# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_crs268
_database_code_depnum_ccdc_archive 'CCDC 2261276'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2023-05-07 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)

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

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

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H98 S2 Tm'
_chemical_formula_sum            'C72 H98 S2 Tm'
_chemical_formula_weight         1196.55
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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                   13.2573(10)
_cell_length_b                   14.2636(10)
_cell_length_c                   18.3627(13)
_cell_angle_alpha                104.3400(10)
_cell_angle_beta                 93.6930(10)
_cell_angle_gamma                98.5700(10)
_cell_volume                     3307.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0469 before and 0.0336 after correction.
The Ratio of minimum to maximum transmission is 0.8747.
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    1.201
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
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 0.1100
0.00 -1.00 0.00 0.1030
1.00 0.00 -2.00 0.0640
-1.00 -2.00 2.00 0.1200
-2.00 1.00 2.00 0.1010
1.00 -2.00 0.00 0.1200
-1.00 2.00 0.00 0.1150
0.00 2.00 -1.00 0.1110
0.00 -2.00 1.00 0.0980
2.00 0.00 -1.00 0.1030
-2.00 1.00 0.00 0.0990
2.00 -1.00 0.00 0.1210
1.00 -1.00 1.00 0.1200
-1.00 1.00 -1.00 0.1080
2.00 0.00 1.00 0.0970
-2.00 0.00 -1.00 0.1060
-1.00 1.00 -2.00 0.0910
1.00 -1.00 2.00 0.1060
-1.00 0.00 -2.00 0.0670
0.00 1.00 -1.00 0.1080
0.00 -1.00 2.00 0.0960
0.00 0.00 1.00 0.0560
0.00 0.00 -1.00 0.0500
2.00 1.00 0.00 0.1020
1.00 0.00 1.00 0.0830

