C14 C15 108.1(4) . . ?
C15 C14 H14 108.2 . . ?
C16 C14 C9 114.2(4) . . ?
C16 C14 H14 108.2 . . ?
C16 C14 C15 109.8(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 107.1 . . ?
C18 C17 C11 112.2(4) . . ?
C18 C17 H17 107.1 . . ?
C19 C17 C11 113.4(4) . . ?
C19 C17 H17 107.1 . . ?
C19 C17 C18 109.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20 106.9 . . ?
C13 C20 C21 110.7(5) . . ?
C13 C20 C22 114.8(5) . . ?
C21 C20 H20 106.9 . . ?
C22 C20 H20 106.9 . . ?
C22 C20 C21 110.2(5) . . ?
C13A C20A H20A 110.2 . . ?
C21A C20A C13A 101(2) . . ?
C21A C20A H20A 110.2 . . ?
C22A C20A C13A 109.5(18) . . ?
C22A C20A H20A 110.2 . . ?
C22A C20A C21A 116(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24 C23 C7 120.2(3) . . ?
C24 C23 C28 119.3(3) . . ?
C28 C23 C7 120.6(3) . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 C29 120.4(3) . . ?
C25 C24 C29 120.2(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(4) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 118.5(4) . . ?
C25 C26 C32 120.1(4) . . ?
C27 C26 C32 121.4(4) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.4(4) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C35 121.5(3) . . ?
C27 C28 C23 118.7(3) . . ?
C27 C28 C35 119.8(3) . . ?
C24 C29 H29 107.6 . . ?
C24 C29 C31 114.2(4) . . ?
C30 C29 C24 109.5(3) . . ?
C30 C29 H29 107.6 . . ?
C30 C29 C31 110.0(4) . . ?
C31 C29 H29 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32 107.5 . . ?
C33 C32 C26 111.7(4) . . ?
C33 C32 H32 107.5 . . ?
C33 C32 C34 110.7(4) . . ?
C34 C32 C26 111.7(4) . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35 107.4 . . ?
C28 C35 C36 111.4(3) . . ?
C28 C35 C37 111.7(3) . . ?
C36 C35 H35 107.4 . . ?
C37 C35 H35 107.4 . . ?
C37 C35 C36 111.1(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 S2 121.1(3) . . ?
C39 C38 S2A 122.5(6) . . ?
C39 C38 C43 119.2(3) . . ?
C43 C38 S2 119.7(3) . . ?
C43 C38 S2A 117.9(6) . . ?
C38 C39 C44 120.4(3) . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 C44 119.4(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(4) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.4(3) . . ?
C43 C42 H42 119.3 . . ?
C38 C43 C59 120.5(3) . . ?
C42 C43 C38 118.9(3) . . ?
C42 C43 C59 120.5(3) . . ?
C39 C44 La1 118.4(2) . . ?
C39 C44 La1A 117.6(2) . . ?
C45 C44 La1 76.8(2) . . ?
C45 C44 La1A 70.3(2) . . ?
C45 C44 C39 119.9(3) . . ?
C49 C44 La1 79.0(2) . . ?
C49 C44 La1A 86.0(2) . . ?
C49 C44 C39 119.7(3) . . ?
C49 C44 C45 120.2(3) . . ?
C44 C45 La1 76.8(2) . . ?
C44 C45 La1A 82.4(2) . . ?
C44 C45 C50 120.5(3) . . ?
C46 C45 La1 78.4(2) . . ?
C46 C45 La1A 78.9(2) . . ?
C46 C45 C44 119.1(3) . . ?
C46 C45 C50 120.3(3) . . ?
C50 C45 La1 117.7(3) . . ?
C50 C45 La1A 111.4(3) . . ?
La1 C46 H46 116.1 . . ?
C45 C46 La1 75.6(2) . . ?
C45 C46 La1A 73.5(2) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 La1 79.9(2) . . ?
C47 C46 La1A 86.5(2) . . ?
C47 C46 C45 122.3(3) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 117.1(3) . . ?
C46 C47 C53 119.6(3) . . ?
C48 C47 C53 123.2(3) . . ?
C47 C48 H48 118.5 . . ?
C47 C48 C49 123.0(4) . . ?
C49 C48 H48 118.5 . . ?
C44 C49 C56 123.3(4) . . ?
