# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_crs291
_database_code_depnum_ccdc_archive 'CCDC 2340165'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-19
_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         'C44 H57 Nd S, C6 H14'
_chemical_formula_sum            'C50 H71 Nd S'
_chemical_formula_weight         848.36
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9984(13)
_cell_length_b                   15.6051(12)
_cell_length_c                   18.0517(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.5090(10)
_cell_angle_gamma                90
_cell_volume                     4391.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.620
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7051
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0874 before and 0.0792 after correction.
The Ratio of minimum to maximum transmission is 0.8826.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1788
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -1.00 2.00 0.1290
0.00 -2.00 -1.00 0.1630
0.00 1.00 0.00 0.2100
-1.00 -1.00 1.00 0.1580
1.00 1.00 -2.00 0.1870
1.00 0.00 -2.00 0.1240
2.00 1.00 2.00 0.1100
2.00 1.00 0.00 0.1400
-1.00 0.00 1.00 0.1500
-2.00 0.00 1.00 0.1710
1.00 0.00 0.00 0.1010
-2.00 1.00 2.00 0.1130
1.00 -1.00 -2.00 0.1290
-2.00 1.00 0.00 0.1370
-1.00 1.00 1.00 0.0950
0.00 1.00 1.00 0.1240
-1.00 1.00 -2.00 0.1550
-1.00 -2.00 1.00 0.1550
0.00 0.00 -1.00 0.1410

_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.279
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55043
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_min         1.306
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Bruker IuS DIAMOND II'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10582
_reflns_number_total             13031
_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 APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (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         0.966
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13031
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+3.3799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C49(H49A,H49B)
3.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_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
Nd1 Nd 0.87152(2) 0.48427(2) 0.21401(2) 0.01648(4) Uani 1 1 d . . . . .
S1 S 0.75388(4) 0.49621(4) 0.28646(4) 0.01878(12) Uani 1 1 d . . . . .
C1 C 0.66769(13) 0.56723(13) 0.23990(12) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.66149(13) 0.61431(13) 0.17128(12) 0.0120(4) Uani 1 1 d . . . . .
C3 C 0.59285(14) 0.66922(14) 0.13313(12) 0.0140(4) Uani 1 1 d . . . . .
H3 H 0.5884(16) 0.7001(16) 0.0882(15) 0.011(6) Uiso 1 1 d . . . . .
C4 C 0.52949(14) 0.67935(14) 0.16284(13) 0.0139(4) Uani 1 1 d . . . . .
H4 H 0.4852(17) 0.7135(17) 0.1380(15) 0.014(6) Uiso 1 1 d . . . . .
C5 C 0.53623(14) 0.63501(14) 0.23158(12) 0.0133(4) Uani 1 1 d . . . . .
H5 H 0.4922(18) 0.6418(18) 0.2519(16) 0.020(7) Uiso 1 1 d . . . . .
C6 C 0.60380(14) 0.57871(14) 0.27062(12) 0.0126(4) Uani 1 1 d . . . . .
C7 C 0.72876(13) 0.60506(13) 0.13843(12) 0.0122(4) Uani 1 1 d . . . . .
C8 C 0.71780(13) 0.54449(14) 0.07697(12) 0.0132(4) Uani 1 1 d . . . . .
C9 C 0.77902(14) 0.54053(14) 0.04337(12) 0.0145(4) Uani 1 1 d . . . . .
H9 H 0.7723(18) 0.5029(16) 0.0004(17) 0.013(6) Uiso 1 1 d . . . . .
C10 C 0.84901(14) 0.59657(15) 0.06665(13) 0.0161(4) Uani 1 1 d . . . . .
C11 C 0.86034(14) 0.65354(15) 0.12981(13) 0.0152(4) Uani 1 1 d . . . . .
H11 H 0.9078(17) 0.6880(18) 0.1500(16) 0.016(7) Uiso 1 1 d . . . . .
C12 C 0.80227(14) 0.65767(14) 0.16710(12) 0.0139(4) Uani 1 1 d . . . . .
C13 C 0.63982(15) 0.48649(14) 0.04479(14) 0.0165(4) Uani 1 1 d . . . . .
H13 H 0.607(2) 0.4941(18) 0.0733(19) 0.022(7) Uiso 1 1 d . . . . .
C14 C 0.58119(18) 0.5159(2) -0.03982(16) 0.0273(5) Uani 1 1 d . . . . .
H14A H 0.531(2) 0.483(2) -0.065(2) 0.041(10) Uiso 1 1 d . . . . .
H14B H 0.607(2) 0.525(2) -0.074(2) 0.033(9) Uiso 1 1 d . . . . .
H14C H 0.564(2) 0.572(2) -0.0384(18) 0.032(8) Uiso 1 1 d . . . . .
C15 C 0.6626(2) 0.39197(18) 0.0449(2) 0.0314(6) Uani 1 1 d . . . . .
H15A H 0.613(2) 0.359(2) 0.026(2) 0.039(9) Uiso 1 1 d . . . . .
H15B H 0.692(2) 0.380(2) 0.011(2) 0.041(9) Uiso 1 1 d . . . . .
H15C H 0.693(2) 0.370(2) 0.091(2) 0.051(11) Uiso 1 1 d . . . . .
C16 C 0.90453(15) 0.59706(16) 0.01831(14) 0.0195(5) Uani 1 1 d . . . . .
H16 H 0.9241(17) 0.5374(19) 0.0182(16) 0.017(7) Uiso 1 1 d . . . . .
C17 C 0.85099(18) 0.62466(18) -0.06893(15) 0.0233(5) Uani 1 1 d . . . . .
H17A H 0.8839(16) 0.6183(17) -0.1010(15) 0.015(6) Uiso 1 1 d . . . . .
H17B H 0.839(2) 0.678(2) -0.070(2) 0.039(9) Uiso 1 1 d . . . . .
H17C H 0.8004(19) 0.5911(19) -0.0930(17) 0.023(7) Uiso 1 1 d . . . . .
C18 C 0.98410(17) 0.6531(2) 0.05462(17) 0.0285(6) Uani 1 1 d . . . . .
H18A H 0.9710(19) 0.716(2) 0.0566(18) 0.031(8) Uiso 1 1 d . . . . .
H18B H 1.024(2) 0.647(2) 0.027(2) 0.053(11) Uiso 1 1 d . . . . .
H18C H 1.017(2) 0.637(2) 0.106(2) 0.038(9) Uiso 1 1 d . . . . .
C19 C 0.81911(14) 0.71975(15) 0.23703(13) 0.0159(4) Uani 1 1 d . . . . .
H19 H 0.7759(16) 0.7092(16) 0.2569(15) 0.014(6) Uiso 1 1 d . . . . .
C20 C 0.8088(2) 0.81220(17) 0.20756(17) 0.0312(6) Uani 1 1 d . . . . .
H20A H 0.847(2) 0.821(3) 0.187(2) 0.055(11) Uiso 1 1 d . . . . .
H20B H 0.752(2) 0.818(2) 0.166(2) 0.040(9) Uiso 1 1 d . . . . .
H20C H 0.818(2) 0.854(2) 0.254(2) 0.043(9) Uiso 1 1 d . . . . .
C21 C 0.90771(17) 0.70399(18) 0.30411(15) 0.0254(5) Uani 1 1 d . . . . .
H21A H 0.9545(19) 0.714(2) 0.2871(18) 0.029(8) Uiso 1 1 d . . . . .
H21B H 0.921(2) 0.741(2) 0.350(2) 0.040(9) Uiso 1 1 d . . . . .
H21C H 0.913(2) 0.643(2) 0.3264(19) 0.037(9) Uiso 1 1 d . . . . .
C22 C 0.60739(14) 0.53252(14) 0.34469(13) 0.0136(4) Uani 1 1 d . . . . .
C23 C 0.66344(14) 0.56099(14) 0.42163(13) 0.0155(4) Uani 1 1 d . . . . .
C24 C 0.66452(16) 0.51838(15) 0.48992(14) 0.0190(4) Uani 1 1 d . . . . .
H24 H 0.7002(17) 0.5389(17) 0.5436(16) 0.015(6) Uiso 1 1 d . . . . .
C25 C 0.61091(15) 0.44910(15) 0.48447(13) 0.0188(4) Uani 1 1 d . . . . .
C26 C 0.55526(15) 0.42273(15) 0.40821(14) 0.0183(4) Uani 1 1 d . . . . .
H26 H 0.5198(18) 0.3802(18) 0.4035(16) 0.019(7) Uiso 1 1 d . . . . .
C27 C 0.55222(14) 0.46275(14) 0.33780(13) 0.0161(4) Uani 1 1 d . . . . .
C28 C 0.71891(15) 0.64002(15) 0.43222(13) 0.0176(4) Uani 1 1 d . . . . .
H28 H 0.7160(19) 0.6559(19) 0.3808(18) 0.026(8) Uiso 1 1 d . . . . .
C29 C 0.68089(19) 0.71532(17) 0.46161(18) 0.0259(5) Uani 1 1 d . . . . .
H29A H 0.677(2) 0.697(2) 0.514(2) 0.038(9) Uiso 1 1 d . . . . .
H29B H 0.630(2) 0.726(2) 0.426(2) 0.036(9) Uiso 1 1 d . . . . .
H29C H 0.717(2) 0.764(2) 0.467(2) 0.043(9) Uiso 1 1 d . . . . .
C30 C 0.81204(17) 0.62418(18) 0.48812(17) 0.0256(5) Uani 1 1 d . . . . .
H30A H 0.819(2) 0.607(2) 0.543(2) 0.044(9) Uiso 1 1 d . . . . .
H30B H 0.8324(19) 0.578(2) 0.4688(18) 0.030(8) Uiso 1 1 d . . . . .
H30C H 0.847(2) 0.672(2) 0.4933(18) 0.030(8) Uiso 1 1 d . . . . .
C31 C 0.61716(18) 0.40479(17) 0.56212(15) 0.0268(5) Uani 1 1 d . . . . .
H31 H 0.620(2) 0.451(2) 0.603(2) 0.044(9) Uiso 1 1 d . . . . .
C32 C 0.5395(2) 0.3529(2) 0.55393(19) 0.0348(7) Uani 1 1 d . . . . .
H32A H 0.549(2) 0.332(3) 0.609(2) 0.059(11) Uiso 1 1 d . . . . .
H32B H 0.539(2) 0.304(3) 0.518(2) 0.054(11) Uiso 1 1 d . . . . .
H32C H 0.487(2) 0.385(2) 0.528(2) 0.040(9) Uiso 1 1 d . . . . .
C33 C 0.6976(2) 0.3485(3) 0.5959(2) 0.0489(9) Uani 1 1 d . . . . .
H33A H 0.694375 0.304097 0.556442 0.073 Uiso 1 1 calc R U . . .
H33B H 0.701386 0.321514 0.646230 0.073 Uiso 1 1 calc R U . . .
H33C H 0.748590 0.384021 0.606707 0.073 Uiso 1 1 calc R U . . .
C34 C 0.49281(16) 0.42936(16) 0.25523(14) 0.0214(5) Uani 1 1 d . . . . .
H34 H 0.4802(19) 0.4722(19) 0.2220(18) 0.022(7) Uiso 1 1 d . . . . .
C35 C 0.40692(18) 0.39600(19) 0.25181(18) 0.0289(6) Uani 1 1 d . . . . .
H35A H 0.414(2) 0.342(2) 0.2804(19) 0.036(9) Uiso 1 1 d . . . . .
H35B H 0.3697(19) 0.382(2) 0.1980(19) 0.029(8) Uiso 1 1 d . . . . .
H35C H 0.375(2) 0.436(3) 0.271(2) 0.054(11) Uiso 1 1 d . . . . .
C36 C 0.53851(19) 0.36159(19) 0.22664(17) 0.0278(6) Uani 1 1 d . . . . .
H36A H 0.5564(18) 0.311(2) 0.2610(17) 0.025(7) Uiso 1 1 d . . . . .
H36B H 0.590(2) 0.379(2) 0.2230(19) 0.038(9) Uiso 1 1 d . . . . .
H36C H 0.501(2) 0.342(2) 0.175(2) 0.043(10) Uiso 1 1 d . . . . .
C37 C 0.9828(2) 0.4207(3) 0.35075(18) 0.0431(8) Uani 1 1 d . . . . .
H37 H 0.985(2) 0.429(2) 0.399(2) 0.046(10) Uiso 1 1 d . . . . .
C38 C 0.9271(2) 0.3532(2) 0.3151(2) 0.0419(8) Uani 1 1 d . . . . .
H38 H 0.902(2) 0.329(2) 0.350(2) 0.050(10) Uiso 1 1 d . . . . .
C39 C 0.8906(2) 0.3175(2) 0.2381(3) 0.0430(8) Uani 1 1 d . . . . .
H39 H 0.853(3) 0.276(3) 0.235(2) 0.060(12) Uiso 1 1 d . . . . .
C40 C 0.8971(2) 0.3332(2) 0.1651(2) 0.0465(9) Uani 1 1 d . . . . .
H40 H 0.857(3) 0.298(3) 0.122(3) 0.066(12) Uiso 1 1 d . . . . .
C41 C 0.9466(2) 0.3894(2) 0.1397(2) 0.0468(10) Uani 1 1 d . . . . .
H41 H 0.935(2) 0.384(3) 0.087(2) 0.059(11) Uiso 1 1 d . . . . .
C42 C 1.0059(2) 0.4540(3) 0.1767(2) 0.0463(10) Uani 1 1 d . . . . .
H42 H 1.023(3) 0.474(2) 0.145(2) 0.049(11) Uiso 1 1 d . . . . .
C43 C 1.0383(2) 0.4936(2) 0.2525(3) 0.0432(8) Uani 1 1 d . . . . .
H43 H 1.075(2) 0.543(3) 0.261(2) 0.053(11) Uiso 1 1 d . . . . .
C44 C 1.0281(2) 0.4798(2) 0.3252(2) 0.0442(8) Uani 1 1 d . . . . .
H44 H 1.057(3) 0.523(3) 0.359(3) 0.059(13) Uiso 1 1 d . . . . .
C45 C 0.8567(4) 0.3509(3) 0.4973(3) 0.0583(11) Uani 1 1 d . U . . .
H45A H 0.872(3) 0.318(3) 0.544(3) 0.064(12) Uiso 1 1 d . . . . .
H45B H 0.910(3) 0.347(3) 0.487(2) 0.057(12) Uiso 1 1 d . . . . .
H45C H 0.858(4) 0.411(4) 0.506(3) 0.12(2) Uiso 1 1 d . . . . .
C46 C 0.7801(3) 0.3141(2) 0.4299(2) 0.0454(8) Uani 1 1 d . U . . .
H46A H 0.732(3) 0.308(3) 0.445(3) 0.097(17) Uiso 1 1 d . . . . .
H46B H 0.767(3) 0.354(3) 0.383(2) 0.065(12) Uiso 1 1 d . . . . .
C47 C 0.79203(18) 0.22467(17) 0.41149(16) 0.0292(5) Uani 1 1 d . U . . .
H47A H 0.800552 0.188534 0.459164 0.035 Uiso 1 1 calc R U . . .
H47B H 0.844181 0.220152 0.400023 0.035 Uiso 1 1 calc R U . . .
C48 C 0.7170(3) 0.1925(3) 0.3409(2) 0.0504(8) Uani 1 1 d . U . . .
H48A H 0.712(2) 0.228(2) 0.290(2) 0.041(9) Uiso 1 1 d . . . . .
H48B H 0.663(3) 0.207(3) 0.357(3) 0.088(15) Uiso 1 1 d . . . . .
C49 C 0.7104(3) 0.1014(3) 0.3167(3) 0.0712(11) Uani 1 1 d . U . . .
H49A H 0.701678 0.065465 0.358022 0.085 Uiso 1 1 calc R U . . .
H49B H 0.660468 0.093274 0.264752 0.085 Uiso 1 1 calc R U . . .
C50 C 0.7840(3) 0.0767(4) 0.3087(4) 0.0939(19) Uani 1 1 d . U . . .
H50A H 0.795478 0.116018 0.271830 0.141 Uiso 1 1 calc R U . . .
H50B H 0.776990 0.018391 0.286841 0.141 Uiso 1 1 calc R U . . .
H50C H 0.832161 0.078106 0.361648 0.141 Uiso 1 1 calc R U . . .


_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
Nd1 S1 2.7983(6) . ?
Nd1 C7 2.943(2) . ?
Nd1 C8 2.945(2) . ?
Nd1 C12 2.938(2) . ?
Nd1 C37 2.632(3) . ?
Nd1 C38 2.652(3) . ?
Nd1 C39 2.637(3) . ?
Nd1 C40 2.614(3) . ?
Nd1 C41 2.643(3) . ?
Nd1 C42 2.669(3) . ?
Nd1 C43 2.641(3) . ?
Nd1 C44 2.618(3) . ?
S1 C1 1.760(2) . ?
C1 C2 1.408(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.490(3) . ?
C3 H3 0.92(3) . ?
C3 C4 1.390(3) . ?
C4 H4 0.88(3) . ?
C4 C5 1.385(3) . ?
C5 H5 0.96(3) . ?
C5 C6 1.394(3) . ?
C6 C22 1.499(3) . ?
C7 C8 1.412(3) . ?
C7 C12 1.410(3) . ?
C8 C9 1.399(3) . ?
C8 C13 1.516(3) . ?
C9 H9 0.94(3) . ?
C9 C10 1.399(3) . ?
C10 C11 1.397(3) . ?
C10 C16 1.519(3) . ?
C11 H11 0.92(3) . ?
C11 C12 1.401(3) . ?
C12 C19 1.525(3) . ?
C13 H13 0.90(3) . ?
C13 C14 1.524(4) . ?
C13 C15 1.525(4) . ?
C14 H14A 0.94(4) . ?
C14 H14B 0.89(4) . ?
C14 H14C 0.93(3) . ?
C15 H15A 0.94(3) . ?
C15 H15B 0.96(4) . ?
C15 H15C 0.86(4) . ?
C16 H16 0.99(3) . ?
C16 C17 1.533(3) . ?
C16 C18 1.522(4) . ?
C17 H17A 0.96(3) . ?
C17 H17B 0.85(4) . ?
C17 H17C 0.95(3) . ?
C18 H18A 1.02(3) . ?
C18 H18B 0.99(4) . ?
C18 H18C 0.91(3) . ?
C19 H19 0.95(3) . ?
C19 C20 1.523(4) . ?
C19 C21 1.530(3) . ?
C20 H20A 0.89(4) . ?
C20 H20B 0.96(3) . ?
C20 H20C 1.02(4) . ?
C21 H21A 0.97(3) . ?
C21 H21B 0.96(3) . ?
C21 H21C 1.03(3) . ?
C22 C23 1.407(3) . ?
C22 C27 1.410(3) . ?
C23 C24 1.394(3) . ?
C23 C28 1.518(3) . ?
C24 H24 0.97(3) . ?
C24 C25 1.392(3) . ?
C25 C26 1.386(3) . ?
C25 C31 1.528(3) . ?
C26 H26 0.88(3) . ?
C26 C27 1.399(3) . ?
C27 C34 1.521(3) . ?
C28 H28 0.94(3) . ?
C28 C29 1.534(4) . ?
C28 C30 1.520(4) . ?
C29 H29A 1.02(3) . ?
C29 H29B 0.86(3) . ?
C29 H29C 0.95(4) . ?
C30 H30A 0.99(3) . ?
C30 H30B 0.93(3) . ?
C30 H30C 0.94(3) . ?
C31 H31 1.02(4) . ?
C31 C32 1.505(4) . ?
C31 C33 1.532(4) . ?
C32 H32A 1.00(4) . ?
C32 H32B 1.00(4) . ?
C32 H32C 0.97(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.87(3) . ?
C34 C35 1.528(4) . ?
C34 C36 1.520(4) . ?
C35 H35A 0.98(3) . ?
C35 H35B 0.95(3) . ?
C35 H35C 0.98(4) . ?
C36 H36A 0.97(3) . ?
C36 H36B 0.94(3) . ?
C36 H36C 0.95(4) . ?
C37 H37 0.87(4) . ?
C37 C38 1.392(5) . ?
C37 C44 1.391(5) . ?
C38 H38 0.96(4) . ?
C38 C39 1.393(5) . ?
C39 H39 0.90(4) . ?
C39 C40 1.388(5) . ?
C40 H40 0.98(4) . ?
C40 C41 1.413(6) . ?
C41 H41 0.89(4) . ?
C41 C42 1.394(6) . ?
C42 H42 0.80(4) . ?
C42 C43 1.398(6) . ?
C43 H43 0.96(4) . ?
C43 C44 1.408(6) . ?
C44 H44 0.91(4) . ?
C45 H45A 0.92(4) . ?
C45 H45B 0.99(4) . ?
C45 H45C 0.94(6) . ?
C45 C46 1.498(6) . ?
C46 H46A 0.97(5) . ?
C46 H46B 1.00(4) . ?
C46 C47 1.467(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.485(5) . ?
C48 H48A 1.05(3) . ?
C48 H48B 1.09(5) . ?
C48 C49 1.479(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.371(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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 Nd1 C7 64.10(4) . . ?
S1 Nd1 C8 79.13(4) . . ?
S1 Nd1 C12 78.14(4) . . ?
C7 Nd1 C8 27.75(6) . . ?
C12 Nd1 C7 27.74(6) . . ?
C12 Nd1 C8 49.06(6) . . ?
C37 Nd1 S1 88.12(7) . . ?
C37 Nd1 C7 145.82(8) . . ?
C37 Nd1 C8 166.62(9) . . ?
C37 Nd1 C12 132.28(10) . . ?
C37 Nd1 C38 30.53(12) . . ?
C37 Nd1 C39 58.57(13) . . ?
C37 Nd1 C41 87.29(10) . . ?
C37 Nd1 C42 78.61(10) . . ?
C37 Nd1 C43 58.61(11) . . ?
C38 Nd1 S1 81.62(7) . . ?
C38 Nd1 C7 144.53(8) . . ?
C38 Nd1 C8 141.02(9) . . ?
C38 Nd1 C12 154.24(9) . . ?
C38 Nd1 C42 86.09(9) . . ?
C39 Nd1 S1 92.98(8) . . ?
C39 Nd1 C7 137.12(9) . . ?
C39 Nd1 C8 117.57(9) . . ?
C39 Nd1 C12 164.86(9) . . ?
C39 Nd1 C38 30.53(12) . . ?
C39 Nd1 C41 58.58(12) . . ?
C39 Nd1 C42 78.83(11) . . ?
C39 Nd1 C43 87.87(10) . . ?
C40 Nd1 S1 117.64(9) . . ?
C40 Nd1 C7 129.68(9) . . ?
C40 Nd1 C8 102.44(9) . . ?
C40 Nd1 C12 146.61(9) . . ?
C40 Nd1 C37 79.79(12) . . ?
C40 Nd1 C38 58.35(12) . . ?
C40 Nd1 C39 30.65(12) . . ?
C40 Nd1 C41 31.17(13) . . ?
C40 Nd1 C42 58.73(13) . . ?
C40 Nd1 C43 80.37(12) . . ?
C40 Nd1 C44 88.86(11) . . ?
C41 Nd1 S1 148.67(10) . . ?
C41 Nd1 C7 126.82(8) . . ?
C41 Nd1 C8 101.47(8) . . ?
C41 Nd1 C12 126.08(9) . . ?
C41 Nd1 C38 78.80(10) . . ?
C41 Nd1 C42 30.42(13) . . ?
C42 Nd1 S1 166.64(7) . . ?
C42 Nd1 C7 128.81(8) . . ?
C42 Nd1 C8 113.98(9) . . ?
C42 Nd1 C12 112.02(8) . . ?
C43 Nd1 S1 139.99(10) . . ?
C43 Nd1 C7 133.39(8) . . ?
C43 Nd1 C8 134.69(9) . . ?
C43 Nd1 C12 106.85(8) . . ?
C43 Nd1 C38 79.12(10) . . ?
C43 Nd1 C41 58.61(13) . . ?
C43 Nd1 C42 30.53(13) . . ?
C44 Nd1 S1 109.91(9) . . ?
C44 Nd1 C7 140.38(9) . . ?
C44 Nd1 C8 160.46(10) . . ?
C44 Nd1 C12 114.41(9) . . ?
C44 Nd1 C37 30.73(12) . . ?
C44 Nd1 C38 58.52(12) . . ?
C44 Nd1 C39 80.04(11) . . ?
C44 Nd1 C41 79.95(12) . . ?
C44 Nd1 C42 58.56(12) . . ?
C44 Nd1 C43 31.06(12) . . ?
C1 S1 Nd1 115.63(7) . . ?
C2 C1 S1 120.31(15) . . ?
C2 C1 C6 118.65(19) . . ?
C6 C1 S1 121.04(15) . . ?
C1 C2 C7 119.98(18) . . ?
C3 C2 C1 120.76(18) . . ?
C3 C2 C7 119.26(18) . . ?
C2 C3 H3 121.1(16) . . ?
C2 C3 C4 120.38(19) . . ?
C4 C3 H3 118.5(16) . . ?
C3 C4 H4 120.4(17) . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.4(17) . . ?
C4 C5 H5 119.2(16) . . ?
C4 C5 C6 121.67(19) . . ?
C6 C5 H5 119.1(16) . . ?
C1 C6 C22 121.65(19) . . ?
C5 C6 C1 119.25(18) . . ?
C5 C6 C22 119.10(18) . . ?
C2 C7 Nd1 119.95(13) . . ?
C8 C7 Nd1 76.20(12) . . ?
C8 C7 C2 119.72(19) . . ?
C12 C7 Nd1 75.92(12) . . ?
C12 C7 C2 120.39(18) . . ?
C12 C7 C8 119.88(18) . . ?
C7 C8 Nd1 76.05(12) . . ?
C7 C8 C13 121.45(18) . . ?
C9 C8 Nd1 77.64(12) . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 C13 119.68(19) . . ?
C13 C8 Nd1 118.59(14) . . ?
Nd1 C9 H9 120.6(16) . . ?
C8 C9 Nd1 75.03(12) . . ?
C8 C9 H9 121.1(17) . . ?
C10 C9 Nd1 80.72(12) . . ?
C10 C9 C8 122.2(2) . . ?
C10 C9 H9 116.5(17) . . ?
C9 C10 Nd1 72.63(12) . . ?
C9 C10 C16 118.63(19) . . ?
C11 C10 Nd1 74.21(12) . . ?
C11 C10 C9 117.81(19) . . ?
C11 C10 C16 123.4(2) . . ?
C16 C10 Nd1 127.40(15) . . ?
Nd1 C11 H11 116.5(17) . . ?
C10 C11 Nd1 79.31(13) . . ?
C10 C11 H11 120.7(16) . . ?
C10 C11 C12 121.8(2) . . ?
C12 C11 Nd1 73.32(12) . . ?
C12 C11 H11 117.4(16) . . ?
C7 C12 Nd1 76.34(12) . . ?
C7 C12 C19 121.34(18) . . ?
C11 C12 Nd1 79.51(13) . . ?
C11 C12 C7 119.22(19) . . ?
C11 C12 C19 119.44(19) . . ?
C19 C12 Nd1 115.16(13) . . ?
C8 C13 H13 110.1(19) . . ?
C8 C13 C14 109.05(19) . . ?
C8 C13 C15 113.2(2) . . ?
C14 C13 H13 103(2) . . ?
C14 C13 C15 110.9(2) . . ?
C15 C13 H13 109.9(18) . . ?
C13 C14 H14A 115(2) . . ?
C13 C14 H14B 116(2) . . ?
C13 C14 H14C 110.1(19) . . ?
H14A C14 H14B 110(3) . . ?
H14A C14 H14C 108(3) . . ?
H14B C14 H14C 96(3) . . ?
C13 C15 H15A 110(2) . . ?
C13 C15 H15B 113(2) . . ?
C13 C15 H15C 116(3) . . ?
H15A C15 H15B 107(3) . . ?
H15A C15 H15C 104(3) . . ?
H15B C15 H15C 106(3) . . ?
C10 C16 H16 106.4(16) . . ?
C10 C16 C17 109.95(19) . . ?
C10 C16 C18 113.9(2) . . ?
C17 C16 H16 109.0(16) . . ?
C18 C16 H16 107.5(16) . . ?
C18 C16 C17 110.0(2) . . ?
C16 C17 H17A 110.0(16) . . ?
C16 C17 H17B 110(2) . . ?
C16 C17 H17C 111.9(17) . . ?
H17A C17 H17B 106(3) . . ?
H17A C17 H17C 108(2) . . ?
H17B C17 H17C 111(3) . . ?
C16 C18 H18A 113.8(17) . . ?
C16 C18 H18B 113(2) . . ?
C16 C18 H18C 111(2) . . ?
H18A C18 H18B 108(3) . . ?
H18A C18 H18C 106(3) . . ?
H18B C18 H18C 104(3) . . ?
C12 C19 H19 106.5(15) . . ?
C12 C19 C21 110.71(19) . . ?
C20 C19 C12 110.80(19) . . ?
C20 C19 H19 107.3(16) . . ?
C20 C19 C21 111.6(2) . . ?
C21 C19 H19 109.8(15) . . ?
C19 C20 H20A 107(3) . . ?
C19 C20 H20B 108(2) . . ?
C19 C20 H20C 111.4(19) . . ?
H20A C20 H20B 110(3) . . ?
H20A C20 H20C 110(3) . . ?
H20B C20 H20C 110(3) . . ?
C19 C21 H21A 113.4(18) . . ?
C19 C21 H21B 114(2) . . ?
C19 C21 H21C 111.2(18) . . ?
H21A C21 H21B 104(3) . . ?
H21A C21 H21C 109(3) . . ?
H21B C21 H21C 105(3) . . ?
C23 C22 C6 119.98(19) . . ?
C23 C22 C27 119.71(19) . . ?
C27 C22 C6 120.25(19) . . ?
C22 C23 C28 121.53(19) . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 C28 119.2(2) . . ?
C23 C24 H24 120.5(16) . . ?
C25 C24 C23 122.0(2) . . ?
C25 C24 H24 117.3(16) . . ?
C24 C25 C31 118.9(2) . . ?
C26 C25 C24 118.0(2) . . ?
C26 C25 C31 123.2(2) . . ?
C25 C26 H26 119.5(18) . . ?
C25 C26 C27 122.2(2) . . ?
C27 C26 H26 118.3(18) . . ?
C22 C27 C34 120.63(19) . . ?
C26 C27 C22 118.9(2) . . ?
C26 C27 C34 120.5(2) . . ?
C23 C28 H28 107.7(18) . . ?
C23 C28 C29 109.86(19) . . ?
C23 C28 C30 112.4(2) . . ?
C29 C28 H28 105.9(18) . . ?
C30 C28 H28 109.2(18) . . ?
C30 C28 C29 111.5(2) . . ?
C28 C29 H29A 107.5(19) . . ?
C28 C29 H29B 108(2) . . ?
C28 C29 H29C 108(2) . . ?
H29A C29 H29B 110(3) . . ?
H29A C29 H29C 113(3) . . ?
H29B C29 H29C 110(3) . . ?
C28 C30 H30A 112(2) . . ?
C28 C30 H30B 108.8(19) . . ?
C28 C30 H30C 113.0(19) . . ?
H30A C30 H30B 104(3) . . ?
H30A C30 H30C 108(3) . . ?
H30B C30 H30C 110(3) . . ?
C25 C31 H31 108(2) . . ?
C25 C31 C33 110.4(2) . . ?
C32 C31 C25 114.6(2) . . ?
C32 C31 H31 103(2) . . ?
C32 C31 C33 109.9(2) . . ?
C33 C31 H31 110(2) . . ?
C31 C32 H32A 107(2) . . ?
C31 C32 H32B 105(2) . . ?
C31 C32 H32C 112(2) . . ?
H32A C32 H32B 111(3) . . ?
H32A C32 H32C 114(3) . . ?
H32B C32 H32C 108(3) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34 107(2) . . ?
C27 C34 C35 114.0(2) . . ?
C35 C34 H34 105(2) . . ?
C36 C34 C27 110.0(2) . . ?
C36 C34 H34 109(2) . . ?
C36 C34 C35 111.0(2) . . ?
C34 C35 H35A 111.1(19) . . ?
C34 C35 H35B 110.8(18) . . ?
C34 C35 H35C 116(2) . . ?
H35A C35 H35B 104(3) . . ?
H35A C35 H35C 109(3) . . ?
H35B C35 H35C 106(3) . . ?
C34 C36 H36A 114.7(17) . . ?
C34 C36 H36B 116(2) . . ?
C34 C36 H36C 109(2) . . ?
H36A C36 H36B 102(3) . . ?
H36A C36 H36C 106(3) . . ?
H36B C36 H36C 107(3) . . ?
Nd1 C37 H37 128(2) . . ?
C38 C37 Nd1 75.50(17) . . ?
C38 C37 H37 109(2) . . ?
C44 C37 Nd1 74.07(18) . . ?
C44 C37 H37 116(2) . . ?
C44 C37 C38 135.5(3) . . ?
Nd1 C38 H38 129(2) . . ?
C37 C38 Nd1 73.96(17) . . ?
C37 C38 H38 113(2) . . ?
C37 C38 C39 135.6(3) . . ?
C39 C38 Nd1 74.13(17) . . ?
C39 C38 H38 111(2) . . ?
Nd1 C39 H39 131(3) . . ?
C38 C39 Nd1 75.33(18) . . ?
C38 C39 H39 112(3) . . ?
C40 C39 Nd1 73.78(19) . . ?
C40 C39 C38 134.8(3) . . ?
C40 C39 H39 114(3) . . ?
Nd1 C40 H40 128(2) . . ?
C39 C40 Nd1 75.57(19) . . ?
C39 C40 H40 111(2) . . ?
C39 C40 C41 134.5(4) . . ?
C41 C40 Nd1 75.55(18) . . ?
C41 C40 H40 114(2) . . ?
Nd1 C41 H41 130(3) . . ?
C40 C41 Nd1 73.28(17) . . ?
C40 C41 H41 112(3) . . ?
C42 C41 Nd1 75.80(17) . . ?
C42 C41 C40 134.8(3) . . ?
C42 C41 H41 113(3) . . ?
Nd1 C42 H42 134(3) . . ?
C41 C42 Nd1 73.77(17) . . ?
C41 C42 H42 109(3) . . ?
C41 C42 C43 135.7(3) . . ?
C43 C42 Nd1 73.62(17) . . ?
C43 C42 H42 115(3) . . ?
Nd1 C43 H43 130(2) . . ?
C42 C43 Nd1 75.85(18) . . ?
C42 C43 H43 119(2) . . ?
C42 C43 C44 134.3(3) . . ?
C44 C43 Nd1 73.59(18) . . ?
C44 C43 H43 107(2) . . ?
Nd1 C44 H44 127(3) . . ?
C37 C44 Nd1 75.20(18) . . ?
C37 C44 C43 134.4(3) . . ?
C37 C44 H44 119(3) . . ?
C43 C44 Nd1 75.34(19) . . ?
C43 C44 H44 107(3) . . ?
H45A C45 H45B 101(3) . . ?
H45A C45 H45C 114(4) . . ?
H45B C45 H45C 98(4) . . ?
C46 C45 H45A 111(3) . . ?
C46 C45 H45B 113(2) . . ?
C46 C45 H45C 118(4) . . ?
C45 C46 H46A 112(3) . . ?
C45 C46 H46B 106(2) . . ?
H46A C46 H46B 112(4) . . ?
C47 C46 C45 113.3(3) . . ?
C47 C46 H46A 100(3) . . ?
C47 C46 H46B 114(2) . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.5(3) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C47 C48 H48A 108.0(19) . . ?
C47 C48 H48B 103(2) . . ?
H48A C48 H48B 111(3) . . ?
C49 C48 C47 121.1(4) . . ?
C49 C48 H48A 106.4(19) . . ?
C49 C48 H48B 108(3) . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 C48 109.6(5) . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
Nd1 S1 C1 C2 -0.6(2) . . . . ?
Nd1 S1 C1 C6 179.78(15) . . . . ?
Nd1 C7 C8 C9 -67.14(18) . . . . ?
Nd1 C7 C8 C13 115.21(19) . . . . ?
Nd1 C7 C12 C11 69.47(19) . . . . ?
Nd1 C7 C12 C19 -111.36(19) . . . . ?
Nd1 C8 C9 C10 -68.6(2) . . . . ?
Nd1 C8 C13 C14 -161.74(16) . . . . ?
Nd1 C8 C13 C15 -37.8(2) . . . . ?
Nd1 C9 C10 C11 -60.84(19) . . . . ?
Nd1 C9 C10 C16 123.66(19) . . . . ?
Nd1 C10 C11 C12 -62.6(2) . . . . ?
Nd1 C10 C16 C17 151.84(17) . . . . ?
Nd1 C10 C16 C18 -84.2(2) . . . . ?
Nd1 C11 C12 C7 -67.74(18) . . . . ?
Nd1 C11 C12 C19 113.08(19) . . . . ?
Nd1 C12 C19 C20 160.84(18) . . . . ?
Nd1 C12 C19 C21 36.4(2) . . . . ?
Nd1 C37 C38 C39 45.6(4) . . . . ?
Nd1 C37 C44 C43 -51.3(4) . . . . ?
Nd1 C38 C39 C40 48.1(4) . . . . ?
Nd1 C39 C40 C41 52.1(3) . . . . ?
Nd1 C40 C41 C42 48.8(3) . . . . ?
Nd1 C41 C42 C43 44.1(4) . . . . ?
Nd1 C42 C43 C44 49.3(3) . . . . ?
Nd1 C43 C44 C37 51.2(4) . . . . ?
S1 C1 C2 C3 178.70(17) . . . . ?
S1 C1 C2 C7 -0.9(3) . . . . ?
S1 C1 C6 C5 -179.47(17) . . . . ?
S1 C1 C6 C22 1.2(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 C2 C7 Nd1 1.9(3) . . . . ?
C1 C2 C7 C8 92.6(2) . . . . ?
C1 C2 C7 C12 -88.8(3) . . . . ?
C1 C6 C22 C23 77.6(3) . . . . ?
C1 C6 C22 C27 -105.1(3) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C1 C6 C22 -178.38(19) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C7 C8 Nd1 -116.85(18) . . . . ?
C2 C7 C8 C9 176.01(19) . . . . ?
C2 C7 C8 C13 -1.6(3) . . . . ?
C2 C7 C12 Nd1 116.71(18) . . . . ?
C2 C7 C12 C11 -173.82(19) . . . . ?
C2 C7 C12 C19 5.3(3) . . . . ?
C3 C2 C7 Nd1 -177.64(15) . . . . ?
C3 C2 C7 C8 -87.0(3) . . . . ?
C3 C2 C7 C12 91.7(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C22 -179.9(2) . . . . ?
C5 C6 C22 C23 -101.8(2) . . . . ?
C5 C6 C22 C27 75.6(3) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
C6 C1 C2 C7 178.72(19) . . . . ?
C6 C22 C23 C24 178.6(2) . . . . ?
C6 C22 C23 C28 2.2(3) . . . . ?
C6 C22 C27 C26 -178.0(2) . . . . ?
C6 C22 C27 C34 4.3(3) . . . . ?
C7 C2 C3 C4 -179.7(2) . . . . ?
C7 C8 C9 Nd1 66.27(18) . . . . ?
C7 C8 C9 C10 -2.3(3) . . . . ?
C7 C8 C13 C14 107.6(2) . . . . ?
C7 C8 C13 C15 -128.4(2) . . . . ?
C7 C12 C19 C20 -110.3(3) . . . . ?
C7 C12 C19 C21 125.3(2) . . . . ?
C8 C7 C12 Nd1 -64.68(18) . . . . ?
C8 C7 C12 C11 4.8(3) . . . . ?
C8 C7 C12 C19 -176.04(19) . . . . ?
C8 C9 C10 Nd1 65.7(2) . . . . ?
C8 C9 C10 C11 4.8(3) . . . . ?
C8 C9 C10 C16 -170.7(2) . . . . ?
C9 C8 C13 C14 -70.0(3) . . . . ?
C9 C8 C13 C15 54.0(3) . . . . ?
C9 C10 C11 Nd1 60.01(19) . . . . ?
C9 C10 C11 C12 -2.5(3) . . . . ?
C9 C10 C16 C17 62.5(3) . . . . ?
C9 C10 C16 C18 -173.6(2) . . . . ?
C10 C11 C12 Nd1 65.5(2) . . . . ?
C10 C11 C12 C7 -2.2(3) . . . . ?
C10 C11 C12 C19 178.6(2) . . . . ?
C11 C10 C16 C17 -112.8(3) . . . . ?
C11 C10 C16 C18 11.2(3) . . . . ?
C11 C12 C19 C20 68.9(3) . . . . ?
C11 C12 C19 C21 -55.5(3) . . . . ?
C12 C7 C8 Nd1 64.53(18) . . . . ?
C12 C7 C8 C9 -2.6(3) . . . . ?
C12 C7 C8 C13 179.7(2) . . . . ?
C13 C8 C9 Nd1 -116.04(19) . . . . ?
C13 C8 C9 C10 175.4(2) . . . . ?
C16 C10 C11 Nd1 -124.7(2) . . . . ?
C16 C10 C11 C12 172.7(2) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C22 C23 C28 C29 103.9(2) . . . . ?
C22 C23 C28 C30 -131.3(2) . . . . ?
C22 C27 C34 C35 -145.9(2) . . . . ?
C22 C27 C34 C36 88.7(3) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
C23 C22 C27 C34 -178.4(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C23 C24 C25 C31 178.9(2) . . . . ?
C24 C23 C28 C29 -72.5(3) . . . . ?
C24 C23 C28 C30 52.3(3) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C24 C25 C31 C32 159.9(2) . . . . ?
C24 C25 C31 C33 -75.4(3) . . . . ?
C25 C26 C27 C22 -0.3(3) . . . . ?
C25 C26 C27 C34 177.4(2) . . . . ?
C26 C25 C31 C32 -21.3(4) . . . . ?
C26 C25 C31 C33 103.4(3) . . . . ?
C26 C27 C34 C35 36.4(3) . . . . ?
C26 C27 C34 C36 -89.0(3) . . . . ?
C27 C22 C23 C24 1.2(3) . . . . ?
C27 C22 C23 C28 -175.2(2) . . . . ?
C28 C23 C24 C25 175.5(2) . . . . ?
C31 C25 C26 C27 -178.2(2) . . . . ?
C37 C38 C39 Nd1 -45.6(4) . . . . ?
C37 C38 C39 C40 2.6(6) . . . . ?
C38 C37 C44 Nd1 48.5(4) . . . . ?
C38 C37 C44 C43 -2.8(6) . . . . ?
C38 C39 C40 Nd1 -48.6(4) . . . . ?
C38 C39 C40 C41 3.5(6) . . . . ?
C39 C40 C41 Nd1 -52.1(3) . . . . ?
C39 C40 C41 C42 -3.3(6) . . . . ?
C40 C41 C42 Nd1 -48.0(3) . . . . ?
C40 C41 C42 C43 -3.9(6) . . . . ?
C41 C42 C43 Nd1 -44.1(4) . . . . ?
C41 C42 C43 C44 5.2(6) . . . . ?
C42 C43 C44 Nd1 -50.0(4) . . . . ?
C42 C43 C44 C37 1.2(6) . . . . ?
C44 C37 C38 Nd1 -48.1(4) . . . . ?
C44 C37 C38 C39 -2.5(6) . . . . ?
C45 C46 C47 C48 -176.3(3) . . . . ?
C46 C47 C48 C49 -173.3(3) . . . . ?
C47 C48 C49 C50 -52.0(5) . . . . ?