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82334
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         1.151
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_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                   '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                16608
_reflns_number_total             19517
_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       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (XT)'
_refine_diff_density_max         2.452
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         19517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.030
_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)+(0.0351P)²+2.4236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0774
_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. Others
 Fixed Sof: H19(0.45) H19A(0.55) H34(0.6) H34A(0.4) H70(0.5) H70A(0.5)
 C20(0.45) H20A(0.45) H20B(0.45) H20C(0.45) C21(0.45) H21A(0.45) H21B(0.45)
 H21C(0.45) C35(0.6) H35A(0.6) H35B(0.6) H35C(0.6) C36(0.6) H36A(0.6) H36B(0.6)
 H36C(0.6) C71(0.5) H71A(0.5) H71B(0.5) H71C(0.5) C72(0.5) H72A(0.5) H72B(0.5)
 H72C(0.5) C20A(0.55) H20D(0.55) H20E(0.55) H20F(0.55) C21A(0.55) H21D(0.55)
 H21E(0.55) H21F(0.55) C35A(0.4) H35D(0.4) H35E(0.4) H35F(0.4) C36A(0.4)
 H36D(0.4) H36E(0.4) H36F(0.4) C71A(0.5) H71D(0.5) H71E(0.5) H71F(0.5)
 C72A(0.5) H72D(0.5) H72E(0.5) H72F(0.5)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C19(H19A), C28(H28), C31(H31), C34(H34),
 C34(H34A), C49(H49), C52(H52), C55(H55), C64(H64), C67(H67), C70(H70),
 C70(H70A)
3.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)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), 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), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C20A(H20D,H20E,H20F), C21A(H21D,H21E,
 H21F), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F), C71A(H71D,H71E,H71F),
 C72A(H72D,H72E,H72F)
;
_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
Tm1 Tm 0.29853(2) 0.63146(2) 0.29167(2) 0.02178(3) Uani 1 1 d . . . . .
S1 S 0.18170(4) 0.44946(4) 0.25209(4) 0.03137(13) Uani 1 1 d . . . . .
S2 S 0.43493(4) 0.75651(4) 0.24091(3) 0.02534(11) Uani 1 1 d . . . . .
C1 C 0.23748(15) 0.35691(14) 0.27763(12) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.18258(16) 0.26010(15) 0.25964(13) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.22907(18) 0.18576(16) 0.27596(14) 0.0292(5) Uani 1 1 d . . . . .
H3 H 0.192636 0.120276 0.261917 0.035 Uiso 1 1 calc R U . . .
C4 C 0.32767(19) 0.20518(17) 0.31235(15) 0.0321(5) Uani 1 1 d . . . . .
H4 H 0.359086 0.153368 0.322354 0.039 Uiso 1 1 calc R U . . .
C5 C 0.37996(18) 0.30108(16) 0.33399(14) 0.0287(5) Uani 1 1 d . . . . .
H5 H 0.446553 0.315211 0.360686 0.034 Uiso 1 1 calc R U . . .
C6 C 0.33599(16) 0.37683(15) 0.31705(12) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.07313(16) 0.23959(15) 0.22558(13) 0.0234(4) Uani 1 1 d . . . . .
C8 C 0.04888(16) 0.21606(15) 0.14728(13) 0.0234(4) Uani 1 1 d . . . . .
C9 C -0.05351(16) 0.20285(16) 0.11792(13) 0.0255(4) Uani 1 1 d . . . . .
H9 H -0.069864 0.186435 0.064662 0.031 Uiso 1 1 calc R U . . .
C10 C -0.13214(16) 0.21293(17) 0.16410(13) 0.0273(5) Uani 1 1 d . . . . .
C11 C -0.10677(18) 0.23347(18) 0.24161(14) 0.0299(5) Uani 1 1 d . . . . .
H11 H -0.159892 0.239065 0.273964 0.036 Uiso 1 1 calc R U . . .
C12 C -0.00532(17) 0.24620(17) 0.27355(13) 0.0280(5) Uani 1 1 d . . . . .
C13 C 0.13137(16) 0.20429(16) 0.09376(13) 0.0264(5) Uani 1 1 d . . . . .
H13 H 0.198524 0.213389 0.124916 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1395(3) 0.2811(2) 0.0495(2) 0.0523(8) Uani 1 1 d . . . . .
H14A H 0.150676 0.346711 0.084607 0.078 Uiso 1 1 calc R U . . .
H14B H 0.075857 0.271652 0.016309 0.078 Uiso 1 1 calc R U . . .
H14C H 0.197229 0.274771 0.018898 0.078 Uiso 1 1 calc R U . . .
C15 C 0.11299(19) 0.10115(18) 0.04015(15) 0.0335(5) Uani 1 1 d . . . . .
H15A H 0.105908 0.052305 0.069602 0.050 Uiso 1 1 calc R U . . .
H15B H 0.171198 0.093063 0.010235 0.050 Uiso 1 1 calc R U . . .
H15C H 0.050073 0.091981 0.006260 0.050 Uiso 1 1 calc R U . . .
C16 C -0.24343(17) 0.20121(19) 0.13123(14) 0.0319(5) Uani 1 1 d . . . . .
H16 H -0.285673 0.217930 0.174323 0.038 Uiso 1 1 calc R U . . .
C17 C -0.2843(2) 0.0965(2) 0.08675(17) 0.0404(6) Uani 1 1 d . . . . .
H17A H -0.246007 0.079213 0.042846 0.061 Uiso 1 1 calc R U . . .
H17B H -0.357138 0.090264 0.069608 0.061 Uiso 1 1 calc R U . . .
H17C H -0.276310 0.052081 0.119005 0.061 Uiso 1 1 calc R U . . .
C18 C -0.2566(2) 0.2711(2) 0.08077(19) 0.0455(7) Uani 1 1 d . . . . .
H18A H -0.229610 0.338851 0.109484 0.068 Uiso 1 1 calc R U . . .
H18B H -0.329596 0.265227 0.064247 0.068 Uiso 1 1 calc R U . . .
H18C H -0.219069 0.253677 0.036467 0.068 Uiso 1 1 calc R U . . .
C19 C 0.0192(2) 0.26844(19) 0.35902(14) 0.0349(6) Uani 1 1 d . . . . .
H19 H 0.090832 0.257143 0.368931 0.042 Uiso 0.45 1 calc R U P A 1
H19A H 0.094177 0.295487 0.369928 0.042 Uiso 0.55 1 calc R U P B 2
C22 C 0.39362(15) 0.47969(14) 0.34084(12) 0.0189(4) Uani 1 1 d . . . . .
C23 C 0.37364(15) 0.54618(15) 0.40697(12) 0.0197(4) Uani 1 1 d . . . . .
C24 C 0.43096(16) 0.64150(15) 0.42847(12) 0.0212(4) Uani 1 1 d . . . . .
H24 H 0.415950 0.686839 0.472119 0.025 Uiso 1 1 calc R U . . .
C25 C 0.50964(15) 0.67204(15) 0.38769(12) 0.0213(4) Uani 1 1 d . . . . .
C26 C 0.52560(16) 0.60567(16) 0.32171(12) 0.0229(4) Uani 1 1 d . . . . .
H26 H 0.576656 0.625757 0.292103 0.027 Uiso 1 1 calc R U . . .
C27 C 0.46921(16) 0.51033(16) 0.29726(12) 0.0219(4) Uani 1 1 d . . . . .
C28 C 0.29577(16) 0.51506(16) 0.45713(13) 0.0246(4) Uani 1 1 d . . . . .
H28 H 0.254457 0.450219 0.428792 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2222(2) 0.5879(2) 0.47808(18) 0.0441(7) Uani 1 1 d . . . . .
H29A H 0.260142 0.650235 0.510199 0.066 Uiso 1 1 calc R U . . .
H29B H 0.168786 0.561204 0.505523 0.066 Uiso 1 1 calc R U . . .
H29C H 0.190340 0.599006 0.431971 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3502(2) 0.5018(3) 0.52818(17) 0.0465(7) Uani 1 1 d . . . . .
H30A H 0.397135 0.454815 0.514246 0.070 Uiso 1 1 calc R U . . .
H30B H 0.299480 0.476835 0.558356 0.070 Uiso 1 1 calc R U . . .
H30C H 0.389251 0.565066 0.557851 0.070 Uiso 1 1 calc R U . . .
C31 C 0.57689(18) 0.77269(17) 0.41710(14) 0.0288(5) Uani 1 1 d . . . . .
H31 H 0.531710 0.822731 0.416301 0.035 Uiso 1 1 calc R U . . .
C32 C 0.6191(3) 0.7880(2) 0.49954(17) 0.0522(8) Uani 1 1 d . . . . .
H32A H 0.562209 0.776980 0.529631 0.078 Uiso 1 1 calc R U . . .
H32B H 0.656409 0.855266 0.519362 0.078 Uiso 1 1 calc R U . . .
H32C H 0.665761 0.741480 0.502411 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6635(2) 0.7930(2) 0.37044(18) 0.0433(7) Uani 1 1 d . . . . .
H33A H 0.709313 0.744880 0.369610 0.065 Uiso 1 1 calc R U . . .
H33B H 0.701985 0.859265 0.392776 0.065 Uiso 1 1 calc R U . . .
H33C H 0.635193 0.787884 0.318700 0.065 Uiso 1 1 calc R U . . .
C34 C 0.49216(19) 0.44106(19) 0.22510(14) 0.0319(5) Uani 1 1 d . . . . .
H34 H 0.432747 0.385626 0.210081 0.038 Uiso 0.6 1 calc R U P C 1
H34A H 0.473009 0.371475 0.227536 0.038 Uiso 0.4 1 calc R U P D 2
C37 C 0.38189(16) 0.84192(15) 0.20270(12) 0.0203(4) Uani 1 1 d . . . . .
C38 C 0.44645(16) 0.91174(16) 0.17635(12) 0.0224(4) Uani 1 1 d . . . . .
C39 C 0.40362(18) 0.97667(18) 0.14364(14) 0.0289(5) Uani 1 1 d . . . . .
H39 H 0.447185 1.022947 0.125390 0.035 Uiso 1 1 calc R U . . .
C40 C 0.29885(19) 0.97535(19) 0.13706(15) 0.0339(5) Uani 1 1 d . . . . .
H40 H 0.270624 1.019596 0.113874 0.041 Uiso 1 1 calc R U . . .
C41 C 0.23551(18) 0.90873(19) 0.16471(14) 0.0309(5) Uani 1 1 d . . . . .
H41 H 0.163600 0.908139 0.161003 0.037 Uiso 1 1 calc R U . . .
C42 C 0.27595(16) 0.84271(16) 0.19782(12) 0.0228(4) Uani 1 1 d . . . . .
C43 C 0.56020(16) 0.91730(16) 0.18625(12) 0.0225(4) Uani 1 1 d . . . . .
C44 C 0.60861(17) 0.85347(16) 0.13496(13) 0.0267(5) Uani 1 1 d . . . . .
C45 C 0.71360(18) 0.85598(17) 0.14965(14) 0.0296(5) Uani 1 1 d . . . . .
H45 H 0.746908 0.813055 0.114793 0.036 Uiso 1 1 calc R U . . .
C46 C 0.77109(17) 0.91928(17) 0.21365(14) 0.0279(5) Uani 1 1 d . . . . .
C47 C 0.72224(17) 0.98356(17) 0.26201(13) 0.0266(5) Uani 1 1 d . . . . .
H47 H 0.761159 1.028581 0.305140 0.032 Uiso 1 1 calc R U . . .
C48 C 0.61797(17) 0.98480(16) 0.24987(12) 0.0242(4) Uani 1 1 d . . . . .
C49 C 0.54868(19) 0.7825(2) 0.06497(14) 0.0363(6) Uani 1 1 d . . . . .
H49 H 0.474092 0.782181 0.070534 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5684(3) 0.6782(2) 0.05663(17) 0.0535(8) Uani 1 1 d . . . . .
H50A H 0.638446 0.674098 0.043683 0.080 Uiso 1 1 calc R U . . .
H50B H 0.519452 0.632827 0.016445 0.080 Uiso 1 1 calc R U . . .
H50C H 0.559927 0.660373 0.104383 0.080 Uiso 1 1 calc R U . . .
C51 C 0.5717(2) 0.8169(2) -0.00600(16) 0.0432(6) Uani 1 1 d . . . . .
H51A H 0.554134 0.882477 -0.000597 0.065 Uiso 1 1 calc R U . . .
H51B H 0.530765 0.770870 -0.050356 0.065 Uiso 1 1 calc R U . . .
H51C H 0.644739 0.819305 -0.012387 0.065 Uiso 1 1 calc R U . . .
C52 C 0.88495(18) 0.91909(19) 0.23059(15) 0.0327(5) Uani 1 1 d . . . . .
H52 H 0.905042 0.957923 0.284233 0.039 Uiso 1 1 calc R U . . .
C53 C 0.9087(3) 0.8178(3) 0.2252(3) 0.0707(12) Uani 1 1 d . . . . .
H53A H 0.868113 0.787560 0.258798 0.106 Uiso 1 1 calc R U . . .
H53B H 0.981866 0.822327 0.240349 0.106 Uiso 1 1 calc R U . . .
H53C H 0.891506 0.777515 0.173037 0.106 Uiso 1 1 calc R U . . .
C54 C 0.94777(19) 0.9707(2) 0.18265(19) 0.0443(7) Uani 1 1 d . . . . .
H54A H 0.932341 0.933460 0.129531 0.066 Uiso 1 1 calc R U . . .
H54B H 1.020812 0.975562 0.198470 0.066 Uiso 1 1 calc R U . . .
H54C H 0.931278 1.036685 0.188580 0.066 Uiso 1 1 calc R U . . .
C55 C 0.56677(18) 1.05496(17) 0.30656(13) 0.0288(5) Uani 1 1 d . . . . .
H55 H 0.499522 1.059015 0.280583 0.035 Uiso 1 1 calc R U . . .
C56 C 0.5435(3) 1.0145(2) 0.37368(17) 0.0483(7) Uani 1 1 d . . . . .
H56A H 0.501566 0.948916 0.355909 0.072 Uiso 1 1 calc R U . . .
H56B H 0.506002 1.058117 0.407474 0.072 Uiso 1 1 calc R U . . .
H56C H 0.607878 1.010191 0.401058 0.072 Uiso 1 1 calc R U . . .
C57 C 0.6268(3) 1.1589(2) 0.3331(2) 0.0605(10) Uani 1 1 d . . . . .
H57A H 0.693357 1.157935 0.359218 0.091 Uiso 1 1 calc R U . . .
H57B H 0.588205 1.200097 0.367810 0.091 Uiso 1 1 calc R U . . .
H57C H 0.637646 1.185585 0.289378 0.091 Uiso 1 1 calc R U . . .
C58 C 0.20686(15) 0.77338(16) 0.22939(12) 0.0215(4) Uani 1 1 d . . . . .
C59 C 0.19324(16) 0.79753(16) 0.30689(13) 0.0229(4) Uani 1 1 d . . . . .
C60 C 0.12506(17) 0.73341(16) 0.33476(14) 0.0259(4) Uani 1 1 d . . . . .
H60 H 0.117733 0.749138 0.387318 0.031 Uiso 1 1 calc R U . . .
C61 C 0.06724(17) 0.64674(16) 0.28766(14) 0.0271(5) Uani 1 1 d . . . . .
C62 C 0.08542(17) 0.62329(16) 0.21204(14) 0.0274(5) Uani 1 1 d . . . . .
H62 H 0.049758 0.563256 0.179562 0.033 Uiso 1 1 calc R U . . .
C63 C 0.15375(17) 0.68401(16) 0.18170(13) 0.0252(4) Uani 1 1 d . . . . .
C64 C 0.24470(18) 0.89521(17) 0.35955(13) 0.0277(5) Uani 1 1 d . . . . .
H64 H 0.300705 0.923859 0.333470 0.033 Uiso 1 1 calc R U . . .
C65 C 0.1674(2) 0.96527(19) 0.37234(19) 0.0453(7) Uani 1 1 d . . . . .
H65A H 0.138348 0.970891 0.323477 0.068 Uiso 1 1 calc R U . . .
H65B H 0.201887 1.030088 0.402713 0.068 Uiso 1 1 calc R U . . .
H65C H 0.112341 0.939882 0.399060 0.068 Uiso 1 1 calc R U . . .
C66 C 0.2930(2) 0.8856(2) 0.43403(15) 0.0416(6) Uani 1 1 d . . . . .
H66A H 0.239243 0.862079 0.462580 0.062 Uiso 1 1 calc R U . . .
H66B H 0.330293 0.949841 0.463485 0.062 Uiso 1 1 calc R U . . .
H66C H 0.340795 0.838827 0.424110 0.062 Uiso 1 1 calc R U . . .
C67 C -0.01332(19) 0.58371(19) 0.31905(18) 0.0383(6) Uani 1 1 d . . . . .
H67 H 0.024665 0.549954 0.350849 0.046 Uiso 1 1 calc R U . . .
C68 C -0.0827(2) 0.5048(3) 0.2598(2) 0.0634(10) Uani 1 1 d . . . . .
H68A H -0.119226 0.534804 0.225901 0.095 Uiso 1 1 calc R U . . .
H68B H -0.132362 0.468091 0.284200 0.095 Uiso 1 1 calc R U . . .
H68C H -0.041712 0.460071 0.230668 0.095 Uiso 1 1 calc R U . . .
C69 C -0.0770(3) 0.6459(3) 0.3706(2) 0.0666(11) Uani 1 1 d . . . . .
H69A H -0.031657 0.693519 0.411848 0.100 Uiso 1 1 calc R U . . .
H69B H -0.125359 0.603421 0.391739 0.100 Uiso 1 1 calc R U . . .
H69C H -0.115134 0.680902 0.341641 0.100 Uiso 1 1 calc R U . . .
C70 C 0.1664(2) 0.65507(19) 0.09759(13) 0.0335(5) Uani 1 1 d . . . . .
H70 H 0.225670 0.703033 0.090457 0.040 Uiso 0.5 1 calc R U P E 1
H70A H 0.184597 0.715367 0.079418 0.040 Uiso 0.5 1 calc R U P F 2
C20 C -0.0562(7) 0.1959(5) 0.3972(4) 0.0461(18) Uani 0.45 1 d . . P G 1
H20A H -0.125078 0.213078 0.396348 0.069 Uiso 0.45 1 calc R U P G 1
H20B H -0.028623 0.203793 0.449560 0.069 Uiso 0.45 1 calc R U P G 1
H20C H -0.059924 0.127490 0.368376 0.069 Uiso 0.45 1 calc R U P G 1
C21 C 0.0145(5) 0.3705(6) 0.4012(4) 0.0335(15) Uani 0.45 1 d . . P G 1
H21A H 0.066511 0.416133 0.385938 0.050 Uiso 0.45 1 calc R U P G 1
H21B H 0.027514 0.377280 0.455588 0.050 Uiso 0.45 1 calc R U P G 1
H21C H -0.053703 0.385513 0.390076 0.050 Uiso 0.45 1 calc R U P G 1
C35 C 0.5867(5) 0.3964(5) 0.2408(3) 0.0594(16) Uani 0.6 1 d . . P H 1
H35A H 0.647503 0.448071 0.253749 0.089 Uiso 0.6 1 calc R U P H 1
H35B H 0.595840 0.346186 0.195625 0.089 Uiso 0.6 1 calc R U P H 1
H35C H 0.577308 0.366465 0.283012 0.089 Uiso 0.6 1 calc R U P H 1
C36 C 0.5023(5) 0.4849(4) 0.1594(3) 0.0454(12) Uani 0.6 1 d . . P H 1
H36A H 0.442314 0.515444 0.151853 0.068 Uiso 0.6 1 calc R U P H 1
H36B H 0.506661 0.433219 0.113769 0.068 Uiso 0.6 1 calc R U P H 1
H36C H 0.564542 0.534664 0.169360 0.068 Uiso 0.6 1 calc R U P H 1
C71 C 0.1946(6) 0.5563(4) 0.0690(3) 0.0408(13) Uani 0.5 1 d . . P I 1
H71A H 0.256397 0.551545 0.099284 0.061 Uiso 0.5 1 calc R U P I 1
H71B H 0.207969 0.546720 0.016054 0.061 Uiso 0.5 1 calc R U P I 1
H71C H 0.138088 0.505691 0.073012 0.061 Uiso 0.5 1 calc R U P I 1
C72 C 0.0744(5) 0.6734(5) 0.0540(3) 0.0414(13) Uani 0.5 1 d . . P I 1
H72A H 0.012812 0.630661 0.061091 0.062 Uiso 0.5 1 calc R U P I 1
H72B H 0.084187 0.659227 0.000148 0.062 Uiso 0.5 1 calc R U P I 1
H72C H 0.066428 0.742224 0.072365 0.062 Uiso 0.5 1 calc R U P I 1
C20A C 0.0048(7) 0.1814(5) 0.3831(4) 0.0590(19) Uani 0.55 1 d . . P G 2
H20D H -0.067789 0.151183 0.372991 0.089 Uiso 0.55 1 calc R U P G 2
H20E H 0.026053 0.196829 0.437486 0.089 Uiso 0.55 1 calc R U P G 2
H20F H 0.046213 0.135653 0.355685 0.089 Uiso 0.55 1 calc R U P G 2
C21A C -0.0355(6) 0.3498(5) 0.3987(4) 0.0445(14) Uani 0.55 1 d . . P G 2
H21D H -0.024101 0.404557 0.375157 0.067 Uiso 0.55 1 calc R U P G 2
H21E H -0.008374 0.372699 0.452218 0.067 Uiso 0.55 1 calc R U P G 2
H21F H -0.109142 0.324810 0.394517 0.067 Uiso 0.55 1 calc R U P G 2
C35A C 0.6077(6) 0.4624(10) 0.2137(6) 0.083(4) Uani 0.4 1 d . . P H 2
H35D H 0.621258 0.521573 0.195359 0.124 Uiso 0.4 1 calc R U P H 2
H35E H 0.625191 0.406545 0.176551 0.124 Uiso 0.4 1 calc R U P H 2
H35F H 0.649372 0.472623 0.261904 0.124 Uiso 0.4 1 calc R U P H 2
C36A C 0.4284(7) 0.4581(6) 0.1599(4) 0.0434(16) Uani 0.4 1 d . . P H 2
H36D H 0.355594 0.446573 0.167723 0.065 Uiso 0.4 1 calc R U P H 2
H36E H 0.439688 0.412925 0.112627 0.065 Uiso 0.4 1 calc R U P H 2
H36F H 0.448393 0.526005 0.157059 0.065 Uiso 0.4 1 calc R U P H 2
C71A C 0.2481(5) 0.5920(5) 0.0822(4) 0.0419(13) Uani 0.5 1 d . . P I 2
H71D H 0.314341 0.629765 0.107507 0.063 Uiso 0.5 1 calc R U P I 2
H71E H 0.252219 0.571306 0.027579 0.063 Uiso 0.5 1 calc R U P I 2
H71F H 0.230828 0.534005 0.101368 0.063 Uiso 0.5 1 calc R U P I 2
C72A C 0.0618(5) 0.5895(6) 0.0504(4) 0.0581(18) Uani 0.5 1 d . . P I 2
H72D H 0.055508 0.522658 0.056600 0.087 Uiso 0.5 1 calc R U P I 2
H72E H 0.063332 0.587478 -0.003215 0.087 Uiso 0.5 1 calc R U P I 2
H72F H 0.002960 0.618641 0.069293 0.087 Uiso 0.5 1 calc R U P I 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
Tm1 S1 2.7182(6) . ?
Tm1 S2 2.7203(5) . ?
Tm1 C22 2.954(2) . ?
Tm1 C23 2.884(2) . ?
Tm1 C24 2.931(2) . ?
Tm1 C58 2.930(2) . ?
Tm1 C59 2.889(2) . ?
Tm1 C60 2.948(2) . ?
S1 C1 1.750(2) . ?
S2 C37 1.757(2) . ?
C1 C2 1.410(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.499(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 C22 1.494(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.404(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.517(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 C11 1.388(3) . ?
C10 C16 1.527(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(3) . ?
C12 C19 1.525(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.514(4) . ?
C13 C15 1.529(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 1.513(4) . ?
C16 C18 1.540(4) . ?
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 H19A 1.0000 . ?
C19 C20 1.644(7) . ?
C19 C21 1.482(8) . ?
C19 C20A 1.409(7) . ?