C48 C49 C44 118.2(4) . . ?
C48 C49 C56 118.3(4) . . ?
C45 C50 H50 107.9 . . ?
C51 C50 C45 109.3(4) . . ?
C51 C50 H50 107.9 . . ?
C52 C50 C45 113.2(3) . . ?
C52 C50 H50 107.9 . . ?
C52 C50 C51 110.6(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C53 H53 107.7 . . ?
C47 C53 C54 109.6(3) . . ?
C47 C53 C55 114.0(3) . . ?
C54 C53 H53 107.7 . . ?
C55 C53 H53 107.7 . . ?
C55 C53 C54 109.9(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C56 H56 98.7 . . ?
C49 C56 H56A 96.5 . . ?
C57 C56 C49 121.0(6) . . ?
C57 C56 H56 98.7 . . ?
C57 C56 C58 113.1(6) . . ?
C57A C56 C49 110.7(7) . . ?
C57A C56 H56A 96.5 . . ?
C58 C56 C49 119.2(5) . . ?
C58 C56 H56 98.7 . . ?
C58 C56 H56A 96.5 . . ?
C58 C56 C57A 126.3(7) . . ?
C56 C57 H57D 109.5 . . ?
C56 C57 H57E 109.5 . . ?
C56 C57 H57F 109.5 . . ?
H57D C57 H57E 109.5 . . ?
H57D C57 H57F 109.5 . . ?
H57E C57 H57F 109.5 . . ?
C56 C57A H57A 109.5 . . ?
C56 C57A H57B 109.5 . . ?
C56 C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C43 119.4(3) . . ?
C64 C59 C43 120.8(3) . . ?
C64 C59 C60 119.7(3) . . ?
C59 C60 C65 121.6(3) . . ?
C61 C60 C59 118.9(3) . . ?
C61 C60 C65 119.5(3) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 C60 122.2(4) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 C63 117.9(4) . . ?
C61 C62 C68 121.2(4) . . ?
C63 C62 C68 120.9(4) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 122.0(3) . . ?
C64 C63 H63 119.0 . . ?
C59 C64 C71 121.1(3) . . ?
C63 C64 C59 119.2(3) . . ?
C63 C64 C71 119.7(3) . . ?
C60 C65 H65 108.3 . . ?
C60 C65 C66 111.4(3) . . ?
C60 C65 C67 111.1(3) . . ?
C66 C65 H65 108.3 . . ?
C66 C65 C67 109.4(4) . . ?
C67 C65 H65 108.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 H68 107.4 . . ?
C62 C68 C70 110.8(3) . . ?
C69 C68 C62 111.8(4) . . ?
C69 C68 H68 107.4 . . ?
C69 C68 C70 111.8(4) . . ?
C70 C68 H68 107.4 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C64 C71 H71 107.9 . . ?
C64 C71 C72 109.3(3) . . ?
C72 C71 H71 107.9 . . ?
C73 C71 C64 113.3(4) . . ?
C73 C71 H71 107.9 . . ?
C73 C71 C72 110.4(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H74D C74 H74E 109.5 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
C75 C74 H74D 109.5 . . ?
C75 C74 H74E 109.5 . . ?
C75 C74 H74F 109.5 . . ?
C75A C74 H74A 109.5 . . ?
C75A C74 H74B 109.5 . . ?
C75A C74 H74C 109.5 . . ?
C74 C75 H75C 109.5 . . ?
C74 C75 H75D 109.5 . . ?
C74 C75 C76A 110.8(13) . . ?
H75C C75 H75D 108.1 . . ?
C76A C75 H75C 109.5 . . ?
C76A C75 H75D 109.5 . . ?
C74 C75A H75A 109.6 . . ?
C74 C75A H75B 109.6 . . ?
H75A C75A H75B 108.1 . . ?
C76 C75A C74 110.4(9) . . ?
C76 C75A H75A 109.6 . . ?
C76 C75A H75B 109.6 . . ?
C75A C76 H76A 106.2 . . ?
C75A C76 H76B 106.2 . . ?
C76 C76 C75A 124.4(17) 2 . ?
C76 C76 H76A 106.2 2 . ?
C76 C76 H76B 106.2 2 . ?
H76A C76 H76B 106.4 . . ?
C75 C76A H76C 104.7 . . ?