_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_crs322
_database_code_depnum_ccdc_archive 'CCDC 2463799'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H57 La S'
_chemical_formula_sum            'C44 H57 La S'
_chemical_formula_weight         756.86
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5687(4)
_cell_length_b                   17.1846(5)
_cell_length_c                   16.8389(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.6820(10)
_cell_angle_gamma                90
_cell_volume                     3860.73(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0917 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.9244.
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    1.302
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 1.00 1.00 0.0860
-3.00 3.00 2.00 0.0870
-3.00 0.00 -2.00 0.0740
-3.00 -3.00 -2.00 0.0740
-3.00 -1.00 3.00 0.1530
-2.00 1.00 0.00 0.0770
-2.00 3.00 -1.00 0.0670
-2.00 -2.00 3.00 0.1840
-2.00 -3.00 -1.00 0.0790
-1.00 1.00 2.00 0.0970
-1.00 2.00 2.00 0.0960
-1.00 -2.00 -3.00 0.1020
-1.00 3.00 3.00 0.0940
-1.00 1.00 0.00 0.0750
-1.00 -3.00 -1.00 0.0960
-1.00 -2.00 -1.00 0.0820
-1.00 -3.00 2.00 0.1880
-1.00 -1.00 -3.00 0.0940
0.00 0.00 1.00 0.1550
1.00 1.00 3.00 0.1300
1.00 -2.00 -2.00 0.1330
1.00 2.00 3.00 0.1060
1.00 3.00 1.00 0.0770
1.00 3.00 -2.00 0.0820
1.00 1.00 -3.00 0.1290
1.00 0.00 0.00 0.0910
1.00 0.00 -3.00 0.1380
2.00 1.00 -1.00 0.1100
2.00 -3.00 -1.00 0.1030
2.00 -3.00 0.00 0.1180
3.00 3.00 -1.00 0.0870
3.00 -1.00 0.00 0.0890

_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            94116
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.166
_diffrn_reflns_theta_min         1.964
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Bruker IuS DIAMOND II'
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_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                13995
_reflns_number_total             14703
_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_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (XT)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         14703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0166
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+1.4203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C26(H26), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.07598(2) 0.31605(2) 0.67513(2) 0.01091(1) Uani 1 1 d . . . . .
S1 S 0.28591(2) 0.29402(2) 0.76327(2) 0.01626(4) Uani 1 1 d . . . . .
C1 C 0.34599(6) 0.24889(5) 0.70329(5) 0.01175(13) Uani 1 1 d . . . . .
C2 C 0.29115(6) 0.22119(5) 0.61855(5) 0.01131(12) Uani 1 1 d . . . . .
C3 C 0.33996(6) 0.18621(5) 0.57141(6) 0.01438(14) Uani 1 1 d . . . . .
H3 H 0.302093 0.168210 0.514149 0.017 Uiso 1 1 calc R U . . .
C4 C 0.44348(7) 0.17753(5) 0.60765(6) 0.01689(15) Uani 1 1 d . . . . .
H4 H 0.476425 0.152533 0.576077 0.020 Uiso 1 1 calc R U . . .
C5 C 0.49830(6) 0.20590(5) 0.69074(6) 0.01598(14) Uani 1 1 d . . . . .
H5 H 0.569162 0.200454 0.715308 0.019 Uiso 1 1 calc R U . . .
C6 C 0.45172(6) 0.24217(5) 0.73890(5) 0.01286(13) Uani 1 1 d . . . . .
C7 C 0.18053(6) 0.23409(4) 0.57605(5) 0.01032(12) Uani 1 1 d . . . . .
C8 C 0.14300(6) 0.30243(5) 0.52745(5) 0.01127(12) Uani 1 1 d . . . . .
C9 C 0.03881(6) 0.31257(5) 0.48455(5) 0.01163(13) Uani 1 1 d . . . . .
H9 H 0.014151 0.359404 0.453254 0.014 Uiso 1 1 calc R U . . .
C10 C -0.02990(6) 0.25658(5) 0.48607(5) 0.01122(12) Uani 1 1 d . . . . .
C11 C 0.00945(6) 0.18994(5) 0.53689(5) 0.01245(13) Uani 1 1 d . . . . .
H11 H -0.035671 0.151754 0.540856 0.015 Uiso 1 1 calc R U . . .
C12 C 0.11261(6) 0.17772(4) 0.58189(5) 0.01112(12) Uani 1 1 d . . . . .
C13 C 0.21160(6) 0.36618(5) 0.52024(6) 0.01612(14) Uani 1 1 d . . . . .
H13 H 0.282424 0.348735 0.552673 0.019 Uiso 1 1 calc R U . . .
C14 C 0.19521(7) 0.37912(6) 0.42553(6) 0.02085(17) Uani 1 1 d . . . . .
H14A H 0.208039 0.330500 0.401332 0.031 Uiso 1 1 calc R U . . .
H14B H 0.241200 0.419497 0.422497 0.031 Uiso 1 1 calc R U . . .
H14C H 0.125899 0.395658 0.392151 0.031 Uiso 1 1 calc R U . . .
C15 C 0.19685(8) 0.44179(6) 0.56204(6) 0.02276(18) Uani 1 1 d . . . . .
H15A H 0.127418 0.459514 0.532115 0.034 Uiso 1 1 calc R U . . .
H15B H 0.242411 0.481776 0.557423 0.034 Uiso 1 1 calc R U . . .
H15C H 0.211283 0.432394 0.623314 0.034 Uiso 1 1 calc R U . . .
C16 C -0.14265(6) 0.26516(5) 0.43486(5) 0.01425(14) Uani 1 1 d . . . . .
H16 H -0.173625 0.269435 0.477996 0.017 Uiso 1 1 calc R U . . .
C17 C -0.18791(7) 0.19309(6) 0.37926(6) 0.01894(16) Uani 1 1 d . . . . .
H17A H -0.160330 0.187617 0.335198 0.028 Uiso 1 1 calc R U . . .
H17B H -0.260884 0.198841 0.350787 0.028 Uiso 1 1 calc R U . . .
H17C H -0.171459 0.146722 0.416258 0.028 Uiso 1 1 calc R U . . .
C18 C -0.17219(7) 0.33827(6) 0.37847(6) 0.02011(16) Uani 1 1 d . . . . .
H18A H -0.147440 0.384407 0.415100 0.030 Uiso 1 1 calc R U . . .
H18B H -0.245362 0.340961 0.348717 0.030 Uiso 1 1 calc R U . . .
H18C H -0.142717 0.336315 0.335443 0.030 Uiso 1 1 calc R U . . .
C19 C 0.15166(6) 0.10408(5) 0.63471(6) 0.01555(14) Uani 1 1 d . . . . .
H19 H 0.220406 0.115421 0.679236 0.019 Uiso 1 1 calc R U . . .
C20 C 0.16115(9) 0.03971(6) 0.57583(8) 0.0272(2) Uani 1 1 d . . . . .
H20A H 0.094935 0.028273 0.530487 0.041 Uiso 1 1 calc R U . . .
H20B H 0.188364 -0.007281 0.610239 0.041 Uiso 1 1 calc R U . . .
H20C H 0.206225 0.056853 0.549006 0.041 Uiso 1 1 calc R U . . .
C21 C 0.08770(8) 0.07669(7) 0.68261(7) 0.0266(2) Uani 1 1 d . . . . .
H21A H 0.076991 0.120166 0.715588 0.040 Uiso 1 1 calc R U . . .
H21B H 0.122304 0.034386 0.722398 0.040 Uiso 1 1 calc R U . . .
H21C H 0.022849 0.058006 0.640490 0.040 Uiso 1 1 calc R U . . .
C22 C 0.51327(6) 0.27961(5) 0.82402(5) 0.01316(13) Uani 1 1 d . . . . .
C23 C 0.54721(6) 0.23734(5) 0.90196(5) 0.01430(14) Uani 1 1 d . . . . .
C24 C 0.60063(6) 0.27646(5) 0.97964(5) 0.01545(14) Uani 1 1 d . . . . .
H24 H 0.623248 0.248088 1.032476 0.019 Uiso 1 1 calc R U . . .
C25 C 0.62181(6) 0.35553(5) 0.98223(5) 0.01528(14) Uani 1 1 d . . . . .
C26 C 0.58959(6) 0.39602(5) 0.90412(6) 0.01643(14) Uani 1 1 d . . . . .
H26 H 0.605038 0.449778 0.904717 0.020 Uiso 1 1 calc R U . . .
C27 C 0.53512(6) 0.35957(5) 0.82492(5) 0.01478(14) Uani 1 1 d . . . . .
C28 C 0.52284(7) 0.15154(5) 0.90443(6) 0.01898(16) Uani 1 1 d . . . . .
H28 H 0.500817 0.130589 0.844192 0.023 Uiso 1 1 calc R U . . .
C29 C 0.61252(7) 0.10362(6) 0.96302(7) 0.02164(17) Uani 1 1 d . . . . .
H29A H 0.668534 0.111400 0.945677 0.032 Uiso 1 1 calc R U . . .
H29B H 0.594245 0.048395 0.957720 0.032 Uiso 1 1 calc R U . . .
H29C H 0.632454 0.120252 1.023325 0.032 Uiso 1 1 calc R U . . .
C30 C 0.43627(9) 0.14156(8) 0.93233(13) 0.0476(4) Uani 1 1 d . . . . .
H30A H 0.455444 0.162488 0.990958 0.071 Uiso 1 1 calc R U . . .
H30B H 0.420185 0.086154 0.931981 0.071 Uiso 1 1 calc R U . . .
H30C H 0.377443 0.169617 0.892021 0.071 Uiso 1 1 calc R U . . .
C31 C 0.68291(7) 0.39433(6) 1.06831(6) 0.01801(15) Uani 1 1 d . . . . .
H31 H 0.677286 0.361411 1.115130 0.022 Uiso 1 1 calc R U . . .
C32 C 0.79339(7) 0.39606(6) 1.08248(6) 0.01998(16) Uani 1 1 d . . . . .
H32A H 0.815096 0.343461 1.075523 0.030 Uiso 1 1 calc R U . . .
H32B H 0.833875 0.414947 1.141113 0.030 Uiso 1 1 calc R U . . .
H32C H 0.801964 0.430868 1.039863 0.030 Uiso 1 1 calc R U . . .
C33 C 0.64607(8) 0.47592(7) 1.07679(7) 0.0277(2) Uani 1 1 d . . . . .
H33A H 0.653904 0.510293 1.033495 0.042 Uiso 1 1 calc R U . . .
H33B H 0.685472 0.496208 1.135019 0.042 Uiso 1 1 calc R U . . .
H33C H 0.575203 0.473562 1.067291 0.042 Uiso 1 1 calc R U . . .
C34 C 0.50138(7) 0.40720(5) 0.74181(6) 0.01878(16) Uani 1 1 d . . . . .
H34 H 0.452100 0.374867 0.694461 0.023 Uiso 1 1 calc R U . . .
C35 C 0.58863(10) 0.42448(11) 0.71646(9) 0.0475(4) Uani 1 1 d . . . . .
H35A H 0.564083 0.453049 0.661474 0.071 Uiso 1 1 calc R U . . .
H35B H 0.619254 0.375473 0.709863 0.071 Uiso 1 1 calc R U . . .
H35C H 0.638676 0.456021 0.761759 0.071 Uiso 1 1 calc R U . . .
C36 C 0.44801(11) 0.48180(7) 0.74764(8) 0.0337(2) Uani 1 1 d . . . . .
H36A H 0.495710 0.516726 0.790450 0.051 Uiso 1 1 calc R U . . .
H36B H 0.393339 0.469292 0.765354 0.051 Uiso 1 1 calc R U . . .
H36C H 0.420621 0.507404 0.690857 0.051 Uiso 1 1 calc R U . . .
C37 C 0.00221(8) 0.28177(7) 0.79283(6) 0.02260(18) Uani 1 1 d . . . . .
H37 H 0.009085 0.234973 0.824762 0.027 Uiso 1 1 calc R U . . .
C38 C 0.07933(7) 0.33563(7) 0.83536(6) 0.02166(17) Uani 1 1 d . . . . .
H38 H 0.122217 0.319023 0.891991 0.026 Uiso 1 1 calc R U . . .
C39 C 0.10782(8) 0.40806(6) 0.81388(6) 0.02298(18) Uani 1 1 d . . . . .
H39 H 0.165016 0.428949 0.859735 0.028 Uiso 1 1 calc R U . . .
C40 C 0.07207(9) 0.45733(6) 0.74067(7) 0.02562(19) Uani 1 1 d . . . . .
H40 H 0.113685 0.501458 0.746921 0.031 Uiso 1 1 calc R U . . .
C41 C -0.01154(9) 0.45586(6) 0.66024(7) 0.0271(2) Uani 1 1 d . . . . .
H41 H -0.011944 0.498048 0.623636 0.033 Uiso 1 1 calc R U . . .
C42 C -0.09464(8) 0.40591(7) 0.62193(6) 0.0259(2) Uani 1 1 d . . . . .
H42 H -0.141506 0.425081 0.567945 0.031 Uiso 1 1 calc R U . . .
C43 C -0.12446(7) 0.33469(7) 0.64464(6) 0.02442(19) Uani 1 1 d . . . . .
H43 H -0.188122 0.318296 0.603576 0.029 Uiso 1 1 calc R U . . .
C44 C -0.08289(7) 0.28165(7) 0.71354(6) 0.02380(19) Uani 1 1 d . . . . .
H44 H -0.120836 0.235057 0.704627 0.029 Uiso 1 1 calc R U . . .


_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 2.8379(2) . ?
La1 C7 3.0215(8) . ?
La1 C8 3.0238(8) . ?
La1 C9 3.0332(8) . ?
La1 C10 3.1007(8) . ?
La1 C11 3.0401(8) . ?
La1 C12 3.0124(8) . ?
La1 C37 2.6723(9) . ?
La1 C38 2.6999(9) . ?
La1 C39 2.7024(9) . ?
La1 C40 2.6768(10) . ?
La1 C41 2.6841(10) . ?
La1 C42 2.7526(9) . ?
La1 C43 2.7729(9) . ?
La1 C44 2.7069(10) . ?
S1 C1 1.7601(8) . ?
C1 C2 1.4089(11) . ?
C1 C6 1.4154(11) . ?
C2 C3 1.3967(11) . ?
C2 C7 1.4940(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.3891(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.3913(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.3960(12) . ?
C6 C22 1.4966(11) . ?
C7 C8 1.4101(11) . ?
C7 C12 1.4161(11) . ?
C8 C9 1.4055(11) . ?
C8 C13 1.5203(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.3962(11) . ?
C10 C11 1.4064(11) . ?
C10 C16 1.5250(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.4008(11) . ?
C12 C19 1.5198(11) . ?
C13 H13 1.0000 . ?
C13 C14 1.5309(13) . ?
C13 C15 1.5334(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.5327(12) . ?
C16 C18 1.5288(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.5284(14) . ?
C19 C21 1.5310(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.4046(12) . ?
C22 C27 1.4093(12) . ?
C23 C24 1.3968(12) . ?
C23 C28 1.5211(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.3901(13) . ?
C25 C26 1.3922(12) . ?
C25 C31 1.5170(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.3966(12) . ?
C27 C34 1.5223(12) . ?
C28 H28 1.0000 . ?
C28 C29 1.5241(13) . ?
C28 C30 1.5221(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.5297(13) . ?
C31 C33 1.5283(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.5238(16) . ?
C34 C36 1.5229(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.4091(14) . ?
C37 C44 1.4107(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.4047(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.4113(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.4118(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.4112(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.4022(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.4069(16) . ?
C44 H44 0.9500 . ?

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 C7 63.267(15) . . ?
S1 La1 C8 77.502(15) . . ?
S1 La1 C9 104.335(16) . . ?
S1 La1 C10 118.696(15) . . ?
S1 La1 C11 104.507(16) . . ?
S1 La1 C12 77.757(16) . . ?
C7 La1 C8 26.98(2) . . ?
C7 La1 C9 47.30(2) . . ?
C7 La1 C10 55.43(2) . . ?
C7 La1 C11 47.25(2) . . ?
C8 La1 C9 26.83(2) . . ?
C8 La1 C10 47.30(2) . . ?
C8 La1 C11 54.83(2) . . ?
C9 La1 C10 26.28(2) . . ?
C9 La1 C11 46.31(2) . . ?
C11 La1 C10 26.46(2) . . ?
C12 La1 C7 27.15(2) . . ?
C12 La1 C8 47.69(2) . . ?
C12 La1 C9 55.01(2) . . ?
C12 La1 C10 47.46(2) . . ?
C12 La1 C11 26.76(2) . . ?
C37 La1 S1 104.64(2) . . ?
C37 La1 C7 138.49(3) . . ?
C37 La1 C8 162.14(3) . . ?
C37 La1 C9 145.72(3) . . ?
C37 La1 C10 120.42(3) . . ?
C37 La1 C11 108.13(3) . . ?
C37 La1 C12 114.89(3) . . ?
C37 La1 C38 30.41(3) . . ?
C37 La1 C39 57.88(3) . . ?
C37 La1 C40 79.21(3) . . ?
C37 La1 C41 87.09(4) . . ?
C37 La1 C42 77.61(3) . . ?
C37 La1 C43 57.01(3) . . ?
C37 La1 C44 30.40(3) . . ?
C38 La1 S1 84.89(2) . . ?
C38 La1 C7 143.05(3) . . ?
C38 La1 C8 161.68(3) . . ?
C38 La1 C9 169.64(3) . . ?
C38 La1 C10 150.34(3) . . ?
C38 La1 C11 136.57(3) . . ?
C38 La1 C12 133.11(3) . . ?
C38 La1 C39 30.14(3) . . ?
C38 La1 C42 84.65(3) . . ?
C38 La1 C43 76.45(3) . . ?
C38 La1 C44 57.48(3) . . ?
C39 La1 S1 81.44(2) . . ?
C39 La1 C7 143.19(3) . . ?
C39 La1 C8 139.14(3) . . ?
C39 La1 C9 145.28(3) . . ?
C39 La1 C10 157.27(3) . . ?
C39 La1 C11 166.00(3) . . ?
C39 La1 C12 155.16(3) . . ?
C39 La1 C42 76.83(3) . . ?
C39 La1 C43 83.96(3) . . ?
C39 La1 C44 77.74(3) . . ?
C40 La1 S1 95.87(2) . . ?
C40 La1 C7 138.53(3) . . ?
C40 La1 C8 118.47(3) . . ?
C40 La1 C9 115.45(3) . . ?
C40 La1 C10 129.65(3) . . ?
C40 La1 C11 155.39(3) . . ?
C40 La1 C12 165.50(3) . . ?
C40 La1 C38 57.98(3) . . ?
C40 La1 C39 30.42(3) . . ?
C40 La1 C41 30.54(3) . . ?
C40 La1 C42 57.28(3) . . ?
C40 La1 C43 77.08(3) . . ?
C40 La1 C44 86.43(4) . . ?
C41 La1 S1 122.69(3) . . ?
C41 La1 C7 133.76(3) . . ?
C41 La1 C8 106.90(3) . . ?
C41 La1 C9 92.44(3) . . ?
C41 La1 C10 100.22(3) . . ?
C41 La1 C11 124.97(3) . . ?
C41 La1 C12 146.58(3) . . ?
C41 La1 C38 78.41(3) . . ?
C41 La1 C39 57.80(3) . . ?
C41 La1 C42 30.06(4) . . ?
C41 La1 C43 56.90(4) . . ?
C41 La1 C44 78.36(4) . . ?
C42 La1 S1 152.59(3) . . ?
C42 La1 C7 132.18(3) . . ?
C42 La1 C8 108.87(3) . . ?
C42 La1 C9 84.99(3) . . ?
C42 La1 C10 80.73(3) . . ?
C42 La1 C11 100.50(3) . . ?
C42 La1 C12 126.79(3) . . ?
C42 La1 C43 29.40(4) . . ?
C43 La1 S1 161.05(2) . . ?
C43 La1 C7 132.73(3) . . ?
C43 La1 C8 121.37(2) . . ?
C43 La1 C9 94.54(3) . . ?
C43 La1 C10 78.19(2) . . ?
C43 La1 C11 87.27(3) . . ?
C43 La1 C12 112.86(3) . . ?
C44 La1 S1 133.72(2) . . ?
C44 La1 C7 134.36(3) . . ?
C44 La1 C8 140.28(3) . . ?
C44 La1 C9 116.24(3) . . ?
C44 La1 C10 93.03(3) . . ?
C44 La1 C11 89.26(3) . . ?
C44 La1 C12 107.44(3) . . ?
C44 La1 C42 56.86(4) . . ?
C44 La1 C43 29.72(3) . . ?
C1 S1 La1 116.01(3) . . ?
C2 C1 S1 121.31(6) . . ?
C2 C1 C6 118.65(7) . . ?
C6 C1 S1 120.01(6) . . ?
C1 C2 C7 119.92(7) . . ?
C3 C2 C1 120.66(7) . . ?
C3 C2 C7 119.28(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.49(8) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.18(8) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.60(8) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C22 120.15(7) . . ?
C5 C6 C1 119.37(7) . . ?
C5 C6 C22 120.27(7) . . ?
C2 C7 La1 119.38(5) . . ?
C8 C7 La1 76.60(4) . . ?
C8 C7 C2 119.59(7) . . ?
C8 C7 C12 119.42(7) . . ?
C12 C7 La1 76.07(4) . . ?
C12 C7 C2 120.97(7) . . ?
C7 C8 La1 76.42(4) . . ?
C7 C8 C13 122.17(7) . . ?
C9 C8 La1 76.96(5) . . ?
C9 C8 C7 119.24(7) . . ?
C9 C8 C13 118.59(7) . . ?
C13 C8 La1 116.72(5) . . ?
La1 C9 H9 115.9 . . ?
C8 C9 La1 76.21(5) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 La1 79.56(5) . . ?
C10 C9 C8 122.65(7) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 La1 74.16(4) . . ?
C9 C10 C11 116.89(7) . . ?
C9 C10 C16 122.71(7) . . ?
C11 C10 La1 74.37(4) . . ?
C11 C10 C16 120.40(7) . . ?
C16 C10 La1 121.83(5) . . ?
La1 C11 H11 117.1 . . ?
C10 C11 La1 79.18(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 La1 75.51(4) . . ?
C12 C11 C10 122.53(7) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 La1 76.79(4) . . ?
C7 C12 C19 120.17(7) . . ?
C11 C12 La1 77.73(5) . . ?
C11 C12 C7 119.19(7) . . ?
C11 C12 C19 120.63(7) . . ?
C19 C12 La1 117.07(5) . . ?
C8 C13 H13 107.9 . . ?
C8 C13 C14 110.81(7) . . ?
C8 C13 C15 110.86(7) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 111.29(7) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 107.1 . . ?
C10 C16 C17 111.63(7) . . ?
C10 C16 C18 113.66(7) . . ?
C17 C16 H16 107.1 . . ?
C18 C16 H16 107.1 . . ?
C18 C16 C17 109.88(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19 107.6 . . ?
C12 C19 C20 109.46(7) . . ?
C12 C19 C21 113.60(7) . . ?
C20 C19 H19 107.6 . . ?
C20 C19 C21 110.61(8) . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C6 121.54(7) . . ?
C23 C22 C27 120.07(7) . . ?
C27 C22 C6 118.37(7) . . ?
C22 C23 C28 121.90(7) . . ?
C24 C23 C22 118.73(8) . . ?
C24 C23 C28 119.30(8) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.21(8) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 118.19(8) . . ?
C24 C25 C31 119.82(8) . . ?
C26 C25 C31 121.93(8) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.65(8) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C34 121.76(7) . . ?
C26 C27 C22 119.12(8) . . ?
C26 C27 C34 119.12(8) . . ?
C23 C28 H28 107.7 . . ?
C23 C28 C29 113.12(7) . . ?
C23 C28 C30 110.43(9) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 109.91(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31 107.6 . . ?
C25 C31 C32 109.53(7) . . ?
C25 C31 C33 113.53(8) . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C33 C31 C32 110.77(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34 107.3 . . ?
C27 C34 C35 111.38(8) . . ?
C27 C34 C36 112.21(8) . . ?
C35 C34 H34 107.3 . . ?
C36 C34 H34 107.3 . . ?
C36 C34 C35 111.04(11) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
La1 C37 H37 128.6 . . ?
C38 C37 La1 75.88(5) . . ?
C38 C37 H37 112.8 . . ?
C38 C37 C44 134.45(10) . . ?
C44 C37 La1 76.16(5) . . ?
C44 C37 H37 112.8 . . ?
La1 C38 H38 134.9 . . ?
C37 C38 La1 73.71(5) . . ?
C37 C38 H38 112.4 . . ?
C39 C38 La1 75.03(5) . . ?
C39 C38 C37 135.15(9) . . ?
C39 C38 H38 112.4 . . ?
La1 C39 H39 135.5 . . ?
C38 C39 La1 74.83(5) . . ?
C38 C39 H39 112.3 . . ?
C38 C39 C40 135.47(9) . . ?
C40 C39 La1 73.79(5) . . ?
C40 C39 H39 112.3 . . ?
La1 C40 H40 130.6 . . ?
C39 C40 La1 75.79(6) . . ?
C39 C40 H40 112.8 . . ?
C39 C40 C41 134.49(11) . . ?
C41 C40 La1 75.02(6) . . ?
C41 C40 H40 112.8 . . ?
La1 C41 H41 128.5 . . ?
C40 C41 La1 74.45(6) . . ?
C40 C41 H41 112.8 . . ?
C42 C41 La1 77.66(6) . . ?
C42 C41 C40 134.47(11) . . ?
C42 C41 H41 112.8 . . ?
La1 C42 H42 135.6 . . ?
C41 C42 La1 72.28(5) . . ?
C41 C42 H42 112.4 . . ?
C43 C42 La1 76.10(5) . . ?
C43 C42 C41 135.17(9) . . ?
C43 C42 H42 112.4 . . ?
La1 C43 H43 138.4 . . ?
C42 C43 La1 74.50(5) . . ?
C42 C43 H43 112.3 . . ?
C42 C43 C44 135.44(9) . . ?
C44 C43 La1 72.54(5) . . ?
C44 C43 H43 112.3 . . ?
La1 C44 H44 130.2 . . ?
C37 C44 La1 73.44(5) . . ?
C37 C44 H44 112.7 . . ?
C43 C44 La1 77.74(6) . . ?
C43 C44 C37 134.68(10) . . ?
C43 C44 H44 112.7 . . ?

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 C1 C2 -3.91(8) . . . . ?
La1 S1 C1 C6 173.96(6) . . . . ?
La1 C7 C8 C9 -66.34(7) . . . . ?
La1 C7 C8 C13 113.24(7) . . . . ?
La1 C7 C12 C11 67.59(7) . . . . ?
La1 C7 C12 C19 -113.84(7) . . . . ?
La1 C8 C9 C10 -67.74(7) . . . . ?
La1 C8 C13 C14 -149.43(6) . . . . ?
La1 C8 C13 C15 -25.34(8) . . . . ?
La1 C9 C10 C11 -62.75(7) . . . . ?
La1 C9 C10 C16 117.99(7) . . . . ?
La1 C10 C11 C12 -64.91(7) . . . . ?
La1 C10 C16 C17 -140.98(6) . . . . ?
La1 C10 C16 C18 94.05(7) . . . . ?
La1 C11 C12 C7 -67.08(7) . . . . ?
La1 C11 C12 C19 114.36(7) . . . . ?
La1 C12 C19 C20 177.54(6) . . . . ?
La1 C12 C19 C21 53.36(9) . . . . ?
La1 C37 C38 C39 47.52(12) . . . . ?
La1 C37 C44 C43 -52.73(12) . . . . ?
La1 C38 C39 C40 46.52(12) . . . . ?
La1 C39 C40 C41 51.50(12) . . . . ?
La1 C40 C41 C42 54.26(12) . . . . ?
La1 C41 C42 C43 47.24(12) . . . . ?
La1 C42 C43 C44 43.50(12) . . . . ?
La1 C43 C44 C37 51.31(11) . . . . ?
S1 C1 C2 C3 179.35(6) . . . . ?
S1 C1 C2 C7 3.61(11) . . . . ?
S1 C1 C6 C5 179.69(7) . . . . ?
S1 C1 C6 C22 -5.51(11) . . . . ?
C1 C2 C3 C4 0.56(13) . . . . ?
C1 C2 C7 La1 -1.56(10) . . . . ?
C1 C2 C7 C8 89.24(9) . . . . ?
C1 C2 C7 C12 -92.46(9) . . . . ?
C1 C6 C22 C23 97.02(10) . . . . ?
C1 C6 C22 C27 -81.61(10) . . . . ?
C2 C1 C6 C5 -2.38(12) . . . . ?
C2 C1 C6 C22 172.42(7) . . . . ?
C2 C3 C4 C5 -1.61(13) . . . . ?
C2 C7 C8 La1 -116.41(7) . . . . ?
C2 C7 C8 C9 177.25(7) . . . . ?
C2 C7 C8 C13 -3.17(11) . . . . ?
C2 C7 C12 La1 116.15(7) . . . . ?
C2 C7 C12 C11 -176.27(7) . . . . ?
C2 C7 C12 C19 2.31(11) . . . . ?
C3 C2 C7 La1 -177.35(6) . . . . ?
C3 C2 C7 C8 -86.55(10) . . . . ?
C3 C2 C7 C12 91.75(10) . . . . ?
C3 C4 C5 C6 0.65(14) . . . . ?
C4 C5 C6 C1 1.36(13) . . . . ?
C4 C5 C6 C22 -173.42(8) . . . . ?
C5 C6 C22 C23 -88.23(10) . . . . ?
C5 C6 C22 C27 93.14(10) . . . . ?
C6 C1 C2 C3 1.45(12) . . . . ?
C6 C1 C2 C7 -174.29(7) . . . . ?
C6 C22 C23 C24 -177.23(8) . . . . ?
C6 C22 C23 C28 -0.44(12) . . . . ?
C6 C22 C27 C26 177.86(8) . . . . ?
C6 C22 C27 C34 -2.46(12) . . . . ?
C7 C2 C3 C4 176.32(8) . . . . ?
C7 C8 C9 La1 66.05(7) . . . . ?
C7 C8 C9 C10 -1.69(12) . . . . ?
C7 C8 C13 C14 120.22(8) . . . . ?
C7 C8 C13 C15 -115.69(9) . . . . ?
C7 C12 C19 C20 -92.45(9) . . . . ?
C7 C12 C19 C21 143.37(8) . . . . ?
C8 C7 C12 La1 -65.55(7) . . . . ?
C8 C7 C12 C11 2.04(11) . . . . ?
C8 C7 C12 C19 -179.39(7) . . . . ?
C8 C9 C10 La1 66.05(7) . . . . ?
C8 C9 C10 C11 3.31(12) . . . . ?
C8 C9 C10 C16 -175.96(7) . . . . ?
C9 C8 C13 C14 -60.20(10) . . . . ?
C9 C8 C13 C15 63.89(10) . . . . ?
C9 C10 C11 La1 62.63(7) . . . . ?
C9 C10 C11 C12 -2.28(12) . . . . ?
C9 C10 C16 C17 128.06(8) . . . . ?
C9 C10 C16 C18 3.09(11) . . . . ?
C10 C11 C12 La1 66.75(7) . . . . ?
C10 C11 C12 C7 -0.33(12) . . . . ?
C10 C11 C12 C19 -178.90(7) . . . . ?
C11 C10 C16 C17 -51.18(10) . . . . ?
C11 C10 C16 C18 -176.15(8) . . . . ?
C11 C12 C19 C20 86.10(10) . . . . ?
C11 C12 C19 C21 -38.08(11) . . . . ?
C12 C7 C8 La1 65.26(6) . . . . ?
C12 C7 C8 C9 -1.08(11) . . . . ?
C12 C7 C8 C13 178.50(7) . . . . ?
C13 C8 C9 La1 -113.54(7) . . . . ?
C13 C8 C9 C10 178.72(8) . . . . ?
C16 C10 C11 La1 -118.08(7) . . . . ?
C16 C10 C11 C12 177.00(7) . . . . ?
C22 C23 C24 C25 -0.45(13) . . . . ?
C22 C23 C28 C29 136.38(9) . . . . ?
C22 C23 C28 C30 -99.97(12) . . . . ?
C22 C27 C34 C35 -105.03(12) . . . . ?
C22 C27 C34 C36 129.78(10) . . . . ?
C23 C22 C27 C26 -0.80(12) . . . . ?
C23 C22 C27 C34 178.89(8) . . . . ?
C23 C24 C25 C26 -1.04(13) . . . . ?
C23 C24 C25 C31 -178.12(8) . . . . ?
C24 C23 C28 C29 -46.85(12) . . . . ?
C24 C23 C28 C30 76.80(12) . . . . ?
C24 C25 C26 C27 1.65(13) . . . . ?
C24 C25 C31 C32 94.49(10) . . . . ?
C24 C25 C31 C33 -141.12(9) . . . . ?
C25 C26 C27 C22 -0.75(13) . . . . ?
C25 C26 C27 C34 179.55(8) . . . . ?
C26 C25 C31 C32 -82.47(11) . . . . ?
C26 C25 C31 C33 41.91(12) . . . . ?
C26 C27 C34 C35 74.66(13) . . . . ?
C26 C27 C34 C36 -50.54(12) . . . . ?
C27 C22 C23 C24 1.38(12) . . . . ?
C27 C22 C23 C28 178.17(8) . . . . ?
C28 C23 C24 C25 -177.33(8) . . . . ?
C31 C25 C26 C27 178.66(8) . . . . ?
C37 C38 C39 La1 -47.12(12) . . . . ?
C37 C38 C39 C40 -0.6(2) . . . . ?
C38 C37 C44 La1 53.59(11) . . . . ?
C38 C37 C44 C43 0.9(2) . . . . ?
C38 C39 C40 La1 -46.83(12) . . . . ?
C38 C39 C40 C41 4.7(2) . . . . ?
C39 C40 C41 La1 -51.76(12) . . . . ?
C39 C40 C41 C42 2.5(2) . . . . ?
C40 C41 C42 La1 -53.18(12) . . . . ?
C40 C41 C42 C43 -5.9(2) . . . . ?
C41 C42 C43 La1 -46.09(12) . . . . ?
C41 C42 C43 C44 -2.6(2) . . . . ?
C42 C43 C44 La1 -44.06(12) . . . . ?
C42 C43 C44 C37 7.3(2) . . . . ?
C44 C37 C38 La1 -53.68(11) . . . . ?
C44 C37 C38 C39 -6.2(2) . . . . ?

_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_mrl47
_database_code_depnum_ccdc_archive 'CCDC 2432906'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_mrl47               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.9 Ratio
RESPONSE: An attempt was made to resolve this issue by modeling the disorder; the model was not improved.
;
# Added during the CSD deposition process: Friday 19 December 2025 06:24 PM
# end Validation Reply Form

_audit_creation_date             2025-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H147 La S3'
_chemical_formula_sum            'C108 H147 La S3'
_chemical_formula_weight         1680.34
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.8533(10)
_cell_length_b                   44.125(3)
_cell_length_c                   16.4431(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.2320(10)
_cell_angle_gamma                90
_cell_volume                     10605.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100.11
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0377 before and 0.0352 after correction.
The Ratio of minimum to maximum transmission is 0.9270.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0750
0.00 1.00 0.00 0.0810
-2.00 0.00 -1.00 0.0450
2.00 1.00 2.00 0.0280
-1.00 2.00 -2.00 0.0310
0.00 -2.00 1.00 0.0720
0.00 2.00 -1.00 0.0530
-1.00 -2.00 2.00 0.0670
1.00 2.00 -2.00 0.0430
0.00 -1.00 -1.00 0.0380
2.00 -1.00 -2.00 0.0430
-1.00 1.00 1.00 0.0520