C19 C21A 1.518(7) . ?
C22 C23 1.411(3) . ?
C22 C27 1.408(3) . ?
C23 C24 1.403(3) . ?
C23 C28 1.516(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(3) . ?
C25 C26 1.391(3) . ?
C25 C31 1.523(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(3) . ?
C27 C34 1.522(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.527(3) . ?
C28 C30 1.517(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(4) . ?
C31 C33 1.512(4) . ?
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 H34A 1.0000 . ?
C34 C35 1.530(6) . ?
C34 C36 1.495(5) . ?
C34 C35A 1.554(9) . ?
C34 C36A 1.511(8) . ?
C37 C38 1.413(3) . ?
C37 C42 1.404(3) . ?
C38 C39 1.389(3) . ?
C38 C43 1.495(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(3) . ?
C42 C58 1.495(3) . ?
C43 C44 1.398(3) . ?
C43 C48 1.409(3) . ?
C44 C45 1.394(3) . ?
C44 C49 1.514(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(3) . ?
C46 C47 1.377(3) . ?
C46 C52 1.522(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(3) . ?
C48 C55 1.524(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.522(4) . ?
C49 C51 1.535(4) . ?
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 1.505(4) . ?
C52 C54 1.497(4) . ?
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 1.515(4) . ?
C55 C57 1.519(4) . ?
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 1.410(3) . ?
C59 C60 1.400(3) . ?
C59 C64 1.519(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.402(3) . ?
C61 C62 1.391(4) . ?
C61 C67 1.527(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(3) . ?
C63 C70 1.524(3) . ?
C64 H64 1.0000 . ?
C64 C65 1.524(4) . ?
C64 C66 1.518(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 1.500(4) . ?
C67 C69 1.519(4) . ?
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 H70A 1.0000 . ?
C70 C71 1.488(6) . ?
C70 C72 1.506(6) . ?
C70 C71A 1.505(7) . ?
C70 C72A 1.614(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 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 Tm1 S2 143.31(2) . . ?
S1 Tm1 C22 65.43(4) . . ?
S1 Tm1 C23 78.36(4) . . ?
S1 Tm1 C24 106.26(4) . . ?
S1 Tm1 C58 112.80(4) . . ?
S1 Tm1 C59 117.42(4) . . ?
S1 Tm1 C60 94.30(5) . . ?
S2 Tm1 C22 112.71(4) . . ?
S2 Tm1 C23 117.99(4) . . ?
S2 Tm1 C24 94.89(4) . . ?
S2 Tm1 C58 65.63(4) . . ?
S2 Tm1 C59 79.14(4) . . ?
S2 Tm1 C60 106.87(4) . . ?
C23 Tm1 C22 27.93(6) . . ?
C23 Tm1 C24 27.91(5) . . ?
C23 Tm1 C58 157.05(6) . . ?
C23 Tm1 C59 129.23(6) . . ?
C23 Tm1 C60 112.67(6) . . ?
C24 Tm1 C22 48.65(6) . . ?
C24 Tm1 C60 109.07(6) . . ?
C58 Tm1 C22 175.00(6) . . ?
C58 Tm1 C24 135.39(6) . . ?
C58 Tm1 C60 48.72(6) . . ?
C59 Tm1 C22 156.95(6) . . ?
C59 Tm1 C24 112.86(6) . . ?
C59 Tm1 C58 28.02(6) . . ?
C59 Tm1 C60 27.74(6) . . ?
C60 Tm1 C22 135.20(6) . . ?
C1 S1 Tm1 115.76(7) . . ?
C37 S2 Tm1 115.33(7) . . ?
C2 C1 S1 119.86(16) . . ?
C6 C1 S1 121.51(15) . . ?
C6 C1 C2 118.63(19) . . ?
C1 C2 C7 119.41(19) . . ?
C3 C2 C1 119.78(19) . . ?
C3 C2 C7 120.77(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C22 119.89(18) . . ?
C5 C6 C1 120.20(19) . . ?
C5 C6 C22 119.91(18) . . ?
C8 C7 C2 120.83(19) . . ?
C8 C7 C12 120.0(2) . . ?
C12 C7 C2 119.1(2) . . ?
C7 C8 C13 121.39(19) . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 C13 119.5(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.1(2) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 117.9(2) . . ?
C9 C10 C16 121.4(2) . . ?
C11 C10 C16 120.7(2) . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C19 120.9(2) . . ?
C11 C12 C7 118.8(2) . . ?
C11 C12 C19 120.3(2) . . ?
C8 C13 H13 107.7 . . ?
C8 C13 C15 111.14(18) . . ?
C14 C13 C8 111.8(2) . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C15 110.5(2) . . ?
C15 C13 H13 107.7 . . ?
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 107.9 . . ?
C10 C16 C18 112.0(2) . . ?
C17 C16 C10 111.4(2) . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 109.5(2) . . ?
C18 C16 H16 107.9 . . ?
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 107.3 . . ?
C12 C19 H19A 106.1 . . ?
C12 C19 C20 113.0(3) . . ?
C20 C19 H19 107.3 . . ?
C21 C19 C12 115.0(4) . . ?
C21 C19 H19 107.3 . . ?
C21 C19 C20 106.6(4) . . ?
C20A C19 C12 110.9(3) . . ?
C20A C19 H19A 106.1 . . ?
C20A C19 C21A 116.5(4) . . ?
C21A C19 C12 110.4(3) . . ?
C21A C19 H19A 106.1 . . ?
C6 C22 Tm1 117.26(12) . . ?
C23 C22 Tm1 73.28(11) . . ?
C23 C22 C6 120.61(18) . . ?
C27 C22 Tm1 80.53(12) . . ?
C27 C22 C6 119.73(19) . . ?
C27 C22 C23 119.66(18) . . ?
C22 C23 Tm1 78.78(12) . . ?
C22 C23 C28 121.34(18) . . ?
C24 C23 Tm1 77.90(12) . . ?
C24 C23 C22 118.99(19) . . ?
C24 C23 C28 119.59(19) . . ?
C28 C23 Tm1 116.23(13) . . ?
Tm1 C24 H24 113.3 . . ?
C23 C24 Tm1 74.18(12) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 Tm1 83.68(12) . . ?
C25 C24 C23 122.2(2) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C31 120.5(2) . . ?
C26 C25 C24 117.35(19) . . ?
C26 C25 C31 122.1(2) . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.5(2) . . ?
C27 C26 H26 118.8 . . ?
C22 C27 C34 121.19(19) . . ?
C26 C27 C22 119.2(2) . . ?
C26 C27 C34 119.6(2) . . ?
C23 C28 H28 108.1 . . ?
C23 C28 C29 112.45(19) . . ?
C23 C28 C30 110.08(18) . . ?
C29 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C30 C28 C29 110.0(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 107.1 . . ?
C25 C31 C32 110.25(19) . . ?
C32 C31 H31 107.1 . . ?
C33 C31 C25 114.8(2) . . ?
C33 C31 H31 107.1 . . ?
C33 C31 C32 110.1(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 . . ?
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 106.7 . . ?
C27 C34 H34A 109.8 . . ?
C27 C34 C35 110.2(3) . . ?
C27 C34 C35A 110.7(4) . . ?
C35 C34 H34 106.7 . . ?
C36 C34 C27 114.9(3) . . ?
C36 C34 H34 106.7 . . ?
C36 C34 C35 111.0(4) . . ?
C35A C34 H34A 109.8 . . ?
C36A C34 C27 107.5(3) . . ?
C36A C34 H34A 109.8 . . ?
C36A C34 C35A 109.3(6) . . ?
C38 C37 S2 119.86(16) . . ?
C42 C37 S2 121.33(16) . . ?
C42 C37 C38 118.82(19) . . ?
C37 C38 C43 119.79(18) . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 C43 120.64(19) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(2) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(2) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C58 119.76(18) . . ?
C41 C42 C37 120.1(2) . . ?
C41 C42 C58 120.09(19) . . ?
C44 C43 C38 120.6(2) . . ?
C44 C43 C48 120.1(2) . . ?
C48 C43 C38 119.2(2) . . ?
C43 C44 C49 121.0(2) . . ?
C45 C44 C43 118.6(2) . . ?
C45 C44 C49 120.4(2) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 C44 122.1(2) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C52 121.7(2) . . ?
C47 C46 C45 118.1(2) . . ?
C47 C46 C52 120.2(2) . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.2(2) . . ?
C48 C47 H47 118.9 . . ?
C43 C48 C55 121.0(2) . . ?
C47 C48 C43 118.8(2) . . ?
C47 C48 C55 120.2(2) . . ?
C44 C49 H49 107.6 . . ?
C44 C49 C50 111.9(2) . . ?
C44 C49 C51 110.9(2) . . ?
C50 C49 H49 107.6 . . ?
C50 C49 C51 111.1(2) . . ?
C51 C49 H49 107.6 . . ?
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 106.8 . . ?
C53 C52 C46 112.8(2) . . ?
C53 C52 H52 106.8 . . ?
C54 C52 C46 111.3(2) . . ?
C54 C52 H52 106.8 . . ?
C54 C52 C53 112.0(3) . . ?
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 107.1 . . ?
C56 C55 C48 110.8(2) . . ?
C56 C55 H55 107.1 . . ?
C56 C55 C57 110.3(2) . . ?
C57 C55 C48 114.1(2) . . ?
C57 C55 H55 107.1 . . ?
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 . . ?
C42 C58 Tm1 117.86(13) . . ?
C59 C58 Tm1 74.37(12) . . ?
C59 C58 C42 120.20(19) . . ?
C59 C58 C63 119.5(2) . . ?
C63 C58 Tm1 79.05(12) . . ?
C63 C58 C42 120.3(2) . . ?
C58 C59 Tm1 77.61(12) . . ?
C58 C59 C64 121.27(19) . . ?
C60 C59 Tm1 78.48(13) . . ?
C60 C59 C58 119.3(2) . . ?
C60 C59 C64 119.3(2) . . ?
C64 C59 Tm1 118.27(14) . . ?
Tm1 C60 H60 114.6 . . ?
C59 C60 Tm1 73.78(13) . . ?
C59 C60 H60 118.9 . . ?
C59 C60 C61 122.2(2) . . ?
C61 C60 Tm1 82.89(13) . . ?
C61 C60 H60 118.9 . . ?
C60 C61 C67 120.5(2) . . ?
C62 C61 C60 116.9(2) . . ?
C62 C61 C67 122.6(2) . . ?
C61 C62 H62 118.5 . . ?
C61 C62 C63 123.0(2) . . ?
C63 C62 H62 118.5 . . ?
C58 C63 C70 121.1(2) . . ?
C62 C63 C58 119.0(2) . . ?
C62 C63 C70 119.8(2) . . ?
C59 C64 H64 107.6 . . ?
C59 C64 C65 109.29(19) . . ?
C65 C64 H64 107.6 . . ?
C66 C64 C59 113.3(2) . . ?
C66 C64 H64 107.6 . . ?
C66 C64 C65 111.2(2) . . ?
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 106.9 . . ?
C68 C67 C61 114.3(3) . . ?
C68 C67 H67 106.9 . . ?
C68 C67 C69 109.8(3) . . ?
C69 C67 C61 111.7(2) . . ?
C69 C67 H67 106.9 . . ?
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 105.6 . . ?
C63 C70 H70A 109.8 . . ?
C63 C70 C72A 110.3(3) . . ?
C71 C70 C63 115.1(3) . . ?
C71 C70 H70 105.6 . . ?
C71 C70 C72 114.9(4) . . ?
C72 C70 C63 109.0(3) . . ?
C72 C70 H70 105.6 . . ?
C71A C70 C63 110.9(3) . . ?
C71A C70 H70A 109.8 . . ?
C71A C70 C72A 106.1(4) . . ?
C72A C70 H70A 109.8 . . ?
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 . . ?
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 . . ?
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 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34 C36A H36D 109.5 . . ?
C34 C36A H36E 109.5 . . ?
C34 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C70 C71A H71D 109.5 . . ?
C70 C71A H71E 109.5 . . ?
C70 C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C70 C72A H72D 109.5 . . ?
C70 C72A H72E 109.5 . . ?
C70 C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 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
Tm1 S1 C1 C2 179.85(15) . . . . ?
Tm1 S1 C1 C6 0.8(2) . . . . ?
Tm1 S2 C37 C38 178.51(15) . . . . ?
Tm1 S2 C37 C42 -1.3(2) . . . . ?
Tm1 C22 C23 C24 -69.26(17) . . . . ?
Tm1 C22 C23 C28 114.00(18) . . . . ?
Tm1 C22 C27 C26 66.47(18) . . . . ?
Tm1 C22 C27 C34 -114.83(19) . . . . ?
Tm1 C23 C24 C25 -71.72(19) . . . . ?
Tm1 C23 C28 C29 -39.5(2) . . . . ?
Tm1 C23 C28 C30 -162.58(18) . . . . ?
Tm1 C24 C25 C26 -63.18(18) . . . . ?
Tm1 C24 C25 C31 119.20(18) . . . . ?
Tm1 C58 C59 C60 -69.04(18) . . . . ?
Tm1 C58 C59 C64 115.7(2) . . . . ?
Tm1 C58 C63 C62 67.52(18) . . . . ?
Tm1 C58 C63 C70 -115.1(2) . . . . ?
Tm1 C59 C60 C61 -70.4(2) . . . . ?
Tm1 C59 C64 C65 -167.68(17) . . . . ?
Tm1 C59 C64 C66 -43.1(3) . . . . ?
Tm1 C60 C61 C62 -61.54(19) . . . . ?
Tm1 C60 C61 C67 119.89(19) . . . . ?
S1 C1 C2 C3 176.24(18) . . . . ?
S1 C1 C2 C7 -6.0(3) . . . . ?
S1 C1 C6 C5 -177.48(18) . . . . ?
S1 C1 C6 C22 2.5(3) . . . . ?
S2 C37 C38 C39 177.61(18) . . . . ?
S2 C37 C38 C43 -4.4(3) . . . . ?
S2 C37 C42 C41 -177.57(18) . . . . ?
S2 C37 C42 C58 3.3(3) . . . . ?
C1 C2 C3 C4 2.4(4) . . . . ?
C1 C2 C7 C8 89.2(3) . . . . ?
C1 C2 C7 C12 -89.5(3) . . . . ?
C1 C6 C22 Tm1 -4.5(3) . . . . ?
C1 C6 C22 C23 81.5(3) . . . . ?
C1 C6 C22 C27 -99.1(2) . . . . ?
C2 C1 C6 C5 3.5(3) . . . . ?
C2 C1 C6 C22 -176.5(2) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C2 C7 C8 C9 -176.4(2) . . . . ?
C2 C7 C8 C13 3.8(3) . . . . ?
C2 C7 C12 C11 175.7(2) . . . . ?
C2 C7 C12 C19 -3.3(3) . . . . ?
C3 C2 C7 C8 -93.0(3) . . . . ?
C3 C2 C7 C12 88.3(3) . . . . ?
C3 C4 C5 C6 -2.4(4) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C22 -180.0(2) . . . . ?
C5 C6 C22 Tm1 175.57(17) . . . . ?
C5 C6 C22 C23 -98.5(3) . . . . ?
C5 C6 C22 C27 80.9(3) . . . . ?
C6 C1 C2 C3 -4.7(3) . . . . ?
C6 C1 C2 C7 173.1(2) . . . . ?
C6 C22 C23 Tm1 -112.21(17) . . . . ?
C6 C22 C23 C24 178.53(18) . . . . ?
C6 C22 C23 C28 1.8(3) . . . . ?
C6 C22 C27 C26 -177.46(18) . . . . ?
C6 C22 C27 C34 1.2(3) . . . . ?
C7 C2 C3 C4 -175.3(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C7 C8 C13 C14 -115.8(3) . . . . ?
C7 C8 C13 C15 120.2(2) . . . . ?
C7 C12 C19 C20 -133.8(4) . . . . ?
C7 C12 C19 C21 103.6(4) . . . . ?
C7 C12 C19 C20A -97.9(5) . . . . ?
C7 C12 C19 C21A 131.4(4) . . . . ?
C8 C7 C12 C11 -3.0(3) . . . . ?
C8 C7 C12 C19 178.0(2) . . . . ?
C8 C9 C10 C11 -2.3(3) . . . . ?
C8 C9 C10 C16 178.2(2) . . . . ?
C9 C8 C13 C14 64.4(3) . . . . ?
C9 C8 C13 C15 -59.6(3) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C9 C10 C16 C17 67.2(3) . . . . ?
C9 C10 C16 C18 -55.9(3) . . . . ?
C10 C11 C12 C7 1.1(4) . . . . ?
C10 C11 C12 C19 -179.8(2) . . . . ?
C11 C10 C16 C17 -112.3(3) . . . . ?
C11 C10 C16 C18 124.6(3) . . . . ?
C11 C12 C19 C20 47.2(5) . . . . ?
C11 C12 C19 C21 -75.5(4) . . . . ?
C11 C12 C19 C20A 83.0(5) . . . . ?
C11 C12 C19 C21A -47.6(4) . . . . ?
C12 C7 C8 C9 2.3(3) . . . . ?
C12 C7 C8 C13 -177.5(2) . . . . ?
C13 C8 C9 C10 -179.8(2) . . . . ?
C16 C10 C11 C12 -178.9(2) . . . . ?
C22 C23 C24 Tm1 69.75(17) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
C22 C23 C28 C29 -132.2(2) . . . . ?
C22 C23 C28 C30 104.8(2) . . . . ?
C22 C27 C34 C35 -98.8(4) . . . . ?
C22 C27 C34 C36 134.9(3) . . . . ?
C22 C27 C34 C35A -146.8(6) . . . . ?
C22 C27 C34 C36A 93.8(4) . . . . ?
C23 C22 C27 C26 2.0(3) . . . . ?
C23 C22 C27 C34 -179.3(2) . . . . ?
C23 C24 C25 C26 3.6(3) . . . . ?
C23 C24 C25 C31 -173.99(19) . . . . ?
C24 C23 C28 C29 51.1(3) . . . . ?
C24 C23 C28 C30 -71.9(3) . . . . ?
C24 C25 C26 C27 -2.5(3) . . . . ?
C24 C25 C31 C32 50.6(3) . . . . ?
C24 C25 C31 C33 175.7(2) . . . . ?
C25 C26 C27 C22 -0.2(3) . . . . ?
C25 C26 C27 C34 -179.0(2) . . . . ?
C26 C25 C31 C32 -126.9(3) . . . . ?
C26 C25 C31 C33 -1.8(3) . . . . ?
C26 C27 C34 C35 79.9(4) . . . . ?
C26 C27 C34 C36 -46.4(4) . . . . ?
C26 C27 C34 C35A 31.9(7) . . . . ?
C26 C27 C34 C36A -87.5(4) . . . . ?
C27 C22 C23 Tm1 68.37(17) . . . . ?
C27 C22 C23 C24 -0.9(3) . . . . ?
C27 C22 C23 C28 -177.63(19) . . . . ?
C28 C23 C24 Tm1 -113.46(18) . . . . ?
C28 C23 C24 C25 174.82(19) . . . . ?
C31 C25 C26 C27 175.1(2) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C37 C38 C43 C44 82.8(3) . . . . ?
C37 C38 C43 C48 -94.4(3) . . . . ?
C37 C42 C58 Tm1 -3.6(3) . . . . ?
C37 C42 C58 C59 83.8(3) . . . . ?
C37 C42 C58 C63 -97.1(3) . . . . ?
C38 C37 C42 C41 2.6(3) . . . . ?
C38 C37 C42 C58 -176.5(2) . . . . ?
C38 C39 C40 C41 0.9(4) . . . . ?
C38 C43 C44 C45 -175.0(2) . . . . ?
C38 C43 C44 C49 4.7(3) . . . . ?
C38 C43 C48 C47 174.50(19) . . . . ?
C38 C43 C48 C55 -2.7(3) . . . . ?
C39 C38 C43 C44 -99.3(3) . . . . ?
C39 C38 C43 C48 83.5(3) . . . . ?
C39 C40 C41 C42 -0.9(4) . . . . ?
C40 C41 C42 C37 -0.9(4) . . . . ?
C40 C41 C42 C58 178.2(2) . . . . ?
C41 C42 C58 Tm1 177.29(17) . . . . ?
C41 C42 C58 C59 -95.3(3) . . . . ?
C41 C42 C58 C63 83.8(3) . . . . ?
C42 C37 C38 C39 -2.6(3) . . . . ?
C42 C37 C38 C43 175.4(2) . . . . ?
C42 C58 C59 Tm1 -113.50(18) . . . . ?
C42 C58 C59 C60 177.47(19) . . . . ?
C42 C58 C59 C64 2.2(3) . . . . ?
C42 C58 C63 C62 -176.49(19) . . . . ?
C42 C58 C63 C70 0.9(3) . . . . ?
C43 C38 C39 C40 -177.1(2) . . . . ?
C43 C44 C45 C46 0.4(3) . . . . ?
C43 C44 C49 C50 -129.5(2) . . . . ?
C43 C44 C49 C51 105.9(3) . . . . ?
C43 C48 C55 C56 96.8(3) . . . . ?
C43 C48 C55 C57 -137.9(3) . . . . ?
C44 C43 C48 C47 -2.7(3) . . . . ?
C44 C43 C48 C55 -179.9(2) . . . . ?
C44 C45 C46 C47 -2.4(3) . . . . ?
C44 C45 C46 C52 177.9(2) . . . . ?
C45 C44 C49 C50 50.2(3) . . . . ?
C45 C44 C49 C51 -74.4(3) . . . . ?
C45 C46 C47 C48 1.9(3) . . . . ?
C45 C46 C52 C53 -49.7(4) . . . . ?
C45 C46 C52 C54 77.2(3) . . . . ?
C46 C47 C48 C43 0.6(3) . . . . ?
C46 C47 C48 C55 177.9(2) . . . . ?
C47 C46 C52 C53 130.7(3) . . . . ?
C47 C46 C52 C54 -102.5(3) . . . . ?
C47 C48 C55 C56 -80.4(3) . . . . ?
C47 C48 C55 C57 44.9(3) . . . . ?
C48 C43 C44 C45 2.2(3) . . . . ?
C48 C43 C44 C49 -178.1(2) . . . . ?
C49 C44 C45 C46 -179.3(2) . . . . ?
C52 C46 C47 C48 -178.4(2) . . . . ?
C58 C59 C60 Tm1 68.56(18) . . . . ?
C58 C59 C60 C61 -1.8(3) . . . . ?
C58 C59 C64 C65 99.9(3) . . . . ?
C58 C59 C64 C66 -135.4(2) . . . . ?
C58 C63 C70 C71 127.1(4) . . . . ?
C58 C63 C70 C72 -102.2(3) . . . . ?
C58 C63 C70 C71A 93.9(4) . . . . ?
C58 C63 C70 C72A -148.8(4) . . . . ?
C59 C58 C63 C62 2.6(3) . . . . ?
C59 C58 C63 C70 -179.9(2) . . . . ?
C59 C60 C61 C62 4.2(3) . . . . ?
C59 C60 C61 C67 -174.4(2) . . . . ?
C60 C59 C64 C65 -75.3(3) . . . . ?
C60 C59 C64 C66 49.3(3) . . . . ?
C60 C61 C62 C63 -3.2(3) . . . . ?
C60 C61 C67 C68 168.7(2) . . . . ?
C60 C61 C67 C69 43.2(3) . . . . ?
C61 C62 C63 C58 -0.2(3) . . . . ?
C61 C62 C63 C70 -177.6(2) . . . . ?
C62 C61 C67 C68 -9.8(3) . . . . ?
C62 C61 C67 C69 -135.3(3) . . . . ?
C62 C63 C70 C71 -55.5(4) . . . . ?
C62 C63 C70 C72 75.2(4) . . . . ?
C62 C63 C70 C71A -88.7(4) . . . . ?
C62 C63 C70 C72A 28.6(4) . . . . ?
C63 C58 C59 Tm1 67.37(18) . . . . ?
C63 C58 C59 C60 -1.7(3) . . . . ?
C63 C58 C59 C64 -176.9(2) . . . . ?
C64 C59 C60 Tm1 -116.10(19) . . . . ?
C64 C59 C60 C61 173.5(2) . . . . ?
C67 C61 C62 C63 175.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane, 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_crs281
_database_code_depnum_ccdc_archive 'CCDC 2296620'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2023-12-03 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)