C75 C76A H76D 104.7 . . ?
C76A C76A C75 130.4(19) 2 . ?
C76A C76A H76C 104.7 2 . ?
C76A C76A H76D 104.7 2 . ?
H76C C76A H76D 105.7 . . ?

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
La1 S1 C2 C3 0.5(3) . . . . ?
La1 S1 C2 C7 -175.5(2) . . . . ?
La1 S2 C38 C39 6.3(4) . . . . ?
La1 S2 C38 C43 -171.8(3) . . . . ?
La1 C8 C9 C10 -66.3(3) . . . . ?
La1 C8 C9 C14 118.9(3) . . . . ?
La1 C8 C13 C12 59.7(4) . . . . ?
La1 C8 C13 C20 -120.4(5) . . . . ?
La1 C9 C10 C11 -66.2(3) . . . . ?
La1 C9 C14 C15 -177.5(3) . . . . ?
La1 C9 C14 C16 -55.0(5) . . . . ?
La1 C10 C11 C12 -72.5(4) . . . . ?
La1 C10 C11 C17 112.4(3) . . . . ?
La1 C11 C12 C13 -66.6(4) . . . . ?
La1 C11 C17 C18 122.3(4) . . . . ?
La1 C11 C17 C19 -112.7(4) . . . . ?
La1 C44 C45 C46 -68.5(3) . . . . ?
La1 C44 C45 C50 114.6(3) . . . . ?
La1 C44 C49 C48 66.2(4) . . . . ?
La1 C44 C49 C56 -118.1(5) . . . . ?
La1 C45 C46 C47 -67.8(3) . . . . ?
La1 C45 C50 C51 174.8(3) . . . . ?
La1 C45 C50 C52 -61.5(5) . . . . ?
La1 C46 C47 C48 -64.4(3) . . . . ?
La1 C46 C47 C53 118.4(3) . . . . ?
La1A S1A C2 C3 19.3(6) . . . . ?
La1A S1A C2 C7 -174.2(3) . . . . ?
La1A S2A C38 C39 12.1(9) . . . . ?
La1A S2A C38 C43 -175.9(4) . . . . ?
La1A C8 C9 C10 -73.1(3) . . . . ?
La1A C8 C9 C14 112.2(3) . . . . ?
La1A C8 C13A C12A 65.3(13) . . . . ?
La1A C8 C13A C20A -112.2(17) . . . . ?
La1A C9 C10 C11 -72.4(3) . . . . ?
La1A C9 C14 C15 -178.2(3) . . . . ?
La1A C9 C14 C16 -55.8(5) . . . . ?
La1A C10 C11 C12A -50.0(7) . . . . ?
La1A C10 C11 C17 112.7(3) . . . . ?
La1A C12A C13A C8 -68.2(12) . . . . ?
La1A C12A C13A C20A 109.5(16) . . . . ?
La1A C13A C20A C21A 144.1(17) . . . . ?
La1A C13A C20A C22A 22(2) . . . . ?
La1A C44 C45 C46 -72.7(3) . . . . ?
La1A C44 C45 C50 110.4(3) . . . . ?
La1A C44 C49 C48 63.1(4) . . . . ?
La1A C44 C49 C56 -121.2(5) . . . . ?
La1A C45 C46 C47 -74.8(3) . . . . ?
La1A C45 C50 C51 177.9(3) . . . . ?
La1A C45 C50 C52 -58.3(5) . . . . ?
La1A C46 C47 C48 -66.7(3) . . . . ?
La1A C46 C47 C53 116.1(3) . . . . ?
S1 C2 C3 C4 -179.1(3) . . . . ?
S1 C2 C3 C8 -1.5(4) . . . . ?
S1 C2 C7 C6 178.8(3) . . . . ?
S1 C2 C7 C23 1.0(5) . . . . ?
S1A C2 C3 C4 162.7(4) . . . . ?
S1A C2 C3 C8 -19.8(5) . . . . ?
S1A C2 C7 C6 -164.6(4) . . . . ?
S1A C2 C7 C23 17.5(5) . . . . ?
S2 C38 C39 C40 179.9(4) . . . . ?
S2 C38 C39 C44 -0.6(5) . . . . ?
S2 C38 C43 C42 -179.4(3) . . . . ?