_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.084
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            142360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.540
_diffrn_reflns_theta_min         1.671
_diffrn_ambient_temperature      100.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Bruker IuS'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                23110
_reflns_number_total             32455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (XT)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1431
_refine_ls_number_reflns         32455
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+5.1548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          SQUEEZE
_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
2. Restrained distances
 C57-C55
 1.55 with sigma of 0.02
 C57A-C55
 1.55 with sigma of 0.02
 C65A-C64 = C65-C64
 1.55 with sigma of 0.02
 C57-C55 \\sim C57A-C55
 with sigma of 0.02
 C65A-C64 \\sim C65-C64
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C69 \\sim C67 \\sim C68A \\sim C68: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C66 \\sim C64 \\sim C65A \\sim C65: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
4. Others
 Fixed Sof: H64(0.5) H64A(0.5) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) H55(0.5)
 H55A(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) H67(0.6) H67A(0.4) C68(0.6)
 H68A(0.6) H68B(0.6) H68C(0.6) C68A(0.4) H68D(0.4) H68E(0.4) H68F(0.4)
 C65A(0.5) H65D(0.5) H65E(0.5) H65F(0.5) C57A(0.5) H57D(0.5) H57E(0.5) H57F(0.5)
5.a Ternary CH refined with riding coordinates:
 C88(H88), C103(H103), C64(H64), C64(H64A), C55(H55), C55(H55A), C67(H67),
 C67(H67A)
5.b Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C), C29(H29A,H29B,H29C), C54(H54A,H54B,H54C), C33(H33A,H33B,
 H33C), C15(H15A,H15B,H15C), C72(H72A,H72B,H72C), C108(H10A,H10B,H10C),
 C102(H10J,H10K,H10L), C104(H10M,H10N,H10O), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C105(H10P,H10Q,H10R), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C68A(H68D,H68E,H68F), C65A(H65D,H65E,
 H65F), C57A(H57D,H57E,H57F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.56478(2) 0.62397(2) 0.42834(2) 0.01362(4) Uani 1 1 d . . . . .
S3 S 0.51709(4) 0.62598(2) 0.58779(3) 0.01652(11) Uani 1 1 d . . . . .
S1 S 0.75335(4) 0.63989(2) 0.43180(4) 0.01608(11) Uani 1 1 d . . . . .
S2 S 0.42763(4) 0.60581(2) 0.29496(4) 0.01983(12) Uani 1 1 d . . . . .
C83 C 0.49954(16) 0.54944(5) 0.39856(14) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.85745(15) 0.70751(5) 0.44954(14) 0.0147(4) Uani 1 1 d . . . . .
C6 C 0.88394(15) 0.63297(5) 0.33188(13) 0.0139(4) Uani 1 1 d . . . . .
C73 C 0.54366(15) 0.59444(5) 0.65405(14) 0.0157(4) Uani 1 1 d . . . . .
C24 C 0.82042(16) 0.55294(5) 0.26051(15) 0.0173(5) Uani 1 1 d . . . . .
C78 C 0.53354(15) 0.59642(5) 0.73769(14) 0.0157(4) Uani 1 1 d . . . . .
C80 C 0.66104(15) 0.56647(5) 0.50456(14) 0.0155(4) Uani 1 1 d . . . . .
C82 C 0.58082(16) 0.55107(5) 0.36637(14) 0.0159(4) Uani 1 1 d . . . . .
C23 C 0.82073(15) 0.58461(5) 0.26222(14) 0.0159(4) Uani 1 1 d . . . . .
C22 C 0.87067(15) 0.59932(5) 0.33134(14) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.87615(15) 0.68343(5) 0.38958(14) 0.0146(4) Uani 1 1 d . . . . .
C81 C 0.65913(16) 0.56072(5) 0.41986(15) 0.0158(4) Uani 1 1 d . . . . .
C74 C 0.57486(15) 0.56707(5) 0.62551(14) 0.0154(4) Uani 1 1 d . . . . .
C45 C 0.57652(16) 0.68894(5) 0.37918(15) 0.0169(5) Uani 1 1 d . . . . .
C91 C 0.40817(16) 0.54988(5) 0.51338(15) 0.0176(5) Uani 1 1 d . . . . .
C25 C 0.86858(16) 0.53563(5) 0.32500(14) 0.0163(4) Uani 1 1 d . . . . .
C4 C 0.98477(16) 0.67247(5) 0.29807(15) 0.0184(5) Uani 1 1 d . . . . .
C5 C 0.95373(16) 0.64291(5) 0.29127(14) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.84049(14) 0.65354(5) 0.37924(13) 0.0133(4) Uani 1 1 d . . . . .
C8 C 0.89675(15) 0.70472(5) 0.53380(14) 0.0157(4) Uani 1 1 d . . . . .
C85 C 0.75480(16) 0.57224(5) 0.55754(15) 0.0170(4) Uani 1 1 d . . . . .
C84 C 0.49680(15) 0.55522(5) 0.48140(14) 0.0152(4) Uani 1 1 d . . . . .
C12 C 0.82097(15) 0.73585(5) 0.41964(14) 0.0148(4) Uani 1 1 d . . . . .
C79 C 0.57845(15) 0.56355(5) 0.53541(14) 0.0146(4) Uani 1 1 d . . . . .
C49 C 0.51626(17) 0.67574(5) 0.22978(14) 0.0180(5) Uani 1 1 d . . . . .
C88 C 0.58864(17) 0.53875(5) 0.28148(14) 0.0189(5) Uani 1 1 d . . . . .
H88 H 0.637104 0.550638 0.260552 0.023 Uiso 1 1 calc R U . . .
C28 C 0.77599(17) 0.60212(6) 0.18615(15) 0.0193(5) Uani 1 1 d . . . . .
C75 C 0.59738(17) 0.54254(6) 0.67851(15) 0.0196(5) Uani 1 1 d . . . . .
C3 C 0.94697(16) 0.69199(5) 0.34846(15) 0.0179(5) Uani 1 1 d . . . . .
C13 C 0.94148(17) 0.67509(5) 0.56819(15) 0.0186(5) Uani 1 1 d . . . . .
C87 C 0.75953(17) 0.59524(6) 0.62753(15) 0.0213(5) Uani 1 1 d . . . . .
H87A H 0.723410 0.613173 0.607421 0.032 Uiso 1 1 calc R U . . .
H87B H 0.823336 0.601171 0.646783 0.032 Uiso 1 1 calc R U . . .
H87C H 0.734867 0.586136 0.673326 0.032 Uiso 1 1 calc R U . . .
C26 C 0.91890(16) 0.55090(5) 0.39186(15) 0.0170(4) Uani 1 1 d . . . . .
C99 C 0.55326(17) 0.64467(5) 0.82065(15) 0.0209(5) Uani 1 1 d . . . . .
C43 C 0.41880(15) 0.67200(5) 0.34376(14) 0.0163(4) Uani 1 1 d . . . . .
C44 C 0.50452(16) 0.67835(5) 0.31977(14) 0.0151(4) Uani 1 1 d . . . . .
C46 C 0.56757(16) 0.69371(5) 0.46175(14) 0.0165(4) Uani 1 1 d . . . . .
C27 C 0.92287(15) 0.58258(5) 0.39614(14) 0.0150(4) Uani 1 1 d . . . . .
C38 C 0.34186(16) 0.66138(6) 0.27901(15) 0.0191(5) Uani 1 1 d . . . . .
C11 C 0.82782(16) 0.76059(5) 0.47330(15) 0.0172(5) Uani 1 1 d . . . . .
C47 C 0.48363(17) 0.68643(5) 0.48360(15) 0.0189(5) Uani 1 1 d . . . . .
C36 C 0.98490(19) 0.58909(6) 0.55096(16) 0.0229(5) Uani 1 1 d . . . . .
C20 C 0.68415(18) 0.75560(6) 0.31880(16) 0.0212(5) Uani 1 1 d . . . . .
C94 C 0.49561(16) 0.62409(6) 0.77101(14) 0.0188(4) Uani 1 1 d . . . . .
C19 C 0.77955(16) 0.74129(5) 0.32936(15) 0.0180(5) Uani 1 1 d . . . . .
C93 C 0.37329(19) 0.51747(6) 0.49427(19) 0.0253(5) Uani 1 1 d . . . . .
C37 C 0.34213(16) 0.63148(5) 0.25056(14) 0.0187(5) Uani 1 1 d . . . . .
C31 C 0.87314(17) 0.50140(5) 0.31738(16) 0.0194(5) Uani 1 1 d . . . . .
C9 C 0.90323(17) 0.73013(5) 0.58452(15) 0.0183(5) Uani 1 1 d . . . . .
C34 C 0.99251(16) 0.59755(5) 0.46240(15) 0.0175(5) Uani 1 1 d . . . . .
C52 C 0.64191(17) 0.70877(6) 0.52339(15) 0.0212(5) Uani 1 1 d . . . . .
C98 C 0.5158(2) 0.67141(6) 0.84626(17) 0.0276(6) Uani 1 1 d . . . . .
C42 C 0.27221(16) 0.62163(6) 0.18593(15) 0.0222(5) Uani 1 1 d . . . . .
C48 C 0.40811(17) 0.67630(6) 0.42629(15) 0.0214(5) Uani 1 1 d . . . . .
C76 C 0.59050(17) 0.54508(6) 0.76122(15) 0.0216(5) Uani 1 1 d . . . . .
C29 C 0.67678(18) 0.59328(6) 0.15280(17) 0.0273(6) Uani 1 1 d . . . . .
H29A H 0.673935 0.571777 0.137688 0.041 Uiso 1 1 calc R U . . .
H29B H 0.653295 0.605539 0.103929 0.041 Uiso 1 1 calc R U . . .
H29C H 0.639509 0.596870 0.195423 0.041 Uiso 1 1 calc R U . . .
C77 C 0.55849(17) 0.57157(6) 0.78983(15) 0.0205(5) Uani 1 1 d . . . . .
C58 C 0.27619(17) 0.59182(6) 0.14312(15) 0.0246(5) Uani 1 1 d . . . . .
C32 C 0.8697(2) 0.48481(6) 0.39823(19) 0.0277(6) Uani 1 1 d . . . . .
C41 C 0.20080(18) 0.64176(7) 0.15723(16) 0.0272(6) Uani 1 1 d . . . . .
C51 C 0.4828(2) 0.70470(7) 0.18302(18) 0.0308(6) Uani 1 1 d . . . . .
C89 C 0.6214(2) 0.50570(6) 0.29240(19) 0.0265(6) Uani 1 1 d . . . . .
C97 C 0.4231(2) 0.67766(6) 0.82582(18) 0.0296(6) Uani 1 1 d . . . . .
C86 C 0.79894(18) 0.54203(6) 0.58961(18) 0.0237(5) Uani 1 1 d . . . . .
C54 C 0.66674(19) 0.69165(6) 0.60440(16) 0.0270(6) Uani 1 1 d . . . . .
H54A H 0.716753 0.702163 0.640339 0.041 Uiso 1 1 calc R U . . .
H54B H 0.686186 0.671053 0.593426 0.041 Uiso 1 1 calc R U . . .
H54C H 0.613288 0.690681 0.631714 0.041 Uiso 1 1 calc R U . . .
C63 C 0.23467(17) 0.56554(6) 0.16721(16) 0.0252(5) Uani 1 1 d . . . . .
C10 C 0.87133(16) 0.75864(5) 0.55502(15) 0.0190(5) Uani 1 1 d . . . . .
C92 C 0.33452(19) 0.57273(7) 0.4804(2) 0.0285(6) Uani 1 1 d . . . . .
C33 C 0.95877(19) 0.49208(6) 0.2840(2) 0.0328(7) Uani 1 1 d . . . . .
H33A H 1.013332 0.498917 0.322089 0.049 Uiso 1 1 calc R U . . .
H33B H 0.957569 0.501368 0.229644 0.049 Uiso 1 1 calc R U . . .
H33C H 0.960314 0.469966 0.278719 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7987(2) 0.80039(6) 0.62741(18) 0.0251(5) Uani 1 1 d . . . . .
C95 C 0.40029(17) 0.62968(6) 0.75284(14) 0.0216(5) Uani 1 1 d . . . . .
C50 C 0.6137(2) 0.66841(8) 0.21902(18) 0.0293(6) Uani 1 1 d . . . . .
C39 C 0.27122(17) 0.68112(6) 0.24679(17) 0.0241(5) Uani 1 1 d . . . . .
C21 C 0.84091(19) 0.76182(6) 0.28714(17) 0.0245(5) Uani 1 1 d . . . . .
C96 C 0.36689(19) 0.65632(6) 0.78070(17) 0.0271(6) Uani 1 1 d . . . . .
C90 C 0.5023(2) 0.53992(7) 0.21585(17) 0.0284(6) Uani 1 1 d . . . . .
C70 C 0.18346(18) 0.56571(6) 0.23938(17) 0.0243(5) Uani 1 1 d . . . . .
C14 C 1.04371(19) 0.67553(7) 0.5654(2) 0.0330(7) Uani 1 1 d . . . . .
C59 C 0.31969(18) 0.59104(7) 0.07386(16) 0.0321(6) Uani 1 1 d . . . . .
C15 C 0.9251(2) 0.66800(6) 0.65527(16) 0.0305(6) Uani 1 1 d . . . . .
H15A H 0.953210 0.683812 0.693373 0.046 Uiso 1 1 calc R U . . .
H15B H 0.952485 0.648341 0.672972 0.046 Uiso 1 1 calc R U . . .
H15C H 0.859203 0.667302 0.655358 0.046 Uiso 1 1 calc R U . . .
C60 C 0.3207(2) 0.56375(9) 0.03079(18) 0.0410(8) Uani 1 1 d . . . . .
C71 C 0.1971(2) 0.53677(7) 0.2912(2) 0.0329(6) Uani 1 1 d . . . . .
C106 C 0.65544(19) 0.63851(6) 0.84507(17) 0.0269(6) Uani 1 1 d . . . . .
C16 C 0.88727(18) 0.78660(6) 0.60945(16) 0.0217(5) Uani 1 1 d . . . . .
C53 C 0.6128(2) 0.74118(6) 0.5392(2) 0.0323(6) Uani 1 1 d . . . . .
C40 C 0.19934(18) 0.67102(7) 0.18719(17) 0.0287(6) Uani 1 1 d . . . . .
C30 C 0.8330(2) 0.59910(8) 0.11750(18) 0.0311(6) Uani 1 1 d . . . . .
C61 C 0.2807(2) 0.53751(8) 0.05421(19) 0.0394(7) Uani 1 1 d . . . . .
C18 C 0.9411(2) 0.81084(7) 0.5716(2) 0.0317(6) Uani 1 1 d . . . . .
C35 C 1.08840(18) 0.59027(7) 0.44656(18) 0.0270(6) Uani 1 1 d . . . . .
C62 C 0.2378(2) 0.53887(7) 0.12277(19) 0.0342(7) Uani 1 1 d . . . . .
C72 C 0.08148(19) 0.57089(7) 0.20818(18) 0.0323(6) Uani 1 1 d . . . . .
H72A H 0.072700 0.590262 0.178694 0.048 Uiso 1 1 calc R U . . .
H72B H 0.049157 0.571304 0.255204 0.048 Uiso 1 1 calc R U . . .
H72C H 0.057150 0.554421 0.170642 0.048 Uiso 1 1 calc R U . . .
C108 C 0.6959(2) 0.65139(8) 0.93192(18) 0.0402(7) Uani 1 1 d . . . . .
H10A H 0.694448 0.673587 0.930023 0.060 Uiso 1 1 calc R U . . .
H10B H 0.759211 0.644491 0.948248 0.060 Uiso 1 1 calc R U . . .
H10C H 0.659403 0.644212 0.972228 0.060 Uiso 1 1 calc R U . . .
C101 C 0.3182(2) 0.58028(8) 0.7643(2) 0.0410(8) Uani 1 1 d . . . . .
C107 C 0.7076(2) 0.65103(8) 0.7818(2) 0.0345(7) Uani 1 1 d . . . . .
C100 C 0.33567(18) 0.60603(7) 0.70687(18) 0.0292(6) Uani 1 1 d . . . . .
C103 C 0.3846(2) 0.70725(7) 0.8532(3) 0.0489(9) Uani 1 1 d . . . . .
H103 H 0.316330 0.706318 0.839446 0.059 Uiso 1 1 calc R U . . .
C102 C 0.2446(2) 0.61884(9) 0.6630(2) 0.0462(9) Uani 1 1 d . . . . .
H10J H 0.211953 0.603368 0.626373 0.069 Uiso 1 1 calc R U . . .
H10K H 0.255811 0.636579 0.630314 0.069 Uiso 1 1 calc R U . . .
H10L H 0.207577 0.624820 0.704049 0.069 Uiso 1 1 calc R U . . .
C64 C 0.3614(2) 0.61934(9) 0.0430(2) 0.0529(8) Uani 1 1 d D U . . .
H64 H 0.368870 0.633963 0.090219 0.063 Uiso 0.5 1 calc R U P A 1
H64A H 0.379020 0.633966 0.089603 0.063 Uiso 0.5 1 calc R U P B 2
C104 C 0.4160(3) 0.73365(9) 0.8097(4) 0.0860(17) Uani 1 1 d . . . . .
H10M H 0.395036 0.752422 0.832123 0.129 Uiso 1 1 calc R U . . .
H10N H 0.390771 0.732309 0.750538 0.129 Uiso 1 1 calc R U . . .
H10O H 0.482997 0.733635 0.817664 0.129 Uiso 1 1 calc R U . . .
C65 C 0.4547(6) 0.6158(3) 0.0223(6) 0.0547(11) Uani 0.5 1 d D U P C 1
H65A H 0.497212 0.608924 0.071334 0.082 Uiso 0.5 1 calc R U P C 1
H65B H 0.475380 0.635262 0.003797 0.082 Uiso 0.5 1 calc R U P C 1
H65C H 0.452594 0.600757 -0.021957 0.082 Uiso 0.5 1 calc R U P C 1
C66 C 0.2922(3) 0.63419(10) -0.0261(2) 0.0607(9) Uani 1 1 d . U . . .
H66A H 0.319074 0.652576 -0.045247 0.091 Uiso 1 1 calc R U . . .
H66B H 0.236620 0.639475 -0.004965 0.091 Uiso 1 1 calc R U . . .
H66C H 0.276910 0.619973 -0.072327 0.091 Uiso 1 1 calc R U . . .
C105 C 0.4125(4) 0.71238(12) 0.9463(4) 0.105(2) Uani 1 1 d . . . . .
H10P H 0.479299 0.711403 0.961653 0.157 Uiso 1 1 calc R U . . .
H10Q H 0.384981 0.696659 0.976134 0.157 Uiso 1 1 calc R U . . .
H10R H 0.391167 0.732350 0.960725 0.157 Uiso 1 1 calc R U . . .
C55 C 0.3175(2) 0.67317(9) 0.4569(2) 0.0469(9) Uani 1 1 d D . . . .
H55 H 0.342596 0.666941 0.514954 0.056 Uiso 0.5 1 calc R U P D 1
H55A H 0.282272 0.687712 0.416668 0.056 Uiso 0.5 1 calc R U P E 2
C57 C 0.2781(5) 0.70040(14) 0.4743(6) 0.051(2) Uani 0.5 1 d D . P F 1
H57A H 0.325254 0.713620 0.505106 0.076 Uiso 0.5 1 calc R U P F 1
H57B H 0.230842 0.696482 0.507657 0.076 Uiso 0.5 1 calc R U P F 1
H57C H 0.250509 0.710311 0.422554 0.076 Uiso 0.5 1 calc R U P F 1
C56 C 0.2594(3) 0.64741(7) 0.4338(3) 0.0602(12) Uani 1 1 d . . . . .
H56A H 0.236861 0.647808 0.374029 0.090 Uiso 1 1 calc R U . . .
H56B H 0.207471 0.648121 0.463063 0.090 Uiso 1 1 calc R U . . .
H56C H 0.294275 0.628747 0.448442 0.090 Uiso 1 1 calc R U . . .
C67 C 0.2805(3) 0.50798(11) 0.0059(3) 0.0711(10) Uani 1 1 d . U . . .
H67 H 0.250349 0.491709 0.033808 0.085 Uiso 0.6 1 calc R U P G 1
H67A H 0.265315 0.492928 0.046851 0.085 Uiso 0.4 1 calc R U P H 2
C68 C 0.2287(5) 0.5124(2) -0.0813(5) 0.0727(12) Uani 0.6 1 d . U P I 1
H68A H 0.167526 0.520363 -0.079378 0.109 Uiso 0.6 1 calc R U P I 1
H68B H 0.223082 0.492868 -0.110330 0.109 Uiso 0.6 1 calc R U P I 1
H68C H 0.261824 0.526701 -0.110680 0.109 Uiso 0.6 1 calc R U P I 1
C69 C 0.3741(3) 0.49785(11) -0.0034(3) 0.0802(11) Uani 1 1 d . U . . .
H69A H 0.400239 0.512456 -0.037632 0.120 Uiso 1 1 calc R U . . .
H69B H 0.370263 0.477887 -0.029929 0.120 Uiso 1 1 calc R U . . .
H69C H 0.413085 0.496568 0.051171 0.120 Uiso 1 1 calc R U . . .
C68A C 0.1936(8) 0.5063(3) -0.0622(8) 0.0724(13) Uani 0.4 1 d . U P I 2
H68D H 0.138952 0.507669 -0.036688 0.109 Uiso 0.4 1 calc R U P I 2
H68E H 0.193026 0.486959 -0.091830 0.109 Uiso 0.4 1 calc R U P I 2
H68F H 0.193994 0.523053 -0.101164 0.109 Uiso 0.4 1 calc R U P I 2
C65A C 0.4476(6) 0.6109(3) 0.0045(6) 0.0541(11) Uani 0.5 1 d D U P C 2
H65D H 0.427800 0.603790 -0.052340 0.081 Uiso 0.5 1 calc R U P C 2
H65E H 0.482168 0.594859 0.037390 0.081 Uiso 0.5 1 calc R U P C 2
H65F H 0.486480 0.628843 0.004311 0.081 Uiso 0.5 1 calc R U P C 2
C57A C 0.3122(4) 0.69206(15) 0.5366(4) 0.0373(14) Uani 0.5 1 d D . P F 2
H57D H 0.348719 0.682106 0.584691 0.056 Uiso 0.5 1 calc R U P F 2
H57E H 0.248351 0.693403 0.544244 0.056 Uiso 0.5 1 calc R U P F 2
H57F H 0.336114 0.712489 0.530717 0.056 Uiso 0.5 1 calc R U P F 2
H34 H 0.9862(17) 0.6185(6) 0.4579(16) 0.016(7) Uiso 1 1 d . . . . .
H28 H 0.7752(17) 0.6229(6) 0.2031(16) 0.017(6) Uiso 1 1 d . . . . .
H75 H 0.6133(18) 0.5237(6) 0.6553(16) 0.019(7) Uiso 1 1 d . . . . .
H16 H 0.9242(19) 0.7808(6) 0.6616(17) 0.023(7) Uiso 1 1 d . . . . .
H19 H 0.7748(19) 0.7208(7) 0.3014(17) 0.026(7) Uiso 1 1 d . . . . .
H20A H 0.6620(17) 0.7577(6) 0.2597(16) 0.014(6) Uiso 1 1 d . . . . .
H20B H 0.6876(17) 0.7770(6) 0.3453(16) 0.016(6) Uiso 1 1 d . . . . .
H20C H 0.640(2) 0.7442(7) 0.3439(18) 0.031(8) Uiso 1 1 d . . . . .
H4 H 1.0330(17) 0.6798(6) 0.2736(15) 0.014(6) Uiso 1 1 d . . . . .
H49 H 0.4760(17) 0.6594(6) 0.2086(15) 0.013(6) Uiso 1 1 d . . . . .
H13 H 0.9141(16) 0.6590(6) 0.5341(15) 0.009(6) Uiso 1 1 d . . . . .
H26 H 0.9550(19) 0.5407(6) 0.4338(17) 0.025(7) Uiso 1 1 d . . . . .
H60 H 0.350(2) 0.5647(7) -0.0129(19) 0.032(8) Uiso 1 1 d . . . . .
H39 H 0.2769(19) 0.7011(7) 0.2660(17) 0.024(7) Uiso 1 1 d . . . . .
H106 H 0.6654(19) 0.6182(6) 0.8531(17) 0.022(7) Uiso 1 1 d . . . . .
H81 H 0.7119(16) 0.5611(5) 0.4033(14) 0.005(6) Uiso 1 1 d . . . . .
H83 H 0.4453(18) 0.5430(6) 0.3635(16) 0.016(6) Uiso 1 1 d . . . . .
H85 H 0.7924(18) 0.5804(6) 0.5178(16) 0.022(7) Uiso 1 1 d . . . . .
H31 H 0.8198(18) 0.4961(6) 0.2789(16) 0.017(7) Uiso 1 1 d . . . . .
H40 H 0.153(2) 0.6853(7) 0.1664(18) 0.031(8) Uiso 1 1 d . . . . .
H62 H 0.209(2) 0.5220(7) 0.1392(18) 0.032(8) Uiso 1 1 d . . . . .
H70 H 0.2051(19) 0.5816(7) 0.2724(18) 0.027(8) Uiso 1 1 d . . . . .
H21A H 0.852(2) 0.7819(8) 0.3140(19) 0.040(9) Uiso 1 1 d . . . . .
H21B H 0.8130(18) 0.7645(6) 0.2284(17) 0.022(7) Uiso 1 1 d . . . . .
H45 H 0.6371(17) 0.6928(5) 0.3663(15) 0.011(6) Uiso 1 1 d . . . . .
H21C H 0.903(2) 0.7541(6) 0.2879(16) 0.022(7) Uiso 1 1 d . . . . .
H11 H 0.8034(17) 0.7799(6) 0.4516(15) 0.016(6) Uiso 1 1 d . . . . .
H3 H 0.9682(16) 0.7124(6) 0.3569(15) 0.011(6) Uiso 1 1 d . . . . .
H89A H 0.629(2) 0.4985(7) 0.2415(19) 0.031(8) Uiso 1 1 d . . . . .
H89B H 0.678(2) 0.5051(7) 0.332(2) 0.046(10) Uiso 1 1 d . . . . .
H18A H 1.001(2) 0.8021(8) 0.559(2) 0.049(10) Uiso 1 1 d . . . . .
H18B H 0.906(2) 0.8186(7) 0.518(2) 0.039(9) Uiso 1 1 d . . . . .
H18C H 0.9553(19) 0.8285(7) 0.6112(18) 0.026(7) Uiso 1 1 d . . . . .
H89C H 0.5719(19) 0.4932(6) 0.3097(16) 0.020(7) Uiso 1 1 d . . . . .
H96 H 0.305(2) 0.6603(6) 0.7673(18) 0.028(8) Uiso 1 1 d . . . . .
H91 H 0.4191(18) 0.5521(6) 0.5731(17) 0.023(7) Uiso 1 1 d . . . . .
H24 H 0.786(2) 0.5429(7) 0.2125(18) 0.033(8) Uiso 1 1 d . . . . .
H41 H 0.1521(19) 0.6344(6) 0.1128(17) 0.024(7) Uiso 1 1 d . . . . .
H10G H 0.705(2) 0.6732(8) 0.7857(19) 0.037(9) Uiso 1 1 d . . . . .
H10H H 0.778(2) 0.6472(7) 0.8025(19) 0.039(9) Uiso 1 1 d . . . . .
H10I H 0.680(3) 0.6412(10) 0.723(3) 0.091(15) Uiso 1 1 d . . . . .
H51A H 0.518(2) 0.7218(7) 0.2025(18) 0.031(8) Uiso 1 1 d . . . . .
H51B H 0.490(2) 0.7032(7) 0.129(2) 0.041(9) Uiso 1 1 d . . . . .
H51C H 0.417(2) 0.7090(7) 0.1817(19) 0.035(9) Uiso 1 1 d . . . . .
H30A H 0.8347(19) 0.5784(7) 0.0969(17) 0.024(7) Uiso 1 1 d . . . . .
H30B H 0.803(2) 0.6111(8) 0.068(2) 0.042(9) Uiso 1 1 d . . . . .
H30C H 0.894(2) 0.6043(7) 0.1346(19) 0.038(9) Uiso 1 1 d . . . . .
H50A H 0.6131(18) 0.6647(6) 0.1599(18) 0.023(7) Uiso 1 1 d . . . . .
H50B H 0.661(2) 0.6837(8) 0.235(2) 0.048(10) Uiso 1 1 d . . . . .
H50C H 0.638(2) 0.6504(7) 0.2517(19) 0.036(9) Uiso 1 1 d . . . . .
H9 H 0.9337(17) 0.7282(6) 0.6419(16) 0.017(7) Uiso 1 1 d . . . . .
H17A H 0.7645(18) 0.8075(6) 0.5786(17) 0.020(7) Uiso 1 1 d . . . . .
H17B H 0.815(2) 0.8193(7) 0.6676(19) 0.040(9) Uiso 1 1 d . . . . .
H17C H 0.766(2) 0.7855(8) 0.651(2) 0.043(9) Uiso 1 1 d . . . . .
H36A H 1.035(2) 0.5974(7) 0.5909(19) 0.035(8) Uiso 1 1 d . . . . .
H36B H 0.928(2) 0.5981(8) 0.567(2) 0.049(10) Uiso 1 1 d . . . . .
H36C H 0.9902(19) 0.5667(7) 0.5608(17) 0.024(7) Uiso 1 1 d . . . . .
H14A H 1.057(2) 0.6790(7) 0.509(2) 0.042(9) Uiso 1 1 d . . . . .
H14B H 1.070(2) 0.6543(8) 0.584(2) 0.046(10) Uiso 1 1 d . . . . .
H14C H 1.074(2) 0.6927(7) 0.6005(19) 0.035(8) Uiso 1 1 d . . . . .
H52 H 0.6936(18) 0.7100(6) 0.4975(16) 0.019(7) Uiso 1 1 d . . . . .
H5 H 0.9836(17) 0.6283(6) 0.2633(16) 0.016(6) Uiso 1 1 d . . . . .
H92A H 0.359(2) 0.5930(7) 0.4947(19) 0.035(8) Uiso 1 1 d . . . . .
H92B H 0.3193(19) 0.5706(6) 0.4208(18) 0.024(7) Uiso 1 1 d . . . . .
H92C H 0.277(2) 0.5670(7) 0.500(2) 0.044(9) Uiso 1 1 d . . . . .
H47 H 0.4756(18) 0.6895(6) 0.5396(17) 0.022(7) Uiso 1 1 d . . . . .
H71A H 0.169(2) 0.5206(8) 0.256(2) 0.054(11) Uiso 1 1 d . . . . .
H90A H 0.480(2) 0.5594(7) 0.2046(18) 0.030(8) Uiso 1 1 d . . . . .
H71B H 0.171(2) 0.5382(7) 0.349(2) 0.038(9) Uiso 1 1 d . . . . .
H90B H 0.514(2) 0.5311(7) 0.163(2) 0.039(9) Uiso 1 1 d . . . . .
H71C H 0.258(2) 0.5315(7) 0.3037(19) 0.036(9) Uiso 1 1 d . . . . .
H90C H 0.453(2) 0.5287(7) 0.230(2) 0.040(9) Uiso 1 1 d . . . . .
H32A H 0.867(2) 0.4630(8) 0.3895(19) 0.040(9) Uiso 1 1 d . . . . .
H32B H 0.818(2) 0.4913(7) 0.4169(19) 0.035(9) Uiso 1 1 d . . . . .
H32C H 0.924(2) 0.4889(7) 0.438(2) 0.037(9) Uiso 1 1 d . . . . .
H35A H 1.0962(18) 0.5962(6) 0.3897(18) 0.023(7) Uiso 1 1 d . . . . .
H35B H 1.137(2) 0.6005(7) 0.4851(19) 0.037(9) Uiso 1 1 d . . . . .
H98 H 0.5579(18) 0.6870(6) 0.8786(16) 0.017(7) Uiso 1 1 d . . . . .
H35C H 1.097(2) 0.5687(8) 0.4485(19) 0.035(9) Uiso 1 1 d . . . . .
H53A H 0.556(2) 0.7414(7) 0.5617(19) 0.033(8) Uiso 1 1 d . . . . .
H53B H 0.661(2) 0.7528(8) 0.581(2) 0.050(10) Uiso 1 1 d . . . . .
H10D H 0.279(3) 0.5665(9) 0.731(2) 0.056(11) Uiso 1 1 d . . . . .
H10E H 0.284(3) 0.5894(9) 0.806(2) 0.062(12) Uiso 1 1 d . . . . .
H10F H 0.373(2) 0.5712(7) 0.789(2) 0.039(9) Uiso 1 1 d . . . . .
H53C H 0.598(3) 0.7512(9) 0.489(2) 0.059(12) Uiso 1 1 d . . . . .
H100 H 0.363(2) 0.5996(7) 0.669(2) 0.037(9) Uiso 1 1 d . . . . .
H93A H 0.420(2) 0.5030(7) 0.5156(19) 0.038(9) Uiso 1 1 d . . . . .
H93B H 0.357(2) 0.5161(7) 0.434(2) 0.036(9) Uiso 1 1 d . . . . .
H77 H 0.5512(19) 0.5736(6) 0.8423(18) 0.024(7) Uiso 1 1 d . . . . .
H93C H 0.320(2) 0.5145(8) 0.521(2) 0.048(10) Uiso 1 1 d . . . . .
H76 H 0.605(2) 0.5294(7) 0.7973(18) 0.031(8) Uiso 1 1 d . . . . .
H86A H 0.8584(19) 0.5460(6) 0.6219(16) 0.018(7) Uiso 1 1 d . . . . .
H86B H 0.764(2) 0.5326(7) 0.6268(19) 0.038(9) Uiso 1 1 d . . . . .
H86C H 0.8060(19) 0.5280(7) 0.5452(18) 0.027(8) Uiso 1 1 d . . . . .