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

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

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H98 I Nd S2'
_chemical_formula_sum            'C72 H98 I Nd S2'
_chemical_formula_weight         1298.76
_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                   13.3492(8)
_cell_length_b                   14.1047(8)
_cell_length_c                   18.6556(11)
_cell_angle_alpha                102.4330(10)
_cell_angle_beta                 94.7210(10)
_cell_angle_gamma                99.2870(10)
_cell_volume                     3360.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0493 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.9396.
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    1.284
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 0.00 0.0630
-1.00 2.00 -1.00 0.1040
0.00 -1.00 -2.00 0.0600
-1.00 -2.00 -2.00 0.0680
1.00 1.00 -2.00 0.1060
-2.00 -2.00 -1.00 0.0950
0.00 0.00 -1.00 0.0710
0.00 0.00 1.00 0.0700
-2.00 -1.00 2.00 0.1000
-2.00 -1.00 -2.00 0.0930
2.00 0.00 -1.00 0.1030
1.00 0.00 -2.00 0.0530
1.00 0.00 2.00 0.0980
-1.00 0.00 2.00 0.0960
-1.00 0.00 -1.00 0.1030
0.00 1.00 1.00 0.1130
0.00 2.00 -1.00 0.1210
0.00 1.00 -2.00 0.0820
1.00 -1.00 1.00 0.0900
0.00 -2.00 1.00 0.0390
0.00 -1.00 2.00 0.0490
-2.00 1.00 1.00 0.0940
-2.00 2.00 -1.00 0.0900
-1.00 1.00 1.00 0.0950

_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_min         1.504
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.960
_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                15869
_reflns_number_total             19753
_reflns_special_details          
;
X-ray Data Collection, Structure Solution and Refinement for (AriPr6S)2NdI.  

A green crystal of approximate dimensions 0.142 x 0.233 x 0.253 mm was mounted in a cryoloop and transferred to a Bruker SMART APEX II diffractometer system.  The APEX2 program package was used to determine the unit-cell parameters and for data collection (30 sec/frame scan time).  The raw frame data was processed using SAINT and SADABS to yield the reflection data file.  Subsequent calculations were carried out using the SHELXTL program package.  There were no systematic absences nor any diffraction symmetry other than the Friedel condition.  The centrosymmetric triclinic space group P-1  was assigned and later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares techniques.  The analytical scattering factors5 for neutral atoms were used throughout the analysis. 
Hydrogen atoms were included using a riding model.  Disordered atoms were included using multiple components, partial site-occupancy-factors, and geometric (SADI, DFIX) and displacement (SIMU) constraints.