S2 C38 C43 C59 3.9(5) . . . . ?
S2A C38 C39 C40 170.0(7) . . . . ?
S2A C38 C39 C44 -10.6(8) . . . . ?
S2A C38 C43 C42 -169.8(6) . . . . ?
S2A C38 C43 C59 13.5(7) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C2 C3 C8 La1 1.8(4) . . . . ?
C2 C3 C8 La1A 9.0(4) . . . . ?
C2 C3 C8 C9 91.8(4) . . . . ?
C2 C3 C8 C13 -95.9(4) . . . . ?
C2 C3 C8 C13A -75.5(9) . . . . ?
C2 C7 C23 C24 82.1(4) . . . . ?
C2 C7 C23 C28 -97.8(4) . . . . ?
C3 C2 C7 C6 2.8(5) . . . . ?
C3 C2 C7 C23 -175.1(3) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C3 C8 C9 La1 -115.7(3) . . . . ?
C3 C8 C9 La1A -108.9(3) . . . . ?
C3 C8 C9 C10 178.0(3) . . . . ?
C3 C8 C9 C14 3.2(5) . . . . ?
C3 C8 C13 C12 179.0(4) . . . . ?
C3 C8 C13 C20 -1.1(6) . . . . ?
C3 C8 C13A La1A 110.8(5) . . . . ?
C3 C8 C13A C12A 176.1(11) . . . . ?
C3 C8 C13A C20A -1.4(19) . . . . ?
C4 C3 C8 La1 179.3(3) . . . . ?
C4 C3 C8 La1A -173.5(3) . . . . ?
C4 C3 C8 C9 -90.6(4) . . . . ?
C4 C3 C8 C13 81.7(5) . . . . ?
C4 C3 C8 C13A 102.1(9) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C5 C6 C7 C2 -0.9(5) . . . . ?
C5 C6 C7 C23 177.0(4) . . . . ?
C6 C7 C23 C24 -95.8(4) . . . . ?
C6 C7 C23 C28 84.3(4) . . . . ?
C7 C2 C3 C4 -3.0(5) . . . . ?
C7 C2 C3 C8 174.5(3) . . . . ?
C7 C23 C24 C25 -178.8(3) . . . . ?
C7 C23 C24 C29 4.0(5) . . . . ?
C7 C23 C28 C27 178.3(3) . . . . ?
C7 C23 C28 C35 -1.0(5) . . . . ?
C8 C3 C4 C5 -176.2(3) . . . . ?
C8 C9 C10 La1 67.8(3) . . . . ?
C8 C9 C10 La1A 74.0(3) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C8 C9 C14 C15 88.4(4) . . . . ?
C8 C9 C14 C16 -149.2(4) . . . . ?
C8 C13 C20 C21 -131.4(5) . . . . ?
C8 C13 C20 C22 103.0(6) . . . . ?
C8 C13A C20A C21A -122.6(19) . . . . ?
C8 C13A C20A C22A 115.2(18) . . . . ?
C9 C8 C13 C12 -8.4(6) . . . . ?
C9 C8 C13 C20 171.4(4) . . . . ?
C9 C8 C13A La1A -56.7(6) . . . . ?
C9 C8 C13A C12A 8.6(17) . . . . ?
C9 C8 C13A C20A -168.9(14) . . . . ?
C9 C10 C11 La1 66.6(3) . . . . ?
C9 C10 C11 C12 -5.9(6) . . . . ?
C9 C10 C11 C12A 16.2(8) . . . . ?
C9 C10 C11 C17 178.9(3) . . . . ?
C10 C9 C14 C15 -86.3(5) . . . . ?
C10 C9 C14 C16 36.1(6) . . . . ?
C10 C11 C12 C13 2.9(7) . . . . ?
C10 C11 C12A La1A 51.6(6) . . . . ?
C10 C11 C12A C13A -22.6(16) . . . . ?
C10 C11 C17 C18 33.0(6) . . . . ?
C10 C11 C17 C19 157.9(4) . . . . ?
C11 C12 C13 C8 4.2(7) . . . . ?
C11 C12 C13 C20 -175.6(5) . . . . ?
C11 C12A C13A La1A 78.9(12) . . . . ?
C11 C12A C13A C8 11(2) . . . . ?
C11 C12A C13A C20A -171.7(15) . . . . ?