_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 S3 2.8361(6) . ?
La1 S1 2.8784(6) . ?
La1 S2 2.8310(6) . ?
La1 C80 3.068(2) . ?
La1 C81 3.137(2) . ?
La1 C45 2.992(2) . ?
La1 C44 3.029(2) . ?
La1 C46 3.125(2) . ?
S3 C73 1.768(2) . ?
S1 C1 1.784(2) . ?
S2 C37 1.761(2) . ?
C83 C82 1.404(3) . ?
C83 C84 1.393(3) . ?
C83 H83 0.95(3) . ?
C7 C2 1.508(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.416(3) . ?
C6 C22 1.498(3) . ?
C6 C5 1.399(3) . ?
C6 C1 1.423(3) . ?
C73 C78 1.412(3) . ?
C73 C74 1.404(3) . ?
C24 C23 1.398(3) . ?
C24 C25 1.396(3) . ?
C24 H24 0.97(3) . ?
C78 C94 1.489(3) . ?
C78 C77 1.401(3) . ?
C80 C81 1.411(3) . ?
C80 C85 1.527(3) . ?
C80 C79 1.414(3) . ?
C82 C81 1.394(3) . ?
C82 C88 1.522(3) . ?
C23 C22 1.401(3) . ?
C23 C28 1.519(3) . ?
C22 C27 1.410(3) . ?
C2 C1 1.420(3) . ?
C2 C3 1.400(3) . ?
C81 H81 0.87(2) . ?
C74 C79 1.500(3) . ?
C74 C75 1.393(3) . ?
C45 C44 1.395(3) . ?
C45 C46 1.403(3) . ?
C45 H45 0.98(2) . ?
C91 C84 1.520(3) . ?
C91 C93 1.534(4) . ?
C91 C92 1.515(4) . ?
C91 H91 0.97(3) . ?
C25 C26 1.389(3) . ?
C25 C31 1.518(3) . ?
C4 C5 1.381(3) . ?
C4 C3 1.381(3) . ?
C4 H4 0.94(3) . ?
C5 H5 0.95(3) . ?
C8 C13 1.529(3) . ?
C8 C9 1.390(3) . ?
C85 C87 1.527(3) . ?
C85 C86 1.537(3) . ?
C85 H85 1.00(3) . ?
C84 C79 1.418(3) . ?
C12 C11 1.396(3) . ?
C12 C19 1.522(3) . ?
C49 C44 1.525(3) . ?
C49 C51 1.528(4) . ?
C49 C50 1.524(4) . ?
C49 H49 0.96(3) . ?
C88 H88 1.0000 . ?
C88 C89 1.538(4) . ?
C88 C90 1.523(4) . ?
C28 C29 1.529(3) . ?
C28 C30 1.532(4) . ?
C28 H28 0.96(3) . ?
C75 C76 1.386(3) . ?
C75 H75 0.96(3) . ?
C3 H3 0.96(2) . ?
C13 C14 1.527(4) . ?
C13 C15 1.527(4) . ?
C13 H13 0.95(2) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C26 C27 1.400(3) . ?
C26 H26 0.91(3) . ?
C99 C94 1.406(3) . ?
C99 C98 1.401(4) . ?
C99 C106 1.524(4) . ?
C43 C44 1.426(3) . ?
C43 C38 1.492(3) . ?
C43 C48 1.407(3) . ?
C46 C47 1.395(3) . ?
C46 C52 1.514(3) . ?
C27 C34 1.514(3) . ?
C38 C37 1.400(3) . ?
C38 C39 1.394(3) . ?
C11 C10 1.387(3) . ?
C11 H11 0.97(3) . ?
C47 C48 1.404(3) . ?
C47 H47 0.96(3) . ?
C36 C34 1.527(3) . ?
C36 H36A 0.97(3) . ?
C36 H36B 1.01(3) . ?
C36 H36C 1.00(3) . ?
C20 C19 1.533(3) . ?
C20 H20A 0.97(3) . ?
C20 H20B 1.04(3) . ?
C20 H20C 0.98(3) . ?
C94 C95 1.416(3) . ?
C19 C21 1.536(3) . ?
C19 H19 1.01(3) . ?
C93 H93A 0.96(3) . ?
C93 H93B 0.98(3) . ?
C93 H93C 0.98(4) . ?
C37 C42 1.416(3) . ?
C31 C32 1.526(4) . ?
C31 C33 1.529(4) . ?
C31 H31 0.95(3) . ?
C9 C10 1.400(3) . ?
C9 H9 0.97(3) . ?
C34 C35 1.527(3) . ?
C34 H34 0.93(3) . ?
C52 C54 1.519(4) . ?
C52 C53 1.529(4) . ?
C52 H52 0.94(3) . ?
C98 C97 1.386(4) . ?
C98 H98 1.01(3) . ?
C42 C58 1.498(4) . ?
C42 C41 1.400(4) . ?
C48 C55 1.524(4) . ?
C76 C77 1.376(4) . ?
C76 H76 0.91(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C77 H77 0.89(3) . ?
C58 C63 1.403(4) . ?
C58 C59 1.406(4) . ?
C32 H32A 0.97(3) . ?
C32 H32B 0.93(3) . ?
C32 H32C 0.96(3) . ?
C41 C40 1.383(4) . ?
C41 H41 0.99(3) . ?
C51 H51A 0.94(3) . ?
C51 H51B 0.92(3) . ?
C51 H51C 0.99(3) . ?
C89 H89A 0.92(3) . ?
C89 H89B 0.97(3) . ?
C89 H89C 1.00(3) . ?
C97 C96 1.384(4) . ?
C97 C103 1.525(4) . ?
C86 H86A 0.96(3) . ?
C86 H86B 0.96(3) . ?
C86 H86C 0.98(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C63 C70 1.519(4) . ?
C63 C62 1.391(4) . ?
C10 C16 1.518(3) . ?
C92 H92A 0.98(3) . ?
C92 H92B 0.97(3) . ?
C92 H92C 1.00(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 C16 1.525(4) . ?
C17 H17A 0.93(3) . ?
C17 H17B 1.07(3) . ?
C17 H17C 0.94(3) . ?
C95 C96 1.385(4) . ?
C95 C100 1.525(4) . ?
C50 H50A 0.98(3) . ?
C50 H50B 0.98(4) . ?
C50 H50C 0.99(3) . ?
C39 C40 1.388(4) . ?
C39 H39 0.94(3) . ?
C21 H21A 0.99(3) . ?
C21 H21B 0.99(3) . ?
C21 H21C 0.98(3) . ?
C96 H96 0.93(3) . ?
C90 H90A 0.93(3) . ?
C90 H90B 1.00(3) . ?
C90 H90C 0.94(3) . ?
C70 C71 1.529(4) . ?
C70 C72 1.528(4) . ?
C70 H70 0.91(3) . ?
C14 H14A 0.99(3) . ?
C14 H14B 1.04(3) . ?
C14 H14C 1.01(3) . ?
C59 C60 1.398(4) . ?
C59 C64 1.521(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C60 C61 1.387(5) . ?
C60 H60 0.91(3) . ?
C71 H71A 0.97(4) . ?
C71 H71B 1.09(3) . ?
C71 H71C 0.92(3) . ?
C106 C108 1.555(4) . ?
C106 C107 1.508(4) . ?
C106 H106 0.92(3) . ?
C16 C18 1.533(4) . ?
C16 H16 0.97(3) . ?
C53 H53A 0.99(3) . ?
C53 H53B 1.03(4) . ?
C53 H53C 0.92(4) . ?
C40 H40 0.95(3) . ?
C30 H30A 0.98(3) . ?
C30 H30B 1.01(3) . ?
C30 H30C 0.93(3) . ?
C61 C62 1.391(4) . ?
C61 C67 1.526(5) . ?
C18 H18A 1.03(4) . ?
C18 H18B 1.00(3) . ?
C18 H18C 1.01(3) . ?
C35 H35A 1.00(3) . ?
C35 H35B 0.98(3) . ?
C35 H35C 0.96(3) . ?
C62 H62 0.92(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C101 C100 1.528(5) . ?
C101 H10D 0.94(4) . ?
C101 H10E 1.01(4) . ?
C101 H10F 0.93(3) . ?
C107 H10G 0.98(3) . ?
C107 H10H 1.06(3) . ?
C107 H10I 1.07(5) . ?
C100 C102 1.524(4) . ?
C100 H100 0.85(3) . ?
C103 H103 1.0000 . ?
C103 C104 1.485(5) . ?
C103 C105 1.530(6) . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C64 H64 1.0000 . ?
C64 H64A 1.0000 . ?
C64 C65 1.492(9) . ?
C64 C66 1.537(5) . ?
C64 C65A 1.570(9) . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C105 H10P 0.9800 . ?
C105 H10Q 0.9800 . ?
C105 H10R 0.9800 . ?
C55 H55 1.0000 . ?
C55 H55A 1.0000 . ?
C55 C57 1.389(6) . ?
C55 C56 1.437(5) . ?
C55 C57A 1.568(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C67 H67 1.0000 . ?
C67 H67A 1.0000 . ?
C67 C68 1.514(10) . ?
C67 C69 1.493(6) . ?
C67 C68A 1.553(13) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 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
S3 La1 S1 112.087(17) . . ?
S3 La1 C80 79.81(4) . . ?
S3 La1 C81 104.82(4) . . ?
S3 La1 C45 104.82(5) . . ?
S3 La1 C44 115.07(4) . . ?
S3 La1 C46 78.72(4) . . ?
S1 La1 C80 79.20(4) . . ?
S1 La1 C81 77.13(4) . . ?
S1 La1 C45 70.62(5) . . ?
S1 La1 C44 90.17(4) . . ?
S1 La1 C46 76.92(4) . . ?
S2 La1 S3 117.482(18) . . ?
S2 La1 S1 130.407(18) . . ?
S2 La1 C80 107.54(4) . . ?
S2 La1 C81 88.82(5) . . ?
S2 La1 C45 97.49(5) . . ?
S2 La1 C44 70.80(4) . . ?
S2 La1 C46 113.59(4) . . ?
C80 La1 C81 26.26(6) . . ?
C80 La1 C46 138.74(6) . . ?
C45 La1 C80 149.01(6) . . ?
C45 La1 C81 142.41(6) . . ?
C45 La1 C44 26.78(6) . . ?
C45 La1 C46 26.41(6) . . ?
C44 La1 C80 164.37(6) . . ?
C44 La1 C81 139.99(6) . . ?
C44 La1 C46 46.92(6) . . ?
C46 La1 C81 153.10(6) . . ?
C73 S3 La1 118.68(8) . . ?
C1 S1 La1 149.32(8) . . ?
C37 S2 La1 120.39(8) . . ?
C82 C83 H83 118.7(16) . . ?
C84 C83 C82 122.4(2) . . ?
C84 C83 H83 118.8(16) . . ?
C8 C7 C2 119.24(19) . . ?
C8 C7 C12 119.0(2) . . ?
C12 C7 C2 119.92(19) . . ?
C5 C6 C22 114.56(19) . . ?
C5 C6 C1 120.5(2) . . ?
C1 C6 C22 124.3(2) . . ?
C78 C73 S3 120.03(18) . . ?
C74 C73 S3 121.45(17) . . ?
C74 C73 C78 118.5(2) . . ?
C23 C24 H24 118.2(18) . . ?
C25 C24 C23 122.1(2) . . ?
C25 C24 H24 119.6(18) . . ?
C73 C78 C94 121.4(2) . . ?
C77 C78 C73 119.0(2) . . ?
C77 C78 C94 119.5(2) . . ?
C81 C80 La1 79.59(13) . . ?
C81 C80 C85 116.7(2) . . ?
C81 C80 C79 118.1(2) . . ?
C85 C80 La1 114.01(14) . . ?
C79 C80 La1 81.43(13) . . ?
C79 C80 C85 124.9(2) . . ?
C83 C82 C88 122.6(2) . . ?
C81 C82 C83 117.1(2) . . ?
C81 C82 C88 119.8(2) . . ?
C24 C23 C22 118.6(2) . . ?
C24 C23 C28 119.5(2) . . ?
C22 C23 C28 121.6(2) . . ?
C23 C22 C6 120.9(2) . . ?
C23 C22 C27 120.7(2) . . ?
C27 C22 C6 117.4(2) . . ?
C1 C2 C7 128.6(2) . . ?
C3 C2 C7 111.55(19) . . ?
C3 C2 C1 119.3(2) . . ?
La1 C81 H81 115.5(15) . . ?
C80 C81 La1 74.16(13) . . ?
C80 C81 H81 116.3(15) . . ?
C82 C81 La1 88.31(14) . . ?
C82 C81 C80 123.1(2) . . ?
C82 C81 H81 120.2(15) . . ?
C73 C74 C79 119.4(2) . . ?
C75 C74 C73 121.1(2) . . ?
C75 C74 C79 119.4(2) . . ?
La1 C45 H45 109.1(14) . . ?
C44 C45 La1 78.09(13) . . ?
C44 C45 C46 122.4(2) . . ?
C44 C45 H45 121.9(14) . . ?
C46 C45 La1 82.07(13) . . ?
C46 C45 H45 115.7(14) . . ?
C84 C91 C93 110.8(2) . . ?
C84 C91 H91 109.5(16) . . ?
C93 C91 H91 107.0(16) . . ?
C92 C91 C84 112.8(2) . . ?
C92 C91 C93 110.5(2) . . ?
C92 C91 H91 105.9(16) . . ?
C24 C25 C31 120.4(2) . . ?
C26 C25 C24 117.8(2) . . ?
C26 C25 C31 121.5(2) . . ?
C5 C4 H4 124.0(15) . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 H4 117.7(15) . . ?
C6 C5 H5 118.1(16) . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 120.2(16) . . ?
C6 C1 S1 119.24(16) . . ?
C2 C1 S1 122.86(17) . . ?
C2 C1 C6 117.5(2) . . ?
C7 C8 C13 121.0(2) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 C13 119.2(2) . . ?
C80 C85 C86 109.97(19) . . ?
C80 C85 H85 104.2(15) . . ?
C87 C85 C80 117.1(2) . . ?
C87 C85 C86 111.0(2) . . ?
C87 C85 H85 107.2(15) . . ?
C86 C85 H85 106.5(16) . . ?
C83 C84 C91 119.2(2) . . ?
C83 C84 C79 119.3(2) . . ?
C79 C84 C91 121.3(2) . . ?
C7 C12 C19 122.8(2) . . ?
C11 C12 C7 119.4(2) . . ?
C11 C12 C19 117.7(2) . . ?
C80 C79 C74 122.0(2) . . ?
C80 C79 C84 119.9(2) . . ?
C84 C79 C74 118.0(2) . . ?
C44 C49 C51 110.0(2) . . ?
C44 C49 H49 103.7(15) . . ?
C51 C49 H49 108.7(15) . . ?
C50 C49 C44 113.8(2) . . ?
C50 C49 C51 110.5(2) . . ?
C50 C49 H49 109.9(15) . . ?
C82 C88 H88 107.8 . . ?
C82 C88 C89 107.8(2) . . ?
C82 C88 C90 116.5(2) . . ?
C89 C88 H88 107.8 . . ?
C90 C88 H88 107.8 . . ?
C90 C88 C89 108.9(2) . . ?
C23 C28 C29 114.7(2) . . ?
C23 C28 C30 110.1(2) . . ?
C23 C28 H28 105.8(16) . . ?
C29 C28 C30 109.7(2) . . ?
C29 C28 H28 106.7(16) . . ?
C30 C28 H28 109.6(16) . . ?
C74 C75 H75 118.2(16) . . ?
C76 C75 C74 120.0(2) . . ?
C76 C75 H75 121.7(16) . . ?
C2 C3 H3 116.1(15) . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 H3 121.1(15) . . ?
C8 C13 H13 107.9(15) . . ?
C14 C13 C8 110.3(2) . . ?
C14 C13 H13 108.4(15) . . ?
C15 C13 C8 113.0(2) . . ?
C15 C13 C14 110.8(2) . . ?
C15 C13 H13 106.2(15) . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C25 C26 C27 122.4(2) . . ?
C25 C26 H26 121.2(18) . . ?
C27 C26 H26 116.2(18) . . ?
C94 C99 C106 120.9(2) . . ?
C98 C99 C94 119.0(2) . . ?
C98 C99 C106 120.1(2) . . ?
C44 C43 C38 118.2(2) . . ?
C48 C43 C44 120.0(2) . . ?
C48 C43 C38 121.8(2) . . ?
C45 C44 La1 75.13(13) . . ?
C45 C44 C49 120.0(2) . . ?
C45 C44 C43 118.9(2) . . ?
C49 C44 La1 116.06(14) . . ?
C43 C44 La1 82.32(13) . . ?
C43 C44 C49 121.0(2) . . ?
C45 C46 La1 71.52(13) . . ?
C45 C46 C52 122.0(2) . . ?
C47 C46 La1 80.44(14) . . ?
C47 C46 C45 117.2(2) . . ?
C47 C46 C52 120.5(2) . . ?
C52 C46 La1 122.38(15) . . ?
C22 C27 C34 121.9(2) . . ?
C26 C27 C22 118.2(2) . . ?
C26 C27 C34 119.3(2) . . ?
C37 C38 C43 119.1(2) . . ?
C39 C38 C43 120.3(2) . . ?
C39 C38 C37 120.6(2) . . ?
C12 C11 H11 118.4(15) . . ?
C10 C11 C12 122.2(2) . . ?
C10 C11 H11 119.3(15) . . ?
C46 C47 C48 123.0(2) . . ?
C46 C47 H47 119.0(17) . . ?
C48 C47 H47 117.9(17) . . ?
C34 C36 H36A 112.1(18) . . ?
C34 C36 H36B 110.9(19) . . ?
C34 C36 H36C 112.2(16) . . ?
H36A C36 H36B 104(3) . . ?
H36A C36 H36C 104(2) . . ?
H36B C36 H36C 113(3) . . ?
C19 C20 H20A 107.1(15) . . ?
C19 C20 H20B 110.6(14) . . ?
C19 C20 H20C 114.7(17) . . ?
H20A C20 H20B 108(2) . . ?
H20A C20 H20C 110(2) . . ?
H20B C20 H20C 106(2) . . ?
C99 C94 C78 120.8(2) . . ?
C99 C94 C95 119.5(2) . . ?
C95 C94 C78 119.7(2) . . ?
C12 C19 C20 112.4(2) . . ?
C12 C19 C21 111.4(2) . . ?
C12 C19 H19 106.6(16) . . ?
C20 C19 C21 108.5(2) . . ?
C20 C19 H19 109.2(16) . . ?
C21 C19 H19 108.7(16) . . ?
C91 C93 H93A 110.6(19) . . ?
C91 C93 H93B 106.3(18) . . ?
C91 C93 H93C 108(2) . . ?
H93A C93 H93B 111(3) . . ?
H93A C93 H93C 109(3) . . ?
H93B C93 H93C 112(3) . . ?
C38 C37 S2 120.83(18) . . ?
C38 C37 C42 119.7(2) . . ?
C42 C37 S2 119.51(19) . . ?
C25 C31 C32 113.4(2) . . ?
C25 C31 C33 110.5(2) . . ?
C25 C31 H31 104.9(16) . . ?
C32 C31 C33 110.0(2) . . ?
C32 C31 H31 107.9(16) . . ?
C33 C31 H31 110.1(16) . . ?
C8 C9 C10 122.2(2) . . ?
C8 C9 H9 118.8(15) . . ?
C10 C9 H9 118.8(15) . . ?
C27 C34 C36 115.0(2) . . ?
C27 C34 C35 108.9(2) . . ?
C27 C34 H34 109.3(16) . . ?
C36 C34 C35 109.9(2) . . ?
C36 C34 H34 107.2(16) . . ?
C35 C34 H34 106.2(16) . . ?
C46 C52 C54 113.8(2) . . ?
C46 C52 C53 109.3(2) . . ?
C46 C52 H52 106.2(16) . . ?
C54 C52 C53 110.4(2) . . ?
C54 C52 H52 109.6(16) . . ?
C53 C52 H52 107.3(16) . . ?
C99 C98 H98 119.2(15) . . ?
C97 C98 C99 121.7(2) . . ?
C97 C98 H98 119.0(15) . . ?
C37 C42 C58 122.5(2) . . ?
C41 C42 C37 118.0(2) . . ?
C41 C42 C58 119.3(2) . . ?
C43 C48 C55 124.3(2) . . ?
C47 C48 C43 118.5(2) . . ?
C47 C48 C55 117.0(2) . . ?
C75 C76 H76 121.8(19) . . ?
C77 C76 C75 119.6(2) . . ?
C77 C76 H76 118.5(19) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C78 C77 H77 116.7(18) . . ?
C76 C77 C78 121.7(2) . . ?
C76 C77 H77 121.5(18) . . ?
C63 C58 C42 122.5(2) . . ?
C63 C58 C59 119.8(3) . . ?
C59 C58 C42 117.7(2) . . ?
C31 C32 H32A 110.6(19) . . ?
C31 C32 H32B 107.4(19) . . ?
C31 C32 H32C 110.2(19) . . ?
H32A C32 H32B 110(3) . . ?
H32A C32 H32C 107(3) . . ?
H32B C32 H32C 112(3) . . ?
C42 C41 H41 116.9(16) . . ?
C40 C41 C42 122.1(2) . . ?
C40 C41 H41 120.9(16) . . ?
C49 C51 H51A 112.8(18) . . ?
C49 C51 H51B 110(2) . . ?
C49 C51 H51C 113.8(18) . . ?
H51A C51 H51B 104(3) . . ?
H51A C51 H51C 110(3) . . ?
H51B C51 H51C 106(3) . . ?
C88 C89 H89A 108.0(19) . . ?
C88 C89 H89B 109(2) . . ?
C88 C89 H89C 108.8(16) . . ?
H89A C89 H89B 112(3) . . ?
H89A C89 H89C 107(2) . . ?
H89B C89 H89C 112(3) . . ?
C98 C97 C103 120.5(3) . . ?
C96 C97 C98 118.2(3) . . ?
C96 C97 C103 121.3(3) . . ?
C85 C86 H86A 108.9(16) . . ?
C85 C86 H86B 110.5(19) . . ?
C85 C86 H86C 112.8(17) . . ?
H86A C86 H86B 106(2) . . ?
H86A C86 H86C 109(2) . . ?
H86B C86 H86C 110(2) . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C63 C70 121.5(2) . . ?
C62 C63 C58 119.6(3) . . ?
C62 C63 C70 118.9(3) . . ?
C11 C10 C9 117.5(2) . . ?
C11 C10 C16 121.2(2) . . ?
C9 C10 C16 121.2(2) . . ?
C91 C92 H92A 108.2(18) . . ?
C91 C92 H92B 108.7(17) . . ?
C91 C92 H92C 109.0(19) . . ?
H92A C92 H92B 110(2) . . ?
H92A C92 H92C 117(3) . . ?
H92B C92 H92C 104(2) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C17 H17A 109.1(17) . . ?
C16 C17 H17B 109.0(17) . . ?
C16 C17 H17C 109(2) . . ?
H17A C17 H17B 108(2) . . ?
H17A C17 H17C 110(3) . . ?
H17B C17 H17C 112(3) . . ?
C94 C95 C100 120.2(2) . . ?
C96 C95 C94 118.8(2) . . ?
C96 C95 C100 120.9(2) . . ?
C49 C50 H50A 107.9(16) . . ?
C49 C50 H50B 118(2) . . ?
C49 C50 H50C 111.6(18) . . ?
H50A C50 H50B 105(3) . . ?
H50A C50 H50C 110(2) . . ?
H50B C50 H50C 103(3) . . ?
C38 C39 H39 116.4(17) . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 123.6(17) . . ?
C19 C21 H21A 112.9(19) . . ?
C19 C21 H21B 109.5(16) . . ?
C19 C21 H21C 115.0(16) . . ?
H21A C21 H21B 110(2) . . ?
H21A C21 H21C 103(2) . . ?
H21B C21 H21C 106(2) . . ?
C97 C96 C95 122.5(3) . . ?
C97 C96 H96 118.6(18) . . ?
C95 C96 H96 118.8(18) . . ?
C88 C90 H90A 113.6(19) . . ?
C88 C90 H90B 110.3(18) . . ?
C88 C90 H90C 114(2) . . ?
H90A C90 H90B 107(3) . . ?
H90A C90 H90C 106(3) . . ?
H90B C90 H90C 106(3) . . ?
C63 C70 C71 113.3(2) . . ?
C63 C70 C72 110.0(2) . . ?
C63 C70 H70 107.4(18) . . ?
C71 C70 H70 108.1(18) . . ?
C72 C70 C71 109.7(2) . . ?
C72 C70 H70 108.0(18) . . ?
C13 C14 H14A 112.8(19) . . ?
C13 C14 H14B 107.7(19) . . ?
C13 C14 H14C 109.6(18) . . ?
H14A C14 H14B 107(3) . . ?
H14A C14 H14C 106(3) . . ?
H14B C14 H14C 114(3) . . ?
C58 C59 C64 121.5(3) . . ?
C60 C59 C58 118.6(3) . . ?
C60 C59 C64 119.8(3) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C59 C60 H60 114(2) . . ?
C61 C60 C59 122.3(3) . . ?
C61 C60 H60 123(2) . . ?
C70 C71 H71A 106(2) . . ?
C70 C71 H71B 114.0(16) . . ?
C70 C71 H71C 111(2) . . ?
H71A C71 H71B 112(3) . . ?
H71A C71 H71C 105(3) . . ?
H71B C71 H71C 108(3) . . ?
C99 C106 C108 112.4(2) . . ?
C99 C106 H106 109.9(18) . . ?
C108 C106 H106 101.5(18) . . ?
C107 C106 C99 111.3(2) . . ?
C107 C106 C108 109.7(2) . . ?
C107 C106 H106 111.6(18) . . ?
C10 C16 C17 112.9(2) . . ?
C10 C16 C18 111.5(2) . . ?
C10 C16 H16 108.3(16) . . ?
C17 C16 C18 109.3(2) . . ?
C17 C16 H16 107.8(16) . . ?
C18 C16 H16 106.9(17) . . ?
C52 C53 H53A 111.1(18) . . ?
C52 C53 H53B 113.1(19) . . ?
C52 C53 H53C 109(2) . . ?
H53A C53 H53B 107(3) . . ?
H53A C53 H53C 104(3) . . ?
H53B C53 H53C 112(3) . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 123.1(18) . . ?
C39 C40 H40 117.3(18) . . ?
C28 C30 H30A 112.9(17) . . ?
C28 C30 H30B 109.5(19) . . ?
C28 C30 H30C 113(2) . . ?
H30A C30 H30B 104(2) . . ?
H30A C30 H30C 105(3) . . ?
H30B C30 H30C 112(3) . . ?
C60 C61 C62 118.0(3) . . ?
C60 C61 C67 122.0(3) . . ?
C62 C61 C67 120.0(3) . . ?
C16 C18 H18A 111.0(19) . . ?
C16 C18 H18B 111.7(19) . . ?
C16 C18 H18C 109.8(16) . . ?
H18A C18 H18B 106(3) . . ?
H18A C18 H18C 110(2) . . ?
H18B C18 H18C 108(2) . . ?
C34 C35 H35A 111.9(16) . . ?
C34 C35 H35B 113.0(18) . . ?
C34 C35 H35C 109.4(19) . . ?
H35A C35 H35B 107(2) . . ?
H35A C35 H35C 105(2) . . ?
H35B C35 H35C 111(3) . . ?
C63 C62 C61 121.7(3) . . ?
C63 C62 H62 117.8(19) . . ?
C61 C62 H62 120.5(19) . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C106 C108 H10A 109.5 . . ?
C106 C108 H10B 109.5 . . ?
C106 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C100 C101 H10D 106(2) . . ?
C100 C101 H10E 107(2) . . ?
C100 C101 H10F 111(2) . . ?
H10D C101 H10E 109(3) . . ?
H10D C101 H10F 112(3) . . ?
H10E C101 H10F 112(3) . . ?
C106 C107 H10G 107.1(19) . . ?
C106 C107 H10H 108.8(17) . . ?
C106 C107 H10I 108(2) . . ?
H10G C107 H10H 100(2) . . ?
H10G C107 H10I 117(3) . . ?
H10H C107 H10I 115(3) . . ?
C95 C100 C101 111.3(2) . . ?
C95 C100 H100 104(2) . . ?
C101 C100 H100 111(2) . . ?
C102 C100 C95 114.1(3) . . ?
C102 C100 C101 109.5(3) . . ?
C102 C100 H100 106(2) . . ?
C97 C103 H103 108.4 . . ?
C97 C103 C105 111.9(3) . . ?
C104 C103 C97 111.3(3) . . ?
C104 C103 H103 108.4 . . ?
C104 C103 C105 108.3(4) . . ?
C105 C103 H103 108.4 . . ?
C100 C102 H10J 109.5 . . ?
C100 C102 H10K 109.5 . . ?
C100 C102 H10L 109.5 . . ?
H10J C102 H10K 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C59 C64 H64 105.5 . . ?
C59 C64 H64A 109.9 . . ?
C59 C64 C66 109.8(3) . . ?
C59 C64 C65A 110.5(6) . . ?
C65 C64 C59 116.0(6) . . ?
C65 C64 H64 105.5 . . ?
C65 C64 C66 113.7(5) . . ?
C66 C64 H64 105.5 . . ?
C66 C64 H64A 109.9 . . ?
C66 C64 C65A 106.7(5) . . ?
C65A C64 H64A 109.9 . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10N 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C103 C105 H10P 109.5 . . ?
C103 C105 H10Q 109.5 . . ?
C103 C105 H10R 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
C48 C55 H55 98.0 . . ?
C48 C55 H55A 96.5 . . ?
C48 C55 C57A 114.0(3) . . ?
C57 C55 C48 114.8(4) . . ?
C57 C55 H55 98.0 . . ?
C57 C55 C56 118.9(4) . . ?
C56 C55 C48 120.6(3) . . ?
C56 C55 H55 98.0 . . ?
C56 C55 H55A 96.5 . . ?
C56 C55 C57A 121.6(3) . . ?
C57A C55 H55A 96.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61 C67 H67 109.5 . . ?
C61 C67 H67A 101.3 . . ?
C61 C67 C68A 110.0(6) . . ?
C68 C67 C61 109.7(5) . . ?
C68 C67 H67 109.5 . . ?
C69 C67 C61 113.2(3) . . ?
C69 C67 H67 109.5 . . ?
C69 C67 H67A 101.3 . . ?
C69 C67 C68 105.5(4) . . ?
C69 C67 C68A 125.5(5) . . ?
C68A C67 H67A 101.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C64 C65A H65D 109.5 . . ?
C64 C65A H65E 109.5 . . ?
C64 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C55 C57A H57D 109.5 . . ?
C55 C57A H57E 109.5 . . ?
C55 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 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 S3 C73 C78 170.50(15) . . . . ?
La1 S3 C73 C74 -9.6(2) . . . . ?
La1 S1 C1 C6 -83.3(2) . . . . ?
La1 S1 C1 C2 103.9(2) . . . . ?
La1 S2 C37 C38 1.6(2) . . . . ?
La1 S2 C37 C42 -177.67(15) . . . . ?
La1 C80 C81 C82 -77.2(2) . . . . ?
La1 C80 C85 C87 54.6(2) . . . . ?
La1 C80 C85 C86 -177.54(16) . . . . ?
La1 C80 C79 C74 -111.03(19) . . . . ?
La1 C80 C79 C84 72.91(19) . . . . ?
La1 C45 C44 C49 -111.82(19) . . . . ?
La1 C45 C44 C43 72.27(19) . . . . ?
La1 C45 C46 C47 -68.37(19) . . . . ?
La1 C45 C46 C52 117.2(2) . . . . ?
La1 C46 C47 C48 -66.8(2) . . . . ?
La1 C46 C52 C54 -43.8(3) . . . . ?
La1 C46 C52 C53 -167.60(17) . . . . ?
S3 C73 C78 C94 3.6(3) . . . . ?
S3 C73 C78 C77 -177.45(18) . . . . ?
S3 C73 C74 C79 -5.1(3) . . . . ?
S3 C73 C74 C75 178.70(18) . . . . ?
S2 C37 C42 C58 -11.0(3) . . . . ?
S2 C37 C42 C41 174.26(19) . . . . ?
C83 C82 C81 La1 -64.81(19) . . . . ?
C83 C82 C81 C80 5.0(3) . . . . ?
C83 C82 C88 C89 -91.3(3) . . . . ?
C83 C82 C88 C90 31.4(3) . . . . ?
C83 C84 C79 C80 1.2(3) . . . . ?
C83 C84 C79 C74 -175.0(2) . . . . ?
C7 C2 C1 S1 6.8(3) . . . . ?
C7 C2 C1 C6 -166.1(2) . . . . ?
C7 C2 C3 C4 171.8(2) . . . . ?
C7 C8 C13 C14 92.2(3) . . . . ?
C7 C8 C13 C15 -143.1(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C7 C12 C11 C10 1.6(3) . . . . ?
C7 C12 C19 C20 128.7(2) . . . . ?
C7 C12 C19 C21 -109.3(3) . . . . ?
C6 C22 C27 C26 -173.1(2) . . . . ?
C6 C22 C27 C34 -2.2(3) . . . . ?
C73 C78 C94 C99 -104.1(3) . . . . ?
C73 C78 C94 C95 76.2(3) . . . . ?
C73 C78 C77 C76 -1.6(4) . . . . ?
C73 C74 C79 C80 100.9(3) . . . . ?
C73 C74 C79 C84 -82.9(3) . . . . ?
C73 C74 C75 C76 -1.0(4) . . . . ?
C24 C23 C22 C6 171.7(2) . . . . ?
C24 C23 C22 C27 2.8(3) . . . . ?
C24 C23 C28 C29 53.7(3) . . . . ?
C24 C23 C28 C30 -70.6(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C24 C25 C31 C32 -142.8(2) . . . . ?
C24 C25 C31 C33 93.1(3) . . . . ?
C78 C73 C74 C79 174.8(2) . . . . ?
C78 C73 C74 C75 -1.4(3) . . . . ?
C78 C94 C95 C96 -176.6(2) . . . . ?
C78 C94 C95 C100 6.2(3) . . . . ?
C82 C83 C84 C91 -173.8(2) . . . . ?
C82 C83 C84 C79 1.0(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C23 C24 C25 C31 -174.7(2) . . . . ?
C23 C22 C27 C26 -3.9(3) . . . . ?
C23 C22 C27 C34 167.0(2) . . . . ?
C22 C6 C5 C4 -168.9(2) . . . . ?
C22 C6 C1 S1 -8.4(3) . . . . ?
C22 C6 C1 C2 164.8(2) . . . . ?
C22 C23 C28 C29 -133.0(2) . . . . ?
C22 C23 C28 C30 102.7(3) . . . . ?
C22 C27 C34 C36 130.7(2) . . . . ?
C22 C27 C34 C35 -105.5(3) . . . . ?
C2 C7 C8 C13 -12.3(3) . . . . ?
C2 C7 C8 C9 161.1(2) . . . . ?
C2 C7 C12 C11 -161.9(2) . . . . ?
C2 C7 C12 C19 13.9(3) . . . . ?
C81 C80 C85 C87 144.7(2) . . . . ?
C81 C80 C85 C86 -87.4(3) . . . . ?
C81 C80 C79 C74 175.7(2) . . . . ?
C81 C80 C79 C84 -0.4(3) . . . . ?
C81 C82 C88 C89 79.7(3) . . . . ?
C81 C82 C88 C90 -157.5(2) . . . . ?
C74 C73 C78 C94 -176.4(2) . . . . ?
C74 C73 C78 C77 2.6(3) . . . . ?
C74 C75 C76 C77 2.1(4) . . . . ?
C45 C46 C47 C48 -3.5(4) . . . . ?
C45 C46 C52 C54 -131.1(2) . . . . ?
C45 C46 C52 C53 105.0(3) . . . . ?
C91 C84 C79 C80 176.0(2) . . . . ?
C91 C84 C79 C74 -0.2(3) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C25 C24 C23 C28 173.1(2) . . . . ?
C25 C26 C27 C22 2.6(3) . . . . ?
C25 C26 C27 C34 -168.5(2) . . . . ?
C5 C6 C22 C23 -80.7(3) . . . . ?
C5 C6 C22 C27 88.5(3) . . . . ?
C5 C6 C1 S1 -178.78(17) . . . . ?
C5 C6 C1 C2 -5.6(3) . . . . ?
C5 C4 C3 C2 -3.0(4) . . . . ?
C1 C6 C22 C23 108.4(3) . . . . ?
C1 C6 C22 C27 -82.4(3) . . . . ?
C1 C6 C5 C4 2.3(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C8 C7 C2 C1 74.0(3) . . . . ?
C8 C7 C2 C3 -97.3(2) . . . . ?
C8 C7 C12 C11 2.4(3) . . . . ?
C8 C7 C12 C19 178.3(2) . . . . ?
C8 C9 C10 C11 3.4(4) . . . . ?
C8 C9 C10 C16 -174.1(2) . . . . ?
C85 C80 C81 La1 -111.75(18) . . . . ?
C85 C80 C81 C82 171.0(2) . . . . ?
C85 C80 C79 C74 2.3(3) . . . . ?
C85 C80 C79 C84 -173.7(2) . . . . ?
C84 C83 C82 C81 -4.0(3) . . . . ?
C84 C83 C82 C88 167.2(2) . . . . ?
C12 C7 C2 C1 -121.7(3) . . . . ?
C12 C7 C2 C3 67.0(3) . . . . ?
C12 C7 C8 C13 -176.8(2) . . . . ?
C12 C7 C8 C9 -3.4(3) . . . . ?
C12 C11 C10 C9 -4.5(4) . . . . ?
C12 C11 C10 C16 173.1(2) . . . . ?
C79 C80 C81 La1 74.34(18) . . . . ?
C79 C80 C81 C82 -2.9(3) . . . . ?
C79 C80 C85 C87 -41.9(3) . . . . ?
C79 C80 C85 C86 86.0(3) . . . . ?
C79 C74 C75 C76 -177.2(2) . . . . ?
C88 C82 C81 La1 123.65(19) . . . . ?
C88 C82 C81 C80 -166.5(2) . . . . ?
C28 C23 C22 C6 -1.7(3) . . . . ?
C28 C23 C22 C27 -170.5(2) . . . . ?
C75 C74 C79 C80 -82.9(3) . . . . ?
C75 C74 C79 C84 93.3(3) . . . . ?
C75 C76 C77 C78 -0.8(4) . . . . ?
C3 C2 C1 S1 177.56(17) . . . . ?
C3 C2 C1 C6 4.6(3) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C13 C8 C9 C10 174.0(2) . . . . ?
C26 C25 C31 C32 43.6(3) . . . . ?
C26 C25 C31 C33 -80.5(3) . . . . ?
C26 C27 C34 C36 -58.5(3) . . . . ?
C26 C27 C34 C35 65.3(3) . . . . ?
C99 C94 C95 C96 3.7(3) . . . . ?
C99 C94 C95 C100 -173.5(2) . . . . ?
C99 C98 C97 C96 1.6(4) . . . . ?
C99 C98 C97 C103 -178.8(3) . . . . ?
C43 C38 C37 S2 4.2(3) . . . . ?
C43 C38 C37 C42 -176.5(2) . . . . ?
C43 C38 C39 C40 -179.3(2) . . . . ?
C43 C48 C55 C57 -105.8(5) . . . . ?
C43 C48 C55 C56 47.2(5) . . . . ?
C43 C48 C55 C57A -154.4(4) . . . . ?
C44 C45 C46 La1 70.4(2) . . . . ?
C44 C45 C46 C47 2.1(3) . . . . ?
C44 C45 C46 C52 -172.4(2) . . . . ?
C44 C43 C38 C37 75.5(3) . . . . ?
C44 C43 C38 C39 -103.9(3) . . . . ?
C44 C43 C48 C47 -0.9(3) . . . . ?
C44 C43 C48 C55 173.8(3) . . . . ?
C46 C45 C44 La1 -72.5(2) . . . . ?
C46 C45 C44 C49 175.7(2) . . . . ?
C46 C45 C44 C43 -0.2(3) . . . . ?
C46 C47 C48 C43 2.9(4) . . . . ?
C46 C47 C48 C55 -172.2(3) . . . . ?
C38 C43 C44 La1 -113.16(19) . . . . ?
C38 C43 C44 C45 178.6(2) . . . . ?
C38 C43 C44 C49 2.7(3) . . . . ?
C38 C43 C48 C47 -179.8(2) . . . . ?
C38 C43 C48 C55 -5.0(4) . . . . ?
C38 C37 C42 C58 169.8(2) . . . . ?
C38 C37 C42 C41 -5.0(3) . . . . ?
C38 C39 C40 C41 -3.2(4) . . . . ?
C11 C12 C19 C20 -55.3(3) . . . . ?
C11 C12 C19 C21 66.6(3) . . . . ?
C11 C10 C16 C17 67.0(3) . . . . ?
C11 C10 C16 C18 -56.5(3) . . . . ?
C47 C46 C52 C54 54.6(3) . . . . ?
C47 C46 C52 C53 -69.2(3) . . . . ?
C47 C48 C55 C57 69.1(6) . . . . ?
C47 C48 C55 C56 -137.9(3) . . . . ?
C47 C48 C55 C57A 20.5(5) . . . . ?
C94 C78 C77 C76 177.4(2) . . . . ?
C94 C99 C98 C97 1.8(4) . . . . ?
C94 C99 C106 C108 -147.6(2) . . . . ?
C94 C99 C106 C107 88.9(3) . . . . ?
C94 C95 C96 C97 -0.2(4) . . . . ?
C94 C95 C100 C101 77.8(3) . . . . ?
C94 C95 C100 C102 -157.6(2) . . . . ?
C19 C12 C11 C10 -174.5(2) . . . . ?
C93 C91 C84 C83 54.3(3) . . . . ?
C93 C91 C84 C79 -120.5(2) . . . . ?
C37 C38 C39 C40 1.3(4) . . . . ?
C37 C42 C58 C63 94.3(3) . . . . ?
C37 C42 C58 C59 -88.8(3) . . . . ?
C37 C42 C41 C40 3.2(4) . . . . ?
C31 C25 C26 C27 173.5(2) . . . . ?
C9 C8 C13 C14 -81.2(3) . . . . ?
C9 C8 C13 C15 43.5(3) . . . . ?
C9 C10 C16 C17 -115.6(3) . . . . ?
C9 C10 C16 C18 120.9(3) . . . . ?
C52 C46 C47 C48 171.1(2) . . . . ?
C98 C99 C94 C78 175.8(2) . . . . ?
C98 C99 C94 C95 -4.5(3) . . . . ?
C98 C99 C106 C108 33.7(3) . . . . ?
C98 C99 C106 C107 -89.8(3) . . . . ?
C98 C97 C96 C95 -2.5(4) . . . . ?
C98 C97 C103 C104 68.5(4) . . . . ?
C98 C97 C103 C105 -52.8(4) . . . . ?
C42 C58 C63 C70 -0.6(4) . . . . ?
C42 C58 C63 C62 177.4(2) . . . . ?
C42 C58 C59 C60 -177.2(2) . . . . ?
C42 C58 C59 C64 0.0(4) . . . . ?
C42 C41 C40 C39 0.9(4) . . . . ?
C48 C43 C44 La1 67.9(2) . . . . ?
C48 C43 C44 C45 -0.4(3) . . . . ?
C48 C43 C44 C49 -176.2(2) . . . . ?
C48 C43 C38 C37 -105.6(3) . . . . ?
C48 C43 C38 C39 75.0(3) . . . . ?
C77 C78 C94 C99 76.9(3) . . . . ?
C77 C78 C94 C95 -102.8(3) . . . . ?
C58 C42 C41 C40 -171.8(2) . . . . ?
C58 C63 C70 C71 -142.3(3) . . . . ?
C58 C63 C70 C72 94.4(3) . . . . ?
C58 C63 C62 C61 -0.5(4) . . . . ?
C58 C59 C60 C61 -0.3(5) . . . . ?
C58 C59 C64 C65 134.5(5) . . . . ?
C58 C59 C64 C66 -94.9(3) . . . . ?
C58 C59 C64 C65A 147.6(4) . . . . ?
C41 C42 C58 C63 -90.9(3) . . . . ?
C41 C42 C58 C59 85.9(3) . . . . ?
C51 C49 C44 La1 179.80(17) . . . . ?
C51 C49 C44 C45 -92.9(3) . . . . ?
C51 C49 C44 C43 82.9(3) . . . . ?
C63 C58 C59 C60 -0.3(4) . . . . ?
C63 C58 C59 C64 176.9(3) . . . . ?
C92 C91 C84 C83 -70.3(3) . . . . ?
C92 C91 C84 C79 115.0(2) . . . . ?
C50 C49 C44 La1 -55.6(2) . . . . ?
C50 C49 C44 C45 31.6(3) . . . . ?
C50 C49 C44 C43 -152.5(2) . . . . ?
C39 C38 C37 S2 -176.41(19) . . . . ?
C39 C38 C37 C42 2.8(4) . . . . ?
C96 C97 C103 C104 -112.0(4) . . . . ?
C96 C97 C103 C105 126.7(4) . . . . ?
C96 C95 C100 C101 -99.3(3) . . . . ?
C96 C95 C100 C102 25.3(4) . . . . ?
C70 C63 C62 C61 177.6(3) . . . . ?
C59 C58 C63 C70 -177.4(2) . . . . ?
C59 C58 C63 C62 0.7(4) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C59 C60 C61 C67 178.8(3) . . . . ?
C60 C59 C64 C65 -48.3(5) . . . . ?
C60 C59 C64 C66 82.3(4) . . . . ?
C60 C59 C64 C65A -35.2(5) . . . . ?
C60 C61 C62 C63 -0.1(5) . . . . ?
C60 C61 C67 C68 -61.8(5) . . . . ?
C60 C61 C67 C69 55.7(6) . . . . ?
C60 C61 C67 C68A -90.1(7) . . . . ?
C106 C99 C94 C78 -2.9(3) . . . . ?
C106 C99 C94 C95 176.8(2) . . . . ?
C106 C99 C98 C97 -179.5(2) . . . . ?
C62 C63 C70 C71 39.7(4) . . . . ?
C62 C63 C70 C72 -83.6(3) . . . . ?
C62 C61 C67 C68 116.5(5) . . . . ?
C62 C61 C67 C69 -126.0(4) . . . . ?
C62 C61 C67 C68A 88.2(7) . . . . ?
C100 C95 C96 C97 177.0(3) . . . . ?
C103 C97 C96 C95 178.0(3) . . . . ?
C64 C59 C60 C61 -177.5(3) . . . . ?
C67 C61 C62 C63 -178.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.820 -0.413 1994.7 370.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_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_mrl26
_database_code_depnum_ccdc_archive 'CCDC 2391514'
loop_
_audit_author_name
_audit_author_address
'Makayla Luevano' 'University of California, Irvine'
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2024-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)

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         '0.5(C72 H98 I4 Nd2 S2), C7 H8'
_chemical_formula_sum            'C43 H57 I2 Nd S'
_chemical_formula_weight         1003.98
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.301(3)
_cell_length_b                   16.545(3)
_cell_length_c                   19.403(4)
_cell_angle_alpha                75.445(3)
_cell_angle_beta                 79.623(3)
_cell_angle_gamma                74.563(3)
_cell_volume                     4251.9(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    93.14
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.661
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0638 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.8676.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1988
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 1.00 1.00 0.0820
2.00 -1.00 -1.00 0.1370
0.00 0.00 -1.00 0.0700
0.00 0.00 1.00 0.0730
-3.00 1.00 1.00 0.0750
2.00 -1.00 1.00 0.1370
1.00 0.00 -3.00 0.0820
-1.00 0.00 3.00 0.0820
1.00 -1.00 3.00 0.1020
0.00 1.00 -3.00 0.0840
1.00 1.00 -2.00 0.0830
-3.00 0.00 1.00 0.0750
0.00 -2.00 3.00 0.1080
-1.00 1.00 -1.00 0.0980
3.00 3.00 -2.00 0.1020
-3.00 0.00 -1.00 0.0770
-1.00 -3.00 0.00 0.1070
-1.00 -3.00 -1.00 0.1020
1.00 1.00 1.00 0.0920
-1.00 -2.00 -2.00 0.0840
-3.00 -1.00 -3.00 0.0770
0.00 1.00 1.00 0.1160

_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.164
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            128529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.138
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      93.14
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                26060
_reflns_number_total             32098
_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 APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (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         0.864
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         32098
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+0.7437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C76 \\sim C76A \\sim C77 \\sim C77A \\sim C78 \\sim C78A \\sim C79 \\sim C79A
\\sim C80 \\sim C80A \\sim C81 \\sim C81A \\sim C82 \\sim C82A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: C76A(0.4) C77A(0.4) H77A(0.4) C78A(0.4) H78A(0.4) C79A(0.4)
 H79A(0.4) C80A(0.4) H80A(0.4) C81A(0.4) H81A(0.4) C81(0.6) H81(0.6) C80(0.6)
 H80(0.6) C79(0.6) H79(0.6) C78(0.6) H78(0.6) C77(0.6) H77(0.6) C76(0.6)
 C82(0.6) H82D(0.6) H82E(0.6) H82F(0.6) C82A(0.4) H82A(0.4) H82B(0.4) H82C(0.4)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34), C49(H49),
 C52(H52), C55(H55), C64(H64), C67(H67), C70(H70)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C26(H26), C39(H39),
 C40(H40), C41(H41), C45(H45), C47(H47), C60(H60), C62(H62), C77A(H77A),
 C78A(H78A), C79A(H79A), C80A(H80A), C81A(H81A), C81(H81), C80(H80), C79(H79),
 C78(H78), C77(H77), C83(H83), C84(H84), C85(H85), C92(H92), C93(H93)
4.c Fitted hexagon refined as free rotating group:
 C76A(C77A,C78A,C79A,C80A,C81A), C81(C80,C79,C78,C77,C76)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C82(H82D,H82E,H82F), C82A(H82A,H82B,
 H82C), C86(H86A,H86B,H86C)
;
_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
Nd1 Nd 0.38056(2) 0.27601(2) 0.57949(2) 0.01028(2) Uani 1 1 d . . . . .
Nd2 Nd 0.17075(2) 0.20094(2) 0.45131(2) 0.01054(2) Uani 1 1 d . . . . .
I1 I 0.31945(2) 0.46464(2) 0.51710(2) 0.01926(3) Uani 1 1 d . . . . .
I2 I 0.39560(2) 0.18225(2) 0.45480(2) 0.01800(3) Uani 1 1 d . . . . .
I3 I 0.16177(2) 0.26555(2) 0.59050(2) 0.01684(3) Uani 1 1 d . . . . .
I4 I 0.19920(2) 0.01028(2) 0.50496(2) 0.01885(3) Uani 1 1 d . . . . .
S1 S 0.31663(3) 0.23104(3) 0.72048(3) 0.01395(9) Uani 1 1 d . . . . .
S2 S 0.23670(3) 0.25548(3) 0.31035(3) 0.01360(9) Uani 1 1 d . . . . .
C1 C 0.40560(14) 0.21625(12) 0.77805(10) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.50283(13) 0.22018(12) 0.74990(10) 0.0123(3) Uani 1 1 d . . . . .
C3 C 0.57366(14) 0.20235(12) 0.79568(11) 0.0155(4) Uani 1 1 d . . . . .
H3 H 0.6394 0.2032 0.7763 0.019 Uiso 1 1 calc R U . . .
C4 C 0.54866(14) 0.18320(13) 0.86966(11) 0.0176(4) Uani 1 1 d . . . . .
H4 H 0.5971 0.1705 0.9009 0.021 Uiso 1 1 calc R U . . .
C5 C 0.45198(14) 0.18289(13) 0.89746(11) 0.0163(4) Uani 1 1 d . . . . .
H5 H 0.4349 0.1712 0.9480 0.020 Uiso 1 1 calc R U . . .
C6 C 0.37931(13) 0.19940(12) 0.85283(10) 0.0127(4) Uani 1 1 d . . . . .
C7 C 0.53059(13) 0.23804(12) 0.67055(10) 0.0118(3) Uani 1 1 d . . . . .
C8 C 0.55472(13) 0.16816(12) 0.63536(10) 0.0129(4) Uani 1 1 d . . . . .
C9 C 0.58204(13) 0.18290(12) 0.56094(10) 0.0131(4) Uani 1 1 d . . . . .
H9 H 0.5980 0.1358 0.5379 0.016 Uiso 1 1 calc R U . . .
C10 C 0.58661(13) 0.26488(12) 0.51935(10) 0.0124(4) Uani 1 1 d . . . . .
C11 C 0.56247(13) 0.33251(12) 0.55501(10) 0.0121(3) Uani 1 1 d . . . . .
H11 H 0.5647 0.3885 0.5277 0.014 Uiso 1 1 calc R U . . .
C12 C 0.53491(13) 0.32175(12) 0.62981(10) 0.0125(4) Uani 1 1 d . . . . .
C13 C 0.55714(15) 0.07657(12) 0.67765(11) 0.0172(4) Uani 1 1 d . . . . .
H13 H 0.5185 0.0794 0.7257 0.021 Uiso 1 1 calc R U . . .
C14 C 0.66413(17) 0.03282(15) 0.68902(13) 0.0308(6) Uani 1 1 d . . . . .
H14A H 0.7047 0.0358 0.6424 0.046 Uiso 1 1 calc R U . . .
H14B H 0.6689 -0.0274 0.7135 0.046 Uiso 1 1 calc R U . . .
H14C H 0.6870 0.0622 0.7184 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5138(2) 0.02578(15) 0.64146(14) 0.0361(6) Uani 1 1 d . . . . .
H15A H 0.5526 0.0200 0.5951 0.054 Uiso 1 1 calc R U . . .
H15B H 0.4463 0.0560 0.6339 0.054 Uiso 1 1 calc R U . . .
H15C H 0.5147 -0.0313 0.6721 0.054 Uiso 1 1 calc R U . . .
C16 C 0.62154(13) 0.27665(12) 0.43929(10) 0.0137(4) Uani 1 1 d . . . . .
H16 H 0.6130 0.2267 0.4228 0.016 Uiso 1 1 calc R U . . .
C17 C 0.73059(15) 0.27554(16) 0.42676(12) 0.0257(5) Uani 1 1 d . . . . .
H17A H 0.7669 0.2213 0.4536 0.039 Uiso 1 1 calc R U . . .
H17B H 0.7409 0.3235 0.4432 0.039 Uiso 1 1 calc R U . . .
H17C H 0.7538 0.2811 0.3755 0.039 Uiso 1 1 calc R U . . .
C18 C 0.56508(16) 0.35837(14) 0.39460(11) 0.0228(5) Uani 1 1 d . . . . .
H18A H 0.5848 0.3584 0.3435 0.034 Uiso 1 1 calc R U . . .
H18B H 0.5792 0.4084 0.4054 0.034 Uiso 1 1 calc R U . . .
H18C H 0.4949 0.3610 0.4060 0.034 Uiso 1 1 calc R U . . .
C19 C 0.51569(14) 0.40236(12) 0.66023(11) 0.0151(4) Uani 1 1 d . . . . .
H19 H 0.5036 0.4521 0.6186 0.018 Uiso 1 1 calc R U . . .
C20 C 0.60690(16) 0.40796(14) 0.68853(13) 0.0225(5) Uani 1 1 d . . . . .
H20A H 0.5959 0.4641 0.7007 0.034 Uiso 1 1 calc R U . . .
H20B H 0.6632 0.4009 0.6515 0.034 Uiso 1 1 calc R U . . .
H20C H 0.6199 0.3625 0.7314 0.034 Uiso 1 1 calc R U . . .
C21 C 0.42650(16) 0.41731(14) 0.71646(12) 0.0220(4) Uani 1 1 d . . . . .
H21A H 0.3703 0.4068 0.7007 0.033 Uiso 1 1 calc R U . . .
H21B H 0.4116 0.4767 0.7223 0.033 Uiso 1 1 calc R U . . .
H21C H 0.4405 0.3780 0.7623 0.033 Uiso 1 1 calc R U . . .
C22 C 0.27616(14) 0.19809(13) 0.88515(10) 0.0144(4) Uani 1 1 d . . . . .
C23 C 0.20782(14) 0.27556(13) 0.89341(11) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.11269(15) 0.27247(13) 0.92379(11) 0.0183(4) Uani 1 1 d . . . . .
H24 H 0.0669 0.3247 0.9288 0.022 Uiso 1 1 calc R U . . .
C25 C 0.08173(14) 0.19608(14) 0.94712(11) 0.0175(4) Uani 1 1 d . . . . .
C26 C 0.15050(14) 0.12003(13) 0.93950(11) 0.0175(4) Uani 1 1 d . . . . .
H26 H 0.1312 0.0670 0.9556 0.021 Uiso 1 1 calc R U . . .
C27 C 0.24741(14) 0.11981(13) 0.90866(11) 0.0153(4) Uani 1 1 d . . . . .
C28 C 0.23558(15) 0.36183(13) 0.87085(11) 0.0191(4) Uani 1 1 d . . . . .
H28 H 0.3059 0.3513 0.8500 0.023 Uiso 1 1 calc R U . . .
C29 C 0.17590(18) 0.42308(14) 0.81226(12) 0.0268(5) Uani 1 1 d . . . . .
H29A H 0.1068 0.4367 0.8317 0.040 Uiso 1 1 calc R U . . .
H29B H 0.1835 0.3956 0.7717 0.040 Uiso 1 1 calc R U . . .
H29C H 0.1994 0.4761 0.7959 0.040 Uiso 1 1 calc R U . . .
C30 C 0.22596(19) 0.40251(15) 0.93519(13) 0.0290(5) Uani 1 1 d . . . . .
H30A H 0.2647 0.3622 0.9717 0.043 Uiso 1 1 calc R U . . .
H30B H 0.1572 0.4160 0.9555 0.043 Uiso 1 1 calc R U . . .
H30C H 0.2498 0.4553 0.9196 0.043 Uiso 1 1 calc R U . . .
C31 C -0.02480(15) 0.19948(14) 0.97917(12) 0.0203(4) Uani 1 1 d . . . . .
H31 H -0.0663 0.2404 0.9430 0.024 Uiso 1 1 calc R U . . .
C32 C -0.04916(17) 0.23618(18) 1.04695(14) 0.0333(6) Uani 1 1 d . . . . .
H32A H -0.0114 0.1969 1.0844 0.050 Uiso 1 1 calc R U . . .
H32B H -0.1191 0.2430 1.0637 0.050 Uiso 1 1 calc R U . . .
H32C H -0.0326 0.2922 1.0361 0.050 Uiso 1 1 calc R U . . .
C33 C -0.05439(16) 0.11471(14) 0.99434(13) 0.0235(5) Uani 1 1 d . . . . .
H33A H -0.0187 0.0739 1.0323 0.035 Uiso 1 1 calc R U . . .
H33B H -0.0388 0.0918 0.9507 0.035 Uiso 1 1 calc R U . . .
H33C H -0.1248 0.1236 1.0099 0.035 Uiso 1 1 calc R U . . .
C34 C 0.31843(15) 0.03474(13) 0.90142(11) 0.0174(4) Uani 1 1 d . . . . .
H34 H 0.3820 0.0479 0.8766 0.021 Uiso 1 1 calc R U . . .
C35 C 0.33764(17) -0.02322(14) 0.97488(12) 0.0252(5) Uani 1 1 d . . . . .
H35A H 0.3644 0.0061 1.0020 0.038 Uiso 1 1 calc R U . . .
H35B H 0.3845 -0.0768 0.9685 0.038 Uiso 1 1 calc R U . . .
H35C H 0.2762 -0.0361 1.0012 0.038 Uiso 1 1 calc R U . . .
C36 C 0.28427(17) -0.01157(15) 0.85554(14) 0.0281(5) Uani 1 1 d . . . . .
H36A H 0.3340 -0.0638 0.8496 0.042 Uiso 1 1 calc R U . . .
H36B H 0.2740 0.0262 0.8084 0.042 Uiso 1 1 calc R U . . .
H36C H 0.2228 -0.0269 0.8791 0.042 Uiso 1 1 calc R U . . .
C37 C 0.14306(13) 0.29047(12) 0.25325(10) 0.0118(3) Uani 1 1 d . . . . .
C38 C 0.04447(13) 0.29562(12) 0.28257(10) 0.0120(3) Uani 1 1 d . . . . .
C39 C -0.03063(14) 0.32780(12) 0.23929(11) 0.0148(4) Uani 1 1 d . . . . .
H39 H -0.0967 0.3329 0.2602 0.018 Uiso 1 1 calc R U . . .
C40 C -0.00872(14) 0.35248(13) 0.16546(11) 0.0170(4) Uani 1 1 d . . . . .
H40 H -0.0595 0.3739 0.1355 0.020 Uiso 1 1 calc R U . . .
C41 C 0.08816(14) 0.34555(13) 0.13597(11) 0.0161(4) Uani 1 1 d . . . . .
H41 H 0.1030 0.3613 0.0854 0.019 Uiso 1 1 calc R U . . .
C42 C 0.16491(13) 0.31599(12) 0.17872(10) 0.0128(4) Uani 1 1 d . . . . .
C43 C 0.01899(13) 0.27100(12) 0.36160(10) 0.0116(3) Uani 1 1 d . . . . .
C44 C 0.00177(13) 0.18893(12) 0.39497(10) 0.0123(4) Uani 1 1 d . . . . .
C45 C -0.02737(13) 0.17192(12) 0.46958(10) 0.0131(4) Uani 1 1 d . . . . .
H45 H -0.0376 0.1165 0.4925 0.016 Uiso 1 1 calc R U . . .
C46 C -0.04184(12) 0.23256(12) 0.51130(10) 0.0123(4) Uani 1 1 d . . . . .
C47 C -0.02224(13) 0.31308(12) 0.47672(10) 0.0125(4) Uani 1 1 d . . . . .
H47 H -0.0301 0.3550 0.5043 0.015 Uiso 1 1 calc R U . . .
C48 C 0.00845(13) 0.33340(12) 0.40313(10) 0.0126(4) Uani 1 1 d . . . . .
C49 C 0.00963(14) 0.11652(12) 0.35637(11) 0.0142(4) Uani 1 1 d . . . . .
H49 H 0.0143 0.0627 0.3945 0.017 Uiso 1 1 calc R U . . .
C50 C -0.08365(15) 0.12826(14) 0.32325(12) 0.0212(4) Uani 1 1 d . . . . .
H50A H -0.1404 0.1372 0.3596 0.032 Uiso 1 1 calc R U . . .
H50B H -0.0808 0.0769 0.3058 0.032 Uiso 1 1 calc R U . . .
H50C H -0.0895 0.1782 0.2831 0.032 Uiso 1 1 calc R U . . .
C51 C 0.09942(15) 0.09953(14) 0.30073(12) 0.0199(4) Uani 1 1 d . . . . .
H51A H 0.0907 0.1442 0.2568 0.030 Uiso 1 1 calc R U . . .
H51B H 0.1070 0.0433 0.2898 0.030 Uiso 1 1 calc R U . . .
H51C H 0.1579 0.1003 0.3201 0.030 Uiso 1 1 calc R U . . .
C52 C -0.07951(13) 0.21593(12) 0.59093(10) 0.0141(4) Uani 1 1 d . . . . .
H52 H -0.0417 0.2410 0.6154 0.017 Uiso 1 1 calc R U . . .
C53 C -0.18705(17) 0.26230(18) 0.60243(13) 0.0367(7) Uani 1 1 d . . . . .
H53A H -0.2078 0.2589 0.6538 0.055 Uiso 1 1 calc R U . . .
H53B H -0.2269 0.2351 0.5834 0.055 Uiso 1 1 calc R U . . .
H53C H -0.1953 0.3226 0.5774 0.055 Uiso 1 1 calc R U . . .
C54 C -0.06632(19) 0.12125(14) 0.62629(12) 0.0274(5) Uani 1 1 d . . . . .
H54A H 0.0029 0.0923 0.6192 0.041 Uiso 1 1 calc R U . . .
H54B H -0.1048 0.0954 0.6047 0.041 Uiso 1 1 calc R U . . .
H54C H -0.0886 0.1151 0.6777 0.041 Uiso 1 1 calc R U . . .
C55 C 0.02843(14) 0.42186(12) 0.36808(11) 0.0152(4) Uani 1 1 d . . . . .
H55 H 0.0626 0.4194 0.3187 0.018 Uiso 1 1 calc R U . . .
C56 C -0.06860(17) 0.48866(14) 0.36065(14) 0.0298(5) Uani 1 1 d . . . . .
H56A H -0.0559 0.5441 0.3338 0.045 Uiso 1 1 calc R U . . .
H56B H -0.1024 0.4944 0.4084 0.045 Uiso 1 1 calc R U . . .
H56C H -0.1095 0.4702 0.3350 0.045 Uiso 1 1 calc R U . . .
C57 C 0.09433(18) 0.44821(15) 0.40807(13) 0.0273(5) Uani 1 1 d . . . . .
H57A H 0.1566 0.4053 0.4109 0.041 Uiso 1 1 calc R U . . .
H57B H 0.0622 0.4520 0.4566 0.041 Uiso 1 1 calc R U . . .
H57C H 0.1065 0.5042 0.3823 0.041 Uiso 1 1 calc R U . . .
C58 C 0.26548(14) 0.32154(12) 0.14163(10) 0.0131(4) Uani 1 1 d . . . . .
C59 C 0.28746(14) 0.40297(12) 0.12278(11) 0.0150(4) Uani 1 1 d . . . . .
C60 C 0.37660(15) 0.41157(13) 0.08243(11) 0.0174(4) Uani 1 1 d . . . . .
H60 H 0.3913 0.4666 0.0693 0.021 Uiso 1 1 calc R U . . .
C61 C 0.44493(14) 0.34264(13) 0.06072(11) 0.0162(4) Uani 1 1 d . . . . .
C62 C 0.42227(14) 0.26235(13) 0.08119(11) 0.0149(4) Uani 1 1 d . . . . .
H62 H 0.4685 0.2144 0.0674 0.018 Uiso 1 1 calc R U . . .
C63 C 0.33386(13) 0.25024(12) 0.12133(10) 0.0124(3) Uani 1 1 d . . . . .
C64 C 0.21792(15) 0.48091(13) 0.14723(12) 0.0191(4) Uani 1 1 d . . . . .
H64 H 0.1556 0.4639 0.1704 0.023 Uiso 1 1 calc R U . . .
C65 C 0.19327(19) 0.55634(15) 0.08392(14) 0.0320(6) Uani 1 1 d . . . . .
H65A H 0.2529 0.5752 0.0606 0.048 Uiso 1 1 calc R U . . .
H65B H 0.1457 0.6039 0.1013 0.048 Uiso 1 1 calc R U . . .
H65C H 0.1654 0.5382 0.0493 0.048 Uiso 1 1 calc R U . . .
C66 C 0.26019(18) 0.50618(15) 0.20389(13) 0.0280(5) Uani 1 1 d . . . . .
H66A H 0.2715 0.4575 0.2448 0.042 Uiso 1 1 calc R U . . .
H66B H 0.2139 0.5551 0.2201 0.042 Uiso 1 1 calc R U . . .
H66C H 0.3222 0.5220 0.1830 0.042 Uiso 1 1 calc R U . . .
C67 C 0.53903(15) 0.35668(13) 0.01408(12) 0.0197(4) Uani 1 1 d . . . . .
H67 H 0.5561 0.4058 0.0264 0.024 Uiso 1 1 calc R U . . .
C68 C 0.52159(18) 0.38325(15) -0.06481(12) 0.0276(5) Uani 1 1 d . . . . .
H68A H 0.5825 0.3917 -0.0950 0.041 Uiso 1 1 calc R U . . .
H68B H 0.4713 0.4369 -0.0724 0.041 Uiso 1 1 calc R U . . .
H68C H 0.4998 0.3382 -0.0776 0.041 Uiso 1 1 calc R U . . .
C69 C 0.62639(16) 0.27919(15) 0.02589(14) 0.0269(5) Uani 1 1 d . . . . .
H69A H 0.6342 0.2613 0.0771 0.040 Uiso 1 1 calc R U . . .
H69B H 0.6859 0.2952 -0.0013 0.040 Uiso 1 1 calc R U . . .
H69C H 0.6148 0.2317 0.0095 0.040 Uiso 1 1 calc R U . . .
C70 C 0.31071(14) 0.16135(12) 0.14152(11) 0.0142(4) Uani 1 1 d . . . . .
H70 H 0.2760 0.1541 0.1915 0.017 Uiso 1 1 calc R U . . .
C71 C 0.24211(16) 0.15394(14) 0.09246(12) 0.0207(4) Uani 1 1 d . . . . .
H71A H 0.1803 0.1967 0.0972 0.031 Uiso 1 1 calc R U . . .
H71B H 0.2294 0.0963 0.1062 0.031 Uiso 1 1 calc R U . . .
H71C H 0.2726 0.1641 0.0426 0.031 Uiso 1 1 calc R U . . .
C72 C 0.40202(15) 0.08767(13) 0.14093(12) 0.0205(4) Uani 1 1 d . . . . .
H72A H 0.3830 0.0327 0.1590 0.031 Uiso 1 1 calc R U . . .
H72B H 0.4466 0.0929 0.1716 0.031 Uiso 1 1 calc R U . . .
H72C H 0.4348 0.0903 0.0918 0.031 Uiso 1 1 calc R U . . .
C76A C 0.6510(6) 0.3314(5) 0.1916(5) 0.0338(17) Uani 0.4 1 d G U P A 2
C77A C 0.5495(6) 0.3549(4) 0.2015(5) 0.0330(17) Uani 0.4 1 d G U P A 2
H77A H 0.5163 0.4120 0.1827 0.040 Uiso 0.4 1 calc R U P A 2
C78A C 0.4965(6) 0.2947(4) 0.2390(5) 0.0400(18) Uani 0.4 1 d G U P A 2
H78A H 0.4272 0.3108 0.2458 0.048 Uiso 0.4 1 calc R U P A 2
C79A C 0.5451(7) 0.2111(4) 0.2665(5) 0.057(2) Uani 0.4 1 d G U P A 2
H79A H 0.5089 0.1700 0.2921 0.068 Uiso 0.4 1 calc R U P A 2
C80A C 0.6466(7) 0.1877(4) 0.2566(6) 0.049(2) Uani 0.4 1 d G U P A 2
H80A H 0.6798 0.1305 0.2754 0.059 Uiso 0.4 1 calc R U P A 2
C81A C 0.6995(6) 0.2478(6) 0.2191(6) 0.0348(19) Uani 0.4 1 d G U P A 2
H81A H 0.7689 0.2318 0.2123 0.042 Uiso 0.4 1 calc R U P A 2
C81 C 0.7023(3) 0.2666(4) 0.2249(4) 0.0356(14) Uani 0.6 1 d G U P B 1
H81 H 0.7711 0.2461 0.2238 0.043 Uiso 0.6 1 calc R U P B 1
C80 C 0.6627(4) 0.3519(4) 0.1949(4) 0.0423(15) Uani 0.6 1 d G U P B 1
H80 H 0.7045 0.3898 0.1735 0.051 Uiso 0.6 1 calc R U P B 1
C79 C 0.5620(5) 0.3818(2) 0.1965(3) 0.0408(14) Uani 0.6 1 d G U P B 1
H79 H 0.5350 0.4401 0.1760 0.049 Uiso 0.6 1 calc R U P B 1
C78 C 0.5009(3) 0.3263(2) 0.2279(3) 0.0360(13) Uani 0.6 1 d G U P B 1
H78 H 0.4321 0.3468 0.2289 0.043 Uiso 0.6 1 calc R U P B 1
C77 C 0.5404(4) 0.2410(2) 0.2578(3) 0.0360(11) Uani 0.6 1 d G U P B 1
H77 H 0.4986 0.2031 0.2793 0.043 Uiso 0.6 1 calc R U P B 1
C76 C 0.6411(4) 0.2111(3) 0.2563(4) 0.0346(11) Uani 0.6 1 d G U P B 1
C82 C 0.6851(3) 0.1172(3) 0.2916(3) 0.0371(10) Uani 0.6 1 d . U P B 1
H82D H 0.7504 0.0982 0.2668 0.056 Uiso 0.6 1 calc R U P B 1
H82E H 0.6430 0.0807 0.2882 0.056 Uiso 0.6 1 calc R U P B 1
H82F H 0.6898 0.1132 0.3421 0.056 Uiso 0.6 1 calc R U P B 1
C82A C 0.7063(7) 0.3925(7) 0.1551(5) 0.067(2) Uani 0.4 1 d . U P A 2
H82A H 0.7081 0.3998 0.1032 0.100 Uiso 0.4 1 calc R U P A 2
H82B H 0.7730 0.3723 0.1680 0.100 Uiso 0.4 1 calc R U P A 2
H82C H 0.6759 0.4476 0.1689 0.100 Uiso 0.4 1 calc R U P A 2
C83 C -0.07700(18) 0.03288(16) 0.82974(13) 0.0288(5) Uani 1 1 d . . . . .
H83 H -0.0886 -0.0232 0.8429 0.035 Uiso 1 1 calc R U . . .
C84 C -0.15440(18) 0.10439(18) 0.83115(13) 0.0316(6) Uani 1 1 d . . . . .
H84 H -0.2193 0.0972 0.8455 0.038 Uiso 1 1 calc R U . . .
C85 C -0.13704(17) 0.18630(17) 0.81169(13) 0.0305(6) Uani 1 1 d . . . . .
H85 H -0.1904 0.2348 0.8129 0.037 Uiso 1 1 calc R U . . .
C86 C -0.0227(2) 0.28706(16) 0.76949(14) 0.0337(6) Uani 1 1 d . . . . .
H86A H -0.0566 0.3195 0.8062 0.051 Uiso 1 1 calc R U . . .
H86B H -0.0464 0.3168 0.7233 0.051 Uiso 1 1 calc R U . . .
H86C H 0.0478 0.2824 0.7654 0.051 Uiso 1 1 calc R U . . .
C91 C -0.04243(17) 0.19832(15) 0.79040(12) 0.0246(5) Uani 1 1 d . . . . .
C92 C 0.03425(16) 0.12608(15) 0.78956(12) 0.0236(5) Uani 1 1 d . . . . .
H92 H 0.0993 0.1329 0.7755 0.028 Uiso 1 1 calc R U . . .
C93 C 0.01698(18) 0.04439(15) 0.80893(13) 0.0271(5) Uani 1 1 d . . . . .
H93 H 0.0702 -0.0042 0.8079 0.033 Uiso 1 1 calc R U . . .