Least-squares analysis yielded wR2 = 0.0809 and Goof = 1.023 for 872 variables refined against 19753 data (0.70 Ã?), R1 = 0.0344 for those 15869 data with I > 2.0sigma(I).
;
_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         1.412
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         19753
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.019
_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)+(0.0345P)²+2.2273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0809
_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
 C70A-C63A = C70-C63
 1.54 with sigma of 0.01
 C71A-C70A = C71-C70
 1.54 with sigma of 0.01
 C53A-C52 = C53-C52
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C59 \\sim C59A \\sim C60 \\sim C60A \\sim C61 \\sim C61A \\sim C62 \\sim C62A
\\sim C63 \\sim C63A \\sim C64 \\sim C64A \\sim C65 \\sim C65A \\sim C66 \\sim
C66A \\sim C67 \\sim C67A \\sim C68 \\sim C68A \\sim C69 \\sim C69A \\sim C70
\\sim C70A \\sim C71 \\sim C71A \\sim C72 \\sim C72A: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C16 \\sim C17 \\sim C17A \\sim C18 \\sim C18A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C52 \\sim C53 \\sim C53A \\sim C54: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4. Others
 Sof(H52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(1)
 Sof(H52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(1)
 Fixed Sof: H16(0.6) H16A(0.4) C17(0.6) H17A(0.6) H17B(0.6) H17C(0.6)
 C17A(0.4) H17D(0.4) H17E(0.4) H17F(0.4) C18(0.6) H18A(0.6) H18B(0.6) H18C(0.6)
 C18A(0.4) H18D(0.4) H18E(0.4) H18F(0.4) C59(0.75) C59A(0.25) C60(0.75)
 H60(0.75) C60A(0.25) H60A(0.25) C61(0.75) C61A(0.25) C62(0.75) H62(0.75)
 C62A(0.25) H62A(0.25) C63(0.75) C63A(0.25) C64(0.75) H64(0.75) C64A(0.25)
 H64A(0.25) C65(0.75) H65A(0.75) H65B(0.75) H65C(0.75) C65A(0.25) H65D(0.25)
 H65E(0.25) H65F(0.25) C66(0.75) H66A(0.75) H66B(0.75) H66C(0.75) C66A(0.25)
 H66D(0.25) H66E(0.25) H66F(0.25) C67(0.75) H67(0.75) C67A(0.25) H67A(0.25)
 C68(0.75) H68A(0.75) H68B(0.75) H68C(0.75) C68A(0.25) H68D(0.25) H68E(0.25)
 H68F(0.25) C69(0.75) H69A(0.75) H69B(0.75) H69C(0.75) C69A(0.25) H69D(0.25)
 H69E(0.25) H69F(0.25) C70(0.75) H70(0.75) C70A(0.25) H70A(0.25) C71(0.75)
 H71A(0.75) H71B(0.75) H71C(0.75) C71A(0.25) H71D(0.25) H71E(0.25) H71F(0.25)
 C72(0.75) H72A(0.75) H72B(0.75) H72C(0.75) C72A(0.25) H72D(0.25) H72E(0.25)
 H72F(0.25)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C16(H16A), C19(H19), C28(H28), C31(H31), C34(H34),
 C49(H49), C52(H52), C52(H52A), C55(H55), C64(H64), C64A(H64A), C67(H67),
 C67A(H67A), C70(H70), C70A(H70A)
5.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), C60A(H60A), C62(H62),
 C62A(H62A)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C17A(H17D,H17E,
 H17F), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), 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), C53A(H53D,H53E,H53F),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,H65B,
 H65C), C65A(H65D,H65E,H65F), C66(H66A,H66B,H66C), C66A(H66D,H66E,H66F),
 C68(H68A,H68B,H68C), C68A(H68D,H68E,H68F), C69(H69A,H69B,H69C), C69A(H69D,H69E,
 H69F), C71(H71A,H71B,H71C), C71A(H71D,H71E,H71F), C72(H72A,H72B,H72C),
 C72A(H72D,H72E,H72F)
;
_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 0.27575(2) 0.64391(2) 0.31405(2) 0.01299(3) Uani 1 1 d . . . . .
I1 I 0.22502(2) 0.73085(2) 0.46876(2) 0.02588(5) Uani 1 1 d . . . . .
S1 S 0.41245(4) 0.75410(4) 0.24583(3) 0.01710(11) Uani 1 1 d . . . . .
S2 S 0.17080(4) 0.45399(4) 0.25826(3) 0.01497(11) Uani 1 1 d . . . . .
C1 C 0.37006(17) 0.84174(16) 0.20148(12) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.26607(17) 0.84815(16) 0.19229(12) 0.0149(4) Uani 1 1 d . . . . .
C3 C 0.23376(18) 0.91604(17) 0.15599(13) 0.0189(5) Uani 1 1 d . . . . .
H3 H 0.163146 0.919214 0.149446 0.023 Uiso 1 1 calc R U . . .
C4 C 0.30427(19) 0.97949(18) 0.12913(14) 0.0222(5) Uani 1 1 d . . . . .
H4 H 0.282149 1.026206 0.104543 0.027 Uiso 1 1 calc R U . . .
C5 C 0.40679(18) 0.97393(18) 0.13854(14) 0.0204(5) Uani 1 1 d . . . . .
H5 H 0.454792 1.017577 0.120395 0.024 Uiso 1 1 calc R U . . .
C6 C 0.44140(17) 0.90574(16) 0.17406(13) 0.0156(4) Uani 1 1 d . . . . .
C7 C 0.19099(16) 0.77969(16) 0.22135(13) 0.0149(4) Uani 1 1 d . . . . .
C8 C 0.15375(16) 0.68265(16) 0.17863(13) 0.0148(4) Uani 1 1 d . . . . .
C9 C 0.08290(16) 0.61987(17) 0.20604(13) 0.0166(4) Uani 1 1 d . . . . .
H9 H 0.059775 0.553995 0.178117 0.020 Uiso 1 1 calc R U . . .
C10 C 0.04459(17) 0.65031(17) 0.27320(14) 0.0182(5) Uani 1 1 d . . . . .
C11 C 0.08086(18) 0.74683(18) 0.31302(14) 0.0193(5) Uani 1 1 d . . . . .
H11 H 0.055470 0.768939 0.358601 0.023 Uiso 1 1 calc R U . . .
C12 C 0.15326(17) 0.81310(17) 0.28900(13) 0.0167(4) Uani 1 1 d . . . . .
C13 C 0.17989(19) 0.65104(17) 0.10019(13) 0.0191(5) Uani 1 1 d . . . . .
H13 H 0.245325 0.693901 0.095604 0.023 Uiso 1 1 calc R U . . .
C14 C 0.1924(2) 0.5435(2) 0.07785(15) 0.0298(6) Uani 1 1 d . . . . .
H14A H 0.243238 0.530554 0.113806 0.045 Uiso 1 1 calc R U . . .
H14B H 0.215410 0.530504 0.028701 0.045 Uiso 1 1 calc R U . . .
H14C H 0.126748 0.500200 0.076694 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0945(2) 0.6696(2) 0.04748(15) 0.0332(6) Uani 1 1 d . . . . .
H15A H 0.029541 0.628580 0.051599 0.050 Uiso 1 1 calc R U . . .
H15B H 0.110792 0.652662 -0.003448 0.050 Uiso 1 1 calc R U . . .
H15C H 0.088595 0.739431 0.060659 0.050 Uiso 1 1 calc R U . . .
C16 C -0.03828(19) 0.58086(19) 0.29786(16) 0.0254(5) Uani 1 1 d . U . . .
H16 H -0.013214 0.517341 0.295767 0.030 Uiso 0.6 1 calc R U P A 1
H16A H -0.002856 0.541169 0.326707 0.030 Uiso 0.4 1 calc R U P B 2
C17 C -0.0646(5) 0.6154(5) 0.3757(4) 0.0442(15) Uani 0.6 1 d . U P C 1
H17A H -0.003358 0.625415 0.411262 0.066 Uiso 0.6 1 calc R U P C 1
H17B H -0.117752 0.565446 0.386235 0.066 Uiso 0.6 1 calc R U P C 1
H17C H -0.089582 0.677805 0.379981 0.066 Uiso 0.6 1 calc R U P C 1
C17A C -0.0992(8) 0.6392(8) 0.3496(6) 0.050(2) Uani 0.4 1 d . U P C 2
H17D H -0.153845 0.593903 0.363561 0.074 Uiso 0.4 1 calc R U P C 2
H17E H -0.129321 0.684440 0.324836 0.074 Uiso 0.4 1 calc R U P C 2
H17F H -0.054142 0.677310 0.394079 0.074 Uiso 0.4 1 calc R U P C 2
C18 C -0.1370(5) 0.5574(5) 0.2421(4) 0.0527(16) Uani 0.6 1 d . U P C 1
H18A H -0.186132 0.505085 0.253902 0.079 Uiso 0.6 1 calc R U P C 1
H18B H -0.119990 0.535322 0.191845 0.079 Uiso 0.6 1 calc R U P C 1
H18C H -0.167009 0.616922 0.245500 0.079 Uiso 0.6 1 calc R U P C 1
C18A C -0.1039(7) 0.5096(7) 0.2339(6) 0.0410(19) Uani 0.4 1 d . U P C 2
H18D H -0.160868 0.471987 0.251880 0.061 Uiso 0.4 1 calc R U P C 2
H18E H -0.063127 0.464199 0.208205 0.061 Uiso 0.4 1 calc R U P C 2
H18F H -0.130807 0.545923 0.199732 0.061 Uiso 0.4 1 calc R U P C 2
C19 C 0.18434(19) 0.92069(18) 0.33162(14) 0.0219(5) Uani 1 1 d . . . . .
H19 H 0.183902 0.961692 0.294066 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2929(2) 0.94500(19) 0.37234(15) 0.0250(5) Uani 1 1 d . . . . .
H20A H 0.295619 0.910557 0.412619 0.037 Uiso 1 1 calc R U . . .
H20B H 0.312034 1.016409 0.392730 0.037 Uiso 1 1 calc R U . . .
H20C H 0.340701 0.923590 0.337731 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1099(2) 0.9545(2) 0.38516(16) 0.0314(6) Uani 1 1 d . . . . .
H21A H 0.113823 0.921838 0.426408 0.047 Uiso 1 1 calc R U . . .
H21B H 0.040169 0.937080 0.359316 0.047 Uiso 1 1 calc R U . . .
H21C H 0.127816 1.026216 0.404183 0.047 Uiso 1 1 calc R U . . .
C22 C 0.55316(17) 0.90088(16) 0.18107(13) 0.0156(4) Uani 1 1 d . . . . .
C23 C 0.61776(18) 0.95309(17) 0.24560(13) 0.0190(5) Uani 1 1 d . . . . .
C24 C 0.72014(18) 0.94342(18) 0.25082(14) 0.0215(5) Uani 1 1 d . . . . .
H24 H 0.764055 0.978525 0.294327 0.026 Uiso 1 1 calc R U . . .
C25 C 0.76053(18) 0.88486(18) 0.19534(13) 0.0192(5) Uani 1 1 d . . . . .
C26 C 0.69580(18) 0.83587(18) 0.13143(13) 0.0190(5) Uani 1 1 d . . . . .
H26 H 0.722421 0.796131 0.092371 0.023 Uiso 1 1 calc R U . . .
C27 C 0.59237(17) 0.84342(17) 0.12297(13) 0.0166(4) Uani 1 1 d . . . . .
C28 C 0.57788(19) 1.01941(19) 0.30780(14) 0.0255(6) Uani 1 1 d . . . . .
H28 H 0.504181 0.991273 0.307912 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6340(3) 1.0249(2) 0.38410(16) 0.0409(8) Uani 1 1 d . . . . .
H29A H 0.703175 1.063438 0.388860 0.061 Uiso 1 1 calc R U . . .
H29B H 0.638082 0.957963 0.389535 0.061 Uiso 1 1 calc R U . . .
H29C H 0.596579 1.056649 0.422651 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5841(3) 1.1234(2) 0.29611(18) 0.0400(7) Uani 1 1 d . . . . .
H30A H 0.559113 1.164524 0.337672 0.060 Uiso 1 1 calc R U . . .
H30B H 0.541915 1.121279 0.250040 0.060 Uiso 1 1 calc R U . . .
H30C H 0.655293 1.151490 0.293062 0.060 Uiso 1 1 calc R U . . .
C31 C 0.87304(18) 0.8775(2) 0.20599(14) 0.0246(5) Uani 1 1 d . . . . .
H31 H 0.890574 0.876003 0.258834 0.030 Uiso 1 1 calc R U . . .
C32 C 0.8991(2) 0.7851(2) 0.15833(19) 0.0380(7) Uani 1 1 d . . . . .
H32A H 0.891489 0.788599 0.106308 0.057 Uiso 1 1 calc R U . . .
H32B H 0.852871 0.726804 0.164553 0.057 Uiso 1 1 calc R U . . .
H32C H 0.969891 0.780351 0.173381 0.057 Uiso 1 1 calc R U . . .
C33 C 0.9391(2) 0.9690(2) 0.19255(19) 0.0357(7) Uani 1 1 d . . . . .
H33A H 1.011434 0.965512 0.202810 0.053 Uiso 1 1 calc R U . . .
H33B H 0.924234 1.028049 0.225265 0.053 Uiso 1 1 calc R U . . .
H33C H 0.924176 0.972290 0.140922 0.053 Uiso 1 1 calc R U . . .
C34 C 0.52661(18) 0.78814(18) 0.05150(13) 0.0197(5) Uani 1 1 d . . . . .
H34 H 0.456164 0.802869 0.055244 0.024 Uiso 1 1 calc R U . . .
C35 C 0.5185(3) 0.6774(2) 0.03976(16) 0.0363(7) Uani 1 1 d . . . . .
H35A H 0.472881 0.644263 -0.005666 0.055 Uiso 1 1 calc R U . . .
H35B H 0.490970 0.655866 0.081902 0.055 Uiso 1 1 calc R U . . .
H35C H 0.586484 0.660480 0.035431 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5654(2) 0.8243(2) -0.01436(14) 0.0306(6) Uani 1 1 d . . . . .
H36A H 0.635264 0.812474 -0.018737 0.046 Uiso 1 1 calc R U . . .
H36B H 0.565118 0.895156 -0.006991 0.046 Uiso 1 1 calc R U . . .
H36C H 0.520824 0.788440 -0.059664 0.046 Uiso 1 1 calc R U . . .
C37 C 0.22076(16) 0.35461(16) 0.28180(12) 0.0133(4) Uani 1 1 d . . . . .
C38 C 0.31728(17) 0.37044(16) 0.32306(12) 0.0147(4) Uani 1 1 d . . . . .
C39 C 0.35691(19) 0.29093(17) 0.33914(13) 0.0198(5) Uani 1 1 d . . . . .
H39 H 0.422336 0.302240 0.366971 0.024 Uiso 1 1 calc R U . . .
C40 C 0.30197(19) 0.19548(18) 0.31501(14) 0.0228(5) Uani 1 1 d . . . . .
H40 H 0.329850 0.141289 0.325260 0.027 Uiso 1 1 calc R U . . .
C41 C 0.20566(19) 0.18012(17) 0.27565(14) 0.0210(5) Uani 1 1 d . . . . .
H41 H 0.167460 0.114799 0.259764 0.025 Uiso 1 1 calc R U . . .
C42 C 0.16352(17) 0.25807(16) 0.25881(13) 0.0154(4) Uani 1 1 d . . . . .
C43 C 0.37806(16) 0.47260(16) 0.34740(12) 0.0142(4) Uani 1 1 d . . . . .
C44 C 0.37993(17) 0.52818(16) 0.42044(12) 0.0146(4) Uani 1 1 d . . . . .
C45 C 0.43862(17) 0.62359(17) 0.44047(13) 0.0164(4) Uani 1 1 d . . . . .
H45 H 0.438295 0.662433 0.488822 0.020 Uiso 1 1 calc R U . . .
C46 C 0.49758(17) 0.66385(17) 0.39217(13) 0.0161(4) Uani 1 1 d . . . . .
C47 C 0.49595(17) 0.60578(17) 0.32070(13) 0.0162(4) Uani 1 1 d . . . . .
H47 H 0.535722 0.632051 0.287130 0.019 Uiso 1 1 calc R U . . .
C48 C 0.43801(17) 0.51100(17) 0.29737(12) 0.0150(4) Uani 1 1 d . . . . .
C49 C 0.32864(18) 0.48086(17) 0.47753(13) 0.0186(5) Uani 1 1 d . . . . .
H49 H 0.350799 0.415611 0.472936 0.022 Uiso 1 1 calc R U . . .
C50 C 0.3634(2) 0.53744(19) 0.55719(13) 0.0233(5) Uani 1 1 d . . . . .
H50A H 0.438087 0.547983 0.566661 0.035 Uiso 1 1 calc R U . . .
H50B H 0.333179 0.499322 0.590775 0.035 Uiso 1 1 calc R U . . .
H50C H 0.341143 0.601433 0.565436 0.035 Uiso 1 1 calc R U . . .
C51 C 0.21120(19) 0.4579(2) 0.46492(14) 0.0248(5) Uani 1 1 d . . . . .
H51A H 0.184626 0.518491 0.482705 0.037 Uiso 1 1 calc R U . . .
H51B H 0.185830 0.408493 0.492010 0.037 Uiso 1 1 calc R U . . .
H51C H 0.188239 0.432233 0.411994 0.037 Uiso 1 1 calc R U . . .
C52 C 0.56773(18) 0.76413(18) 0.41567(14) 0.0215(5) Uani 1 1 d D U . . .
H52 H 0.567834 0.796623 0.373026 0.026 Uiso 0.60(4) 1 calc R U P D 1
H52A H 0.556150 0.796221 0.373614 0.026 Uiso 0.40(4) 1 calc R U P D 2
C53 C 0.6779(5) 0.7558(9) 0.4404(10) 0.033(2) Uani 0.60(4) 1 d D U P D 1
H53A H 0.722366 0.820570 0.448275 0.050 Uiso 0.60(4) 1 calc R U P D 1
H53B H 0.701536 0.708227 0.402087 0.050 Uiso 0.60(4) 1 calc R U P D 1
H53C H 0.680117 0.733455 0.486626 0.050 Uiso 0.60(4) 1 calc R U P D 1
C53A C 0.6781(8) 0.7447(13) 0.4138(14) 0.038(3) Uani 0.40(4) 1 d D U P D 2
H53D H 0.726349 0.807726 0.428548 0.057 Uiso 0.40(4) 1 calc R U P D 2
H53E H 0.686661 0.710972 0.363571 0.057 Uiso 0.40(4) 1 calc R U P D 2
H53F H 0.691499 0.703180 0.448066 0.057 Uiso 0.40(4) 1 calc R U P D 2
C54 C 0.5372(3) 0.8324(2) 0.48163(17) 0.0450(9) Uani 1 1 d . U . . .