C12 C11 C17 C18 -142.1(5) . . . . ?
C12 C11 C17 C19 -17.1(6) . . . . ?
C12 C13 C20 C21 48.4(7) . . . . ?
C12 C13 C20 C22 -77.1(7) . . . . ?
C12A C11 C17 C18 -165.8(8) . . . . ?
C12A C11 C17 C19 -40.9(9) . . . . ?
C12A C13A C20A C21A 60(2) . . . . ?
C12A C13A C20A C22A -62(2) . . . . ?
C13 C8 C9 La1 71.9(3) . . . . ?
C13 C8 C9 C10 5.6(5) . . . . ?
C13 C8 C9 C14 -169.2(4) . . . . ?
C13A C8 C9 La1A 58.1(8) . . . . ?
C13A C8 C9 C10 -15.0(9) . . . . ?
C13A C8 C9 C14 170.2(8) . . . . ?
C14 C9 C10 La1 -117.5(3) . . . . ?
C14 C9 C10 La1A -111.3(3) . . . . ?
C14 C9 C10 C11 176.3(4) . . . . ?
C17 C11 C12 C13 178.1(4) . . . . ?
C17 C11 C12A La1A -110.9(5) . . . . ?
C17 C11 C12A C13A 174.9(11) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C23 C24 C29 C30 93.9(4) . . . . ?
C23 C24 C29 C31 -142.3(4) . . . . ?
C23 C28 C35 C36 -114.6(4) . . . . ?
C23 C28 C35 C37 120.5(4) . . . . ?
C24 C23 C28 C27 -1.6(5) . . . . ?
C24 C23 C28 C35 179.1(3) . . . . ?
C24 C25 C26 C27 -2.2(6) . . . . ?
C24 C25 C26 C32 178.3(4) . . . . ?
C25 C24 C29 C30 -83.2(5) . . . . ?
C25 C24 C29 C31 40.6(5) . . . . ?
C25 C26 C27 C28 1.7(6) . . . . ?
C25 C26 C32 C33 115.9(5) . . . . ?
C25 C26 C32 C34 -119.6(5) . . . . ?
C26 C27 C28 C23 0.2(6) . . . . ?
C26 C27 C28 C35 179.5(4) . . . . ?
C27 C26 C32 C33 -63.6(5) . . . . ?
C27 C26 C32 C34 60.9(6) . . . . ?
C27 C28 C35 C36 66.1(5) . . . . ?
C27 C28 C35 C37 -58.8(5) . . . . ?
C28 C23 C24 C25 1.1(5) . . . . ?
C28 C23 C24 C29 -176.1(3) . . . . ?
C29 C24 C25 C26 178.0(4) . . . . ?
C32 C26 C27 C28 -178.8(4) . . . . ?
C38 C39 C40 C41 0.0(7) . . . . ?
C38 C39 C44 La1 -5.0(5) . . . . ?
C38 C39 C44 La1A 3.6(5) . . . . ?
C38 C39 C44 C45 85.7(5) . . . . ?
C38 C39 C44 C49 -98.4(5) . . . . ?
C38 C43 C59 C60 88.7(4) . . . . ?
C38 C43 C59 C64 -89.1(4) . . . . ?
C39 C38 C43 C42 2.5(6) . . . . ?
C39 C38 C43 C59 -174.2(3) . . . . ?
C39 C40 C41 C42 1.4(8) . . . . ?
C39 C44 C45 La1 -115.4(3) . . . . ?
C39 C44 C45 La1A -111.2(3) . . . . ?
C39 C44 C45 C46 176.1(3) . . . . ?
C39 C44 C45 C50 -0.8(5) . . . . ?
C39 C44 C49 C48 -177.3(4) . . . . ?
C39 C44 C49 C56 -1.6(6) . . . . ?
C40 C39 C44 La1 174.5(3) . . . . ?
C40 C39 C44 La1A -176.9(3) . . . . ?
C40 C39 C44 C45 -94.8(5) . . . . ?
C40 C39 C44 C49 81.1(5) . . . . ?
C40 C41 C42 C43 -0.8(8) . . . . ?
C41 C42 C43 C38 -1.1(7) . . . . ?
C41 C42 C43 C59 175.6(4) . . . . ?
C42 C43 C59 C60 -88.0(5) . . . . ?