_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
Nd1 Cnt1 2.53(1) . ?
Nd2 Cnt2 2.55(1) . ?
Nd1 I1 2.9999(6) . ?
Nd1 I2 3.1349(5) . ?
Nd1 I3 3.1456(6) . ?
Nd1 S1 2.7040(7) . ?
Nd1 C7 2.8654(18) . ?
Nd1 C8 2.8632(18) . ?
Nd1 C9 2.8893(18) . ?
Nd1 C10 2.9427(19) . ?
Nd1 C11 2.9145(19) . ?
Nd1 C12 2.9045(19) . ?
Nd2 I2 3.1589(7) . ?
Nd2 I3 3.1155(5) . ?
Nd2 I4 3.0031(6) . ?
Nd2 S2 2.7327(7) . ?
Nd2 C43 2.8446(18) . ?
Nd2 C44 2.8968(18) . ?
Nd2 C45 2.9430(19) . ?
Nd2 C46 3.0094(18) . ?
Nd2 C47 2.9235(18) . ?
Nd2 C48 2.8475(18) . ?
S1 C1 1.7708(19) . ?
S2 C37 1.7763(19) . ?
C1 C2 1.412(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.493(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C6 C22 1.499(3) . ?
C7 C8 1.422(3) . ?
C7 C12 1.423(3) . ?
C8 C9 1.403(3) . ?
C8 C13 1.526(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(3) . ?
C10 C11 1.396(3) . ?
C10 C16 1.524(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(3) . ?
C12 C19 1.531(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.538(3) . ?
C13 C15 1.521(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.530(3) . ?
C16 C18 1.521(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.536(3) . ?
C19 C21 1.531(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.416(3) . ?
C22 C27 1.405(3) . ?
C23 C24 1.391(3) . ?
C23 C28 1.520(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(3) . ?
C25 C26 1.398(3) . ?
C25 C31 1.530(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.407(3) . ?
C27 C34 1.523(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.536(3) . ?
C28 C30 1.530(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.531(3) . ?
C31 C33 1.515(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.530(3) . ?
C34 C36 1.522(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.411(3) . ?
C37 C42 1.403(3) . ?
C38 C39 1.392(3) . ?
C38 C43 1.488(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.404(3) . ?
C42 C58 1.503(3) . ?
C43 C44 1.415(3) . ?
C43 C48 1.425(3) . ?
C44 C45 1.410(3) . ?
C44 C49 1.535(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(3) . ?
C46 C47 1.409(3) . ?
C46 C52 1.523(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(3) . ?
C48 C55 1.529(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.529(3) . ?
C49 C51 1.534(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.529(3) . ?
C52 C54 1.520(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.531(3) . ?
C55 C57 1.527(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.409(3) . ?
C58 C63 1.408(3) . ?
C59 C60 1.393(3) . ?
C59 C64 1.527(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.390(3) . ?
C61 C62 1.395(3) . ?
C61 C67 1.519(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.395(3) . ?
C63 C70 1.533(3) . ?
C64 H64 1.0000 . ?
C64 C65 1.530(3) . ?
C64 C66 1.534(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.530(3) . ?
C67 C69 1.536(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.531(3) . ?
C70 C72 1.532(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C76A C77A 1.3900 . ?
C76A C81A 1.3900 . ?
C76A C82A 1.418(11) . ?
C77A H77A 0.9500 . ?
C77A C78A 1.3900 . ?
C78A H78A 0.9500 . ?
C78A C79A 1.3900 . ?
C79A H79A 0.9500 . ?
C79A C80A 1.3900 . ?
C80A H80A 0.9500 . ?
C80A C81A 1.3900 . ?
C81A H81A 0.9500 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C81 C76 1.3900 . ?
C80 H80 0.9500 . ?
C80 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 C82 1.542(6) . ?
C82 H82D 0.9800 . ?
C82 H82E 0.9800 . ?
C82 H82F 0.9800 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C84 1.391(3) . ?
C83 C93 1.381(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(4) . ?
C85 H85 0.9500 . ?
C85 C91 1.393(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C91 1.510(3) . ?
C91 C92 1.392(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.385(3) . ?
C93 H93 0.9500 . ?

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
I1 Nd1 I2 106.384(14) . . ?
I1 Nd1 I3 88.510(8) . . ?
I2 Nd1 I3 79.749(5) . . ?
S1 Nd1 I1 113.857(12) . . ?
S1 Nd1 I2 129.883(16) . . ?
S1 Nd1 I3 72.908(12) . . ?
S1 Nd1 C7 66.65(4) . . ?
S1 Nd1 C8 78.25(4) . . ?
S1 Nd1 C9 106.21(4) . . ?
S1 Nd1 C10 124.90(4) . . ?
S1 Nd1 C11 112.57(4) . . ?
S1 Nd1 C12 84.64(4) . . ?
C7 Nd1 I1 111.97(4) . . ?
C7 Nd1 I2 123.32(4) . . ?
C7 Nd1 I3 139.24(4) . . ?
C7 Nd1 C9 50.16(5) . . ?
C7 Nd1 C10 58.80(5) . . ?
C7 Nd1 C11 49.81(5) . . ?
C7 Nd1 C12 28.54(5) . . ?
C8 Nd1 I1 133.34(4) . . ?
C8 Nd1 I2 95.31(4) . . ?
C8 Nd1 I3 136.56(4) . . ?
C8 Nd1 C7 28.74(5) . . ?
C8 Nd1 C9 28.22(5) . . ?
C8 Nd1 C10 50.08(5) . . ?
C8 Nd1 C11 57.82(5) . . ?
C8 Nd1 C12 50.43(5) . . ?
C9 Nd1 I1 121.46(4) . . ?
C9 Nd1 I2 74.57(4) . . ?
C9 Nd1 I3 144.83(4) . . ?
C9 Nd1 C10 27.86(5) . . ?
C9 Nd1 C11 48.67(5) . . ?
C9 Nd1 C12 58.09(5) . . ?
C10 Nd1 I1 93.67(4) . . ?
C10 Nd1 I2 79.05(4) . . ?
C10 Nd1 I3 158.43(4) . . ?
C11 Nd1 I1 76.69(4) . . ?
C11 Nd1 I2 104.57(4) . . ?
C11 Nd1 I3 165.19(4) . . ?
C11 Nd1 C10 27.56(5) . . ?
C12 Nd1 I1 84.68(4) . . ?
C12 Nd1 I2 128.71(4) . . ?
C12 Nd1 I3 151.49(4) . . ?
C12 Nd1 C10 49.96(5) . . ?
C12 Nd1 C11 28.09(5) . . ?
I3 Nd2 I2 79.840(5) . . ?
I4 Nd2 I2 89.430(6) . . ?
I4 Nd2 I3 102.820(12) . . ?
I4 Nd2 C46 92.13(4) . . ?
S2 Nd2 I2 77.161(13) . . ?
S2 Nd2 I3 133.924(16) . . ?
S2 Nd2 I4 116.205(12) . . ?
S2 Nd2 C43 66.40(4) . . ?
S2 Nd2 C44 84.24(4) . . ?
S2 Nd2 C45 111.98(4) . . ?
S2 Nd2 C46 123.83(4) . . ?
S2 Nd2 C47 105.94(4) . . ?
S2 Nd2 C48 78.10(4) . . ?
C43 Nd2 I2 142.87(4) . . ?
C43 Nd2 I3 120.79(4) . . ?
C43 Nd2 I4 112.40(4) . . ?
C43 Nd2 C44 28.52(5) . . ?
C43 Nd2 C45 49.45(5) . . ?
C43 Nd2 C46 57.92(5) . . ?
C43 Nd2 C47 49.84(5) . . ?
C43 Nd2 C48 28.99(5) . . ?
C44 Nd2 I2 155.64(4) . . ?
C44 Nd2 I3 124.52(4) . . ?
C44 Nd2 I4 84.76(4) . . ?
C44 Nd2 C45 27.94(5) . . ?
C44 Nd2 C46 49.29(5) . . ?
C44 Nd2 C47 57.83(5) . . ?
C45 Nd2 I2 165.03(4) . . ?
C45 Nd2 I3 100.04(4) . . ?
C45 Nd2 I4 75.95(4) . . ?
C45 Nd2 C46 27.05(5) . . ?
C46 Nd2 I2 154.86(4) . . ?
C46 Nd2 I3 75.34(4) . . ?
C47 Nd2 I2 142.79(4) . . ?
C47 Nd2 I3 71.71(4) . . ?
C47 Nd2 I4 119.56(4) . . ?
C47 Nd2 C45 48.19(5) . . ?
C47 Nd2 C46 27.43(5) . . ?
C48 Nd2 I2 137.18(4) . . ?
C48 Nd2 I3 93.17(4) . . ?
C48 Nd2 I4 133.02(4) . . ?
C48 Nd2 C44 50.76(5) . . ?
C48 Nd2 C45 57.74(5) . . ?
C48 Nd2 C46 49.53(5) . . ?
C48 Nd2 C47 28.01(5) . . ?
Nd1 I2 Nd2 99.153(6) . . ?
Nd2 I3 Nd1 99.859(6) . . ?
C1 S1 Nd1 114.01(7) . . ?
C37 S2 Nd2 113.50(7) . . ?
C2 C1 S1 120.83(14) . . ?
C6 C1 S1 119.59(15) . . ?
C6 C1 C2 119.58(17) . . ?
C1 C2 C7 119.51(16) . . ?
C3 C2 C1 120.28(18) . . ?
C3 C2 C7 120.10(17) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.31(18) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.40(18) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.66(18) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C22 121.50(16) . . ?
C5 C6 C1 118.67(18) . . ?
C5 C6 C22 119.83(17) . . ?
C2 C7 Nd1 118.58(11) . . ?
C8 C7 Nd1 75.54(10) . . ?
C8 C7 C2 118.22(17) . . ?
C8 C7 C12 119.52(17) . . ?
C12 C7 Nd1 77.25(10) . . ?
C12 C7 C2 122.26(17) . . ?
C7 C8 Nd1 75.72(10) . . ?
C7 C8 C13 121.14(17) . . ?
C9 C8 Nd1 76.92(10) . . ?
C9 C8 C7 119.46(17) . . ?
C9 C8 C13 119.30(17) . . ?
C13 C8 Nd1 121.04(12) . . ?
Nd1 C9 H9 118.8 . . ?
C8 C9 Nd1 74.85(10) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.25(18) . . ?
C10 C9 Nd1 78.19(10) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 Nd1 73.96(10) . . ?
C9 C10 C16 120.13(17) . . ?
C11 C10 Nd1 75.09(10) . . ?
C11 C10 C9 117.30(18) . . ?
C11 C10 C16 122.50(17) . . ?
C16 C10 Nd1 123.32(12) . . ?
Nd1 C11 H11 119.5 . . ?
C10 C11 Nd1 77.34(11) . . ?
C10 C11 H11 118.4 . . ?
C10 C11 C12 123.15(18) . . ?
C12 C11 Nd1 75.56(10) . . ?
C12 C11 H11 118.4 . . ?
C7 C12 Nd1 74.20(10) . . ?
C7 C12 C19 125.67(17) . . ?
C11 C12 Nd1 76.35(10) . . ?
C11 C12 C7 118.33(17) . . ?
C11 C12 C19 115.97(17) . . ?
C19 C12 Nd1 121.64(11) . . ?
C8 C13 H13 108.2 . . ?
C8 C13 C14 107.39(17) . . ?
C14 C13 H13 108.2 . . ?
C15 C13 C8 113.24(18) . . ?
C15 C13 H13 108.2 . . ?
C15 C13 C14 111.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 108.0 . . ?
C10 C16 C17 109.25(16) . . ?
C17 C16 H16 108.0 . . ?
C18 C16 C10 113.46(16) . . ?
C18 C16 H16 108.0 . . ?
C18 C16 C17 109.97(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19 106.0 . . ?
C12 C19 C20 111.31(16) . . ?
C12 C19 C21 117.05(16) . . ?
C20 C19 H19 106.0 . . ?
C21 C19 H19 106.0 . . ?
C21 C19 C20 109.82(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C6 120.12(18) . . ?
C27 C22 C6 120.14(17) . . ?
C27 C22 C23 119.72(18) . . ?
C22 C23 C28 122.00(18) . . ?
C24 C23 C22 118.94(19) . . ?
C24 C23 C28 119.06(17) . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.74(18) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 117.59(19) . . ?
C24 C25 C31 118.80(18) . . ?
C26 C25 C31 123.61(19) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.84(19) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 119.16(18) . . ?
C22 C27 C34 121.67(18) . . ?
C26 C27 C34 119.17(18) . . ?
C23 C28 H28 107.5 . . ?
C23 C28 C29 111.48(18) . . ?
C23 C28 C30 111.49(18) . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C29 111.15(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31 106.9 . . ?
C25 C31 C32 111.14(18) . . ?
C32 C31 H31 106.9 . . ?
C33 C31 C25 114.68(17) . . ?
C33 C31 H31 106.9 . . ?
C33 C31 C32 109.98(19) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34 107.4 . . ?
C27 C34 C35 111.39(17) . . ?
C35 C34 H34 107.4 . . ?
C36 C34 C27 112.17(17) . . ?
C36 C34 H34 107.4 . . ?
C36 C34 C35 110.85(18) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 S2 120.26(14) . . ?
C42 C37 S2 121.02(14) . . ?
C42 C37 C38 118.69(16) . . ?
C37 C38 C43 119.82(16) . . ?
C39 C38 C37 121.26(18) . . ?
C39 C38 C43 118.83(17) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.88(18) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.24(18) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.90(19) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C41 118.97(17) . . ?
C37 C42 C58 123.81(16) . . ?
C41 C42 C58 116.96(17) . . ?
C38 C43 Nd2 119.56(11) . . ?
C44 C43 Nd2 77.79(10) . . ?
C44 C43 C38 121.31(17) . . ?
C44 C43 C48 120.28(17) . . ?
C48 C43 Nd2 75.62(10) . . ?
C48 C43 C38 118.37(17) . . ?
C43 C44 Nd2 73.69(10) . . ?
C43 C44 C49 125.41(17) . . ?
C45 C44 Nd2 77.85(11) . . ?
C45 C44 C43 118.05(18) . . ?
C45 C44 C49 116.51(17) . . ?
C49 C44 Nd2 119.94(11) . . ?
Nd2 C45 H45 118.9 . . ?
C44 C45 Nd2 74.21(10) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 Nd2 79.13(11) . . ?
C46 C45 C44 123.09(18) . . ?
C46 C45 H45 118.5 . . ?
C45 C46 Nd2 73.82(10) . . ?
C45 C46 C47 117.44(18) . . ?
C45 C46 C52 122.97(17) . . ?
C47 C46 Nd2 72.89(10) . . ?
C47 C46 C52 119.57(17) . . ?
C52 C46 Nd2 124.62(11) . . ?
Nd2 C47 H47 119.2 . . ?
C46 C47 Nd2 79.68(10) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 Nd2 72.98(10) . . ?
C48 C47 C46 122.18(18) . . ?
C48 C47 H47 118.9 . . ?
C43 C48 Nd2 75.39(10) . . ?
C43 C48 C55 120.92(17) . . ?
C47 C48 Nd2 79.01(10) . . ?
C47 C48 C43 118.89(17) . . ?
C47 C48 C55 120.18(17) . . ?
C55 C48 Nd2 116.75(12) . . ?
C44 C49 H49 106.0 . . ?
C50 C49 C44 111.32(15) . . ?
C50 C49 H49 106.0 . . ?
C50 C49 C51 110.03(17) . . ?
C51 C49 C44 116.59(16) . . ?
C51 C49 H49 106.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52 107.6 . . ?
C46 C52 C53 110.03(16) . . ?
C53 C52 H52 107.6 . . ?
C54 C52 C46 113.71(17) . . ?
C54 C52 H52 107.6 . . ?
C54 C52 C53 110.07(18) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55 107.6 . . ?
C48 C55 C56 109.55(17) . . ?
C56 C55 H55 107.6 . . ?
C57 C55 C48 113.08(17) . . ?
C57 C55 H55 107.6 . . ?
C57 C55 C56 111.06(18) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C42 117.41(17) . . ?
C63 C58 C42 122.24(17) . . ?
C63 C58 C59 120.19(18) . . ?
C58 C59 C64 121.91(18) . . ?
C60 C59 C58 118.68(18) . . ?
C60 C59 C64 119.38(18) . . ?
C59 C60 H60 118.8 . . ?
C61 C60 C59 122.42(19) . . ?
C61 C60 H60 118.8 . . ?
C60 C61 C62 117.83(18) . . ?
C60 C61 C67 120.04(18) . . ?
C62 C61 C67 122.10(18) . . ?
C61 C62 H62 119.0 . . ?
C61 C62 C63 122.08(18) . . ?
C63 C62 H62 119.0 . . ?
C58 C63 C70 120.64(17) . . ?
C62 C63 C58 118.78(17) . . ?
C62 C63 C70 120.57(17) . . ?
C59 C64 H64 107.6 . . ?
C59 C64 C65 111.77(18) . . ?
C59 C64 C66 110.41(17) . . ?
C65 C64 H64 107.6 . . ?
C65 C64 C66 111.70(19) . . ?
C66 C64 H64 107.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C67 H67 107.4 . . ?
C61 C67 C68 109.46(18) . . ?
C61 C67 C69 114.06(18) . . ?
C68 C67 H67 107.4 . . ?
C68 C67 C69 110.71(19) . . ?
C69 C67 H67 107.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C70 H70 107.5 . . ?
C71 C70 C63 111.36(16) . . ?
C71 C70 H70 107.5 . . ?
C71 C70 C72 109.30(17) . . ?
C72 C70 C63 113.33(16) . . ?
C72 C70 H70 107.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C77A C76A C81A 120.0 . . ?
C77A C76A C82A 120.8(7) . . ?
C81A C76A C82A 119.2(7) . . ?
C76A C77A H77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C79A C78A C77A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C78A C79A H79A 120.0 . . ?
C78A C79A C80A 120.0 . . ?
C80A C79A H79A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C76A C81A H81A 120.0 . . ?
C80A C81A C76A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C76 120.0 . . ?
C76 C81 H81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C81 C76 C82 119.8(4) . . ?
C77 C76 C81 120.0 . . ?
C77 C76 C82 120.1(4) . . ?
C76 C82 H82D 109.5 . . ?
C76 C82 H82E 109.5 . . ?
C76 C82 H82F 109.5 . . ?
H82D C82 H82E 109.5 . . ?
H82D C82 H82F 109.5 . . ?
H82E C82 H82F 109.5 . . ?
C76A C82A H82A 109.5 . . ?
C76A C82A H82B 109.5 . . ?
C76A C82A H82C 109.5 . . ?
H82A C82A H82B 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C84 C83 H83 120.4 . . ?
C93 C83 H83 120.4 . . ?
C93 C83 C84 119.2(2) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.2(2) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 119.6 . . ?
C84 C85 C91 120.9(2) . . ?
C91 C85 H85 119.6 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C91 C86 H86A 109.5 . . ?
C91 C86 H86B 109.5 . . ?
C91 C86 H86C 109.5 . . ?
C85 C91 C86 121.3(2) . . ?
C92 C91 C85 118.3(2) . . ?
C92 C91 C86 120.4(2) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 C91 120.9(2) . . ?
C93 C92 H92 119.5 . . ?
C83 C93 C92 120.6(2) . . ?
C83 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?

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
Nd1 S1 C1 C2 -5.73(17) . . . . ?
Nd1 S1 C1 C6 174.99(13) . . . . ?
Nd1 C7 C8 C9 65.67(15) . . . . ?
Nd1 C7 C8 C13 -117.90(17) . . . . ?
Nd1 C7 C12 C11 -64.46(15) . . . . ?
Nd1 C7 C12 C19 117.90(17) . . . . ?
Nd1 C8 C9 C10 65.07(16) . . . . ?
Nd1 C8 C13 C14 171.21(14) . . . . ?
Nd1 C8 C13 C15 47.8(2) . . . . ?
Nd1 C9 C10 C11 63.28(15) . . . . ?
Nd1 C9 C10 C16 -119.60(16) . . . . ?
Nd1 C10 C11 C12 63.13(16) . . . . ?
Nd1 C10 C16 C17 174.44(13) . . . . ?
Nd1 C10 C16 C18 51.4(2) . . . . ?
Nd1 C11 C12 C7 63.31(15) . . . . ?
Nd1 C11 C12 C19 -118.82(15) . . . . ?
Nd1 C12 C19 C20 175.40(13) . . . . ?
Nd1 C12 C19 C21 48.0(2) . . . . ?
Nd2 S2 C37 C38 5.66(17) . . . . ?
Nd2 S2 C37 C42 -176.36(13) . . . . ?
Nd2 C43 C44 C45 66.15(15) . . . . ?
Nd2 C43 C44 C49 -115.47(17) . . . . ?
Nd2 C43 C48 C47 -68.36(15) . . . . ?
Nd2 C43 C48 C55 112.71(16) . . . . ?
Nd2 C44 C45 C46 65.28(17) . . . . ?
Nd2 C44 C49 C50 -173.20(13) . . . . ?
Nd2 C44 C49 C51 -45.9(2) . . . . ?
Nd2 C45 C46 C47 60.27(15) . . . . ?
Nd2 C45 C46 C52 -121.13(16) . . . . ?
Nd2 C46 C47 C48 62.21(16) . . . . ?
Nd2 C46 C52 C53 163.75(16) . . . . ?
Nd2 C46 C52 C54 -72.3(2) . . . . ?
Nd2 C47 C48 C43 66.39(15) . . . . ?
Nd2 C47 C48 C55 -114.68(16) . . . . ?
Nd2 C48 C55 C56 -167.70(14) . . . . ?
Nd2 C48 C55 C57 -43.2(2) . . . . ?
S1 C1 C2 C3 -175.35(15) . . . . ?
S1 C1 C2 C7 0.7(2) . . . . ?
S1 C1 C6 C5 176.27(14) . . . . ?
S1 C1 C6 C22 -3.2(3) . . . . ?
S2 C37 C38 C39 176.03(15) . . . . ?
S2 C37 C38 C43 -0.5(2) . . . . ?
S2 C37 C42 C41 -178.14(15) . . . . ?
S2 C37 C42 C58 -4.1(3) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
C1 C2 C7 Nd1 4.6(2) . . . . ?
C1 C2 C7 C8 -83.7(2) . . . . ?
C1 C2 C7 C12 97.2(2) . . . . ?
C1 C6 C22 C23 -84.3(2) . . . . ?
C1 C6 C22 C27 96.9(2) . . . . ?
C2 C1 C6 C5 -3.0(3) . . . . ?
C2 C1 C6 C22 177.52(17) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C2 C7 C8 Nd1 114.98(15) . . . . ?
C2 C7 C8 C9 -179.35(16) . . . . ?
C2 C7 C8 C13 -2.9(3) . . . . ?
C2 C7 C12 Nd1 -115.92(16) . . . . ?
C2 C7 C12 C11 179.62(16) . . . . ?
C2 C7 C12 C19 2.0(3) . . . . ?
C3 C2 C7 Nd1 -179.37(14) . . . . ?
C3 C2 C7 C8 92.4(2) . . . . ?
C3 C2 C7 C12 -86.7(2) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C22 179.79(18) . . . . ?
C5 C6 C22 C23 96.2(2) . . . . ?
C5 C6 C22 C27 -82.5(2) . . . . ?
C6 C1 C2 C3 3.9(3) . . . . ?
C6 C1 C2 C7 179.99(17) . . . . ?
C6 C22 C23 C24 -179.77(18) . . . . ?
C6 C22 C23 C28 -0.5(3) . . . . ?
C6 C22 C27 C26 179.35(18) . . . . ?
C6 C22 C27 C34 -0.8(3) . . . . ?
C7 C2 C3 C4 -178.12(18) . . . . ?
C7 C8 C9 Nd1 -65.03(15) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C7 C8 C13 C14 -97.2(2) . . . . ?
C7 C8 C13 C15 139.3(2) . . . . ?
C7 C12 C19 C20 82.6(2) . . . . ?
C7 C12 C19 C21 -44.8(3) . . . . ?
C8 C7 C12 Nd1 65.02(15) . . . . ?
C8 C7 C12 C11 0.6(3) . . . . ?
C8 C7 C12 C19 -177.08(17) . . . . ?
C8 C9 C10 Nd1 -63.41(16) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C8 C9 C10 C16 176.99(17) . . . . ?
C9 C8 C13 C14 79.2(2) . . . . ?
C9 C8 C13 C15 -44.2(3) . . . . ?
C9 C10 C11 Nd1 -62.67(15) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C9 C10 C16 C17 -95.6(2) . . . . ?
C9 C10 C16 C18 141.31(18) . . . . ?
C10 C11 C12 Nd1 -64.00(16) . . . . ?
C10 C11 C12 C7 -0.7(3) . . . . ?
C10 C11 C12 C19 177.18(16) . . . . ?
C11 C10 C16 C17 81.4(2) . . . . ?
C11 C10 C16 C18 -41.7(3) . . . . ?
C11 C12 C19 C20 -95.1(2) . . . . ?
C11 C12 C19 C21 137.49(19) . . . . ?
C12 C7 C8 Nd1 -65.93(15) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C12 C7 C8 C13 176.17(17) . . . . ?
C13 C8 C9 Nd1 118.47(16) . . . . ?
C13 C8 C9 C10 -176.46(17) . . . . ?
C16 C10 C11 Nd1 120.29(16) . . . . ?
C16 C10 C11 C12 -176.58(17) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C22 C23 C28 C29 118.7(2) . . . . ?
C22 C23 C28 C30 -116.4(2) . . . . ?
C22 C27 C34 C35 115.1(2) . . . . ?
C22 C27 C34 C36 -120.0(2) . . . . ?
C23 C22 C27 C26 0.6(3) . . . . ?
C23 C22 C27 C34 -179.57(18) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C23 C24 C25 C31 -179.40(19) . . . . ?
C24 C23 C28 C29 -62.0(2) . . . . ?
C24 C23 C28 C30 62.9(2) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C24 C25 C31 C32 -61.7(3) . . . . ?
C24 C25 C31 C33 172.75(19) . . . . ?
C25 C26 C27 C22 0.3(3) . . . . ?
C25 C26 C27 C34 -179.52(19) . . . . ?
C26 C25 C31 C32 118.5(2) . . . . ?
C26 C25 C31 C33 -7.0(3) . . . . ?
C26 C27 C34 C35 -65.1(2) . . . . ?
C26 C27 C34 C36 59.8(3) . . . . ?
C27 C22 C23 C24 -1.0(3) . . . . ?
C27 C22 C23 C28 178.28(18) . . . . ?
C28 C23 C24 C25 -178.77(19) . . . . ?
C31 C25 C26 C27 178.94(19) . . . . ?
C37 C38 C39 C40 2.5(3) . . . . ?
C37 C38 C43 Nd2 -5.0(2) . . . . ?
C37 C38 C43 C44 -98.5(2) . . . . ?
C37 C38 C43 C48 83.9(2) . . . . ?
C37 C42 C58 C59 -98.1(2) . . . . ?
C37 C42 C58 C63 86.4(2) . . . . ?
C38 C37 C42 C41 -0.1(3) . . . . ?
C38 C37 C42 C58 173.96(17) . . . . ?
C38 C39 C40 C41 -0.8(3) . . . . ?
C38 C43 C44 Nd2 117.33(16) . . . . ?
C38 C43 C44 C45 -176.52(16) . . . . ?
C38 C43 C44 C49 1.9(3) . . . . ?
C38 C43 C48 Nd2 -116.12(15) . . . . ?
C38 C43 C48 C47 175.52(16) . . . . ?
C38 C43 C48 C55 -3.4(2) . . . . ?
C39 C38 C43 Nd2 178.40(13) . . . . ?
C39 C38 C43 C44 84.9(2) . . . . ?
C39 C38 C43 C48 -92.6(2) . . . . ?
C39 C40 C41 C42 -1.4(3) . . . . ?
C40 C41 C42 C37 1.8(3) . . . . ?
C40 C41 C42 C58 -172.66(18) . . . . ?
C41 C42 C58 C59 76.1(2) . . . . ?
C41 C42 C58 C63 -99.4(2) . . . . ?
C42 C37 C38 C39 -2.0(3) . . . . ?
C42 C37 C38 C43 -178.50(17) . . . . ?
C42 C58 C59 C60 -174.01(18) . . . . ?
C42 C58 C59 C64 7.9(3) . . . . ?
C42 C58 C63 C62 174.06(17) . . . . ?
C42 C58 C63 C70 -4.6(3) . . . . ?
C43 C38 C39 C40 179.00(18) . . . . ?
C43 C44 C45 Nd2 -63.89(14) . . . . ?
C43 C44 C45 C46 1.4(3) . . . . ?
C43 C44 C49 C50 -82.5(2) . . . . ?
C43 C44 C49 C51 44.8(3) . . . . ?
C43 C48 C55 C56 103.9(2) . . . . ?
C43 C48 C55 C57 -131.69(19) . . . . ?
C44 C43 C48 Nd2 66.26(15) . . . . ?
C44 C43 C48 C47 -2.1(3) . . . . ?
C44 C43 C48 C55 178.98(16) . . . . ?
C44 C45 C46 Nd2 -62.88(16) . . . . ?
C44 C45 C46 C47 -2.6(3) . . . . ?
C44 C45 C46 C52 175.99(16) . . . . ?
C45 C44 C49 C50 95.9(2) . . . . ?
C45 C44 C49 C51 -136.77(18) . . . . ?
C45 C46 C47 Nd2 -60.77(15) . . . . ?
C45 C46 C47 C48 1.4(3) . . . . ?
C45 C46 C52 C53 -103.7(2) . . . . ?
C45 C46 C52 C54 20.3(3) . . . . ?
C46 C47 C48 Nd2 -65.54(16) . . . . ?
C46 C47 C48 C43 0.8(3) . . . . ?
C46 C47 C48 C55 179.78(16) . . . . ?
C47 C46 C52 C53 74.9(2) . . . . ?
C47 C46 C52 C54 -161.16(18) . . . . ?
C47 C48 C55 C56 -75.1(2) . . . . ?
C47 C48 C55 C57 49.4(2) . . . . ?
C48 C43 C44 Nd2 -65.13(15) . . . . ?
C48 C43 C44 C45 1.0(3) . . . . ?
C48 C43 C44 C49 179.40(16) . . . . ?
C49 C44 C45 Nd2 117.59(14) . . . . ?
C49 C44 C45 C46 -177.13(16) . . . . ?
C52 C46 C47 Nd2 120.59(15) . . . . ?
C52 C46 C47 C48 -177.20(16) . . . . ?
C58 C59 C60 C61 -0.6(3) . . . . ?
C58 C59 C64 C65 -126.0(2) . . . . ?
C58 C59 C64 C66 109.0(2) . . . . ?
C58 C63 C70 C71 77.7(2) . . . . ?
C58 C63 C70 C72 -158.57(18) . . . . ?
C59 C58 C63 C62 -1.3(3) . . . . ?
C59 C58 C63 C70 -179.98(18) . . . . ?
C59 C60 C61 C62 -0.6(3) . . . . ?
C59 C60 C61 C67 177.38(19) . . . . ?
C60 C59 C64 C65 55.9(3) . . . . ?
C60 C59 C64 C66 -69.0(2) . . . . ?
C60 C61 C62 C63 0.8(3) . . . . ?
C60 C61 C67 C68 -85.9(2) . . . . ?
C60 C61 C67 C69 149.4(2) . . . . ?
C61 C62 C63 C58 0.1(3) . . . . ?
C61 C62 C63 C70 178.75(18) . . . . ?
C62 C61 C67 C68 91.9(2) . . . . ?
C62 C61 C67 C69 -32.7(3) . . . . ?
C62 C63 C70 C71 -100.9(2) . . . . ?
C62 C63 C70 C72 22.8(3) . . . . ?
C63 C58 C59 C60 1.6(3) . . . . ?
C63 C58 C59 C64 -176.52(18) . . . . ?
C64 C59 C60 C61 177.51(19) . . . . ?
C67 C61 C62 C63 -177.05(19) . . . . ?
C76A C77A C78A C79A 0.0 . . . . ?
C77A C76A C81A C80A 0.0 . . . . ?
C77A C78A C79A C80A 0.0 . . . . ?
C78A C79A C80A C81A 0.0 . . . . ?
C79A C80A C81A C76A 0.0 . . . . ?
C81A C76A C77A C78A 0.0 . . . . ?
C81 C80 C79 C78 0.0 . . . . ?
C80 C81 C76 C77 0.0 . . . . ?
C80 C81 C76 C82 -178.0(5) . . . . ?
C80 C79 C78 C77 0.0 . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C78 C77 C76 C81 0.0 . . . . ?
C78 C77 C76 C82 178.0(5) . . . . ?
C76 C81 C80 C79 0.0 . . . . ?
C82A C76A C77A C78A -178.3(8) . . . . ?
C82A C76A C81A C80A 178.3(8) . . . . ?
C83 C84 C85 C91 0.1(4) . . . . ?
C84 C83 C93 C92 -0.1(4) . . . . ?
C84 C85 C91 C86 -179.7(2) . . . . ?
C84 C85 C91 C92 -0.4(3) . . . . ?
C85 C91 C92 C93 0.4(3) . . . . ?
C86 C91 C92 C93 179.7(2) . . . . ?
C91 C92 C93 C83 -0.2(3) . . . . ?
C93 C83 C84 C85 0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_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_mrl59
_database_code_depnum_ccdc_archive 'CCDC 2448128'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H57 La S, C6 H14'
_chemical_formula_sum            'C50 H71 La S'
_chemical_formula_weight         843.03
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9455(6)
_cell_length_b                   15.7077(5)
_cell_length_c                   18.2737(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.2280(10)
_cell_angle_gamma                90
_cell_volume                     4469.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1138 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.9574.
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    1.253
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 0.00 1.00 0.0240
-2.00 1.00 2.00 0.0160
-1.00 -1.00 -2.00 0.0460
-1.00 -2.00 0.00 0.0240
-1.00 -2.00 2.00 0.0100
-1.00 -1.00 1.00 0.0140
0.00 -1.00 0.00 0.0090
0.00 1.00 0.00 0.0330
1.00 2.00 1.00 0.0180
1.00 2.00 0.00 0.0220
1.00 1.00 2.00 0.0100
1.00 1.00 -1.00 0.0270
2.00 -1.00 -2.00 0.0370