H54A H 0.548374 0.806716 0.525864 0.067 Uiso 1 1 calc R U . . .
H54B H 0.464783 0.836061 0.472234 0.067 Uiso 1 1 calc R U . . .
H54C H 0.578806 0.898527 0.489364 0.067 Uiso 1 1 calc R U . . .
C55 C 0.44714(19) 0.44630(18) 0.22258(13) 0.0193(5) Uani 1 1 d . . . . .
H55 H 0.381454 0.398029 0.206001 0.023 Uiso 1 1 calc R U . . .
C56 C 0.5328(2) 0.3876(2) 0.23129(16) 0.0338(7) Uani 1 1 d . . . . .
H56A H 0.597605 0.433512 0.249960 0.051 Uiso 1 1 calc R U . . .
H56B H 0.538933 0.345687 0.183199 0.051 Uiso 1 1 calc R U . . .
H56C H 0.516740 0.346194 0.266271 0.051 Uiso 1 1 calc R U . . .
C57 C 0.4664(2) 0.5032(2) 0.16275(14) 0.0289(6) Uani 1 1 d . . . . .
H57A H 0.417371 0.547885 0.162357 0.043 Uiso 1 1 calc R U . . .
H57B H 0.457991 0.456558 0.114470 0.043 Uiso 1 1 calc R U . . .
H57C H 0.536114 0.541578 0.172932 0.043 Uiso 1 1 calc R U . . .
C58 C 0.05947(17) 0.23751(16) 0.21607(14) 0.0188(5) Uani 1 1 d . . . . .
C59 C 0.0508(4) 0.2033(4) 0.1352(2) 0.0141(8) Uani 0.75 1 d . U P E 1
C59A C 0.0389(13) 0.2142(14) 0.1513(9) 0.0143(14) Uani 0.25 1 d . U P E 2
C60 C -0.0460(3) 0.1869(3) 0.0951(2) 0.0162(6) Uani 0.75 1 d . U P E 1
H60 H -0.052308 0.165872 0.042718 0.019 Uiso 0.75 1 calc R U P E 1
C60A C -0.0656(9) 0.2007(9) 0.1189(6) 0.0160(12) Uani 0.25 1 d . U P E 2
H60A H -0.081751 0.182826 0.066621 0.019 Uiso 0.25 1 calc R U P E 2
C61 C -0.1329(3) 0.2002(2) 0.1286(2) 0.0173(6) Uani 0.75 1 d . U P E 1
C61A C -0.1420(8) 0.2135(8) 0.1628(8) 0.0180(12) Uani 0.25 1 d . U P E 2
C62 C -0.1234(3) 0.2294(3) 0.2048(2) 0.0191(7) Uani 0.75 1 d . U P E 1
H62 H -0.182841 0.237319 0.228527 0.023 Uiso 0.75 1 calc R U P E 1
C62A C -0.1181(9) 0.2369(9) 0.2371(7) 0.0186(13) Uani 0.25 1 d . U P E 2
H62A H -0.172524 0.243321 0.266585 0.022 Uiso 0.25 1 calc R U P E 2
C63 C -0.0274(4) 0.2477(4) 0.24839(19) 0.0186(7) Uani 0.75 1 d D U P E 1
C63A C -0.0227(12) 0.2517(12) 0.2725(6) 0.0175(14) Uani 0.25 1 d D U P E 2
C64 C 0.1438(3) 0.1933(4) 0.0947(3) 0.0148(8) Uani 0.75 1 d . U P E 1
H64 H 0.200552 0.187690 0.131143 0.018 Uiso 0.75 1 calc R U P E 1
C64A C 0.1191(11) 0.1994(14) 0.1022(10) 0.0153(16) Uani 0.25 1 d . U P E 2
H64A H 0.181949 0.195722 0.133873 0.018 Uiso 0.25 1 calc R U P E 2
C65 C 0.1257(3) 0.1004(5) 0.0320(3) 0.0210(10) Uani 0.75 1 d . U P E 1
H65A H 0.104108 0.042257 0.051635 0.031 Uiso 0.75 1 calc R U P E 1
H65B H 0.189198 0.094435 0.009887 0.031 Uiso 0.75 1 calc R U P E 1
H65C H 0.072270 0.104880 -0.005766 0.031 Uiso 0.75 1 calc R U P E 1
C65A C 0.0954(11) 0.1039(16) 0.0391(11) 0.023(3) Uani 0.25 1 d . U P E 2
H65D H 0.075985 0.046497 0.060052 0.034 Uiso 0.25 1 calc R U P E 2
H65E H 0.156217 0.096742 0.013880 0.034 Uiso 0.25 1 calc R U P E 2
H65F H 0.038924 0.108277 0.003614 0.034 Uiso 0.25 1 calc R U P E 2
C66 C 0.1776(4) 0.2859(6) 0.0675(5) 0.0235(11) Uani 0.75 1 d . U P E 1
H66A H 0.122180 0.295219 0.033293 0.035 Uiso 0.75 1 calc R U P E 1
H66B H 0.238139 0.279150 0.041818 0.035 Uiso 0.75 1 calc R U P E 1
H66C H 0.194201 0.343096 0.109668 0.035 Uiso 0.75 1 calc R U P E 1
C66A C 0.1475(12) 0.2874(19) 0.0652(14) 0.022(3) Uani 0.25 1 d . U P E 2
H66D H 0.086837 0.295154 0.035239 0.032 Uiso 0.25 1 calc R U P E 2
H66E H 0.201042 0.274272 0.033472 0.032 Uiso 0.25 1 calc R U P E 2
H66F H 0.172451 0.348077 0.103507 0.032 Uiso 0.25 1 calc R U P E 2
C67 C -0.2355(2) 0.1855(2) 0.0825(2) 0.0216(6) Uani 0.75 1 d . U P E 1
H67 H -0.221754 0.167780 0.029792 0.026 Uiso 0.75 1 calc R U P E 1
C67A C -0.2532(8) 0.2005(8) 0.1285(6) 0.0240(13) Uani 0.25 1 d . U P E 2
H67A H -0.287089 0.199920 0.174330 0.029 Uiso 0.25 1 calc R U P E 2
C68 C -0.3082(7) 0.0978(7) 0.0936(6) 0.0307(16) Uani 0.75 1 d . U P E 1
H68A H -0.324009 0.110688 0.144839 0.046 Uiso 0.75 1 calc R U P E 1
H68B H -0.276493 0.039108 0.083465 0.046 Uiso 0.75 1 calc R U P E 1
H68C H -0.371428 0.086745 0.059901 0.046 Uiso 0.75 1 calc R U P E 1
C68A C -0.294(2) 0.083(2) 0.085(2) 0.031(3) Uani 0.25 1 d . U P E 2
H68D H -0.254504 0.065872 0.043765 0.046 Uiso 0.25 1 calc R U P E 2
H68E H -0.366695 0.073517 0.065961 0.046 Uiso 0.25 1 calc R U P E 2
H68F H -0.285735 0.040820 0.119532 0.046 Uiso 0.25 1 calc R U P E 2
C69 C -0.2769(7) 0.2761(7) 0.0903(4) 0.0407(17) Uani 0.75 1 d . U P E 1
H69A H -0.342575 0.262925 0.058993 0.061 Uiso 0.75 1 calc R U P E 1
H69B H -0.229006 0.326389 0.075265 0.061 Uiso 0.75 1 calc R U P E 1
H69C H -0.287170 0.300021 0.142089 0.061 Uiso 0.75 1 calc R U P E 1
C69A C -0.287(2) 0.278(2) 0.1103(11) 0.029(3) Uani 0.25 1 d . U P E 2
H69D H -0.330830 0.303933 0.146696 0.043 Uiso 0.25 1 calc R U P E 2
H69E H -0.326842 0.256649 0.061162 0.043 Uiso 0.25 1 calc R U P E 2
H69F H -0.228882 0.329673 0.109768 0.043 Uiso 0.25 1 calc R U P E 2
C70 C -0.0198(3) 0.2791(3) 0.3324(2) 0.0244(8) Uani 0.75 1 d D U P E 1
H70 H 0.048728 0.322051 0.350411 0.029 Uiso 0.75 1 calc R U P E 1
C70A C -0.0008(10) 0.2690(9) 0.3563(6) 0.0222(15) Uani 0.25 1 d D U P E 2
H70A H 0.074724 0.282075 0.371337 0.027 Uiso 0.25 1 calc R U P E 2
C71 C -0.0255(5) 0.1904(4) 0.3679(4) 0.0374(12) Uani 0.75 1 d D U P E 1
H71A H -0.092250 0.146934 0.351693 0.056 Uiso 0.75 1 calc R U P E 1
H71B H -0.016780 0.213655 0.421873 0.056 Uiso 0.75 1 calc R U P E 1
H71C H 0.028757 0.153932 0.352923 0.056 Uiso 0.75 1 calc R U P E 1
C71A C -0.0508(14) 0.1757(12) 0.3791(12) 0.031(3) Uani 0.25 1 d D U P E 2
H71D H -0.032412 0.183055 0.432253 0.046 Uiso 0.25 1 calc R U P E 2
H71E H -0.026642 0.118184 0.351497 0.046 Uiso 0.25 1 calc R U P E 2
H71F H -0.125304 0.166449 0.368230 0.046 Uiso 0.25 1 calc R U P E 2
C72 C -0.1006(4) 0.3395(3) 0.3598(2) 0.0376(10) Uani 0.75 1 d . U P E 1
H72A H -0.105696 0.389141 0.330850 0.056 Uiso 0.75 1 calc R U P E 1
H72B H -0.080865 0.372438 0.412132 0.056 Uiso 0.75 1 calc R U P E 1
H72C H -0.166987 0.295394 0.354062 0.056 Uiso 0.75 1 calc R U P E 1
C72A C -0.0464(9) 0.3607(8) 0.3916(7) 0.0261(19) Uani 0.25 1 d . U P E 2
H72D H -0.121220 0.343599 0.384224 0.039 Uiso 0.25 1 calc R U P E 2
H72E H -0.024045 0.415051 0.368128 0.039 Uiso 0.25 1 calc R U P E 2
H72F H -0.022551 0.381182 0.444694 0.039 Uiso 0.25 1 calc R U P E 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
Nd1 Cnt1 2.79877(11) . ?
Nd1 Cnt2 2.79281(12) . ?
Nd1 I1 3.0591(3) . ?
Nd1 S1 2.7720(6) . ?
Nd1 S2 2.7515(6) . ?
Nd1 C9 3.061(2) . ?
Nd1 C47 3.070(2) . ?
Nd1 C48 3.078(2) . ?
S1 C1 1.767(2) . ?
S2 C37 1.767(2) . ?
C1 C2 1.405(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.494(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C22 1.501(3) . ?
C7 C8 1.415(3) . ?
C7 C12 1.412(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.522(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(3) . ?
C10 C11 1.390(3) . ?
C10 C16 1.524(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(3) . ?
C12 C19 1.526(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.525(3) . ?
C13 C15 1.536(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 H16A 1.0000 . ?
C16 C17 1.519(7) . ?
C16 C17A 1.509(11) . ?
C16 C18 1.553(7) . ?
C16 C18A 1.492(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.530(3) . ?
C19 C21 1.524(4) . ?
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 1.406(3) . ?
C22 C27 1.399(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.516(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 C26 1.389(3) . ?
C25 C31 1.522(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(3) . ?
C27 C34 1.515(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.534(4) . ?
C28 C30 1.519(4) . ?
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 1.520(4) . ?
C31 C33 1.521(4) . ?
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 1.514(4) . ?
C34 C36 1.526(4) . ?
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 1.404(3) . ?
C37 C42 1.407(3) . ?
C38 C39 1.392(3) . ?
C38 C43 1.490(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(3) . ?
C42 C58 1.496(3) . ?
C43 C44 1.414(3) . ?
C43 C48 1.416(3) . ?
C44 C45 1.400(3) . ?
C44 C49 1.525(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(3) . ?
C46 C47 1.403(3) . ?
C46 C52 1.519(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(3) . ?
C48 C55 1.520(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.522(3) . ?
C49 C51 1.536(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 H52A 1.0000 . ?
C52 C53 1.535(6) . ?
C52 C53A 1.544(9) . ?
C52 C54 1.519(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.534(4) . ?
C55 C57 1.523(4) . ?
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 1.470(5) . ?
C58 C59A 1.178(16) . ?
C58 C63 1.363(5) . ?
C58 C63A 1.587(15) . ?
C59 C60 1.397(6) . ?
C59 C64 1.517(5) . ?
C59A C60A 1.44(2) . ?
C59A C64A 1.476(18) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(5) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.370(16) . ?
C61 C62 1.381(5) . ?
C61 C67 1.516(4) . ?
C61A C62A 1.353(16) . ?
C61A C67A 1.533(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.416(6) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.348(18) . ?
C63 C70 1.524(5) . ?
C63A C70A 1.526(9) . ?
C64 H64 1.0000 . ?
C64 C65 1.528(7) . ?
C64 C66 1.516(10) . ?
C64A H64A 1.0000 . ?
C64A C65A 1.56(2) . ?
C64A C66A 1.56(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.508(11) . ?
C67 C69 1.457(11) . ?
C67A H67A 1.0000 . ?
C67A C68A 1.66(3) . ?
C67A C69A 1.35(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.531(6) . ?
C70 C72 1.533(6) . ?
C70A H70A 1.0000 . ?
C70A C71A 1.537(9) . ?
C70A C72A 1.559(17) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 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
Cnt1 Nd1 Cnt2 175.3841(2) . . ?
Cnt1 Nd1 I1 85.3627(2) . . ?
Cnt1 Nd1 S1 88.463(4) . . ?
Cnt1 Nd1 S2 89.612(4) . . ?
Cnt2 Nd1 I1 92.663(3) . . ?
Cnt2 Nd1 S1 88.837(4) . . ?
Cnt2 Nd1 S2 89.054(4) . . ?
I1 Nd1 C9 107.23(5) . . ?
I1 Nd1 C47 110.72(4) . . ?
I1 Nd1 C48 119.12(4) . . ?
S1 Nd1 I1 120.696(14) . . ?
S1 Nd1 C9 98.81(5) . . ?
S1 Nd1 C47 62.78(4) . . ?
S1 Nd1 C48 81.18(4) . . ?
S2 Nd1 I1 111.914(13) . . ?
S2 Nd1 S1 127.389(18) . . ?
S2 Nd1 C9 63.70(4) . . ?
S2 Nd1 C47 99.82(4) . . ?
S2 Nd1 C48 73.72(4) . . ?
C9 Nd1 C47 142.02(6) . . ?
C9 Nd1 C48 125.83(6) . . ?
C47 Nd1 C48 26.15(6) . . ?
C1 S1 Nd1 119.34(8) . . ?
C37 S2 Nd1 119.34(7) . . ?
C2 C1 S1 121.15(17) . . ?
C2 C1 C6 119.2(2) . . ?
C6 C1 S1 119.62(17) . . ?
C1 C2 C7 118.8(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 C7 120.8(2) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C22 121.5(2) . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C22 119.4(2) . . ?
C8 C7 C2 119.5(2) . . ?
C12 C7 C2 120.3(2) . . ?
C12 C7 C8 120.1(2) . . ?
C7 C8 C13 120.7(2) . . ?
C9 C8 C7 118.9(2) . . ?
C9 C8 C13 120.0(2) . . ?
Nd1 C9 H9 113.4 . . ?
C8 C9 Nd1 77.97(13) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(2) . . ?
C10 C9 Nd1 79.99(13) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C16 120.2(2) . . ?
C11 C10 C9 117.3(2) . . ?
C11 C10 C16 122.4(2) . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.0(2) . . ?
C12 C11 H11 118.5 . . ?
C7 C12 C19 120.6(2) . . ?
C11 C12 C7 118.2(2) . . ?
C11 C12 C19 121.0(2) . . ?
C8 C13 H13 108.4 . . ?
C8 C13 C14 114.3(2) . . ?
C8 C13 C15 107.6(2) . . ?
C14 C13 H13 108.4 . . ?
C14 C13 C15 109.7(2) . . ?
C15 C13 H13 108.4 . . ?
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 107.0 . . ?
C10 C16 H16A 107.1 . . ?
C10 C16 C18 109.9(3) . . ?
C17 C16 C10 116.0(3) . . ?
C17 C16 H16 107.0 . . ?
C17 C16 C18 109.4(4) . . ?
C17A C16 C10 110.3(4) . . ?
C17A C16 H16A 107.1 . . ?
C18 C16 H16 107.0 . . ?
C18A C16 C10 112.2(4) . . ?
C18A C16 H16A 107.1 . . ?
C18A C16 C17A 112.8(6) . . ?
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 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 . . ?
C16 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C12 C19 H19 106.6 . . ?
C12 C19 C20 113.2(2) . . ?
C20 C19 H19 106.6 . . ?
C21 C19 C12 113.8(2) . . ?
C21 C19 H19 106.6 . . ?
C21 C19 C20 109.6(2) . . ?
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 120.3(2) . . ?
C27 C22 C6 119.4(2) . . ?
C27 C22 C23 120.3(2) . . ?
C22 C23 C28 121.2(2) . . ?
C24 C23 C22 118.3(2) . . ?
C24 C23 C28 120.5(2) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(2) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 117.9(2) . . ?
C24 C25 C31 119.3(2) . . ?
C26 C25 C31 122.8(2) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 118.9(2) . . ?
C22 C27 C34 122.3(2) . . ?
C26 C27 C34 118.8(2) . . ?
C23 C28 H28 107.7 . . ?
C23 C28 C29 112.9(2) . . ?
C23 C28 C30 111.6(2) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 108.9(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 107.4 . . ?
C32 C31 C25 114.1(2) . . ?
C32 C31 H31 107.4 . . ?
C32 C31 C33 110.0(2) . . ?
C33 C31 C25 110.2(2) . . ?
C33 C31 H31 107.4 . . ?
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 107.5 . . ?