C42 C43 C59 C64 94.2(5) . . . . ?
C43 C38 C39 C40 -1.9(6) . . . . ?
C43 C38 C39 C44 177.5(3) . . . . ?
C43 C59 C60 C61 -176.0(3) . . . . ?
C43 C59 C60 C65 3.6(5) . . . . ?
C43 C59 C64 C63 176.4(3) . . . . ?
C43 C59 C64 C71 -6.1(5) . . . . ?
C44 C39 C40 C41 -179.5(5) . . . . ?
C44 C45 C46 La1 67.7(3) . . . . ?
C44 C45 C46 La1A 74.7(3) . . . . ?
C44 C45 C46 C47 -0.2(5) . . . . ?
C44 C45 C50 C51 84.2(5) . . . . ?
C44 C45 C50 C52 -152.1(4) . . . . ?
C44 C49 C56 C57 -148.4(8) . . . . ?
C44 C49 C56 C57A -97.0(8) . . . . ?
C44 C49 C56 C58 62.4(9) . . . . ?
C45 C44 C49 C48 -1.3(6) . . . . ?
C45 C44 C49 C56 174.4(5) . . . . ?
C45 C46 C47 C48 1.3(5) . . . . ?
C45 C46 C47 C53 -175.9(3) . . . . ?
C46 C45 C50 C51 -92.7(5) . . . . ?
C46 C45 C50 C52 31.1(6) . . . . ?
C46 C47 C48 C49 -2.5(6) . . . . ?
C46 C47 C53 C54 67.6(5) . . . . ?
C46 C47 C53 C55 -168.7(3) . . . . ?
C47 C48 C49 C44 2.6(6) . . . . ?
C47 C48 C49 C56 -173.4(5) . . . . ?
C48 C47 C53 C54 -109.4(4) . . . . ?
C48 C47 C53 C55 14.3(5) . . . . ?
C48 C49 C56 C57 27.3(11) . . . . ?
C48 C49 C56 C57A 78.7(9) . . . . ?
C48 C49 C56 C58 -121.9(6) . . . . ?
C49 C44 C45 La1 68.7(3) . . . . ?
C49 C44 C45 La1A 72.9(3) . . . . ?
C49 C44 C45 C46 0.2(5) . . . . ?
C49 C44 C45 C50 -176.7(4) . . . . ?
C50 C45 C46 La1 -115.4(3) . . . . ?
C50 C45 C46 La1A -108.4(3) . . . . ?
C50 C45 C46 C47 176.7(3) . . . . ?
C53 C47 C48 C49 174.6(4) . . . . ?
C59 C60 C61 C62 -0.4(6) . . . . ?
C59 C60 C65 C66 119.1(4) . . . . ?
C59 C60 C65 C67 -118.7(4) . . . . ?
C59 C64 C71 C72 -93.6(4) . . . . ?
C59 C64 C71 C73 142.8(4) . . . . ?
C60 C59 C64 C63 -1.4(5) . . . . ?
C60 C59 C64 C71 176.2(3) . . . . ?
C60 C61 C62 C63 -1.4(6) . . . . ?
C60 C61 C62 C68 178.3(4) . . . . ?
C61 C60 C65 C66 -61.3(5) . . . . ?
C61 C60 C65 C67 60.9(5) . . . . ?
C61 C62 C63 C64 1.9(6) . . . . ?
C61 C62 C68 C69 111.5(5) . . . . ?
C61 C62 C68 C70 -123.0(5) . . . . ?
C62 C63 C64 C59 -0.5(6) . . . . ?
C62 C63 C64 C71 -178.1(4) . . . . ?
C63 C62 C68 C69 -68.7(5) . . . . ?
C63 C62 C68 C70 56.7(6) . . . . ?
C63 C64 C71 C72 83.9(5) . . . . ?
C63 C64 C71 C73 -39.7(5) . . . . ?
C64 C59 C60 C61 1.8(5) . . . . ?
C64 C59 C60 C65 -178.6(3) . . . . ?
C65 C60 C61 C62 -180.0(3) . . . . ?
C68 C62 C63 C64 -177.9(4) . . . . ?
C74 C75 C76A C76A 171(3) . . . 2 ?
C74 C75A C76 C76 -161.1(10) . . . 2 ?