_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87421
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_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                9832
_reflns_number_total             13635
_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 APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (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         0.979
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         13635
_refine_ls_number_restraints     541
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.025
_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)+(0.0395P)²+4.4131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1030
_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
2. Restrained distances
 C32A-C31A \\sim C32-C31 \\sim C33A-C31A \\sim C33-C31
 with sigma of 0.02
 S1A-C1 \\sim S1-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C40A \\sim C39 \\sim C39A \\sim C38 \\sim C38A \\sim C37A \\sim C37 \\sim C44A
\\sim C44 \\sim C43A \\sim C43 \\sim C42 \\sim C42A \\sim C41 \\sim C41A \\sim
C40: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C26A \\sim C26 \\sim C25A \\sim C25 \\sim C24A \\sim C24 \\sim C22A \\sim C22
\\sim C27 \\sim C27A \\sim C32A \\sim C31A \\sim C32 \\sim C33A \\sim C31 \\sim
C33 \\sim C23: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: La1(0.5) La1A(0.5) S1(0.5) S1A(0.5) C22A(0.5) C24A(0.5) H24A(0.5)
 C25A(0.5) C26(0.5) H26(0.5) C27(0.5) C22(0.5) C24(0.5) H24(0.5) C25(0.5)
 C26A(0.5) H26A(0.5) C27A(0.5) C31(0.5) H31(0.5) C31A(0.5) H31A(0.5) C32(0.5)
 H32A(0.5) H32B(0.5) H32C(0.5) C32A(0.5) H32D(0.5) H32E(0.5) H32F(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) H33C(0.5) C33A(0.5) H33D(0.5) H33E(0.5) H33F(0.5) C34(0.5)
 H34(0.5) C34A(0.5) H34A(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C35A(0.5)
 H35D(0.5) H35E(0.5) H35F(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C36A(0.5)
 H36D(0.5) H36E(0.5) H36F(0.5) C37(0.5) H37(0.5) C37A(0.5) H37A(0.5) C38(0.5)
 H38(0.5) C38A(0.5) H38A(0.5) C39(0.5) H39(0.5) C39A(0.5) H39A(0.5) C40(0.5)
 H40(0.5) C40A(0.5) H40A(0.5) C41(0.5) H41(0.5) C41A(0.5) H41A(0.5) C42(0.5)
 H42(0.5) C42A(0.5) H42A(0.5) C43(0.5) H43(0.5) C43A(0.5) H43A(0.5) C44(0.5)
 H44(0.5) C44A(0.5) H44A(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C45A(0.5)
 H45D(0.5) H45E(0.5) H45F(0.5) C46(0.5) H46A(0.5) H46B(0.5) C46A(0.5) H46C(0.5)
 H46D(0.5) C47(0.5) H47A(0.5) H47B(0.5) C47A(0.5) H47C(0.5) H47D(0.5) C48(0.5)
 H48A(0.5) H48B(0.5) C48A(0.5) H48C(0.5) H48D(0.5) C49(0.5) H49A(0.5) H49B(0.5)
 C49A(0.5) H49C(0.5) H49D(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5) C50A(0.5)
 H50D(0.5) H50E(0.5) H50F(0.5)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C31A(H31A), C34(H34),
 C34A(H34A)
5.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C46A(H46C,H46D), C47(H47A,H47B), C47A(H47C,H47D), C48(H48A,
 H48B), C48A(H48C,H48D), C49(H49A,H49B), C49A(H49C,H49D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24A(H24A), C26(H26), C24(H24),
 C26A(H26A), C37(H37), C37A(H37A), C38(H38), C38A(H38A), C39(H39), C39A(H39A),
 C40(H40), C40A(H40A), C41(H41), C41A(H41A), C42(H42), C42A(H42A), C43(H43),
 C43A(H43A), C44(H44), C44A(H44A)
5.d Fitted hexagon refined as free rotating group:
 C26(C27,C22,C23,C24,C25)
5.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), C33(H33A,H33B,H33C),
 C33A(H33D,H33E,H33F), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C36(H36A,H36B,
 H36C), C36A(H36D,H36E,H36F), C45(H45A,H45B,H45C), C45A(H45D,H45E,H45F),
 C50(H50A,H50B,H50C), C50A(H50D,H50E,H50F)
;
_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 0.86635(4) 0.48251(5) 0.20715(5) 0.01857(11) Uani 0.5 1 d . . P A 1
La1A La 0.88988(4) 0.49764(5) 0.21242(5) 0.02109(13) Uani 0.5 1 d . . P A 2
S1 S 0.7515(7) 0.4937(8) 0.2852(8) 0.0258(11) Uani 0.5 1 d D . P A 1
S1A S 0.7614(6) 0.5015(8) 0.2810(8) 0.0262(12) Uani 0.5 1 d D . P A 2
C1 C 0.66829(15) 0.56639(14) 0.23807(13) 0.0224(5) Uani 1 1 d D . . . .
C2 C 0.66076(15) 0.61489(13) 0.17073(12) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.59080(14) 0.66883(14) 0.13409(13) 0.0208(4) Uani 1 1 d . . . . .
H3 H 0.586512 0.700872 0.088580 0.025 Uiso 1 1 calc R U . . .
C4 C 0.52763(15) 0.67575(15) 0.16392(14) 0.0238(5) Uani 1 1 d . . . . .
H4 H 0.479636 0.712040 0.138830 0.029 Uiso 1 1 calc R U . . .
C5 C 0.53510(15) 0.62922(15) 0.23075(14) 0.0243(5) Uani 1 1 d . . . . .
H5 H 0.491955 0.634577 0.251430 0.029 Uiso 1 1 calc R U . . .
C6 C 0.60430(16) 0.57473(14) 0.26845(13) 0.0230(5) Uani 1 1 d . . . . .
C7 C 0.72650(15) 0.60802(13) 0.13608(12) 0.0193(4) Uani 1 1 d . . . . .
C8 C 0.71555(17) 0.54843(14) 0.07480(13) 0.0258(5) Uani 1 1 d . . . . .
C9 C 0.77442(19) 0.54722(16) 0.03923(14) 0.0319(6) Uani 1 1 d . . . . .
H9 H 0.768119 0.505578 -0.000386 0.038 Uiso 1 1 calc R U . A 1
C10 C 0.84256(17) 0.60486(16) 0.05945(14) 0.0292(5) Uani 1 1 d . . . . .
C11 C 0.85461(16) 0.66094(16) 0.12234(13) 0.0251(5) Uani 1 1 d . . . . .
H11 H 0.902249 0.698711 0.138938 0.030 Uiso 1 1 calc R U . A 2
C12 C 0.79835(14) 0.66295(14) 0.16157(13) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.6400(2) 0.48778(16) 0.04587(15) 0.0384(7) Uani 1 1 d . . . . .
H13 H 0.606960 0.495993 0.080149 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6666(3) 0.39426(19) 0.0514(2) 0.0700(12) Uani 1 1 d . . . . .
H14A H 0.615197 0.358258 0.032924 0.105 Uiso 1 1 calc R U . . .
H14B H 0.702667 0.380153 0.106860 0.105 Uiso 1 1 calc R U . . .
H14C H 0.698963 0.384379 0.018062 0.105 Uiso 1 1 calc R U . . .
C15 C 0.5809(2) 0.5110(2) -0.03963(17) 0.0493(8) Uani 1 1 d . . . . .
H15A H 0.561613 0.570052 -0.041316 0.074 Uiso 1 1 calc R U . . .
H15B H 0.530939 0.473018 -0.057952 0.074 Uiso 1 1 calc R U . . .
H15C H 0.612214 0.504742 -0.074372 0.074 Uiso 1 1 calc R U . . .
C16 C 0.89631(19) 0.6071(2) 0.00952(15) 0.0386(7) Uani 1 1 d . . . . .
H16 H 0.916611 0.547783 0.007221 0.046 Uiso 1 1 calc R U . . .
C17 C 0.84001(19) 0.63411(18) -0.07607(15) 0.0349(6) Uani 1 1 d . . . . .
H17A H 0.821115 0.693081 -0.076118 0.052 Uiso 1 1 calc R U . . .
H17B H 0.789730 0.596741 -0.097416 0.052 Uiso 1 1 calc R U . . .
H17C H 0.873256 0.629722 -0.109291 0.052 Uiso 1 1 calc R U . . .
C18 C 0.97492(19) 0.6634(3) 0.04378(18) 0.0562(10) Uani 1 1 d . . . . .
H18A H 0.957070 0.722367 0.045770 0.084 Uiso 1 1 calc R U . . .
H18B H 1.007683 0.660050 0.010059 0.084 Uiso 1 1 calc R U . . .
H18C H 1.010931 0.644119 0.097701 0.084 Uiso 1 1 calc R U . . .
C19 C 0.81659(14) 0.72327(14) 0.23147(13) 0.0207(4) Uani 1 1 d . . . . .
H19 H 0.773163 0.712000 0.254719 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8067(2) 0.81511(16) 0.20381(16) 0.0391(7) Uani 1 1 d . . . . .
H20A H 0.848523 0.827759 0.180578 0.059 Uiso 1 1 calc R U . . .
H20B H 0.816589 0.852840 0.249299 0.059 Uiso 1 1 calc R U . . .
H20C H 0.748449 0.824092 0.163656 0.059 Uiso 1 1 calc R U . . .
C21 C 0.90567(18) 0.7060(2) 0.29622(16) 0.0431(7) Uani 1 1 d . . . . .
H21A H 0.909439 0.646245 0.312824 0.065 Uiso 1 1 calc R U . . .
H21B H 0.915013 0.742915 0.342104 0.065 Uiso 1 1 calc R U . . .
H21C H 0.949577 0.717609 0.275191 0.065 Uiso 1 1 calc R U . . .
C22A C 0.6036(4) 0.5277(4) 0.3391(3) 0.0286(8) Uani 0.5 1 d . U P B 2
C24A C 0.6477(5) 0.5140(4) 0.4811(3) 0.0362(9) Uani 0.5 1 d . U P B 2
H24A H 0.683980 0.531540 0.533337 0.043 Uiso 0.5 1 calc R U P B 2
C25A C 0.5892(4) 0.4499(4) 0.4730(3) 0.0395(8) Uani 0.5 1 d . U P B 2
C26 C 0.5759(3) 0.39704(17) 0.3965(2) 0.0337(8) Uani 0.5 1 d G U P B 1
H26 H 0.548384 0.343207 0.389536 0.040 Uiso 0.5 1 calc R U P B 1
C27 C 0.5703(3) 0.4446(2) 0.33051(17) 0.0300(9) Uani 0.5 1 d G U P B 1
C22 C 0.6106(3) 0.5234(2) 0.34074(12) 0.0286(9) Uani 0.5 1 d G U P B 1
C23 C 0.65659(16) 0.55459(14) 0.41699(13) 0.0267(4) Uani 1 1 d G U . . .
C24 C 0.6623(3) 0.5070(2) 0.48301(12) 0.0353(9) Uani 0.5 1 d G U P B 1
H24 H 0.693722 0.528291 0.535119 0.042 Uiso 0.5 1 calc R U P B 1
C25 C 0.6220(3) 0.4282(2) 0.4728(2) 0.0377(8) Uani 0.5 1 d G U P B 1
C26A C 0.5390(4) 0.4231(4) 0.3966(3) 0.0362(9) Uani 0.5 1 d . U P B 2
H26A H 0.501460 0.376231 0.390247 0.043 Uiso 0.5 1 calc R U P B 2
C27A C 0.5409(4) 0.4613(4) 0.3289(3) 0.0322(9) Uani 0.5 1 d . U P B 2
C28 C 0.70873(15) 0.63577(14) 0.43060(14) 0.0237(5) Uani 1 1 d . . . . .
H28 H 0.708250 0.654323 0.378080 0.028 Uiso 1 1 calc R U . . .
C29 C 0.66773(18) 0.70640(17) 0.46089(17) 0.0361(6) Uani 1 1 d . . . . .
H29A H 0.668401 0.690371 0.512964 0.054 Uiso 1 1 calc R U . . .
H29B H 0.608283 0.714932 0.423159 0.054 Uiso 1 1 calc R U . . .
H29C H 0.700157 0.759294 0.466035 0.054 Uiso 1 1 calc R U . . .
C30 C 0.80195(17) 0.62136(18) 0.48682(16) 0.0343(6) Uani 1 1 d . . . . .
H30A H 0.834271 0.674442 0.492685 0.051 Uiso 1 1 calc R U . . .
H30B H 0.827171 0.577100 0.464955 0.051 Uiso 1 1 calc R U . . .
H30C H 0.804361 0.603266 0.538989 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6229(4) 0.3799(5) 0.5466(4) 0.0462(9) Uani 0.5 1 d D U P B 1
H31 H 0.619153 0.431503 0.577137 0.055 Uiso 0.5 1 calc R U P B 1
C31A C 0.5731(5) 0.4122(4) 0.5462(4) 0.0527(10) Uani 0.5 1 d D U P B 2
H31A H 0.509416 0.409174 0.529202 0.063 Uiso 0.5 1 calc R U P B 2
C32 C 0.5440(5) 0.3425(5) 0.5413(4) 0.0557(14) Uani 0.5 1 d D U P B 1
H32A H 0.538614 0.285321 0.518361 0.084 Uiso 0.5 1 calc R U P B 1
H32B H 0.495864 0.377813 0.507368 0.084 Uiso 0.5 1 calc R U P B 1
H32C H 0.543546 0.338613 0.594686 0.084 Uiso 0.5 1 calc R U P B 1
C32A C 0.6031(5) 0.4576(5) 0.6144(4) 0.0597(15) Uani 0.5 1 d D U P B 2
H32D H 0.666021 0.457435 0.636692 0.089 Uiso 0.5 1 calc R U P B 2
H32E H 0.582770 0.432117 0.652754 0.089 Uiso 0.5 1 calc R U P B 2
H32F H 0.582241 0.516353 0.603302 0.089 Uiso 0.5 1 calc R U P B 2
C33 C 0.7031(4) 0.3542(5) 0.5995(4) 0.0496(14) Uani 0.5 1 d D U P B 1
H33A H 0.697226 0.320930 0.642443 0.074 Uiso 0.5 1 calc R U P B 1
H33B H 0.738809 0.404394 0.622061 0.074 Uiso 0.5 1 calc R U P B 1
H33C H 0.730180 0.319114 0.571559 0.074 Uiso 0.5 1 calc R U P B 1
C33A C 0.6021(6) 0.3266(5) 0.5516(5) 0.0683(16) Uani 0.5 1 d D U P B 2
H33D H 0.572582 0.298094 0.500297 0.102 Uiso 0.5 1 calc R U P B 2
H33E H 0.589664 0.296658 0.592893 0.102 Uiso 0.5 1 calc R U P B 2
H33F H 0.664202 0.326014 0.565396 0.102 Uiso 0.5 1 calc R U P B 2
C34 C 0.5207(4) 0.4077(4) 0.2466(3) 0.0232(12) Uani 0.5 1 d . . P B 1
H34 H 0.518895 0.452923 0.207474 0.028 Uiso 0.5 1 calc R U P B 1
C34A C 0.4851(4) 0.4285(4) 0.2456(4) 0.0276(13) Uani 0.5 1 d . . P B 2
H34A H 0.473512 0.477729 0.208139 0.033 Uiso 0.5 1 calc R U P B 2
C35 C 0.4284(5) 0.3864(6) 0.2323(6) 0.0287(16) Uani 0.5 1 d . . P B 1
H35A H 0.427548 0.341133 0.268897 0.043 Uiso 0.5 1 calc R U P B 1
H35B H 0.398002 0.367146 0.177248 0.043 Uiso 0.5 1 calc R U P B 1
H35C H 0.399953 0.437195 0.241533 0.043 Uiso 0.5 1 calc R U P B 1
C35A C 0.3984(5) 0.3928(6) 0.2379(7) 0.0362(19) Uani 0.5 1 d . . P B 2
H35D H 0.407336 0.340498 0.269391 0.054 Uiso 0.5 1 calc R U P B 2
H35E H 0.363448 0.380243 0.181900 0.054 Uiso 0.5 1 calc R U P B 2
H35F H 0.368755 0.434889 0.257615 0.054 Uiso 0.5 1 calc R U P B 2
C36 C 0.5671(5) 0.3310(4) 0.2307(4) 0.0339(14) Uani 0.5 1 d . . P B 1
H36A H 0.571425 0.285888 0.269123 0.051 Uiso 0.5 1 calc R U P B 1
H36B H 0.624781 0.348052 0.236226 0.051 Uiso 0.5 1 calc R U P B 1
H36C H 0.534745 0.310020 0.176574 0.051 Uiso 0.5 1 calc R U P B 1
C36A C 0.5361(5) 0.3634(5) 0.2209(4) 0.0325(13) Uani 0.5 1 d . . P B 2
H36D H 0.589612 0.389293 0.223127 0.049 Uiso 0.5 1 calc R U P B 2
H36E H 0.502094 0.344311 0.166370 0.049 Uiso 0.5 1 calc R U P B 2
H36F H 0.549442 0.314508 0.257071 0.049 Uiso 0.5 1 calc R U P B 2
C37 C 1.0347(6) 0.4732(6) 0.3030(6) 0.0375(18) Uani 0.5 1 d . U P A 1
H37 H 1.070407 0.513615 0.339884 0.045 Uiso 0.5 1 calc R U P A 1
C37A C 1.0550(5) 0.4955(6) 0.3161(6) 0.0345(16) Uani 0.5 1 d . U P A 2
H37A H 1.086692 0.533332 0.357973 0.041 Uiso 0.5 1 calc R U P A 2
C38 C 1.0344(4) 0.4834(4) 0.2247(4) 0.0315(12) Uani 0.5 1 d . U P A 1
H38 H 1.071889 0.527322 0.222570 0.038 Uiso 0.5 1 calc R U P A 1
C38A C 1.0603(4) 0.5159(5) 0.2444(4) 0.0363(13) Uani 0.5 1 d . U P A 2
H38A H 1.095384 0.564353 0.248399 0.044 Uiso 0.5 1 calc R U P A 2
C39 C 0.9920(5) 0.4439(5) 0.1514(5) 0.0296(13) Uani 0.5 1 d . U P A 1
H39 H 1.008897 0.465150 0.111093 0.035 Uiso 0.5 1 calc R U P A 1
C39A C 1.0263(4) 0.4820(5) 0.1678(4) 0.0353(12) Uani 0.5 1 d . U P A 2
H39A H 1.045404 0.510889 0.132138 0.042 Uiso 0.5 1 calc R U P A 2
C40 C 0.9293(5) 0.3792(5) 0.1240(4) 0.0313(12) Uani 0.5 1 d . U P A 1
H40 H 0.912546 0.368795 0.068712 0.038 Uiso 0.5 1 calc R U P A 1
C40A C 0.9702(5) 0.4148(5) 0.1317(4) 0.0319(14) Uani 0.5 1 d . U P A 2
H40A H 0.960743 0.410152 0.077055 0.038 Uiso 0.5 1 calc R U P A 2
C41 C 0.8848(4) 0.3256(4) 0.1576(4) 0.0325(11) Uani 0.5 1 d . U P A 1
H41 H 0.844012 0.289757 0.119338 0.039 Uiso 0.5 1 calc R U P A 1
C41A C 0.9239(5) 0.3525(5) 0.1529(5) 0.0368(13) Uani 0.5 1 d . U P A 2
H41A H 0.886760 0.319689 0.109178 0.044 Uiso 0.5 1 calc R U P A 2
C42 C 0.8878(4) 0.3139(4) 0.2348(4) 0.0303(11) Uani 0.5 1 d . U P A 1
H42 H 0.850327 0.270046 0.237248 0.036 Uiso 0.5 1 calc R U P A 1
C42A C 0.9219(4) 0.3292(4) 0.2265(4) 0.0380(13) Uani 0.5 1 d . U P A 2
H42A H 0.887490 0.280321 0.222511 0.046 Uiso 0.5 1 calc R U P A 2
C43 C 0.9325(5) 0.3512(7) 0.3083(6) 0.0330(15) Uani 0.5 1 d . U P A 1
H43 H 0.918034 0.326171 0.348654 0.040 Uiso 0.5 1 calc R U P A 1
C43A C 0.9594(5) 0.3618(7) 0.3058(6) 0.0343(16) Uani 0.5 1 d . U P A 2
H43A H 0.944915 0.329749 0.342804 0.041 Uiso 0.5 1 calc R U P A 2
C44 C 0.9935(7) 0.4160(8) 0.3387(9) 0.0327(19) Uani 0.5 1 d . U P A 1
H44 H 1.011457 0.423940 0.394502 0.039 Uiso 0.5 1 calc R U P A 1
C44A C 1.0134(7) 0.4315(8) 0.3405(9) 0.0315(19) Uani 0.5 1 d . U P A 2
H44A H 1.024621 0.436421 0.395484 0.038 Uiso 0.5 1 calc R U P A 2
C45 C 0.9154(8) 0.3965(6) 0.4871(8) 0.060(3) Uani 0.5 1 d . U P C 1
H45A H 0.900411 0.436532 0.442517 0.090 Uiso 0.5 1 calc R U P C 1
H45B H 0.965801 0.363223 0.490798 0.090 Uiso 0.5 1 calc R U P C 1
H45C H 0.928566 0.428167 0.536732 0.090 Uiso 0.5 1 calc R U P C 1
C45A C 0.9039(13) 0.3731(10) 0.5044(11) 0.103(5) Uani 0.5 1 d . U P D 2
H45D H 0.893530 0.404339 0.455006 0.154 Uiso 0.5 1 calc R U P D 2
H45E H 0.930472 0.318066 0.502854 0.154 Uiso 0.5 1 calc R U P D 2
H45F H 0.942295 0.406220 0.549912 0.154 Uiso 0.5 1 calc R U P D 2
C46 C 0.8436(5) 0.3395(5) 0.4741(5) 0.0517(16) Uani 0.5 1 d . U P C 1
H46A H 0.793135 0.375880 0.466041 0.062 Uiso 0.5 1 calc R U P C 1
H46B H 0.856644 0.308394 0.524685 0.062 Uiso 0.5 1 calc R U P C 1
C46A C 0.8229(6) 0.3592(5) 0.5122(6) 0.072(2) Uani 0.5 1 d . U P D 2
H46C H 0.798605 0.414384 0.519214 0.087 Uiso 0.5 1 calc R U P D 2
H46D H 0.832325 0.323520 0.559567 0.087 Uiso 0.5 1 calc R U P D 2
C47 C 0.8151(5) 0.2742(6) 0.4088(5) 0.0550(17) Uani 0.5 1 d . U P C 1
H47A H 0.792155 0.304733 0.357250 0.066 Uiso 0.5 1 calc R U P C 1
H47B H 0.866588 0.242446 0.411204 0.066 Uiso 0.5 1 calc R U P C 1
C47A C 0.7617(6) 0.3155(5) 0.4387(5) 0.0644(17) Uani 0.5 1 d . U P D 2
H47C H 0.746574 0.355423 0.393288 0.077 Uiso 0.5 1 calc R U P D 2
H47D H 0.708279 0.302208 0.446277 0.077 Uiso 0.5 1 calc R U P D 2
C48 C 0.7530(6) 0.2142(6) 0.4084(6) 0.062(2) Uani 0.5 1 d . U P C 1
H48A H 0.702968 0.245934 0.409484 0.074 Uiso 0.5 1 calc R U P C 1
H48B H 0.777418 0.181175 0.458582 0.074 Uiso 0.5 1 calc R U P C 1
C48A C 0.7958(6) 0.2347(5) 0.4179(5) 0.0525(17) Uani 0.5 1 d . U P D 2
H48C H 0.817623 0.196693 0.464935 0.063 Uiso 0.5 1 calc R U P D 2
H48D H 0.843918 0.248015 0.402017 0.063 Uiso 0.5 1 calc R U P D 2
C49 C 0.7204(6) 0.1518(7) 0.3405(6) 0.056(2) Uani 0.5 1 d . U P C 1
H49A H 0.691151 0.184193 0.290577 0.067 Uiso 0.5 1 calc R U P C 1
H49B H 0.676793 0.115125 0.348152 0.067 Uiso 0.5 1 calc R U P C 1
C49A C 0.7248(7) 0.1908(6) 0.3503(7) 0.058(2) Uani 0.5 1 d . U P D 2
H49C H 0.675163 0.181935 0.365183 0.070 Uiso 0.5 1 calc R U P D 2
H49D H 0.705795 0.227885 0.302660 0.070 Uiso 0.5 1 calc R U P D 2
C50 C 0.7870(6) 0.0950(8) 0.3297(8) 0.058(3) Uani 0.5 1 d . U P C 1
H50A H 0.758221 0.048576 0.292993 0.088 Uiso 0.5 1 calc R U P C 1
H50B H 0.824422 0.071137 0.381322 0.088 Uiso 0.5 1 calc R U P C 1
H50C H 0.821451 0.128306 0.307790 0.088 Uiso 0.5 1 calc R U P C 1
C50A C 0.7531(8) 0.1068(8) 0.3306(8) 0.065(3) Uani 0.5 1 d . U P D 2
H50D H 0.705051 0.079665 0.287441 0.098 Uiso 0.5 1 calc R U P D 2
H50E H 0.772314 0.070080 0.377739 0.098 Uiso 0.5 1 calc R U P D 2
H50F H 0.800640 0.115649 0.313583 0.098 Uiso 0.5 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 2.837(11) . ?
La1 C7 2.960(2) . ?
La1 C8 2.929(2) . ?
La1 C9 3.017(2) . ?
La1 C12 3.049(2) . ?
La1 C37 2.699(9) . ?
La1 C38 2.736(6) . ?
La1 C39 2.766(7) . ?
La1 C40 2.713(6) . ?
La1 C41 2.686(6) . ?
La1 C42 2.694(6) . ?
La1 C43 2.701(9) . ?
La1 C44 2.726(13) . ?
La1A S1A 2.910(11) . ?
La1A C7 3.094(2) . ?
La1A C8 3.135(3) . ?
La1A C9 3.093(3) . ?
La1A C10 3.086(2) . ?
La1A C11 2.978(3) . ?
La1A C12 2.979(2) . ?
La1A C37A 2.691(8) . ?
La1A C38A 2.727(7) . ?
La1A C39A 2.748(6) . ?
La1A C40A 2.702(7) . ?
La1A C41A 2.685(6) . ?
La1A C42A 2.692(6) . ?
La1A C43A 2.696(10) . ?
La1A C44A 2.659(13) . ?
S1 C1 1.753(9) . ?
S1A C1 1.779(9) . ?
C1 C2 1.410(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.487(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C22A 1.491(6) . ?
C6 C22 1.515(3) . ?
C7 C8 1.415(3) . ?
C7 C12 1.413(3) . ?
C8 C9 1.389(4) . ?
C8 C13 1.514(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(4) . ?
C10 C11 1.397(3) . ?
C10 C16 1.523(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(3) . ?
C12 C19 1.521(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.528(4) . ?
C13 C15 1.531(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.536(4) . ?
C16 C18 1.513(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.516(3) . ?
C19 C21 1.531(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22A C23 1.416(6) . ?
C22A C27A 1.447(7) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.380(8) . ?
C24A C23 1.393(7) . ?
C25A C26A 1.383(8) . ?
C25A C31A 1.581(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C26 C25 1.3900 . ?
C27 C22 1.3900 . ?
C27 C34 1.541(6) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.515(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 C31 1.543(6) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.388(7) . ?
C27A C34A 1.529(8) . ?
C28 H28 1.0000 . ?
C28 C29 1.524(3) . ?
C28 C30 1.524(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.428(8) . ?
C31 C33 1.381(8) . ?
C31A H31A 1.0000 . ?
C31A C32A 1.350(8) . ?
C31A C33A 1.421(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.518(9) . ?
C34 C36 1.528(8) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.527(9) . ?
C34A C36A 1.518(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.437(13) . ?
C37 C44 1.442(13) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.387(12) . ?
C37A C44A 1.397(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(10) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.391(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.411(9) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.399(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.422(9) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.401(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.404(9) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.408(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(12) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.427(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.400(12) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.407(12) . ?
C44 H44 0.9500 . ?
C44A H44A 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.453(14) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C45A C46A 1.450(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.503(11) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.500(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.411(11) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.505(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.506(13) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.509(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.511(12) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.497(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 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 C7 65.79(19) . . ?
S1 La1 C8 81.1(2) . . ?
S1 La1 C9 108.0(2) . . ?
S1 La1 C12 79.6(2) . . ?
C7 La1 C9 47.67(6) . . ?
C7 La1 C12 27.15(6) . . ?
C8 La1 C7 27.79(6) . . ?
C8 La1 C9 26.97(7) . . ?
C8 La1 C12 48.17(6) . . ?
C9 La1 C12 54.63(6) . . ?
C37 La1 S1 115.9(4) . . ?
C37 La1 C7 141.2(2) . . ?
C37 La1 C8 155.5(2) . . ?
C37 La1 C9 131.9(3) . . ?
C37 La1 C12 114.6(2) . . ?
C37 La1 C38 30.7(3) . . ?
C37 La1 C39 57.1(3) . . ?
C37 La1 C40 77.4(3) . . ?
C37 La1 C43 57.8(3) . . ?
C37 La1 C44 30.8(3) . . ?
C38 La1 S1 146.0(3) . . ?
C38 La1 C7 131.62(14) . . ?
C38 La1 C8 128.60(15) . . ?
C38 La1 C9 102.35(16) . . ?
C38 La1 C12 106.93(14) . . ?
C38 La1 C39 29.3(2) . . ?
C39 La1 S1 168.4(2) . . ?
C39 La1 C7 125.72(15) . . ?
C39 La1 C8 108.73(16) . . ?
C39 La1 C9 82.13(15) . . ?
C39 La1 C12 111.47(16) . . ?
C40 La1 S1 144.9(3) . . ?
C40 La1 C7 125.20(15) . . ?
C40 La1 C8 99.03(16) . . ?
C40 La1 C9 77.96(15) . . ?
C40 La1 C12 126.35(16) . . ?
C40 La1 C38 56.5(2) . . ?
C40 La1 C39 29.8(2) . . ?
C40 La1 C44 85.2(4) . . ?
C41 La1 S1 114.9(3) . . ?
C41 La1 C7 130.00(14) . . ?
C41 La1 C8 103.05(14) . . ?
C41 La1 C9 92.77(14) . . ?
C41 La1 C12 147.41(14) . . ?
C41 La1 C37 86.3(2) . . ?
C41 La1 C38 77.9(2) . . ?
C41 La1 C39 57.7(2) . . ?
C41 La1 C40 30.53(19) . . ?
C41 La1 C42 30.25(19) . . ?
C41 La1 C43 57.1(3) . . ?
C41 La1 C44 77.8(3) . . ?
C42 La1 S1 92.0(3) . . ?
C42 La1 C7 139.70(14) . . ?
C42 La1 C8 120.79(15) . . ?
C42 La1 C9 119.96(15) . . ?
C42 La1 C12 166.81(14) . . ?
C42 La1 C37 78.2(2) . . ?
C42 La1 C38 85.73(19) . . ?
C42 La1 C39 77.7(2) . . ?
C42 La1 C40 57.5(2) . . ?
C42 La1 C43 29.7(3) . . ?
C42 La1 C44 57.1(3) . . ?
C43 La1 S1 83.4(3) . . ?
C43 La1 C7 148.60(18) . . ?
C43 La1 C8 145.77(19) . . ?
C43 La1 C9 149.5(2) . . ?
C43 La1 C12 155.1(2) . . ?
C43 La1 C38 77.9(2) . . ?
C43 La1 C39 85.0(2) . . ?
C43 La1 C40 77.1(3) . . ?
C43 La1 C44 29.9(3) . . ?
C44 La1 S1 92.3(4) . . ?
C44 La1 C7 149.3(3) . . ?
C44 La1 C8 173.1(3) . . ?
C44 La1 C9 159.7(3) . . ?
C44 La1 C12 132.8(3) . . ?
C44 La1 C38 58.3(3) . . ?
C44 La1 C39 77.6(3) . . ?
S1A La1A C7 59.58(17) . . ?
S1A La1A C8 73.2(2) . . ?
S1A La1A C9 99.0(2) . . ?
S1A La1A C10 114.03(18) . . ?
S1A La1A C11 101.46(19) . . ?
S1A La1A C12 74.34(19) . . ?
C7 La1A C8 26.24(6) . . ?
C9 La1A C7 45.97(6) . . ?
C9 La1A C8 25.76(7) . . ?
C10 La1A C7 54.49(6) . . ?
C10 La1A C8 46.25(7) . . ?
C10 La1A C9 26.14(7) . . ?
C11 La1A C7 47.10(6) . . ?
C11 La1A C8 54.36(7) . . ?
C11 La1A C9 46.33(7) . . ?
C11 La1A C10 26.57(6) . . ?
C11 La1A C12 27.21(6) . . ?
C12 La1A C7 26.82(6) . . ?
C12 La1A C8 47.00(6) . . ?
C12 La1A C9 54.54(6) . . ?
C12 La1A C10 47.51(6) . . ?
C37A La1A S1A 116.4(3) . . ?
C37A La1A C7 145.3(2) . . ?
C37A La1A C8 163.2(2) . . ?
C37A La1A C9 141.8(2) . . ?
C37A La1A C10 118.1(2) . . ?
C37A La1A C11 109.0(2) . . ?
C37A La1A C12 120.0(2) . . ?
C37A La1A C38A 29.7(3) . . ?
C37A La1A C39A 56.3(3) . . ?
C37A La1A C40A 76.7(3) . . ?
C37A La1A C42A 78.8(2) . . ?
C37A La1A C43A 58.0(3) . . ?
C38A La1A S1A 144.6(3) . . ?
C38A La1A C7 136.18(16) . . ?
C38A La1A C8 136.75(15) . . ?
C38A La1A C9 112.44(16) . . ?
C38A La1A C10 90.65(15) . . ?
C38A La1A C11 89.56(15) . . ?
C38A La1A C12 110.62(16) . . ?
C38A La1A C39A 29.4(2) . . ?
C39A La1A S1A 171.6(2) . . ?
C39A La1A C7 128.62(14) . . ?
C39A La1A C8 114.93(15) . . ?
C39A La1A C9 89.18(15) . . ?
C39A La1A C10 74.25(14) . . ?
C39A La1A C11 85.52(15) . . ?
C39A La1A C12 112.38(15) . . ?
C40A La1A S1A 150.3(3) . . ?
C40A La1A C7 125.27(16) . . ?
C40A La1A C8 101.69(17) . . ?
C40A La1A C9 79.29(16) . . ?
C40A La1A C10 77.01(16) . . ?
C40A La1A C11 98.47(18) . . ?
C40A La1A C12 124.16(17) . . ?
C40A La1A C38A 56.5(2) . . ?
C40A La1A C39A 29.7(2) . . ?
C41A La1A S1A 120.6(3) . . ?
C41A La1A C7 126.16(16) . . ?
C41A La1A C8 100.13(16) . . ?
C41A La1A C9 87.09(17) . . ?
C41A La1A C10 96.71(19) . . ?
C41A La1A C11 122.38(19) . . ?
C41A La1A C12 141.46(17) . . ?
C41A La1A C37A 86.8(3) . . ?
C41A La1A C38A 78.3(2) . . ?
C41A La1A C39A 57.6(2) . . ?
C41A La1A C40A 30.1(2) . . ?
C41A La1A C42A 30.4(2) . . ?
C41A La1A C43A 58.3(3) . . ?
C42A La1A S1A 97.8(3) . . ?
C42A La1A C7 134.80(16) . . ?
C42A La1A C8 114.67(16) . . ?
C42A La1A C9 111.57(16) . . ?
C42A La1A C10 126.40(17) . . ?
C42A La1A C11 152.62(17) . . ?
C42A La1A C12 161.23(16) . . ?
C42A La1A C38A 85.8(2) . . ?
C42A La1A C39A 77.2(2) . . ?
C42A La1A C40A 56.9(2) . . ?
C42A La1A C43A 30.7(3) . . ?
C43A La1A S1A 87.6(2) . . ?
C43A La1A C7 144.99(16) . . ?
C43A La1A C8 138.38(19) . . ?
C43A La1A C9 142.1(2) . . ?
C43A La1A C10 153.9(2) . . ?
C43A La1A C11 166.88(18) . . ?
C43A La1A C12 158.6(2) . . ?
C43A La1A C38A 77.7(2) . . ?
C43A La1A C39A 84.7(2) . . ?
C43A La1A C40A 77.1(3) . . ?
C44A La1A S1A 95.3(4) . . ?
C44A La1A C7 150.4(3) . . ?
C44A La1A C8 166.2(2) . . ?
C44A La1A C9 163.6(3) . . ?
C44A La1A C10 147.5(2) . . ?
C44A La1A C11 137.7(2) . . ?
C44A La1A C12 138.4(3) . . ?
C44A La1A C37A 30.3(3) . . ?
C44A La1A C38A 56.8(3) . . ?
C44A La1A C39A 76.3(3) . . ?
C44A La1A C40A 84.3(4) . . ?
C44A La1A C41A 78.7(4) . . ?
C44A La1A C42A 58.2(3) . . ?
C44A La1A C43A 30.5(3) . . ?
C1 S1 La1 111.8(5) . . ?
C1 S1A La1A 120.4(5) . . ?
C2 C1 S1 124.0(4) . . ?
C2 C1 S1A 117.0(4) . . ?
C6 C1 S1 117.5(4) . . ?
C6 C1 S1A 124.6(4) . . ?
C6 C1 C2 118.4(2) . . ?
C1 C2 C7 120.5(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 C7 118.52(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C22A 124.5(3) . . ?
C1 C6 C22 119.7(3) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C22A 116.1(3) . . ?
C5 C6 C22 120.9(3) . . ?
C2 C7 La1 117.79(13) . . ?
C2 C7 La1A 122.43(13) . . ?
C8 C7 La1 74.86(13) . . ?
C8 C7 La1A 78.50(13) . . ?
C8 C7 C2 119.9(2) . . ?
C12 C7 La1 79.95(12) . . ?
C12 C7 La1A 72.07(12) . . ?
C12 C7 C2 120.55(18) . . ?
C12 C7 C8 119.5(2) . . ?
C7 C8 La1 77.34(13) . . ?
C7 C8 La1A 75.25(13) . . ?
C7 C8 C13 121.5(2) . . ?
C9 C8 La1 80.08(15) . . ?
C9 C8 La1A 75.43(14) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 C13 119.5(2) . . ?
C13 C8 La1 114.09(15) . . ?
C13 C8 La1A 121.30(16) . . ?
La1 C9 H9 113.6 . . ?
C8 C9 La1 72.95(13) . . ?
C8 C9 La1A 78.81(14) . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.6(2) . . ?
C10 C9 La1 84.73(14) . . ?
C10 C9 La1A 76.67(14) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 La1A 77.19(14) . . ?
C9 C10 C16 118.9(2) . . ?
C11 C10 La1A 72.40(13) . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 C16 123.4(3) . . ?
C16 C10 La1A 123.52(15) . . ?
La1A C11 H11 113.7 . . ?
C10 C11 La1A 81.03(14) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(2) . . ?
C12 C11 La1A 76.43(13) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 La1 72.91(12) . . ?
C7 C12 La1A 81.11(12) . . ?
C7 C12 C19 121.37(19) . . ?
C11 C12 La1 81.87(13) . . ?
C11 C12 La1A 76.36(13) . . ?
C11 C12 C7 119.3(2) . . ?
C11 C12 C19 119.3(2) . . ?
C19 C12 La1 114.83(13) . . ?
C19 C12 La1A 111.88(13) . . ?
C8 C13 H13 107.8 . . ?
C8 C13 C14 113.3(3) . . ?
C8 C13 C15 109.3(2) . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C15 110.7(2) . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 107.5 . . ?
C10 C16 C17 109.8(2) . . ?
C17 C16 H16 107.5 . . ?
C18 C16 C10 113.7(2) . . ?
C18 C16 H16 107.5 . . ?
C18 C16 C17 110.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19 107.9 . . ?
C12 C19 C21 110.50(19) . . ?
C20 C19 C12 110.71(19) . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C21 111.9(2) . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22A C6 120.2(4) . . ?
C23 C22A C27A 119.2(4) . . ?
C27A C22A C6 120.1(4) . . ?
C25A C24A H24A 118.1 . . ?
C25A C24A C23 123.8(5) . . ?
C23 C24A H24A 118.1 . . ?
C24A C25A C26A 117.3(5) . . ?
C24A C25A C31A 122.7(5) . . ?
C26A C25A C31A 119.8(5) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 C34 119.0(3) . . ?
C22 C27 C34 121.0(3) . . ?
C27 C22 C6 119.64(19) . . ?
C27 C22 C23 120.0 . . ?
C23 C22 C6 120.36(19) . . ?
C22A C23 C28 120.9(3) . . ?
C24A C23 C22A 118.2(4) . . ?
C24A C23 C28 119.8(3) . . ?
C22 C23 C28 121.42(18) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C28 118.29(18) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C31 120.8(3) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C31 119.0(3) . . ?
C25A C26A H26A 118.4 . . ?
C25A C26A C27A 123.3(5) . . ?
C27A C26A H26A 118.4 . . ?
C22A C27A C34A 120.3(5) . . ?
C26A C27A C22A 118.1(5) . . ?
C26A C27A C34A 121.3(5) . . ?
C23 C28 H28 107.7 . . ?
C23 C28 C29 110.6(2) . . ?
C23 C28 C30 111.6(2) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 111.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31 96.2 . . ?
C32 C31 C25 117.2(5) . . ?
C32 C31 H31 96.2 . . ?
C33 C31 C25 115.1(5) . . ?
C33 C31 H31 96.2 . . ?
C33 C31 C32 124.3(6) . . ?
C25A C31A H31A 106.2 . . ?
C32A C31A C25A 117.1(6) . . ?
C32A C31A H31A 106.2 . . ?
C32A C31A C33A 116.3(7) . . ?
C33A C31A C25A 104.1(7) . . ?
C33A C31A H31A 106.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C27 C34 H34 107.2 . . ?
C35 C34 C27 112.1(6) . . ?
C35 C34 H34 107.2 . . ?
C35 C34 C36 111.5(6) . . ?
C36 C34 C27 111.5(5) . . ?
C36 C34 H34 107.2 . . ?
C27A C34A H34A 107.4 . . ?
C35A C34A C27A 114.2(6) . . ?
C35A C34A H34A 107.4 . . ?
C36A C34A C27A 108.8(5) . . ?
C36A C34A H34A 107.4 . . ?
C36A C34A C35A 111.4(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
La1 C37 H37 129.7 . . ?
C38 C37 La1 76.1(4) . . ?
C38 C37 H37 112.5 . . ?
C38 C37 C44 135.0(8) . . ?
C44 C37 La1 75.6(5) . . ?
C44 C37 H37 112.5 . . ?
La1A C37A H37A 131.2 . . ?
C38A C37A La1A 76.6(4) . . ?
C38A C37A H37A 112.9 . . ?
C38A C37A C44A 134.1(9) . . ?
C44A C37A La1A 73.6(6) . . ?
C44A C37A H37A 112.9 . . ?
La1 C38 H38 132.9 . . ?
C37 C38 La1 73.2(4) . . ?
C37 C38 H38 112.5 . . ?
C39 C38 La1 76.5(4) . . ?
C39 C38 C37 135.0(7) . . ?
C39 C38 H38 112.5 . . ?
La1A C38A H38A 132.7 . . ?
C37A C38A La1A 73.7(4) . . ?
C37A C38A H38A 112.5 . . ?
C37A C38A C39A 134.9(7) . . ?
C39A C38A La1A 76.1(4) . . ?
C39A C38A H38A 112.5 . . ?
La1 C39 H39 136.1 . . ?
C38 C39 La1 74.2(4) . . ?
C38 C39 H39 113.1 . . ?
C38 C39 C40 133.8(7) . . ?
C40 C39 La1 73.0(4) . . ?
C40 C39 H39 113.1 . . ?
La1A C39A H39A 135.7 . . ?
C38A C39A La1A 74.4(4) . . ?
C38A C39A H39A 112.9 . . ?
C38A C39A C40A 134.3(7) . . ?
C40A C39A La1A 73.3(4) . . ?
C40A C39A H39A 112.9 . . ?
La1 C40 H40 132.8 . . ?
C39 C40 La1 77.2(4) . . ?
C39 C40 H40 111.7 . . ?
C39 C40 C41 136.6(7) . . ?
C41 C40 La1 73.7(3) . . ?
C41 C40 H40 111.7 . . ?
La1A C40A H40A 134.3 . . ?
C39A C40A La1A 77.0(4) . . ?
C39A C40A H40A 110.8 . . ?
C39A C40A C41A 138.4(7) . . ?
C41A C40A La1A 74.2(4) . . ?
C41A C40A H40A 110.8 . . ?
La1 C41 H41 130.1 . . ?
C40 C41 La1 75.8(3) . . ?
C40 C41 H41 112.9 . . ?
C42 C41 La1 75.2(3) . . ?
C42 C41 C40 134.1(6) . . ?
C42 C41 H41 112.9 . . ?
La1A C41A H41A 128.6 . . ?
C40A C41A La1A 75.6(4) . . ?
C40A C41A H41A 113.9 . . ?
C40A C41A C42A 132.2(7) . . ?
C42A C41A La1A 75.1(4) . . ?
C42A C41A H41A 113.9 . . ?
La1 C42 H42 132.7 . . ?
C41 C42 La1 74.6(3) . . ?
C41 C42 H42 112.5 . . ?
C43 C42 La1 75.4(4) . . ?
C43 C42 C41 135.1(6) . . ?
C43 C42 H42 112.5 . . ?
La1A C42A H42A 133.9 . . ?
C41A C42A La1A 74.5(4) . . ?
C41A C42A H42A 112.4 . . ?
C41A C42A C43A 135.1(7) . . ?
C43A C42A La1A 74.8(5) . . ?
C43A C42A H42A 112.4 . . ?
La1 C43 H43 133.0 . . ?
C42 C43 La1 74.9(4) . . ?
C42 C43 H43 111.6 . . ?
C42 C43 C44 136.8(9) . . ?
C44 C43 La1 76.0(6) . . ?
C44 C43 H43 111.6 . . ?
La1A C43A H43A 134.3 . . ?
C42A C43A La1A 74.5(4) . . ?
C42A C43A H43A 113.4 . . ?
C44A C43A La1A 73.3(6) . . ?
C44A C43A C42A 133.3(9) . . ?
C44A C43A H43A 113.4 . . ?
La1 C44 H44 134.7 . . ?
C37 C44 La1 73.6(6) . . ?
C37 C44 H44 113.3 . . ?
C43 C44 La1 74.1(6) . . ?
C43 C44 C37 133.3(12) . . ?
C43 C44 H44 113.3 . . ?
La1A C44A H44A 131.2 . . ?
C37A C44A La1A 76.1(6) . . ?
C37A C44A C43A 137.4(12) . . ?
C37A C44A H44A 111.3 . . ?
C43A C44A La1A 76.2(6) . . ?
C43A C44A H44A 111.3 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C46A C45A H45D 109.5 . . ?
C46A C45A H45E 109.5 . . ?
C46A C45A H45F 109.5 . . ?
C45 C46 H46A 106.7 . . ?
C45 C46 H46B 106.7 . . ?
C45 C46 C47 122.4(8) . . ?
H46A C46 H46B 106.6 . . ?
C47 C46 H46A 106.7 . . ?
C47 C46 H46B 106.7 . . ?
C45A C46A H46C 109.9 . . ?
C45A C46A H46D 109.9 . . ?
C45A C46A C47A 109.2(11) . . ?
H46C C46A H46D 108.3 . . ?
C47A C46A H46C 109.9 . . ?
C47A C46A H46D 109.9 . . ?
C46 C47 H47A 107.9 . . ?
C46 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C48 C47 C46 117.7(7) . . ?
C48 C47 H47A 107.9 . . ?
C48 C47 H47B 107.9 . . ?
C46A C47A H47C 108.7 . . ?
C46A C47A H47D 108.7 . . ?
C46A C47A C48A 114.3(7) . . ?
H47C C47A H47D 107.6 . . ?
C48A C47A H47C 108.7 . . ?
C48A C47A H47D 108.7 . . ?
C47 C48 H48A 107.8 . . ?
C47 C48 H48B 107.8 . . ?
C47 C48 C49 117.9(8) . . ?
H48A C48 H48B 107.2 . . ?
C49 C48 H48A 107.8 . . ?
C49 C48 H48B 107.8 . . ?
C47A C48A H48C 109.8 . . ?
C47A C48A H48D 109.8 . . ?
C47A C48A C49A 109.3(8) . . ?
H48C C48A H48D 108.3 . . ?
C49A C48A H48C 109.8 . . ?
C49A C48A H48D 109.8 . . ?
C48 C49 H49A 108.2 . . ?
C48 C49 H49B 108.2 . . ?
C48 C49 C50 116.3(9) . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
C48A C49A H49C 109.2 . . ?
C48A C49A H49D 109.2 . . ?
H49C C49A H49D 107.9 . . ?
C50A C49A C48A 111.8(9) . . ?
C50A C49A H49C 109.2 . . ?
C50A C49A H49D 109.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 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 C1 C2 -1.5(9) . . . . ?
La1 S1 C1 C6 176.8(3) . . . . ?
La1 C7 C8 C9 -70.9(2) . . . . ?
La1 C7 C8 C13 110.7(2) . . . . ?
La1 C7 C12 C11 69.99(19) . . . . ?
La1 C7 C12 C19 -109.09(19) . . . . ?
La1 C8 C9 C10 -71.9(2) . . . . ?
La1 C8 C13 C14 -34.1(3) . . . . ?
La1 C8 C13 C15 -158.0(2) . . . . ?
La1 C9 C10 C11 -60.8(2) . . . . ?
La1 C9 C10 C16 122.7(2) . . . . ?
La1 C12 C19 C20 162.02(17) . . . . ?
La1 C12 C19 C21 37.5(2) . . . . ?
La1 C37 C38 C39 -49.8(8) . . . . ?
La1 C37 C44 C43 47.8(11) . . . . ?
La1 C38 C39 C40 -46.1(8) . . . . ?
La1 C39 C40 C41 -48.7(7) . . . . ?
La1 C40 C41 C42 -52.1(6) . . . . ?
La1 C41 C42 C43 -49.7(8) . . . . ?
La1 C42 C43 C44 -49.2(11) . . . . ?
La1 C43 C44 C37 -47.7(11) . . . . ?
La1A S1A C1 C2 -0.2(9) . . . . ?
La1A S1A C1 C6 -177.7(3) . . . . ?
La1A C7 C8 C9 -63.7(2) . . . . ?
La1A C7 C8 C13 117.9(2) . . . . ?
La1A C7 C12 C11 68.82(18) . . . . ?
La1A C7 C12 C19 -110.26(19) . . . . ?
La1A C8 C9 C10 -66.1(2) . . . . ?
La1A C8 C13 C14 -32.3(3) . . . . ?
La1A C8 C13 C15 -156.3(2) . . . . ?
La1A C9 C10 C11 -62.05(19) . . . . ?
La1A C9 C10 C16 121.4(2) . . . . ?
La1A C10 C11 C12 -67.8(2) . . . . ?
La1A C10 C16 C17 156.82(18) . . . . ?
La1A C10 C16 C18 -78.6(3) . . . . ?
La1A C11 C12 C7 -71.43(18) . . . . ?
La1A C11 C12 C19 107.67(18) . . . . ?
La1A C12 C19 C20 153.59(18) . . . . ?
La1A C12 C19 C21 29.1(2) . . . . ?
La1A C37A C38A C39A -50.0(8) . . . . ?
La1A C37A C44A C43A 50.8(12) . . . . ?
La1A C38A C39A C40A -46.5(7) . . . . ?
La1A C39A C40A C41A -47.2(8) . . . . ?
La1A C40A C41A C42A -53.7(7) . . . . ?
La1A C41A C42A C43A -48.4(8) . . . . ?
La1A C42A C43A C44A -47.9(10) . . . . ?
La1A C43A C44A C37A -50.8(12) . . . . ?
S1 C1 C2 C3 177.2(6) . . . . ?
S1 C1 C2 C7 -1.4(7) . . . . ?
S1 C1 C6 C5 -177.4(6) . . . . ?
S1 C1 C6 C22 1.6(6) . . . . ?
S1A C1 C2 C3 -178.7(6) . . . . ?
S1A C1 C2 C7 2.7(6) . . . . ?
S1A C1 C6 C5 178.4(6) . . . . ?
S1A C1 C6 C22A -2.6(7) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C7 La1 3.6(3) . . . . ?
C1 C2 C7 La1A -3.9(3) . . . . ?
C1 C2 C7 C8 91.4(3) . . . . ?
C1 C2 C7 C12 -91.1(3) . . . . ?
C1 C6 C22A C23 78.4(6) . . . . ?
C1 C6 C22A C27A -109.6(6) . . . . ?
C1 C6 C22 C27 -92.6(3) . . . . ?
C1 C6 C22 C23 87.2(4) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C1 C6 C22A 180.0(3) . . . . ?
C2 C1 C6 C22 180.0(2) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C2 C7 C8 La1 -113.68(18) . . . . ?
C2 C7 C8 La1A -120.96(18) . . . . ?
C2 C7 C8 C9 175.4(2) . . . . ?
C2 C7 C8 C13 -3.0(3) . . . . ?
C2 C7 C12 La1 116.44(19) . . . . ?
C2 C7 C12 La1A 117.61(18) . . . . ?
C2 C7 C12 C11 -173.6(2) . . . . ?
C2 C7 C12 C19 7.4(3) . . . . ?
C3 C2 C7 La1 -175.05(15) . . . . ?
C3 C2 C7 La1A 177.47(15) . . . . ?
C3 C2 C7 C8 -87.2(3) . . . . ?
C3 C2 C7 C12 90.3(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C22A -179.2(3) . . . . ?
C4 C5 C6 C22 -179.1(2) . . . . ?
C5 C6 C22A C23 -102.6(6) . . . . ?
C5 C6 C22A C27A 69.4(7) . . . . ?
C5 C6 C22 C27 86.4(3) . . . . ?
C5 C6 C22 C23 -93.8(4) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C6 C1 C2 C7 -179.69(19) . . . . ?
C6 C22A C23 C24A 173.8(6) . . . . ?
C6 C22A C23 C28 5.6(8) . . . . ?
C6 C22A C27A C26A -175.9(5) . . . . ?
C6 C22A C27A C34A 10.3(10) . . . . ?
C6 C22 C23 C24 -179.8(4) . . . . ?
C6 C22 C23 C28 -6.1(4) . . . . ?
C7 C2 C3 C4 178.9(2) . . . . ?
C7 C8 C9 La1 69.43(19) . . . . ?
C7 C8 C9 La1A 63.57(19) . . . . ?
C7 C8 C9 C10 -2.5(3) . . . . ?
C7 C8 C13 C14 -123.6(3) . . . . ?
C7 C8 C13 C15 112.4(3) . . . . ?
C7 C12 C19 C20 -113.6(2) . . . . ?
C7 C12 C19 C21 121.9(2) . . . . ?
C8 C7 C12 La1 -66.12(18) . . . . ?
C8 C7 C12 La1A -64.94(18) . . . . ?
C8 C7 C12 C11 3.9(3) . . . . ?
C8 C7 C12 C19 -175.2(2) . . . . ?
C8 C9 C10 La1A 67.2(2) . . . . ?
C8 C9 C10 C11 5.1(3) . . . . ?
C8 C9 C10 C16 -171.4(2) . . . . ?
C9 C8 C13 C14 58.0(3) . . . . ?
C9 C8 C13 C15 -66.0(3) . . . . ?
C9 C10 C11 La1A 64.6(2) . . . . ?
C9 C10 C11 C12 -3.2(3) . . . . ?
C9 C10 C16 C17 63.3(3) . . . . ?
C9 C10 C16 C18 -172.2(2) . . . . ?
C10 C11 C12 La1 63.9(2) . . . . ?
C10 C11 C12 La1A 70.2(2) . . . . ?
C10 C11 C12 C7 -1.2(3) . . . . ?
C10 C11 C12 C19 177.9(2) . . . . ?
C11 C10 C16 C17 -113.1(3) . . . . ?
C11 C10 C16 C18 11.5(4) . . . . ?
C11 C12 C19 C20 67.4(3) . . . . ?
C11 C12 C19 C21 -57.2(3) . . . . ?
C12 C7 C8 La1 68.86(18) . . . . ?
C12 C7 C8 La1A 61.59(18) . . . . ?
C12 C7 C8 C9 -2.1(3) . . . . ?
C12 C7 C8 C13 179.5(2) . . . . ?
C13 C8 C9 La1 -112.2(2) . . . . ?
C13 C8 C9 La1A -118.0(2) . . . . ?
C13 C8 C9 C10 175.9(2) . . . . ?
C16 C10 C11 La1A -119.0(2) . . . . ?
C16 C10 C11 C12 173.2(2) . . . . ?
C22A C23 C28 C29 104.6(5) . . . . ?
C22A C23 C28 C30 -130.9(5) . . . . ?
C22A C27A C34A C35A -152.8(7) . . . . ?
C22A C27A C34A C36A 82.0(7) . . . . ?
C24A C25A C26A C27A -4.6(11) . . . . ?
C24A C25A C31A C32A 15.4(11) . . . . ?
C24A C25A C31A C33A -114.4(8) . . . . ?
C24A C23 C28 C29 -63.4(5) . . . . ?
C24A C23 C28 C30 61.1(5) . . . . ?
C25A C24A C23 C22A -1.0(10) . . . . ?
C25A C24A C23 C28 167.3(6) . . . . ?
C25A C26A C27A C22A 5.3(10) . . . . ?
C25A C26A C27A C34A 179.1(7) . . . . ?
C26 C27 C22 C6 179.8(4) . . . . ?
C26 C27 C22 C23 0.0 . . . . ?
C26 C27 C34 C35 57.4(7) . . . . ?
C26 C27 C34 C36 -68.3(6) . . . . ?
C26 C25 C31 C32 -39.9(9) . . . . ?
C26 C25 C31 C33 120.1(6) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C27 C26 C25 C31 175.0(6) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C27 C22 C23 C28 173.7(2) . . . . ?
C22 C27 C34 C35 -124.0(5) . . . . ?
C22 C27 C34 C36 110.3(5) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C28 C29 110.6(3) . . . . ?
C22 C23 C28 C30 -124.9(3) . . . . ?
C23 C22A C27A C26A -3.8(10) . . . . ?
C23 C22A C27A C34A -177.6(6) . . . . ?
C23 C24A C25A C26A 2.3(12) . . . . ?
C23 C24A C25A C31A -172.9(6) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C31 -175.0(5) . . . . ?
C24 C23 C28 C29 -75.6(3) . . . . ?
C24 C23 C28 C30 48.9(3) . . . . ?
C24 C25 C31 C32 135.1(6) . . . . ?
C24 C25 C31 C33 -64.9(8) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C25 C26 C27 C34 178.6(5) . . . . ?
C26A C25A C31A C32A -159.7(7) . . . . ?
C26A C25A C31A C33A 70.5(9) . . . . ?
C26A C27A C34A C35A 33.6(9) . . . . ?
C26A C27A C34A C36A -91.7(7) . . . . ?
C27A C22A C23 C24A 1.7(9) . . . . ?
C27A C22A C23 C28 -166.4(5) . . . . ?
C28 C23 C24 C25 -173.9(2) . . . . ?
C31A C25A C26A C27A 170.8(7) . . . . ?
C34 C27 C22 C6 1.2(4) . . . . ?
C34 C27 C22 C23 -178.6(5) . . . . ?
C37 C38 C39 La1 48.8(8) . . . . ?
C37 C38 C39 C40 2.7(14) . . . . ?
C37A C38A C39A La1A 49.2(8) . . . . ?
C37A C38A C39A C40A 2.7(13) . . . . ?
C38 C37 C44 La1 -52.6(10) . . . . ?
C38 C37 C44 C43 -4.8(19) . . . . ?
C38 C39 C40 La1 46.5(8) . . . . ?
C38 C39 C40 C41 -2.2(14) . . . . ?
C38A C37A C44A La1A -51.6(10) . . . . ?
C38A C37A C44A C43A -1(2) . . . . ?
C38A C39A C40A La1A 46.9(7) . . . . ?
C38A C39A C40A C41A -0.3(14) . . . . ?
C39 C40 C41 La1 49.7(8) . . . . ?
C39 C40 C41 C42 -2.4(12) . . . . ?
C39A C40A C41A La1A 48.0(8) . . . . ?
C39A C40A C41A C42A -5.8(14) . . . . ?
C40 C41 C42 La1 52.3(6) . . . . ?
C40 C41 C42 C43 2.6(12) . . . . ?
C40A C41A C42A La1A 53.9(7) . . . . ?
C40A C41A C42A C43A 5.5(13) . . . . ?
C41 C42 C43 La1 49.4(7) . . . . ?
C41 C42 C43 C44 0.2(16) . . . . ?
C41A C42A C43A La1A 48.4(8) . . . . ?
C41A C42A C43A C44A 0.4(15) . . . . ?
C42 C43 C44 La1 48.9(10) . . . . ?
C42 C43 C44 C37 1(2) . . . . ?
C42A C43A C44A La1A 48.3(9) . . . . ?
C42A C43A C44A C37A -2(2) . . . . ?
C44 C37 C38 La1 52.4(10) . . . . ?
C44 C37 C38 C39 2.6(16) . . . . ?
C44A C37A C38A La1A 50.6(10) . . . . ?
C44A C37A C38A C39A 0.6(15) . . . . ?
C45 C46 C47 C48 171.1(8) . . . . ?
C45A C46A C47A C48A 54.0(11) . . . . ?
C46 C47 C48 C49 176.5(8) . . . . ?
C46A C47A C48A C49A 172.3(8) . . . . ?
C47 C48 C49 C50 59.2(12) . . . . ?
C47A C48A C49A C50A -176.1(9) . . . . ?