C27 C34 C36 111.1(2) . . ?
C35 C34 C27 111.9(2) . . ?
C35 C34 H34 107.5 . . ?
C35 C34 C36 111.2(2) . . ?
C36 C34 H34 107.5 . . ?
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 120.90(17) . . ?
C38 C37 C42 119.3(2) . . ?
C42 C37 S2 119.78(17) . . ?
C37 C38 C43 119.41(19) . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 C43 120.4(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.1(2) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.7(2) . . ?
C42 C41 H41 119.2 . . ?
C37 C42 C58 121.4(2) . . ?
C41 C42 C37 119.0(2) . . ?
C41 C42 C58 119.6(2) . . ?
C44 C43 C38 120.5(2) . . ?
C44 C43 C48 120.6(2) . . ?
C48 C43 C38 118.8(2) . . ?
C43 C44 C49 120.4(2) . . ?
C45 C44 C43 118.1(2) . . ?
C45 C44 C49 121.2(2) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.5(2) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C47 117.8(2) . . ?
C45 C46 C52 122.6(2) . . ?
C47 C46 C52 119.4(2) . . ?
Nd1 C47 H47 114.7 . . ?
C46 C47 Nd1 79.46(13) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 Nd1 77.24(13) . . ?
C48 C47 C46 122.2(2) . . ?
C48 C47 H47 118.9 . . ?
C43 C48 Nd1 77.98(13) . . ?
C43 C48 C55 120.5(2) . . ?
C47 C48 Nd1 76.60(13) . . ?
C47 C48 C43 118.7(2) . . ?
C47 C48 C55 120.5(2) . . ?
C55 C48 Nd1 120.76(14) . . ?
C44 C49 H49 105.9 . . ?
C44 C49 C51 115.22(19) . . ?
C50 C49 C44 114.01(19) . . ?
C50 C49 H49 105.9 . . ?
C50 C49 C51 109.1(2) . . ?
C51 C49 H49 105.9 . . ?
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 108.9 . . ?
C46 C52 H52A 104.5 . . ?
C46 C52 C53 112.1(5) . . ?
C46 C52 C53A 106.6(7) . . ?
C53 C52 H52 108.9 . . ?
C53A C52 H52A 104.5 . . ?
C54 C52 C46 113.6(2) . . ?
C54 C52 H52 108.9 . . ?
C54 C52 H52A 104.5 . . ?
C54 C52 C53 104.4(7) . . ?
C54 C52 C53A 121.5(9) . . ?
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 C53A H53D 109.5 . . ?
C52 C53A H53E 109.5 . . ?
C52 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 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 107.9 . . ?
C48 C55 C56 109.2(2) . . ?
C48 C55 C57 114.0(2) . . ?
C56 C55 H55 107.9 . . ?
C57 C55 H55 107.9 . . ?
C57 C55 C56 109.8(2) . . ?
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 . . ?
C42 C58 C63A 108.9(5) . . ?
C59 C58 C42 118.0(3) . . ?
C59A C58 C42 127.2(8) . . ?
C59A C58 C63A 123.9(10) . . ?
C63 C58 C42 123.3(3) . . ?
C63 C58 C59 118.6(3) . . ?
C58 C59 C64 122.0(4) . . ?
C60 C59 C58 118.1(3) . . ?
C60 C59 C64 119.8(3) . . ?
C58 C59A C60A 120.0(13) . . ?
C58 C59A C64A 121.0(15) . . ?
C60A C59A C64A 119.0(12) . . ?
C59 C60 H60 118.7 . . ?
C61 C60 C59 122.5(3) . . ?
C61 C60 H60 118.7 . . ?
C59A C60A H60A 119.7 . . ?
C61A C60A C59A 120.5(11) . . ?
C61A C60A H60A 119.7 . . ?
C60 C61 C67 120.5(3) . . ?
C62 C61 C60 118.5(3) . . ?
C62 C61 C67 121.0(3) . . ?
C60A C61A C67A 120.7(12) . . ?
C62A C61A C60A 119.0(11) . . ?
C62A C61A C67A 120.3(11) . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C63 121.6(3) . . ?
C63 C62 H62 119.2 . . ?
C61A C62A H62A 117.7 . . ?
C63A C62A C61A 124.7(11) . . ?
C63A C62A H62A 117.7 . . ?
C58 C63 C62 120.7(3) . . ?
C58 C63 C70 119.1(4) . . ?
C62 C63 C70 120.2(4) . . ?
C62A C63A C58 111.8(9) . . ?
C62A C63A C70A 122.6(12) . . ?
C70A C63A C58 125.3(11) . . ?
C59 C64 H64 107.5 . . ?
C59 C64 C65 112.4(4) . . ?
C65 C64 H64 107.5 . . ?
C66 C64 C59 110.0(4) . . ?
C66 C64 H64 107.5 . . ?
C66 C64 C65 111.8(5) . . ?
C59A C64A H64A 107.1 . . ?
C59A C64A C65A 115.9(12) . . ?
C59A C64A C66A 112.5(14) . . ?
C65A C64A H64A 107.1 . . ?
C66A C64A H64A 107.1 . . ?
C66A C64A C65A 106.8(15) . . ?
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 . . ?
C64A C65A H65D 109.5 . . ?
C64A C65A H65E 109.5 . . ?
C64A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 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 . . ?
C64A C66A H66D 109.5 . . ?
C64A C66A H66E 109.5 . . ?
C64A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C61 C67 H67 105.7 . . ?
C68 C67 C61 111.5(5) . . ?
C68 C67 H67 105.7 . . ?
C69 C67 C61 112.7(4) . . ?
C69 C67 H67 105.7 . . ?
C69 C67 C68 114.7(5) . . ?
C61A C67A H67A 98.4 . . ?
C61A C67A C68A 109.2(13) . . ?
C68A C67A H67A 98.4 . . ?
C69A C67A C61A 119.4(14) . . ?
C69A C67A H67A 98.4 . . ?
C69A C67A C68A 125.1(18) . . ?
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 . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 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 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C63 C70 H70 107.3 . . ?
C63 C70 C71 111.8(4) . . ?
C63 C70 C72 113.5(4) . . ?
C71 C70 H70 107.3 . . ?
C71 C70 C72 109.2(4) . . ?
C72 C70 H70 107.3 . . ?
C63A C70A H70A 109.8 . . ?
C63A C70A C71A 108.3(12) . . ?
C63A C70A C72A 107.7(10) . . ?
C71A C70A H70A 109.8 . . ?
C71A C70A C72A 111.5(12) . . ?
C72A C70A H70A 109.8 . . ?
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 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 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 . . ?
C70A C72A H72D 109.5 . . ?
C70A C72A H72E 109.5 . . ?
C70A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 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 -7.9(2) . . . . ?
Nd1 S1 C1 C6 172.82(15) . . . . ?
Nd1 S2 C37 C38 -5.7(2) . . . . ?
Nd1 S2 C37 C42 174.56(15) . . . . ?
Nd1 C9 C10 C11 68.1(2) . . . . ?
Nd1 C9 C10 C16 -115.6(2) . . . . ?
Nd1 C47 C48 C43 -68.02(18) . . . . ?
Nd1 C47 C48 C55 118.0(2) . . . . ?
Nd1 C48 C55 C56 -179.19(17) . . . . ?
Nd1 C48 C55 C57 57.7(2) . . . . ?
S1 C1 C2 C3 -178.68(18) . . . . ?
S1 C1 C2 C7 0.5(3) . . . . ?
S1 C1 C6 C5 179.39(18) . . . . ?
S1 C1 C6 C22 0.5(3) . . . . ?
S2 C37 C38 C39 -177.97(18) . . . . ?
S2 C37 C38 C43 0.2(3) . . . . ?
S2 C37 C42 C41 177.77(18) . . . . ?
S2 C37 C42 C58 -1.5(3) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C7 C8 -82.4(3) . . . . ?
C1 C2 C7 C12 101.0(3) . . . . ?
C1 C6 C22 C23 -86.0(3) . . . . ?
C1 C6 C22 C27 93.6(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 C6 C22 -178.9(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C7 C8 C9 -179.3(2) . . . . ?
C2 C7 C8 C13 -6.9(3) . . . . ?
C2 C7 C12 C11 178.4(2) . . . . ?
C2 C7 C12 C19 3.0(3) . . . . ?
C3 C2 C7 C8 96.7(3) . . . . ?
C3 C2 C7 C12 -79.9(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C22 178.4(2) . . . . ?
C5 C6 C22 C23 95.1(3) . . . . ?
C5 C6 C22 C27 -85.3(3) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C6 C1 C2 C7 179.8(2) . . . . ?
C6 C22 C23 C24 177.6(2) . . . . ?
C6 C22 C23 C28 -3.2(3) . . . . ?
C6 C22 C27 C26 -177.2(2) . . . . ?
C6 C22 C27 C34 2.2(3) . . . . ?
C7 C2 C3 C4 180.0(2) . . . . ?
C7 C8 C9 Nd1 -67.58(18) . . . . ?
C7 C8 C9 C10 2.2(3) . . . . ?
C7 C8 C13 C14 145.8(2) . . . . ?
C7 C8 C13 C15 -92.1(3) . . . . ?
C7 C12 C19 C20 -75.9(3) . . . . ?
C7 C12 C19 C21 158.0(2) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
C8 C7 C12 C19 -173.6(2) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C8 C9 C10 C16 175.7(2) . . . . ?
C9 C8 C13 C14 -41.8(3) . . . . ?
C9 C8 C13 C15 80.3(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C9 C10 C16 C17 172.2(4) . . . . ?
C9 C10 C16 C17A -154.7(5) . . . . ?
C9 C10 C16 C18 -63.1(4) . . . . ?
C9 C10 C16 C18A -28.1(5) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C10 C11 C12 C19 175.1(2) . . . . ?
C11 C10 C16 C17 -11.6(5) . . . . ?
C11 C10 C16 C17A 21.4(6) . . . . ?
C11 C10 C16 C18 113.1(4) . . . . ?
C11 C10 C16 C18A 148.0(5) . . . . ?
C11 C12 C19 C20 108.9(3) . . . . ?
C11 C12 C19 C21 -17.2(3) . . . . ?
C12 C7 C8 C9 -2.7(3) . . . . ?
C12 C7 C8 C13 169.7(2) . . . . ?
C13 C8 C9 Nd1 119.91(19) . . . . ?
C13 C8 C9 C10 -170.3(2) . . . . ?
C16 C10 C11 C12 -176.6(2) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C22 C23 C28 C29 149.3(2) . . . . ?
C22 C23 C28 C30 -87.6(3) . . . . ?
C22 C27 C34 C35 -116.4(3) . . . . ?
C22 C27 C34 C36 118.7(3) . . . . ?
C23 C22 C27 C26 2.4(3) . . . . ?
C23 C22 C27 C34 -178.2(2) . . . . ?
C23 C24 C25 C26 1.5(4) . . . . ?
C23 C24 C25 C31 -179.3(2) . . . . ?
C24 C23 C28 C29 -31.5(3) . . . . ?
C24 C23 C28 C30 91.6(3) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C24 C25 C31 C32 157.5(3) . . . . ?
C24 C25 C31 C33 -78.2(3) . . . . ?
C25 C26 C27 C22 -0.9(4) . . . . ?
C25 C26 C27 C34 179.7(2) . . . . ?
C26 C25 C31 C32 -23.3(4) . . . . ?
C26 C25 C31 C33 101.0(3) . . . . ?
C26 C27 C34 C35 62.9(3) . . . . ?
C26 C27 C34 C36 -62.0(3) . . . . ?
C27 C22 C23 C24 -2.0(3) . . . . ?
C27 C22 C23 C28 177.2(2) . . . . ?
C28 C23 C24 C25 -179.2(2) . . . . ?
C31 C25 C26 C27 179.8(2) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C37 C38 C43 C44 99.9(3) . . . . ?
C37 C38 C43 C48 -83.4(3) . . . . ?
C37 C42 C58 C59 97.9(3) . . . . ?
C37 C42 C58 C59A 94.1(12) . . . . ?
C37 C42 C58 C63 -82.9(4) . . . . ?
C37 C42 C58 C63A -86.0(7) . . . . ?
C38 C37 C42 C41 -2.0(3) . . . . ?
C38 C37 C42 C58 178.8(2) . . . . ?
C38 C39 C40 C41 -1.2(4) . . . . ?
C38 C43 C44 C45 179.7(2) . . . . ?
C38 C43 C44 C49 6.2(3) . . . . ?
C38 C43 C48 Nd1 113.78(18) . . . . ?
C38 C43 C48 C47 -179.0(2) . . . . ?
C38 C43 C48 C55 -5.0(3) . . . . ?
C39 C38 C43 C44 -82.0(3) . . . . ?
C39 C38 C43 C48 94.8(3) . . . . ?
C39 C40 C41 C42 1.0(4) . . . . ?
C40 C41 C42 C37 0.6(4) . . . . ?
C40 C41 C42 C58 179.9(2) . . . . ?
C41 C42 C58 C59 -81.3(4) . . . . ?
C41 C42 C58 C59A -85.1(12) . . . . ?
C41 C42 C58 C63 97.8(4) . . . . ?
C41 C42 C58 C63A 94.8(7) . . . . ?
C42 C37 C38 C39 1.8(3) . . . . ?
C42 C37 C38 C43 179.9(2) . . . . ?
C42 C58 C59 C60 -178.1(3) . . . . ?
C42 C58 C59 C64 -2.9(6) . . . . ?
C42 C58 C59A C60A -177.7(9) . . . . ?
C42 C58 C59A C64A 2(2) . . . . ?
C42 C58 C63 C62 178.5(3) . . . . ?
C42 C58 C63 C70 -1.5(5) . . . . ?
C42 C58 C63A C62A 178.3(9) . . . . ?
C42 C58 C63A C70A -8.0(14) . . . . ?
C43 C38 C39 C40 -178.3(2) . . . . ?
C43 C44 C45 C46 -2.4(3) . . . . ?
C43 C44 C49 C50 162.5(2) . . . . ?
C43 C44 C49 C51 -70.3(3) . . . . ?
C43 C48 C55 C56 -85.2(3) . . . . ?
C43 C48 C55 C57 151.7(2) . . . . ?
C44 C43 C48 Nd1 -69.48(19) . . . . ?
C44 C43 C48 C47 -2.2(3) . . . . ?
C44 C43 C48 C55 171.7(2) . . . . ?
C44 C45 C46 C47 0.8(3) . . . . ?
C44 C45 C46 C52 -175.1(2) . . . . ?
C45 C44 C49 C50 -10.9(3) . . . . ?
C45 C44 C49 C51 116.3(2) . . . . ?
C45 C46 C47 Nd1 67.59(19) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C45 C46 C52 C53 94.2(8) . . . . ?
C45 C46 C52 C53A 112.6(10) . . . . ?
C45 C46 C52 C54 -23.8(3) . . . . ?
C46 C47 C48 Nd1 68.7(2) . . . . ?
C46 C47 C48 C43 0.6(3) . . . . ?
C46 C47 C48 C55 -173.3(2) . . . . ?
C47 C46 C52 C53 -81.7(7) . . . . ?
C47 C46 C52 C53A -63.3(10) . . . . ?
C47 C46 C52 C54 160.3(2) . . . . ?
C47 C48 C55 C56 88.6(3) . . . . ?
C47 C48 C55 C57 -34.5(3) . . . . ?
C48 C43 C44 C45 3.0(3) . . . . ?
C48 C43 C44 C49 -170.5(2) . . . . ?
C49 C44 C45 C46 171.1(2) . . . . ?
C52 C46 C47 Nd1 -116.38(19) . . . . ?
C52 C46 C47 C48 176.1(2) . . . . ?
C58 C59 C60 C61 -1.0(6) . . . . ?
C58 C59 C64 C65 139.5(5) . . . . ?
C58 C59 C64 C66 -95.2(5) . . . . ?
C58 C59A C60A C61A -1(2) . . . . ?
C58 C59A C64A C65A 133.4(18) . . . . ?
C58 C59A C64A C66A -103.3(19) . . . . ?
C58 C63 C70 C71 -86.9(5) . . . . ?
C58 C63 C70 C72 149.0(4) . . . . ?
C58 C63A C70A C71A -109.8(15) . . . . ?
C58 C63A C70A C72A 129.5(13) . . . . ?
C59 C58 C63 C62 -2.4(6) . . . . ?
C59 C58 C63 C70 177.6(4) . . . . ?
C59 C60 C61 C62 -1.0(6) . . . . ?
C59 C60 C61 C67 177.5(4) . . . . ?
C59A C58 C63A C62A -1.9(18) . . . . ?
C59A C58 C63A C70A 171.9(15) . . . . ?
C59A C60A C61A C62A -1.4(18) . . . . ?
C59A C60A C61A C67A 179.2(12) . . . . ?
C60 C59 C64 C65 -45.4(6) . . . . ?
C60 C59 C64 C66 79.8(6) . . . . ?
C60 C61 C62 C63 1.4(5) . . . . ?
C60 C61 C67 C68 113.4(5) . . . . ?
C60 C61 C67 C69 -115.9(5) . . . . ?
C60A C59A C64A C65A -47(2) . . . . ?
C60A C59A C64A C66A 76.1(18) . . . . ?
C60A C61A C62A C63A 2.0(19) . . . . ?
C60A C61A C67A C68A 66.0(19) . . . . ?
C60A C61A C67A C69A -87.3(16) . . . . ?
C61 C62 C63 C58 0.4(6) . . . . ?
C61 C62 C63 C70 -179.6(4) . . . . ?
C61A C62A C63A C58 -0.5(18) . . . . ?
C61A C62A C63A C70A -174.4(13) . . . . ?
C62 C61 C67 C68 -68.1(5) . . . . ?
C62 C61 C67 C69 62.5(5) . . . . ?
C62 C63 C70 C71 93.1(5) . . . . ?
C62 C63 C70 C72 -31.0(5) . . . . ?
C62A C61A C67A C68A -113.3(18) . . . . ?
C62A C61A C67A C69A 93.3(16) . . . . ?
C62A C63A C70A C71A 63.3(18) . . . . ?
C62A C63A C70A C72A -57.4(16) . . . . ?
C63 C58 C59 C60 2.7(6) . . . . ?
C63 C58 C59 C64 177.9(4) . . . . ?
C63A C58 C59A C60A 2(2) . . . . ?
C63A C58 C59A C64A -178.1(13) . . . . ?
C64 C59 C60 C61 -176.3(4) . . . . ?
C64A C59A C60A C61A 179.7(13) . . . . ?
C67 C61 C62 C63 -177.1(3) . . . . ?
C67A C61A C62A C63A -178.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_crs285
_database_code_depnum_ccdc_archive 'CCDC 2322910'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2024-01-01 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)