_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_mrl50
_database_code_depnum_ccdc_archive 'CCDC 2439964'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)

D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934.

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

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

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         'C108 H147 Nd S3'
_chemical_formula_sum            'C108 H147 Nd S3'
_chemical_formula_weight         1685.67
_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'
Nd Nd -3.1807 10.9079 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1230(2)
_cell_length_b                   18.5883(3)
_cell_length_c                   21.7952(3)
_cell_angle_alpha                77.9490(10)
_cell_angle_beta                 81.4490(10)
_cell_angle_gamma                83.2760(10)
_cell_volume                     5511.49(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8393
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      72.09
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.421
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.7578.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1806
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0630
1.00 0.00 1.00 0.0460
0.00 0.00 -1.00 0.0780
0.00 0.00 1.00 0.0500
0.00 1.00 2.00 0.0360
0.00 -1.00 -2.00 0.0480
1.00 -1.00 1.00 0.0500
-1.00 1.00 -1.00 0.0620
0.00 -1.00 -1.00 0.0270
0.00 1.00 1.00 0.0320
0.00 2.00 -1.00 0.0750
0.00 -2.00 1.00 0.0600
2.00 -1.00 1.00 0.0370

_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            102450
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.235
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker IuS'
_diffrn_source_current           0.65
_diffrn_source_power             0.0290745
_diffrn_source_voltage           44.73
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16651
_reflns_number_total             20853
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (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         0.936
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         20853
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+3.1447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          SQUEEZE
_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
2. Uiso/Uaniso restraints and constraints
C85 \\sim C86 \\sim C86A \\sim C87 \\sim C87A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C32 \\sim C112: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C103 \\sim C104 \\sim C105 \\sim C109 \\sim C110 \\sim C111: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: C28(0.7) H28(0.7) C28A(0.3) H28A(0.3) C29(0.7) H29A(0.7) H29B(0.7)
 H29C(0.7) C29A(0.3) H29D(0.3) H29E(0.3) H29F(0.3) C30(0.7) H30A(0.7) H30B(0.7)
 H30C(0.7) C30A(0.3) H30D(0.3) H30E(0.3) H30F(0.3) H31(0.5) H31A(0.5) C32(0.5)
 H32A(0.5) H32B(0.5) H32C(0.5) H85(0.6) H85A(0.4) C86(0.6) H86A(0.6) H86B(0.6)
 H86C(0.6) C86A(0.4) H86D(0.4) H86E(0.4) H86F(0.4) C87(0.6) H87A(0.6) H87B(0.6)
 H87C(0.6) C87A(0.4) H87D(0.4) H87E(0.4) H87F(0.4) C103(0.6) H103(0.6)
 C104(0.6) H10G(0.6) H10H(0.6) H10I(0.6) C105(0.4) H10J(0.4) H10K(0.4)
 H10L(0.4) C109(0.4) H109(0.4) C110(0.4) H11A(0.4) H11B(0.4) H11C(0.4)
 C111(0.6) H11D(0.6) H11E(0.6) H11F(0.6) C112(0.5) H11G(0.5) H11H(0.5) H11I(0.5)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C28A(H28A), C31(H31), C31(H31A),
 C34(H34), C49(H49), C52(H52), C55(H55), C64(H64), C67(H67), C70(H70), C85(H85),
  C85(H85A), C88(H88), C91(H91), C100(H100), C103(H103), C106(H106), C109(H109)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C26(H26), C39(H39),
 C40(H40), C41(H41), C45(H45), C47(H47), C60(H60), C62(H62), C75(H75), C76(H76),
  C77(H77), C81(H81), C83(H83), C96(H96), C98(H98)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C),
 C29A(H29D,H29E,H29F), C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C86(H86A,H86B,H86C), C86A(H86D,H86E,H86F), C87(H87A,H87B,H87C),
 C87A(H87D,H87E,H87F), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,H92B,
 H92C), C93(H93A,H93B,H93C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F),
 C104(H10G,H10H,H10I), C105(H10J,H10K,H10L), C107(H10M,H10N,H10O), C108(H10P,
 H10Q,H10R), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I)
;
_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
Nd1 Nd 0.65589(2) 0.31964(2) 0.78327(2) 0.02518(7) Uani 1 1 d . . . . .
S1 S 0.76313(7) 0.18634(6) 0.82265(5) 0.0311(2) Uani 1 1 d . . . . .
S2 S 0.46281(6) 0.32945(6) 0.82493(4) 0.0283(2) Uani 1 1 d . . . . .
S3 S 0.69887(7) 0.43769(5) 0.68508(4) 0.0272(2) Uani 1 1 d . . . . .
C1 C 0.8112(3) 0.1763(2) 0.89470(19) 0.0321(9) Uani 1 1 d . . . . .
C2 C 0.7969(3) 0.2338(2) 0.9286(2) 0.0333(9) Uani 1 1 d . . . . .
C3 C 0.8344(3) 0.2286(3) 0.9844(2) 0.0384(10) Uani 1 1 d . . . . .
H3 H 0.824100 0.269058 1.005723 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8870(4) 0.1645(3) 1.0092(2) 0.0472(12) Uani 1 1 d . . . . .
H4 H 0.913430 0.160606 1.047533 0.057 Uiso 1 1 calc R U . . .
C5 C 0.9007(4) 0.1069(3) 0.9780(2) 0.0469(12) Uani 1 1 d . . . . .
H5 H 0.935911 0.062681 0.995776 0.056 Uiso 1 1 calc R U . . .
C6 C 0.8646(3) 0.1105(2) 0.9206(2) 0.0376(10) Uani 1 1 d . . . . .
C7 C 0.7406(3) 0.3034(2) 0.90227(18) 0.0275(8) Uani 1 1 d . . . . .
C8 C 0.6426(3) 0.3186(2) 0.92271(18) 0.0311(9) Uani 1 1 d . . . . .
C9 C 0.5972(3) 0.3874(2) 0.89894(18) 0.0304(9) Uani 1 1 d . . . . .
H9 H 0.530685 0.397132 0.912602 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6443(3) 0.4423(2) 0.85628(18) 0.0274(8) Uani 1 1 d . . . . .
C11 C 0.7411(3) 0.4256(2) 0.83411(17) 0.0238(8) Uani 1 1 d . . . . .
H11 H 0.773906 0.461377 0.803254 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7905(3) 0.3576(2) 0.85623(17) 0.0252(8) Uani 1 1 d . . . . .
C13 C 0.5813(4) 0.2688(3) 0.9744(2) 0.0437(11) Uani 1 1 d . . . . .
H13 H 0.513535 0.282691 0.965150 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5848(5) 0.2901(4) 1.0380(2) 0.0623(16) Uani 1 1 d . . . . .
H14A H 0.540195 0.262200 1.070553 0.094 Uiso 1 1 calc R U . . .
H14B H 0.566215 0.343133 1.034756 0.094 Uiso 1 1 calc R U . . .
H14C H 0.650203 0.278754 1.049352 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5971(4) 0.1866(3) 0.9786(3) 0.0600(15) Uani 1 1 d . . . . .
H15A H 0.654525 0.167379 0.999173 0.090 Uiso 1 1 calc R U . . .
H15B H 0.605988 0.175612 0.935939 0.090 Uiso 1 1 calc R U . . .
H15C H 0.541113 0.163342 1.003389 0.090 Uiso 1 1 calc R U . . .
C16 C 0.5952(3) 0.5200(2) 0.8376(2) 0.0336(9) Uani 1 1 d . . . . .
H16 H 0.638764 0.548186 0.802780 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5828(4) 0.5585(3) 0.8939(2) 0.0490(12) Uani 1 1 d . . . . .
H17A H 0.538877 0.532669 0.928345 0.073 Uiso 1 1 calc R U . . .
H17B H 0.556319 0.609748 0.881230 0.073 Uiso 1 1 calc R U . . .
H17C H 0.645441 0.557972 0.908396 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4991(4) 0.5216(3) 0.8138(3) 0.0491(13) Uani 1 1 d . . . . .
H18A H 0.508224 0.498791 0.776447 0.074 Uiso 1 1 calc R U . . .
H18B H 0.471976 0.572888 0.802631 0.074 Uiso 1 1 calc R U . . .
H18C H 0.454921 0.494141 0.847111 0.074 Uiso 1 1 calc R U . . .
C19 C 0.8963(3) 0.3426(2) 0.83403(18) 0.0278(8) Uani 1 1 d . . . . .
H19 H 0.911959 0.287794 0.842136 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9568(3) 0.3748(3) 0.8729(2) 0.0377(10) Uani 1 1 d . . . . .
H20A H 0.938733 0.427961 0.868813 0.056 Uiso 1 1 calc R U . . .
H20B H 1.025080 0.366457 0.857181 0.056 Uiso 1 1 calc R U . . .
H20C H 0.945169 0.350601 0.917443 0.056 Uiso 1 1 calc R U . . .
C21 C 0.9233(3) 0.3717(3) 0.7636(2) 0.0351(10) Uani 1 1 d . . . . .
H21A H 0.880475 0.354022 0.739562 0.053 Uiso 1 1 calc R U . . .
H21B H 0.989948 0.353879 0.750766 0.053 Uiso 1 1 calc R U . . .
H21C H 0.916886 0.425773 0.755171 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8878(3) 0.0434(3) 0.8910(2) 0.0406(11) Uani 1 1 d . . . . .
C23 C 0.9803(4) 0.0288(3) 0.8613(3) 0.0560(14) Uani 1 1 d . . . . .
C24 C 1.0030(5) -0.0376(3) 0.8389(3) 0.0647(17) Uani 1 1 d . . . . .
H24 H 1.065900 -0.047671 0.818394 0.078 Uiso 1 1 calc R U . . .
C25 C 0.9366(5) -0.0889(3) 0.8458(3) 0.0611(16) Uani 1 1 d . . . . .
C26 C 0.8466(5) -0.0731(3) 0.8758(3) 0.0541(13) Uani 1 1 d . . . . .
H26 H 0.800784 -0.108134 0.880937 0.065 Uiso 1 1 calc R U . . .
C27 C 0.8185(4) -0.0083(2) 0.8993(2) 0.0421(11) Uani 1 1 d . . . . .
C28 C 1.0572(7) 0.0837(5) 0.8594(5) 0.045(2) Uani 0.7 1 d . . P A 1
H28 H 1.043135 0.104737 0.898797 0.054 Uiso 0.7 1 calc R U P A 1
C28A C 1.0513(16) 0.0848(10) 0.8282(10) 0.040(5) Uani 0.3 1 d . . P A 2
H28A H 1.017044 0.134413 0.831256 0.048 Uiso 0.3 1 calc R U P A 2
C29 C 1.1618(8) 0.0512(7) 0.8537(5) 0.068(3) Uani 0.7 1 d . . P A 1
H29A H 1.179798 0.037275 0.812307 0.102 Uiso 0.7 1 calc R U P A 1
H29B H 1.169383 0.007427 0.887164 0.102 Uiso 0.7 1 calc R U P A 1
H29C H 1.203376 0.088070 0.858038 0.102 Uiso 0.7 1 calc R U P A 1
C29A C 1.1250(16) 0.0710(15) 0.8751(13) 0.063(7) Uani 0.3 1 d . . P A 2
H29D H 1.155720 0.020584 0.877960 0.095 Uiso 0.3 1 calc R U P A 2
H29E H 1.092528 0.077435 0.916879 0.095 Uiso 0.3 1 calc R U P A 2
H29F H 1.173889 0.106270 0.860641 0.095 Uiso 0.3 1 calc R U P A 2
C30 C 1.0408(5) 0.1449(4) 0.8040(3) 0.0494(18) Uani 0.7 1 d . . P A 1
H30A H 1.085562 0.182445 0.800932 0.074 Uiso 0.7 1 calc R U P A 1
H30B H 0.974608 0.167397 0.809817 0.074 Uiso 0.7 1 calc R U P A 1
H30C H 1.051648 0.124961 0.765090 0.074 Uiso 0.7 1 calc R U P A 1
C30A C 1.0949(16) 0.0912(10) 0.7675(10) 0.064(5) Uani 0.3 1 d . . P A 2
H30D H 1.077297 0.140552 0.743581 0.096 Uiso 0.3 1 calc R U P A 2
H30E H 1.073954 0.053838 0.748016 0.096 Uiso 0.3 1 calc R U P A 2
H30F H 1.164771 0.083897 0.767331 0.096 Uiso 0.3 1 calc R U P A 2
C31 C 0.9630(7) -0.1596(3) 0.8185(3) 0.087(3) Uani 1 1 d . . . . .
H31 H 0.902017 -0.184519 0.829066 0.105 Uiso 0.5 1 calc R U P B 1
H31A H 1.033043 -0.160323 0.821701 0.105 Uiso 0.5 1 calc R U P C 2
C32 C 0.9497(14) -0.2247(8) 0.8699(8) 0.083(5) Uani 0.5 1 d . U P D 2
H32A H 0.971078 -0.215714 0.908187 0.125 Uiso 0.5 1 calc R U P D 2
H32B H 0.987665 -0.268013 0.857096 0.125 Uiso 0.5 1 calc R U P D 2
H32C H 0.881573 -0.233778 0.878540 0.125 Uiso 0.5 1 calc R U P D 2
C33 C 0.9769(7) -0.1444(4) 0.7505(4) 0.098(3) Uani 1 1 d . . . . .
H33A H 0.915897 -0.124101 0.734741 0.147 Uiso 1 1 calc R U . . .
H33B H 0.999403 -0.190240 0.735277 0.147 Uiso 1 1 calc R U . . .
H33C H 1.024859 -0.108543 0.735138 0.147 Uiso 1 1 calc R U . . .
C34 C 0.7186(4) 0.0057(3) 0.9318(3) 0.0491(12) Uani 1 1 d . . . . .
H34 H 0.698154 0.059255 0.917898 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7153(4) -0.0087(3) 1.0036(3) 0.0599(15) Uani 1 1 d . . . . .
H35A H 0.649681 0.003406 1.022811 0.090 Uiso 1 1 calc R U . . .
H35B H 0.759116 0.022118 1.014910 0.090 Uiso 1 1 calc R U . . .
H35C H 0.734986 -0.060895 1.019061 0.090 Uiso 1 1 calc R U . . .
C36 C 0.6443(5) -0.0379(3) 0.9146(3) 0.0657(17) Uani 1 1 d . . . . .
H36A H 0.657463 -0.090527 0.932116 0.099 Uiso 1 1 calc R U . . .
H36B H 0.648046 -0.030402 0.868521 0.099 Uiso 1 1 calc R U . . .
H36C H 0.579760 -0.020589 0.932290 0.099 Uiso 1 1 calc R U . . .
C37 C 0.3776(3) 0.3039(2) 0.78330(19) 0.0279(8) Uani 1 1 d . . . . .
C38 C 0.4037(3) 0.2581(2) 0.73826(19) 0.0292(8) Uani 1 1 d . . . . .
C39 C 0.3351(3) 0.2384(2) 0.7074(2) 0.0342(9) Uani 1 1 d . . . . .
H39 H 0.354085 0.207335 0.677437 0.041 Uiso 1 1 calc R U . . .
C40 C 0.2391(3) 0.2632(3) 0.7196(2) 0.0376(10) Uani 1 1 d . . . . .
H40 H 0.192039 0.249714 0.698108 0.045 Uiso 1 1 calc R U . . .
C41 C 0.2136(3) 0.3079(3) 0.7636(2) 0.0368(10) Uani 1 1 d . . . . .
H41 H 0.147671 0.324257 0.772793 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2805(3) 0.3302(2) 0.79528(19) 0.0294(9) Uani 1 1 d . . . . .
C43 C 0.5053(3) 0.2265(2) 0.72563(19) 0.0285(8) Uani 1 1 d . . . . .
C44 C 0.5728(3) 0.2641(2) 0.67872(17) 0.0251(8) Uani 1 1 d . . . . .
C45 C 0.6650(3) 0.2290(2) 0.66732(18) 0.0284(8) Uani 1 1 d . . . . .
H45 H 0.712510 0.255706 0.639032 0.034 Uiso 1 1 calc R U . . .
C46 C 0.6897(3) 0.1560(2) 0.6962(2) 0.0311(9) Uani 1 1 d . . . . .
C47 C 0.6208(3) 0.1200(2) 0.7412(2) 0.0355(10) Uani 1 1 d . . . . .
H47 H 0.636706 0.070861 0.762360 0.043 Uiso 1 1 calc R U . . .
C48 C 0.5298(3) 0.1539(2) 0.7559(2) 0.0346(9) Uani 1 1 d . . . . .
C49 C 0.5471(3) 0.3332(2) 0.62968(19) 0.0310(9) Uani 1 1 d . . . . .
H49 H 0.608360 0.356291 0.612117 0.037 Uiso 1 1 calc R U . . .
C50 C 0.4745(3) 0.3942(2) 0.6513(2) 0.0377(10) Uani 1 1 d . . . . .
H50A H 0.409149 0.379470 0.655338 0.057 Uiso 1 1 calc R U . . .
H50B H 0.480615 0.440236 0.619955 0.057 Uiso 1 1 calc R U . . .
H50C H 0.487586 0.401892 0.692247 0.057 Uiso 1 1 calc R U . . .
C51 C 0.5120(3) 0.3082(3) 0.5753(2) 0.0397(10) Uani 1 1 d . . . . .
H51A H 0.560774 0.272654 0.558736 0.060 Uiso 1 1 calc R U . . .
H51B H 0.500656 0.351054 0.541642 0.060 Uiso 1 1 calc R U . . .
H51C H 0.451994 0.284776 0.590635 0.060 Uiso 1 1 calc R U . . .
C52 C 0.7849(3) 0.1164(3) 0.6751(2) 0.0432(11) Uani 1 1 d . . . . .
H52 H 0.834711 0.152146 0.669081 0.052 Uiso 1 1 calc R U . . .
C53 C 0.8181(4) 0.0478(3) 0.7212(3) 0.0663(18) Uani 1 1 d . . . . .
H53A H 0.817320 0.060147 0.762894 0.099 Uiso 1 1 calc R U . . .
H53B H 0.883498 0.029870 0.705820 0.099 Uiso 1 1 calc R U . . .
H53C H 0.774709 0.009242 0.724713 0.099 Uiso 1 1 calc R U . . .
C54 C 0.7833(5) 0.0965(4) 0.6126(3) 0.080(2) Uani 1 1 d . . . . .
H54A H 0.737851 0.059201 0.617107 0.121 Uiso 1 1 calc R U . . .
H54B H 0.847754 0.076600 0.597148 0.121 Uiso 1 1 calc R U . . .
H54C H 0.763388 0.140619 0.582418 0.121 Uiso 1 1 calc R U . . .
C55 C 0.4563(4) 0.1125(3) 0.8064(3) 0.0520(13) Uani 1 1 d . . . . .
H55 H 0.391496 0.137956 0.798923 0.062 Uiso 1 1 calc R U . . .
C56 C 0.4716(5) 0.1201(3) 0.8715(3) 0.0679(18) Uani 1 1 d . . . . .
H56A H 0.424366 0.093450 0.903035 0.102 Uiso 1 1 calc R U . . .
H56B H 0.463747 0.172444 0.874321 0.102 Uiso 1 1 calc R U . . .
H56C H 0.536604 0.099338 0.879689 0.102 Uiso 1 1 calc R U . . .
C57 C 0.4539(4) 0.0332(3) 0.8002(3) 0.0571(14) Uani 1 1 d . . . . .
H57A H 0.514780 0.005160 0.809971 0.086 Uiso 1 1 calc R U . . .
H57B H 0.444544 0.031839 0.756771 0.086 Uiso 1 1 calc R U . . .
H57C H 0.400785 0.011328 0.829656 0.086 Uiso 1 1 calc R U . . .
C58 C 0.2468(3) 0.3819(2) 0.83964(19) 0.0293(9) Uani 1 1 d . . . . .
C59 C 0.2263(3) 0.4577(2) 0.81471(19) 0.0305(9) Uani 1 1 d . . . . .
C60 C 0.1932(3) 0.5055(2) 0.85639(19) 0.0316(9) Uani 1 1 d . . . . .
H60 H 0.180006 0.556599 0.839804 0.038 Uiso 1 1 calc R U . . .
C61 C 0.1791(3) 0.4804(2) 0.9217(2) 0.0346(9) Uani 1 1 d . . . . .
C62 C 0.1976(3) 0.4055(3) 0.9446(2) 0.0361(10) Uani 1 1 d . . . . .
H62 H 0.187509 0.387710 0.989008 0.043 Uiso 1 1 calc R U . . .
C63 C 0.2304(3) 0.3552(2) 0.9054(2) 0.0330(9) Uani 1 1 d . . . . .
C64 C 0.2369(3) 0.4880(3) 0.7438(2) 0.0343(9) Uani 1 1 d . . . . .
H64 H 0.277806 0.450398 0.722453 0.041 Uiso 1 1 calc R U . . .
C65 C 0.2853(4) 0.5597(3) 0.7250(2) 0.0471(12) Uani 1 1 d . . . . .
H65A H 0.243286 0.599044 0.741468 0.071 Uiso 1 1 calc R U . . .
H65B H 0.297454 0.573242 0.678744 0.071 Uiso 1 1 calc R U . . .
H65C H 0.346384 0.553085 0.742576 0.071 Uiso 1 1 calc R U . . .
C66 C 0.1394(4) 0.4994(4) 0.7194(3) 0.0597(15) Uani 1 1 d . . . . .
H66A H 0.113152 0.451625 0.725104 0.090 Uiso 1 1 calc R U . . .
H66B H 0.147140 0.522264 0.674359 0.090 Uiso 1 1 calc R U . . .
H66C H 0.095372 0.531760 0.743040 0.090 Uiso 1 1 calc R U . . .
C67 C 0.1509(4) 0.5332(3) 0.9675(2) 0.0419(11) Uani 1 1 d . . . . .
H67 H 0.121082 0.504246 1.008336 0.050 Uiso 1 1 calc R U . . .
C68 C 0.2398(4) 0.5621(4) 0.9807(3) 0.0638(17) Uani 1 1 d . . . . .
H68A H 0.270605 0.591070 0.941585 0.096 Uiso 1 1 calc R U . . .
H68B H 0.284600 0.520534 0.996883 0.096 Uiso 1 1 calc R U . . .
H68C H 0.221781 0.593517 1.012334 0.096 Uiso 1 1 calc R U . . .
C69 C 0.0782(4) 0.5963(3) 0.9454(3) 0.0548(15) Uani 1 1 d . . . . .
H69A H 0.106750 0.627586 0.906708 0.082 Uiso 1 1 calc R U . . .
H69B H 0.059488 0.625785 0.978394 0.082 Uiso 1 1 calc R U . . .
H69C H 0.021308 0.576490 0.936782 0.082 Uiso 1 1 calc R U . . .
C70 C 0.2461(3) 0.2739(3) 0.9332(2) 0.0405(11) Uani 1 1 d . . . . .
H70 H 0.291778 0.250606 0.901727 0.049 Uiso 1 1 calc R U . . .
C71 C 0.1520(4) 0.2372(3) 0.9430(3) 0.0569(14) Uani 1 1 d . . . . .
H71A H 0.163114 0.184927 0.962466 0.085 Uiso 1 1 calc R U . . .
H71B H 0.128892 0.241377 0.902070 0.085 Uiso 1 1 calc R U . . .
H71C H 0.103714 0.261807 0.970784 0.085 Uiso 1 1 calc R U . . .
C72 C 0.2913(4) 0.2588(3) 0.9946(2) 0.0509(13) Uani 1 1 d . . . . .
H72A H 0.346380 0.288100 0.989071 0.076 Uiso 1 1 calc R U . . .
H72B H 0.312816 0.206205 1.005562 0.076 Uiso 1 1 calc R U . . .
H72C H 0.243544 0.272498 1.028724 0.076 Uiso 1 1 calc R U . . .
C73 C 0.8020(3) 0.4843(2) 0.64811(17) 0.0259(8) Uani 1 1 d . . . . .
C74 C 0.8666(3) 0.4541(2) 0.60192(17) 0.0274(8) Uani 1 1 d . . . . .
C75 C 0.9518(3) 0.4872(2) 0.57726(18) 0.0305(9) Uani 1 1 d . . . . .
H75 H 0.998344 0.463404 0.550154 0.037 Uiso 1 1 calc R U . . .
C76 C 0.9710(3) 0.5532(2) 0.59078(19) 0.0335(9) Uani 1 1 d . . . . .
H76 H 1.029528 0.574500 0.573751 0.040 Uiso 1 1 calc R U . . .
C77 C 0.9024(3) 0.5867(2) 0.62957(19) 0.0317(9) Uani 1 1 d . . . . .
H77 H 0.911933 0.634102 0.636195 0.038 Uiso 1 1 calc R U . . .
C78 C 0.8188(3) 0.5541(2) 0.66000(18) 0.0289(8) Uani 1 1 d . . . . .
C79 C 0.8473(3) 0.3938(2) 0.56990(18) 0.0277(8) Uani 1 1 d . . . . .
C80 C 0.7803(3) 0.4102(3) 0.52599(18) 0.0327(9) Uani 1 1 d . . . . .
C81 C 0.7697(3) 0.3578(3) 0.49078(19) 0.0330(9) Uani 1 1 d . . . . .
H81 H 0.723023 0.368429 0.462155 0.040 Uiso 1 1 calc R U . . .
C82 C 0.8251(3) 0.2903(3) 0.49616(19) 0.0350(10) Uani 1 1 d . . . . .
C83 C 0.8928(3) 0.2767(3) 0.53802(19) 0.0336(9) Uani 1 1 d . . . . .
H83 H 0.931686 0.231111 0.542275 0.040 Uiso 1 1 calc R U . . .
C84 C 0.9062(3) 0.3274(2) 0.57414(18) 0.0307(9) Uani 1 1 d . . . . .
C85 C 0.7257(3) 0.4861(3) 0.5109(2) 0.0415(10) Uani 1 1 d . U . . .
H85 H 0.740910 0.515150 0.541368 0.050 Uiso 0.6 1 calc R U P E 1
H85A H 0.703883 0.500833 0.552639 0.050 Uiso 0.4 1 calc R U P F 2
C86 C 0.7693(6) 0.5288(4) 0.4391(4) 0.0382(16) Uani 0.6 1 d . U P G 1
H86A H 0.839687 0.524061 0.434973 0.057 Uiso 0.6 1 calc R U P G 1
H86B H 0.745686 0.581226 0.432898 0.057 Uiso 0.6 1 calc R U P G 1
H86C H 0.748221 0.506383 0.407122 0.057 Uiso 0.6 1 calc R U P G 1
C86A C 0.7753(8) 0.5381(7) 0.4780(6) 0.038(2) Uani 0.4 1 d . U P G 2
H86D H 0.822833 0.548214 0.502868 0.056 Uiso 0.4 1 calc R U P G 2
H86E H 0.732409 0.582918 0.466740 0.056 Uiso 0.4 1 calc R U P G 2
H86F H 0.808364 0.522875 0.439320 0.056 Uiso 0.4 1 calc R U P G 2
C87 C 0.6244(6) 0.4937(5) 0.5129(4) 0.0413(17) Uani 0.6 1 d . U P G 1
H87A H 0.605909 0.464731 0.484560 0.062 Uiso 0.6 1 calc R U P G 1
H87B H 0.602397 0.545841 0.499383 0.062 Uiso 0.6 1 calc R U P G 1
H87C H 0.594868 0.475803 0.556231 0.062 Uiso 0.6 1 calc R U P G 1
C87A C 0.6280(8) 0.4749(7) 0.4840(6) 0.031(2) Uani 0.4 1 d . U P G 2
H87D H 0.644127 0.464842 0.441119 0.046 Uiso 0.4 1 calc R U P G 2
H87E H 0.583986 0.519851 0.483116 0.046 Uiso 0.4 1 calc R U P G 2
H87F H 0.597015 0.433202 0.511640 0.046 Uiso 0.4 1 calc R U P G 2
C88 C 0.8172(3) 0.2360(3) 0.4540(2) 0.0413(11) Uani 1 1 d . . . . .
H88 H 0.850902 0.187655 0.472384 0.050 Uiso 1 1 calc R U . . .
C89 C 0.8701(4) 0.2624(3) 0.3883(2) 0.0525(13) Uani 1 1 d . . . . .
H89A H 0.837659 0.309133 0.368483 0.079 Uiso 1 1 calc R U . . .
H89B H 0.870014 0.225249 0.362290 0.079 Uiso 1 1 calc R U . . .
H89C H 0.936500 0.269670 0.391823 0.079 Uiso 1 1 calc R U . . .
C90 C 0.7145(4) 0.2224(4) 0.4503(3) 0.0614(16) Uani 1 1 d . . . . .
H90A H 0.682721 0.204050 0.492897 0.092 Uiso 1 1 calc R U . . .
H90B H 0.714746 0.185766 0.423833 0.092 Uiso 1 1 calc R U . . .
H90C H 0.679786 0.268767 0.431734 0.092 Uiso 1 1 calc R U . . .
C91 C 0.9904(3) 0.3100(2) 0.61271(19) 0.0309(9) Uani 1 1 d . . . . .
H91 H 0.991042 0.351836 0.634924 0.037 Uiso 1 1 calc R U . . .
C92 C 1.0854(3) 0.3046(3) 0.5696(2) 0.0397(10) Uani 1 1 d . . . . .
H92A H 1.090606 0.259791 0.551867 0.060 Uiso 1 1 calc R U . . .
H92B H 1.138821 0.302586 0.594067 0.060 Uiso 1 1 calc R U . . .
H92C H 1.087707 0.347982 0.535180 0.060 Uiso 1 1 calc R U . . .
C93 C 0.9815(3) 0.2390(3) 0.6633(2) 0.0386(10) Uani 1 1 d . . . . .
H93A H 0.981874 0.196872 0.642681 0.058 Uiso 1 1 calc R U . . .
H93B H 0.921212 0.243597 0.691502 0.058 Uiso 1 1 calc R U . . .
H93C H 1.035821 0.231346 0.687850 0.058 Uiso 1 1 calc R U . . .
C94 C 0.7523(3) 0.6027(2) 0.69871(18) 0.0305(9) Uani 1 1 d . . . . .
C95 C 0.6654(3) 0.6363(2) 0.6773(2) 0.0349(9) Uani 1 1 d . . . . .
C96 C 0.6133(4) 0.6901(3) 0.7070(2) 0.0459(12) Uani 1 1 d . . . . .
H96 H 0.553585 0.711216 0.693241 0.055 Uiso 1 1 calc R U . . .
C97 C 0.6447(4) 0.7148(3) 0.7565(3) 0.0532(14) Uani 1 1 d . . . . .
C98 C 0.7295(4) 0.6814(3) 0.7764(2) 0.0464(12) Uani 1 1 d . . . . .
H98 H 0.751698 0.696471 0.810445 0.056 Uiso 1 1 calc R U . . .
C99 C 0.7845(3) 0.6264(2) 0.7491(2) 0.0359(10) Uani 1 1 d . . . . .
C100 C 0.6317(3) 0.6217(2) 0.6181(2) 0.0341(9) Uani 1 1 d . . . . .
H100 H 0.664994 0.573616 0.609578 0.041 Uiso 1 1 calc R U . . .
C101 C 0.6624(5) 0.6823(3) 0.5615(2) 0.0599(15) Uani 1 1 d . . . . .
H10A H 0.631002 0.730232 0.568787 0.090 Uiso 1 1 calc R U . . .
H10B H 0.643439 0.671816 0.523008 0.090 Uiso 1 1 calc R U . . .
H10C H 0.732302 0.683643 0.556518 0.090 Uiso 1 1 calc R U . . .
C102 C 0.5247(4) 0.6165(4) 0.6235(3) 0.0567(14) Uani 1 1 d . . . . .
H10D H 0.504746 0.579269 0.660720 0.085 Uiso 1 1 calc R U . . .
H10E H 0.509559 0.602311 0.585429 0.085 Uiso 1 1 calc R U . . .
H10F H 0.490458 0.664531 0.627779 0.085 Uiso 1 1 calc R U . . .
C103 C 0.5978(11) 0.7841(10) 0.7822(11) 0.065(3) Uani 0.6 1 d . U P H 1
H103 H 0.526402 0.783265 0.787610 0.078 Uiso 0.6 1 calc R U P H 1
C104 C 0.6254(12) 0.8554(9) 0.7346(10) 0.098(4) Uani 0.6 1 d . U P H 1
H10G H 0.692461 0.862961 0.736236 0.147 Uiso 0.6 1 calc R U P H 1
H10H H 0.583457 0.897833 0.745834 0.147 Uiso 0.6 1 calc R U P H 1
H10I H 0.617739 0.850427 0.691812 0.147 Uiso 0.6 1 calc R U P H 1
C105 C 0.614(3) 0.800(2) 0.8291(16) 0.085(6) Uani 0.4 1 d . U P H 2
H10J H 0.646424 0.760828 0.858454 0.128 Uiso 0.4 1 calc R U P H 2
H10K H 0.564397 0.828140 0.853054 0.128 Uiso 0.4 1 calc R U P H 2
H10L H 0.661291 0.832963 0.804443 0.128 Uiso 0.4 1 calc R U P H 2
C106 C 0.8786(3) 0.5971(2) 0.7754(2) 0.0362(10) Uani 1 1 d . . . . .
H106 H 0.904905 0.552254 0.757733 0.043 Uiso 1 1 calc R U . . .
C107 C 0.9533(4) 0.6538(3) 0.7562(3) 0.0562(14) Uani 1 1 d . . . . .
H10M H 0.971701 0.662179 0.710319 0.084 Uiso 1 1 calc R U . . .
H10N H 1.010222 0.635115 0.777545 0.084 Uiso 1 1 calc R U . . .
H10O H 0.925870 0.700384 0.768595 0.084 Uiso 1 1 calc R U . . .
C108 C 0.8647(4) 0.5749(3) 0.8477(2) 0.0424(11) Uani 1 1 d . . . . .
H10P H 0.844566 0.619018 0.866049 0.064 Uiso 1 1 calc R U . . .
H10Q H 0.925480 0.551651 0.862228 0.064 Uiso 1 1 calc R U . . .
H10R H 0.815311 0.540015 0.861069 0.064 Uiso 1 1 calc R U . . .
C109 C 0.571(2) 0.7677(15) 0.7873(18) 0.070(4) Uani 0.4 1 d . U P H 2
H109 H 0.505882 0.750115 0.803262 0.084 Uiso 0.4 1 calc R U P H 2
C110 C 0.5748(15) 0.8460(13) 0.7357(14) 0.084(5) Uani 0.4 1 d . U P H 2
H11A H 0.641981 0.856256 0.721738 0.125 Uiso 0.4 1 calc R U P H 2
H11B H 0.540872 0.886097 0.755512 0.125 Uiso 0.4 1 calc R U P H 2
H11C H 0.544010 0.842323 0.699228 0.125 Uiso 0.4 1 calc R U P H 2
C111 C 0.6289(15) 0.7890(12) 0.8468(8) 0.064(3) Uani 0.6 1 d . U P H 1
H11D H 0.627574 0.740388 0.874905 0.096 Uiso 0.6 1 calc R U P H 1
H11E H 0.584446 0.824906 0.866228 0.096 Uiso 0.6 1 calc R U P H 1
H11F H 0.694149 0.804624 0.839898 0.096 Uiso 0.6 1 calc R U P H 1
C112 C 1.0285(14) -0.2115(8) 0.8488(9) 0.091(5) Uani 0.5 1 d . U P D 1
H11G H 1.091426 -0.191720 0.841776 0.137 Uiso 0.5 1 calc R U P D 1
H11H H 1.034049 -0.256733 0.831596 0.137 Uiso 0.5 1 calc R U P D 1
H11I H 1.006336 -0.222686 0.894229 0.137 Uiso 0.5 1 calc R U P D 1


_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
Nd1 S1 2.7910(10) . ?
Nd1 S2 2.7405(10) . ?
Nd1 S3 2.7799(10) . ?
Nd1 C7 2.960(4) . ?
Nd1 C8 3.013(4) . ?
Nd1 C9 3.015(4) . ?
Nd1 C10 3.018(4) . ?
Nd1 C11 2.901(4) . ?
Nd1 C12 2.885(4) . ?
S1 C1 1.768(4) . ?
S2 C37 1.770(4) . ?
S3 C73 1.782(4) . ?
C1 C2 1.400(6) . ?
C1 C6 1.417(6) . ?
C2 C3 1.379(6) . ?
C2 C7 1.490(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(6) . ?
C6 C22 1.502(6) . ?
C7 C8 1.404(6) . ?
C7 C12 1.433(5) . ?
C8 C9 1.395(6) . ?
C8 C13 1.529(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 C11 1.401(5) . ?
C10 C16 1.528(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(5) . ?
C12 C19 1.513(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.528(7) . ?
C13 C15 1.503(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.526(6) . ?
C16 C18 1.517(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.533(5) . ?
C19 C21 1.524(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.392(7) . ?
C22 C27 1.418(7) . ?
C23 C24 1.406(8) . ?
C23 C28 1.566(11) . ?
C23 C28A 1.53(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(9) . ?
C25 C26 1.368(8) . ?
C25 C31 1.538(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(7) . ?
C27 C34 1.502(7) . ?
C28 H28 1.0000 . ?
C28 C29 1.527(13) . ?
C28 C30 1.501(11) . ?
C28A H28A 1.0000 . ?
C28A C29A 1.53(3) . ?
C28A C30A 1.36(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 H31 1.0000 . ?
C31 H31A 1.0000 . ?
C31 C32 1.477(17) . ?
C31 C33 1.438(9) . ?
C31 C112 1.389(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.524(7) . ?
C34 C36 1.529(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.411(6) . ?
C37 C42 1.407(5) . ?
C38 C39 1.379(5) . ?
C38 C43 1.495(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(5) . ?
C42 C58 1.494(6) . ?
C43 C44 1.417(6) . ?
C43 C48 1.401(6) . ?
C44 C45 1.399(5) . ?
C44 C49 1.535(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.400(6) . ?
C46 C47 1.398(6) . ?
C46 C52 1.511(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(6) . ?
C48 C55 1.541(6) . ?
C49 H49 1.0000 . ?
C49 C50 1.539(6) . ?
C49 C51 1.524(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.524(7) . ?
C52 C54 1.487(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.504(8) . ?
C55 C57 1.512(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.412(6) . ?
C58 C63 1.408(6) . ?
C59 C60 1.396(6) . ?
C59 C64 1.523(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(6) . ?
C61 C62 1.385(6) . ?
C61 C67 1.523(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(6) . ?
C63 C70 1.511(6) . ?
C64 H64 1.0000 . ?
C64 C65 1.522(6) . ?
C64 C66 1.524(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.508(7) . ?
C67 C69 1.514(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.531(7) . ?
C70 C72 1.528(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.415(5) . ?
C73 C78 1.427(5) . ?
C74 C75 1.399(6) . ?
C74 C79 1.507(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.386(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.369(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.403(6) . ?
C78 C94 1.515(6) . ?
C79 C80 1.409(5) . ?
C79 C84 1.399(6) . ?
C80 C81 1.394(6) . ?
C80 C85 1.523(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.392(6) . ?
C82 C83 1.385(6) . ?
C82 C88 1.522(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.392(6) . ?
C84 C91 1.522(5) . ?
C85 H85 1.0000 . ?
C85 H85A 1.0000 . ?
C85 C86 1.663(9) . ?
C85 C86A 1.289(12) . ?
C85 C87 1.415(9) . ?
C85 C87A 1.627(11) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C88 H88 1.0000 . ?
C88 C89 1.524(7) . ?
C88 C90 1.517(7) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91 1.0000 . ?
C91 C92 1.525(6) . ?
C91 C93 1.536(6) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.408(6) . ?
C94 C99 1.416(6) . ?
C95 C96 1.385(6) . ?
C95 C100 1.525(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.403(7) . ?
C97 C98 1.371(7) . ?
C97 C103 1.55(2) . ?
C97 C109 1.53(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.391(6) . ?
C99 C106 1.521(6) . ?
C100 H100 1.0000 . ?
C100 C101 1.534(7) . ?
C100 C102 1.510(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H103 1.0000 . ?
C103 C104 1.55(3) . ?
C103 C111 1.56(2) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 C109 1.43(4) . ?
C106 H106 1.0000 . ?
C106 C107 1.532(6) . ?
C106 C108 1.532(6) . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H109 1.0000 . ?
C109 C110 1.64(4) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 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 Nd1 C7 63.18(8) . . ?
S1 Nd1 C8 79.67(9) . . ?
S1 Nd1 C9 106.33(8) . . ?
S1 Nd1 C10 119.58(8) . . ?
S1 Nd1 C11 103.75(7) . . ?
S1 Nd1 C12 75.82(8) . . ?
S2 Nd1 S1 117.73(3) . . ?
S2 Nd1 S3 109.97(3) . . ?
S2 Nd1 C7 102.03(8) . . ?
S2 Nd1 C8 75.10(8) . . ?
S2 Nd1 C9 64.47(8) . . ?
S2 Nd1 C10 80.25(8) . . ?
S2 Nd1 C11 107.49(8) . . ?
S2 Nd1 C12 120.31(8) . . ?
S3 Nd1 S1 130.56(3) . . ?
S3 Nd1 C7 119.28(8) . . ?
S3 Nd1 C8 126.43(9) . . ?
S3 Nd1 C9 105.05(9) . . ?
S3 Nd1 C10 79.53(8) . . ?
S3 Nd1 C11 72.13(8) . . ?
S3 Nd1 C12 91.49(8) . . ?
C7 Nd1 C8 27.17(11) . . ?
C7 Nd1 C9 47.55(11) . . ?
C7 Nd1 C10 56.56(11) . . ?
C8 Nd1 C9 26.75(11) . . ?
C8 Nd1 C10 47.91(11) . . ?
C9 Nd1 C10 26.62(11) . . ?
C11 Nd1 C7 49.21(11) . . ?
C11 Nd1 C8 56.56(11) . . ?
C11 Nd1 C9 47.54(11) . . ?
C11 Nd1 C10 27.30(10) . . ?
C12 Nd1 C7 28.35(11) . . ?
C12 Nd1 C8 49.03(11) . . ?
C12 Nd1 C9 56.20(11) . . ?
C12 Nd1 C10 48.88(10) . . ?
C12 Nd1 C11 27.97(10) . . ?
C1 S1 Nd1 116.50(15) . . ?
C37 S2 Nd1 122.07(14) . . ?
C73 S3 Nd1 137.51(12) . . ?
C2 C1 S1 120.6(3) . . ?
C2 C1 C6 117.5(4) . . ?
C6 C1 S1 121.9(3) . . ?
C1 C2 C7 118.4(4) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 C7 119.2(4) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(4) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C22 125.0(4) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C22 116.4(4) . . ?
C2 C7 Nd1 121.3(3) . . ?
C8 C7 Nd1 78.5(2) . . ?
C8 C7 C2 122.6(4) . . ?
C8 C7 C12 119.4(4) . . ?
C12 C7 Nd1 72.9(2) . . ?
C12 C7 C2 117.9(4) . . ?
C7 C8 Nd1 74.3(2) . . ?
C7 C8 C13 125.6(4) . . ?
C9 C8 Nd1 76.7(2) . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 C13 115.3(4) . . ?
C13 C8 Nd1 124.5(3) . . ?
Nd1 C9 H9 119.0 . . ?
C8 C9 Nd1 76.6(2) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 Nd1 76.8(2) . . ?
C10 C9 C8 123.2(4) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 Nd1 76.6(2) . . ?
C9 C10 C11 117.6(4) . . ?
C9 C10 C16 121.5(4) . . ?
C11 C10 Nd1 71.7(2) . . ?
C11 C10 C16 120.8(4) . . ?
C16 C10 Nd1 125.4(2) . . ?
Nd1 C11 H11 114.8 . . ?
C10 C11 Nd1 81.0(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 Nd1 75.4(2) . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 Nd1 78.7(2) . . ?
C7 C12 C19 120.3(4) . . ?
C11 C12 Nd1 76.6(2) . . ?
C11 C12 C7 119.1(4) . . ?
C11 C12 C19 120.6(4) . . ?
C19 C12 Nd1 117.1(2) . . ?
C8 C13 H13 105.4 . . ?
C14 C13 C8 109.0(4) . . ?
C14 C13 H13 105.4 . . ?
C15 C13 C8 118.7(4) . . ?
C15 C13 H13 105.4 . . ?
C15 C13 C14 111.8(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 107.8 . . ?
C17 C16 C10 109.0(4) . . ?
C17 C16 H16 107.8 . . ?
C18 C16 C10 114.0(4) . . ?
C18 C16 H16 107.8 . . ?
C18 C16 C17 110.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19 107.7 . . ?
C12 C19 C20 110.0(3) . . ?
C12 C19 C21 113.2(3) . . ?
C20 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C21 C19 C20 110.4(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C6 119.6(5) . . ?
C23 C22 C27 120.4(5) . . ?
C27 C22 C6 119.6(4) . . ?
C22 C23 C24 118.7(5) . . ?
C22 C23 C28 118.5(6) . . ?
C22 C23 C28A 127.2(8) . . ?
C24 C23 C28 122.6(6) . . ?
C24 C23 C28A 110.3(8) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.1(6) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C31 120.6(6) . . ?
C26 C25 C24 117.7(5) . . ?
C26 C25 C31 121.7(6) . . ?
C25 C26 H26 118.2 . . ?
C25 C26 C27 123.6(6) . . ?
C27 C26 H26 118.2 . . ?
C22 C27 C34 121.6(4) . . ?
C26 C27 C22 117.4(5) . . ?
C26 C27 C34 121.0(5) . . ?
C23 C28 H28 108.3 . . ?
C29 C28 C23 115.8(8) . . ?
C29 C28 H28 108.3 . . ?
C30 C28 C23 105.2(7) . . ?
C30 C28 H28 108.3 . . ?
C30 C28 C29 110.5(8) . . ?
C23 C28A H28A 105.7 . . ?
C23 C28A C29A 100.8(17) . . ?
C29A C28A H28A 105.7 . . ?
C30A C28A C23 125.9(17) . . ?
C30A C28A H28A 105.7 . . ?
C30A C28A C29A 111(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C25 C31 H31 103.1 . . ?
C25 C31 H31A 93.5 . . ?
C32 C31 C25 109.4(7) . . ?
C32 C31 H31A 93.5 . . ?
C33 C31 C25 112.3(5) . . ?
C33 C31 H31 103.1 . . ?
C33 C31 H31A 93.5 . . ?
C33 C31 C32 137.2(8) . . ?
C112 C31 C25 115.9(8) . . ?
C112 C31 H31 103.1 . . ?
C112 C31 C33 117.0(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34 107.1 . . ?
C27 C34 C35 112.1(4) . . ?
C27 C34 C36 114.0(5) . . ?
C35 C34 H34 107.1 . . ?
C35 C34 C36 109.2(5) . . ?
C36 C34 H34 107.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 S2 122.3(3) . . ?
C42 C37 S2 119.0(3) . . ?
C42 C37 C38 118.6(4) . . ?
C37 C38 C43 120.7(3) . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 C43 118.5(4) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.1(4) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.2(4) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 118.6 . . ?
C40 C41 C42 122.8(4) . . ?
C42 C41 H41 118.6 . . ?
C37 C42 C58 122.5(4) . . ?
C41 C42 C37 118.6(4) . . ?
C41 C42 C58 118.9(4) . . ?
C44 C43 C38 121.8(4) . . ?
C48 C43 C38 117.9(4) . . ?
C48 C43 C44 119.8(4) . . ?
C43 C44 C49 124.5(3) . . ?
C45 C44 C43 118.4(4) . . ?
C45 C44 C49 115.8(3) . . ?
C44 C45 H45 118.9 . . ?
C44 C45 C46 122.2(4) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C52 120.4(4) . . ?
C47 C46 C45 117.7(4) . . ?
C47 C46 C52 121.7(4) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.8(4) . . ?
C48 C47 H47 119.1 . . ?
C43 C48 C55 120.0(4) . . ?
C47 C48 C43 119.9(4) . . ?
C47 C48 C55 120.1(4) . . ?
C44 C49 H49 106.8 . . ?
C44 C49 C50 118.7(3) . . ?
C50 C49 H49 106.8 . . ?
C51 C49 C44 108.0(3) . . ?
C51 C49 H49 106.8 . . ?
C51 C49 C50 109.1(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52 107.0 . . ?
C46 C52 C53 115.8(4) . . ?
C53 C52 H52 107.0 . . ?
C54 C52 C46 110.5(4) . . ?
C54 C52 H52 107.0 . . ?
C54 C52 C53 109.0(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55 106.6 . . ?
C56 C55 C48 110.5(5) . . ?
C56 C55 H55 106.6 . . ?
C56 C55 C57 113.3(4) . . ?
C57 C55 C48 112.7(4) . . ?
C57 C55 H55 106.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C42 119.2(4) . . ?
C63 C58 C42 120.6(4) . . ?
C63 C58 C59 120.1(4) . . ?
C58 C59 C64 121.8(4) . . ?
C60 C59 C58 118.9(4) . . ?
C60 C59 C64 119.3(4) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 C59 121.8(4) . . ?
C61 C60 H60 119.1 . . ?
C60 C61 C67 121.9(4) . . ?
C62 C61 C60 117.9(4) . . ?
C62 C61 C67 120.1(4) . . ?
C61 C62 H62 118.6 . . ?
C61 C62 C63 122.8(4) . . ?
C63 C62 H62 118.6 . . ?
C58 C63 C70 121.4(4) . . ?
C62 C63 C58 118.4(4) . . ?
C62 C63 C70 120.2(4) . . ?
C59 C64 H64 107.7 . . ?
C59 C64 C66 110.8(4) . . ?
C65 C64 C59 113.1(4) . . ?
C65 C64 H64 107.7 . . ?
C65 C64 C66 109.5(4) . . ?
C66 C64 H64 107.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C67 H67 107.5 . . ?
C68 C67 C61 109.7(4) . . ?
C68 C67 H67 107.5 . . ?
C68 C67 C69 110.7(4) . . ?
C69 C67 C61 113.7(4) . . ?
C69 C67 H67 107.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C70 H70 107.4 . . ?
C63 C70 C71 110.7(4) . . ?
C63 C70 C72 113.0(4) . . ?
C71 C70 H70 107.4 . . ?
C72 C70 H70 107.4 . . ?
C72 C70 C71 110.7(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 S3 119.3(3) . . ?
C74 C73 C78 118.1(4) . . ?
C78 C73 S3 122.4(3) . . ?
C73 C74 C79 125.7(4) . . ?
C75 C74 C73 119.1(4) . . ?
C75 C74 C79 114.8(3) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 C74 122.6(4) . . ?
C76 C75 H75 118.7 . . ?
C75 C76 H76 121.2 . . ?
C77 C76 C75 117.6(4) . . ?
C77 C76 H76 121.2 . . ?
C76 C77 H77 118.5 . . ?
C76 C77 C78 122.9(4) . . ?
C78 C77 H77 118.5 . . ?
C73 C78 C94 127.7(4) . . ?
C77 C78 C73 118.9(4) . . ?
C77 C78 C94 113.2(4) . . ?
C80 C79 C74 118.5(4) . . ?
C84 C79 C74 121.2(3) . . ?
C84 C79 C80 119.3(4) . . ?
C79 C80 C85 122.3(4) . . ?
C81 C80 C79 119.1(4) . . ?
C81 C80 C85 118.3(4) . . ?
C80 C81 H81 118.9 . . ?
C82 C81 C80 122.2(4) . . ?
C82 C81 H81 118.9 . . ?
C81 C82 C88 121.3(4) . . ?
C83 C82 C81 117.3(4) . . ?
C83 C82 C88 121.2(4) . . ?
C82 C83 H83 118.7 . . ?
C82 C83 C84 122.6(4) . . ?
C84 C83 H83 118.7 . . ?
C79 C84 C91 123.0(4) . . ?
C83 C84 C79 119.3(4) . . ?
C83 C84 C91 117.5(4) . . ?
C80 C85 H85 106.6 . . ?
C80 C85 H85A 105.5 . . ?
C80 C85 C86 109.0(4) . . ?
C80 C85 C87A 107.2(5) . . ?
C86 C85 H85 106.6 . . ?
C86A C85 C80 115.9(6) . . ?
C86A C85 H85A 105.5 . . ?
C86A C85 C87A 116.1(7) . . ?
C87 C85 C80 120.9(5) . . ?
C87 C85 H85 106.6 . . ?
C87 C85 C86 106.4(5) . . ?
C87A C85 H85A 105.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86A H86D 109.5 . . ?
C85 C86A H86E 109.5 . . ?
C85 C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C87A H87D 109.5 . . ?
C85 C87A H87E 109.5 . . ?
C85 C87A H87F 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C82 C88 H88 107.5 . . ?
C82 C88 C89 109.5(4) . . ?
C89 C88 H88 107.5 . . ?
C90 C88 C82 113.7(4) . . ?
C90 C88 H88 107.5 . . ?
C90 C88 C89 111.0(4) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C84 C91 H91 107.8 . . ?
C84 C91 C92 110.7(3) . . ?
C84 C91 C93 112.6(3) . . ?
C92 C91 H91 107.8 . . ?
C92 C91 C93 110.1(4) . . ?
C93 C91 H91 107.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C78 119.7(3) . . ?
C95 C94 C99 118.7(4) . . ?
C99 C94 C78 120.4(4) . . ?
C94 C95 C100 122.4(4) . . ?
C96 C95 C94 119.1(4) . . ?
C96 C95 C100 118.2(4) . . ?
C95 C96 H96 118.6 . . ?
C95 C96 C97 122.9(5) . . ?
C97 C96 H96 118.6 . . ?
C96 C97 C103 123.8(8) . . ?
C96 C97 C109 114.1(12) . . ?
C98 C97 C96 116.9(5) . . ?
C98 C97 C103 118.6(7) . . ?
C98 C97 C109 128.3(12) . . ?
C97 C98 H98 118.5 . . ?
C97 C98 C99 122.9(4) . . ?
C99 C98 H98 118.5 . . ?
C94 C99 C106 124.4(4) . . ?
C98 C99 C94 119.4(4) . . ?
C98 C99 C106 116.2(4) . . ?
C95 C100 H100 107.8 . . ?
C95 C100 C101 109.3(4) . . ?
C101 C100 H100 107.8 . . ?
C102 C100 C95 114.3(4) . . ?
C102 C100 H100 107.8 . . ?
C102 C100 C101 109.6(4) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C97 C103 H103 108.6 . . ?
C97 C103 C104 110.3(15) . . ?
C97 C103 C111 113.5(14) . . ?
C104 C103 H103 108.6 . . ?
C104 C103 C111 107.2(14) . . ?
C111 C103 H103 108.6 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C109 C105 H10J 109.5 . . ?
C109 C105 H10K 109.5 . . ?
C109 C105 H10L 109.5 . . ?
C99 C106 H106 108.2 . . ?
C99 C106 C107 111.8(4) . . ?
C99 C106 C108 112.2(4) . . ?
C107 C106 H106 108.2 . . ?
C107 C106 C108 108.1(4) . . ?
C108 C106 H106 108.2 . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C106 C108 H10P 109.5 . . ?
C106 C108 H10Q 109.5 . . ?
C106 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C97 C109 H109 116.6 . . ?
C97 C109 C110 104(2) . . ?
C105 C109 C97 110(2) . . ?
C105 C109 H109 116.6 . . ?
C105 C109 C110 89(2) . . ?
C110 C109 H109 116.6 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C103 C111 H11D 109.5 . . ?
C103 C111 H11E 109.5 . . ?
C103 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C31 C112 H11G 109.5 . . ?
C31 C112 H11H 109.5 . . ?
C31 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 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
Nd1 S1 C1 C2 -1.4(4) . . . . ?
Nd1 S1 C1 C6 178.2(3) . . . . ?
Nd1 S2 C37 C38 18.8(4) . . . . ?
Nd1 S2 C37 C42 -161.0(3) . . . . ?
Nd1 S3 C73 C74 81.5(3) . . . . ?
Nd1 S3 C73 C78 -103.0(3) . . . . ?
Nd1 C7 C8 C9 -64.7(3) . . . . ?
Nd1 C7 C8 C13 121.5(4) . . . . ?
Nd1 C7 C12 C11 67.6(3) . . . . ?
Nd1 C7 C12 C19 -114.9(3) . . . . ?
Nd1 C8 C9 C10 -64.1(4) . . . . ?
Nd1 C8 C13 C14 -173.9(3) . . . . ?
Nd1 C8 C13 C15 56.6(6) . . . . ?
Nd1 C9 C10 C11 -60.7(3) . . . . ?
Nd1 C9 C10 C16 123.5(3) . . . . ?
Nd1 C10 C11 C12 -66.5(3) . . . . ?
Nd1 C10 C16 C17 165.9(3) . . . . ?
Nd1 C10 C16 C18 42.4(5) . . . . ?
Nd1 C11 C12 C7 -68.8(3) . . . . ?
Nd1 C11 C12 C19 113.8(3) . . . . ?
Nd1 C12 C19 C20 172.9(3) . . . . ?
Nd1 C12 C19 C21 48.9(4) . . . . ?
S1 C1 C2 C3 -178.9(4) . . . . ?
S1 C1 C2 C7 -0.2(6) . . . . ?
S1 C1 C6 C5 179.8(4) . . . . ?
S1 C1 C6 C22 0.9(7) . . . . ?
S2 C37 C38 C39 179.0(3) . . . . ?
S2 C37 C38 C43 2.5(6) . . . . ?
S2 C37 C42 C41 -178.1(3) . . . . ?
S2 C37 C42 C58 3.0(6) . . . . ?
S3 C73 C74 C75 -174.2(3) . . . . ?
S3 C73 C74 C79 13.7(5) . . . . ?
S3 C73 C78 C77 179.2(3) . . . . ?
S3 C73 C78 C94 -6.2(5) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C1 C2 C7 Nd1 1.7(5) . . . . ?
C1 C2 C7 C8 98.1(5) . . . . ?
C1 C2 C7 C12 -84.5(5) . . . . ?
C1 C6 C22 C23 104.6(6) . . . . ?
C1 C6 C22 C27 -82.0(6) . . . . ?
C2 C1 C6 C5 -0.6(7) . . . . ?
C2 C1 C6 C22 -179.5(4) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C2 C7 C8 Nd1 -120.0(4) . . . . ?
C2 C7 C8 C9 175.4(4) . . . . ?
C2 C7 C8 C13 1.5(6) . . . . ?
C2 C7 C12 Nd1 116.9(3) . . . . ?
C2 C7 C12 C11 -175.5(3) . . . . ?
C2 C7 C12 C19 2.0(5) . . . . ?
C3 C2 C7 Nd1 -179.6(3) . . . . ?
C3 C2 C7 C8 -83.1(5) . . . . ?
C3 C2 C7 C12 94.3(5) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C4 C5 C6 C1 -0.7(8) . . . . ?
C4 C5 C6 C22 178.3(5) . . . . ?
C5 C6 C22 C23 -74.4(6) . . . . ?
C5 C6 C22 C27 99.0(5) . . . . ?
C6 C1 C2 C3 1.5(7) . . . . ?
C6 C1 C2 C7 -179.8(4) . . . . ?
C6 C22 C23 C24 174.3(5) . . . . ?
C6 C22 C23 C28 -0.6(8) . . . . ?
C6 C22 C23 C28A -29.8(13) . . . . ?
C6 C22 C27 C26 -174.2(4) . . . . ?
C6 C22 C27 C34 5.9(6) . . . . ?
C7 C2 C3 C4 -179.7(4) . . . . ?
C7 C8 C9 Nd1 63.4(3) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C7 C8 C13 C14 91.0(5) . . . . ?
C7 C8 C13 C15 -38.5(7) . . . . ?
C7 C12 C19 C20 -94.6(4) . . . . ?
C7 C12 C19 C21 141.5(4) . . . . ?
C8 C7 C12 Nd1 -65.7(3) . . . . ?
C8 C7 C12 C11 2.0(5) . . . . ?
C8 C7 C12 C19 179.4(3) . . . . ?
C8 C9 C10 Nd1 64.0(4) . . . . ?
C8 C9 C10 C11 3.3(6) . . . . ?
C8 C9 C10 C16 -172.5(4) . . . . ?
C9 C8 C13 C14 -83.0(5) . . . . ?
C9 C8 C13 C15 147.5(5) . . . . ?
C9 C10 C11 Nd1 63.3(3) . . . . ?
C9 C10 C11 C12 -3.2(5) . . . . ?
C9 C10 C16 C17 70.0(5) . . . . ?
C9 C10 C16 C18 -53.4(5) . . . . ?
C10 C11 C12 Nd1 69.4(3) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C10 C11 C12 C19 -176.8(3) . . . . ?
C11 C10 C16 C17 -105.6(4) . . . . ?
C11 C10 C16 C18 131.0(4) . . . . ?
C11 C12 C19 C20 82.8(4) . . . . ?
C11 C12 C19 C21 -41.1(5) . . . . ?
C12 C7 C8 Nd1 62.7(3) . . . . ?
C12 C7 C8 C9 -2.0(6) . . . . ?
C12 C7 C8 C13 -175.8(4) . . . . ?
C13 C8 C9 Nd1 -122.1(3) . . . . ?
C13 C8 C9 C10 173.8(4) . . . . ?
C16 C10 C11 Nd1 -120.9(3) . . . . ?
C16 C10 C11 C12 172.6(3) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
C22 C23 C28 C29 154.4(7) . . . . ?
C22 C23 C28 C30 -83.2(8) . . . . ?
C22 C23 C28A C29A 108.5(14) . . . . ?
C22 C23 C28A C30A -124.8(18) . . . . ?
C22 C27 C34 C35 -77.9(6) . . . . ?
C22 C27 C34 C36 157.4(4) . . . . ?
C23 C22 C27 C26 -0.9(7) . . . . ?
C23 C22 C27 C34 179.2(5) . . . . ?
C23 C24 C25 C26 -0.2(9) . . . . ?
C23 C24 C25 C31 177.8(6) . . . . ?
C24 C23 C28 C29 -20.3(11) . . . . ?
C24 C23 C28 C30 102.1(8) . . . . ?
C24 C23 C28A C29A -93.9(14) . . . . ?
C24 C23 C28A C30A 33(2) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C24 C25 C31 C32 122.3(10) . . . . ?
C24 C25 C31 C33 -67.9(10) . . . . ?
C24 C25 C31 C112 70.2(13) . . . . ?
C25 C26 C27 C22 0.2(7) . . . . ?
C25 C26 C27 C34 -179.9(5) . . . . ?
C26 C25 C31 C32 -59.8(11) . . . . ?
C26 C25 C31 C33 110.0(8) . . . . ?
C26 C25 C31 C112 -111.9(13) . . . . ?
C26 C27 C34 C35 102.2(6) . . . . ?
C26 C27 C34 C36 -22.5(6) . . . . ?
C27 C22 C23 C24 1.0(8) . . . . ?
C27 C22 C23 C28 -173.9(6) . . . . ?
C27 C22 C23 C28A 156.9(11) . . . . ?
C28 C23 C24 C25 174.2(7) . . . . ?
C28A C23 C24 C25 -160.2(10) . . . . ?
C31 C25 C26 C27 -177.6(5) . . . . ?
C37 C38 C39 C40 0.3(7) . . . . ?
C37 C38 C43 C44 -90.0(5) . . . . ?
C37 C38 C43 C48 97.9(5) . . . . ?
C37 C42 C58 C59 101.9(5) . . . . ?
C37 C42 C58 C63 -81.6(5) . . . . ?
C38 C37 C42 C41 2.1(6) . . . . ?
C38 C37 C42 C58 -176.8(4) . . . . ?
C38 C39 C40 C41 -0.3(7) . . . . ?
C38 C43 C44 C45 -176.5(4) . . . . ?
C38 C43 C44 C49 -10.1(6) . . . . ?
C38 C43 C48 C47 174.1(4) . . . . ?
C38 C43 C48 C55 -7.1(6) . . . . ?
C39 C38 C43 C44 93.5(5) . . . . ?
C39 C38 C43 C48 -78.6(5) . . . . ?
C39 C40 C41 C42 1.3(7) . . . . ?
C40 C41 C42 C37 -2.2(7) . . . . ?
C40 C41 C42 C58 176.8(4) . . . . ?
C41 C42 C58 C59 -77.0(5) . . . . ?
C41 C42 C58 C63 99.5(5) . . . . ?
C42 C37 C38 C39 -1.2(6) . . . . ?
C42 C37 C38 C43 -177.7(4) . . . . ?
C42 C58 C59 C60 178.9(4) . . . . ?
C42 C58 C59 C64 0.5(6) . . . . ?
C42 C58 C63 C62 -179.0(4) . . . . ?
C42 C58 C63 C70 -0.1(6) . . . . ?
C43 C38 C39 C40 176.9(4) . . . . ?
C43 C44 C45 C46 6.2(6) . . . . ?
C43 C44 C49 C50 42.3(5) . . . . ?
C43 C44 C49 C51 -82.4(5) . . . . ?
C43 C48 C55 C56 -94.6(5) . . . . ?
C43 C48 C55 C57 137.4(5) . . . . ?
C44 C43 C48 C47 1.9(6) . . . . ?
C44 C43 C48 C55 -179.3(4) . . . . ?
C44 C45 C46 C47 -4.8(6) . . . . ?
C44 C45 C46 C52 170.4(4) . . . . ?
C45 C44 C49 C50 -150.9(4) . . . . ?
C45 C44 C49 C51 84.4(4) . . . . ?
C45 C46 C47 C48 1.9(6) . . . . ?
C45 C46 C52 C53 162.0(4) . . . . ?
C45 C46 C52 C54 -73.5(6) . . . . ?
C46 C47 C48 C43 -0.5(7) . . . . ?
C46 C47 C48 C55 -179.3(4) . . . . ?
C47 C46 C52 C53 -23.0(7) . . . . ?
C47 C46 C52 C54 101.6(6) . . . . ?
C47 C48 C55 C56 84.2(6) . . . . ?
C47 C48 C55 C57 -43.8(7) . . . . ?
C48 C43 C44 C45 -4.6(6) . . . . ?
C48 C43 C44 C49 161.9(4) . . . . ?
C49 C44 C45 C46 -161.5(4) . . . . ?
C52 C46 C47 C48 -173.3(4) . . . . ?
C58 C59 C60 C61 -0.7(6) . . . . ?
C58 C59 C64 C65 -136.3(4) . . . . ?
C58 C59 C64 C66 100.3(5) . . . . ?
C58 C63 C70 C71 -94.5(5) . . . . ?
C58 C63 C70 C72 140.8(4) . . . . ?
C59 C58 C63 C62 -2.6(6) . . . . ?
C59 C58 C63 C70 176.4(4) . . . . ?
C59 C60 C61 C62 -0.9(6) . . . . ?
C59 C60 C61 C67 174.9(4) . . . . ?
C60 C59 C64 C65 45.2(5) . . . . ?
C60 C59 C64 C66 -78.2(5) . . . . ?
C60 C61 C62 C63 0.7(7) . . . . ?
C60 C61 C67 C68 -84.6(6) . . . . ?
C60 C61 C67 C69 40.0(7) . . . . ?
C61 C62 C63 C58 1.0(7) . . . . ?
C61 C62 C63 C70 -178.0(4) . . . . ?
C62 C61 C67 C68 91.1(6) . . . . ?
C62 C61 C67 C69 -144.3(5) . . . . ?
C62 C63 C70 C71 84.4(5) . . . . ?
C62 C63 C70 C72 -40.3(6) . . . . ?
C63 C58 C59 C60 2.4(6) . . . . ?
C63 C58 C59 C64 -176.0(4) . . . . ?
C64 C59 C60 C61 177.8(4) . . . . ?
C67 C61 C62 C63 -175.1(4) . . . . ?
C73 C74 C75 C76 -7.4(6) . . . . ?
C73 C74 C79 C80 70.6(5) . . . . ?
C73 C74 C79 C84 -121.1(4) . . . . ?
C73 C78 C94 C95 -67.0(6) . . . . ?
C73 C78 C94 C99 125.3(4) . . . . ?
C74 C73 C78 C77 -5.3(5) . . . . ?
C74 C73 C78 C94 169.4(4) . . . . ?
C74 C75 C76 C77 -0.5(6) . . . . ?
C74 C79 C80 C81 172.8(4) . . . . ?
C74 C79 C80 C85 -1.1(6) . . . . ?
C74 C79 C84 C83 -172.6(4) . . . . ?
C74 C79 C84 C91 2.4(6) . . . . ?
C75 C74 C79 C80 -101.7(4) . . . . ?
C75 C74 C79 C84 66.6(5) . . . . ?
C75 C76 C77 C78 5.6(6) . . . . ?
C76 C77 C78 C73 -2.7(6) . . . . ?
C76 C77 C78 C94 -178.1(4) . . . . ?
C77 C78 C94 C95 107.8(4) . . . . ?
C77 C78 C94 C99 -59.8(5) . . . . ?
C78 C73 C74 C75 10.1(5) . . . . ?
C78 C73 C74 C79 -162.0(4) . . . . ?
C78 C94 C95 C96 -169.2(4) . . . . ?
C78 C94 C95 C100 4.0(6) . . . . ?
C78 C94 C99 C98 168.3(4) . . . . ?
C78 C94 C99 C106 -9.9(6) . . . . ?
C79 C74 C75 C76 165.5(4) . . . . ?
C79 C80 C81 C82 -1.9(7) . . . . ?
C79 C80 C85 C86 107.3(5) . . . . ?
C79 C80 C85 C86A 72.0(8) . . . . ?
C79 C80 C85 C87 -129.1(6) . . . . ?
C79 C80 C85 C87A -156.5(6) . . . . ?
C79 C84 C91 C92 -114.0(5) . . . . ?
C79 C84 C91 C93 122.3(4) . . . . ?
C80 C79 C84 C83 -4.4(6) . . . . ?
C80 C79 C84 C91 170.6(4) . . . . ?
C80 C81 C82 C83 -0.4(7) . . . . ?
C80 C81 C82 C88 -175.7(4) . . . . ?
C81 C80 C85 C86 -66.7(6) . . . . ?
C81 C80 C85 C86A -102.0(8) . . . . ?
C81 C80 C85 C87 56.9(7) . . . . ?
C81 C80 C85 C87A 29.5(7) . . . . ?
C81 C82 C83 C84 0.3(6) . . . . ?
C81 C82 C88 C89 76.6(6) . . . . ?
C81 C82 C88 C90 -48.2(6) . . . . ?
C82 C83 C84 C79 2.1(6) . . . . ?
C82 C83 C84 C91 -173.2(4) . . . . ?
C83 C82 C88 C89 -98.6(5) . . . . ?
C83 C82 C88 C90 136.7(5) . . . . ?
C83 C84 C91 C92 61.1(5) . . . . ?
C83 C84 C91 C93 -62.6(5) . . . . ?
C84 C79 C80 C81 4.3(6) . . . . ?
C84 C79 C80 C85 -169.7(4) . . . . ?
C85 C80 C81 C82 172.3(4) . . . . ?
C88 C82 C83 C84 175.6(4) . . . . ?
C94 C95 C96 C97 2.2(8) . . . . ?
C94 C95 C100 C101 -95.2(5) . . . . ?
C94 C95 C100 C102 141.5(5) . . . . ?
C94 C99 C106 C107 107.0(5) . . . . ?
C94 C99 C106 C108 -131.2(4) . . . . ?
C95 C94 C99 C98 0.5(6) . . . . ?
C95 C94 C99 C106 -177.7(4) . . . . ?
C95 C96 C97 C98 -2.1(9) . . . . ?
C95 C96 C97 C103 168.4(10) . . . . ?
C95 C96 C97 C109 -173.3(15) . . . . ?
C96 C95 C100 C101 78.0(6) . . . . ?
C96 C95 C100 C102 -45.2(6) . . . . ?
C96 C97 C98 C99 1.2(9) . . . . ?
C96 C97 C103 C104 -73.8(12) . . . . ?
C96 C97 C103 C111 166.0(12) . . . . ?
C96 C97 C109 C105 -170(3) . . . . ?
C96 C97 C109 C110 -75.5(16) . . . . ?
C97 C98 C99 C94 -0.5(8) . . . . ?
C97 C98 C99 C106 177.8(5) . . . . ?
C98 C97 C103 C104 96.6(13) . . . . ?
C98 C97 C103 C111 -23.6(19) . . . . ?
C98 C97 C109 C105 20(4) . . . . ?
C98 C97 C109 C110 114.5(17) . . . . ?
C98 C99 C106 C107 -71.2(6) . . . . ?
C98 C99 C106 C108 50.6(5) . . . . ?
C99 C94 C95 C96 -1.3(7) . . . . ?
C99 C94 C95 C100 171.9(4) . . . . ?
C100 C95 C96 C97 -171.3(5) . . . . ?
C103 C97 C98 C99 -169.8(10) . . . . ?
C109 C97 C98 C99 170.9(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.766 0.000 0.500 1349.3 177.2 ?
2 0.408 0.426 0.968 20.6 0.0 ?
3 0.592 0.574 0.032 20.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