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

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

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H98 Nd S2'
_chemical_formula_sum            'C72 H98 Nd S2'
_chemical_formula_weight         1171.86
_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'
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                   13.2169(7)
_cell_length_b                   14.2162(8)
_cell_length_c                   18.5245(10)
_cell_angle_alpha                104.9172(10)
_cell_angle_beta                 93.8221(10)
_cell_angle_gamma                97.9184(10)
_cell_volume                     3312.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0655 before and 0.0561 after correction.
 The Ratio of minimum to maximum transmission is 0.92.

Final HKLF 4 output contains 225868 reflections, Rint = 0.0641
 (72309 with I > 3sig(I), Rint = 0.0487)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
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 0.0800
-2.00 0.00 1.00 0.1480
2.00 -2.00 -1.00 0.1150
0.00 -2.00 -1.00 0.0860
1.00 -1.00 -1.00 0.1080
-1.00 -2.00 -1.00 0.1050
-1.00 0.00 -1.00 0.1540
0.00 0.00 -1.00 0.1360
1.00 0.00 -2.00 0.1270
-1.00 0.00 2.00 0.0950
2.00 -1.00 2.00 0.1220
-2.00 1.00 -2.00 0.1610
-1.00 1.00 -2.00 0.1610
1.00 1.00 -2.00 0.1290
-1.00 -1.00 2.00 0.0930
-1.00 1.00 -1.00 0.1540
-1.00 2.00 -1.00 0.1200
1.00 2.00 -2.00 0.1130
0.00 1.00 0.00 0.0750
-2.00 2.00 1.00 0.1130
1.00 1.00 1.00 0.1300
-1.00 1.00 2.00 0.0900
0.00 -1.00 2.00 0.0910
1.00 -1.00 1.00 0.0960

_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20371
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.578
_diffrn_reflns_theta_min         1.624
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_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                17815
_reflns_number_total             20371
_reflns_special_details          
;
 _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         3.950
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         20371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.096
_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)+(0.0543P)²+7.5170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          'Refined as a 3-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9089(14)
 0.0508(11) 0.0403(9)
2. 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
3. Others
 Fixed Sof: Nd1(0.9) Nd1A(0.1) H34(0.6) H34A(0.4) C35(0.6) H35A(0.6) H35B(0.6)
 H35C(0.6) C35A(0.4) H35D(0.4) H35E(0.4) H35F(0.4) C36(0.6) H36A(0.6) H36B(0.6)
 H36C(0.6) C36A(0.4) H36D(0.4) H36E(0.4) H36F(0.4) H49(0.7) H49A(0.3) C50(0.7)
 H50A(0.7) H50B(0.7) H50C(0.7) C50A(0.3) H50D(0.3) H50E(0.3) H50F(0.3) C51(0.7)
 H51A(0.7) H51B(0.7) H51C(0.7) C51A(0.3) H51D(0.3) H51E(0.3) H51F(0.3) H62(0.9)
 H62A(0.1)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34), C34(H34A),
 C49(H49), C49(H49A), C52(H52), C55(H55), C62(H62), C62(H62A), 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)
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), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C35A(H35D,H35E,H35F), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F), C50(H50A,H50B,
 H50C), C50A(H50D,H50E,H50F), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F),
 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)
;
_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 0.31316(2) 0.63350(2) 0.29742(2) 0.02176(6) Uani 0.9 1 d . . P A 1
Nd1A Nd 0.2822(2) 0.6522(2) 0.31061(18) 0.0351(7) Uani 0.1 1 d . . P A 2
S1 S 0.44084(6) 0.76500(6) 0.24503(5) 0.02870(16) Uani 1 1 d . . . . .
S2 S 0.18558(6) 0.45280(6) 0.24475(5) 0.03106(18) Uani 1 1 d . . . . .
C1 C 0.3856(2) 0.8468(2) 0.20355(17) 0.0229(5) Uani 1 1 d . . . . .
C2 C 0.4493(2) 0.9157(2) 0.17715(17) 0.0247(6) Uani 1 1 d . . . . .
C3 C 0.4055(3) 0.9797(3) 0.1432(2) 0.0299(6) Uani 1 1 d . . . . .
H3 H 0.448703 1.025586 0.124977 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3003(3) 0.9773(3) 0.1357(2) 0.0327(7) Uani 1 1 d . . . . .
H4 H 0.271311 1.020745 0.112016 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2376(3) 0.9110(3) 0.1630(2) 0.0305(7) Uani 1 1 d . . . . .
H5 H 0.165293 0.909375 0.158188 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2792(2) 0.8463(2) 0.19770(18) 0.0252(6) Uani 1 1 d . . . . .
C7 C 0.5637(2) 0.9216(2) 0.18739(17) 0.0251(6) Uani 1 1 d . . . . .
C8 C 0.6129(3) 0.8584(3) 0.13547(19) 0.0297(6) Uani 1 1 d . . . . .
C9 C 0.7189(3) 0.8611(3) 0.1498(2) 0.0309(7) Uani 1 1 d . . . . .
H9 H 0.752891 0.818897 0.114422 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7757(2) 0.9236(3) 0.2143(2) 0.0291(6) Uani 1 1 d . . . . .
C11 C 0.7255(2) 0.9881(3) 0.26373(19) 0.0285(6) Uani 1 1 d . . . . .
H11 H 0.763883 1.033113 0.307049 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6206(2) 0.9886(2) 0.25142(18) 0.0266(6) Uani 1 1 d . . . . .
C13 C 0.5537(3) 0.7874(3) 0.0650(2) 0.0369(8) Uani 1 1 d . . . . .
H13 H 0.478812 0.787260 0.069825 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5782(3) 0.8223(4) -0.0051(2) 0.0430(9) Uani 1 1 d . . . . .
H14A H 0.558087 0.887284 -0.000219 0.064 Uiso 1 1 calc R U . . .
H14B H 0.539914 0.775059 -0.050013 0.064 Uiso 1 1 calc R U . . .
H14C H 0.651996 0.826622 -0.009694 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5744(4) 0.6823(3) 0.0561(2) 0.0547(12) Uani 1 1 d . . . . .
H15A H 0.645880 0.678911 0.046166 0.082 Uiso 1 1 calc R U . . .
H15B H 0.528296 0.637268 0.014087 0.082 Uiso 1 1 calc R U . . .
H15C H 0.562286 0.663311 0.102427 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8901(3) 0.9246(3) 0.2307(2) 0.0325(7) Uani 1 1 d . . . . .
H16 H 0.910326 0.964168 0.283970 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9511(3) 0.9766(3) 0.1822(2) 0.0397(8) Uani 1 1 d . . . . .
H17A H 1.024421 0.986121 0.199503 0.060 Uiso 1 1 calc R U . . .
H17B H 0.929766 1.040834 0.185866 0.060 Uiso 1 1 calc R U . . .
H17C H 0.938687 0.936520 0.129889 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9154(4) 0.8228(3) 0.2249(4) 0.0576(13) Uani 1 1 d . . . . .
H18A H 0.896267 0.781410 0.173364 0.086 Uiso 1 1 calc R U . . .
H18B H 0.877153 0.793502 0.259451 0.086 Uiso 1 1 calc R U . . .
H18C H 0.989284 0.827416 0.238262 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5687(3) 1.0587(3) 0.30874(19) 0.0309(7) Uani 1 1 d . . . . .
H19 H 0.498733 1.058896 0.284694 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6243(4) 1.1639(3) 0.3300(3) 0.0608(14) Uani 1 1 d . . . . .
H20A H 0.586311 1.205919 0.365200 0.091 Uiso 1 1 calc R U . . .
H20B H 0.629143 1.187194 0.284769 0.091 Uiso 1 1 calc R U . . .
H20C H 0.693531 1.166674 0.353823 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5541(4) 1.0226(3) 0.3781(2) 0.0512(11) Uani 1 1 d . . . . .
H21A H 0.621323 1.022628 0.403810 0.077 Uiso 1 1 calc R U . . .
H21B H 0.515227 0.955543 0.363348 0.077 Uiso 1 1 calc R U . . .
H21C H 0.516162 1.066442 0.412080 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2116(2) 0.7780(2) 0.22974(17) 0.0241(6) Uani 1 1 d . . . . .
C23 C 0.1975(2) 0.8057(2) 0.30652(18) 0.0267(6) Uani 1 1 d . . . . .
C24 C 0.1296(3) 0.7424(3) 0.33526(19) 0.0289(6) Uani 1 1 d . . . . .
H24 H 0.121991 0.759962 0.387448 0.035 Uiso 1 1 calc R U . A 1
C25 C 0.0729(2) 0.6545(2) 0.2891(2) 0.0279(6) Uani 1 1 d . . . . .
C26 C 0.0925(2) 0.6278(2) 0.21406(18) 0.0263(6) Uani 1 1 d . . . . .
H26 H 0.057744 0.566645 0.182451 0.032 Uiso 1 1 calc R U . A 2
C27 C 0.1606(2) 0.6866(2) 0.18328(17) 0.0251(6) Uani 1 1 d . . . . .
C28 C 0.2467(3) 0.9051(3) 0.3576(2) 0.0309(7) Uani 1 1 d . . . . .
H28 H 0.303804 0.932275 0.332297 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1664(3) 0.9748(3) 0.3656(3) 0.0442(9) Uani 1 1 d . . . . .
H29A H 0.137333 0.975031 0.315574 0.066 Uiso 1 1 calc R U . . .
H29B H 0.199326 1.041718 0.393109 0.066 Uiso 1 1 calc R U . . .
H29C H 0.111533 0.952142 0.393120 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2920(3) 0.9015(3) 0.4345(2) 0.0400(8) Uani 1 1 d . . . . .
H30A H 0.236480 0.883221 0.463250 0.060 Uiso 1 1 calc R U . . .
H30B H 0.330427 0.966423 0.461584 0.060 Uiso 1 1 calc R U . . .
H30C H 0.338385 0.852395 0.428171 0.060 Uiso 1 1 calc R U . . .
C31 C -0.0079(3) 0.5907(3) 0.3186(2) 0.0357(8) Uani 1 1 d . . . . .
H31 H 0.026962 0.540646 0.335309 0.043 Uiso 1 1 calc R U . . .
C32 C -0.0529(5) 0.6469(5) 0.3844(4) 0.084(2) Uani 1 1 d . . . . .
H32A H 0.002091 0.680344 0.424687 0.126 Uiso 1 1 calc R U . . .
H32B H -0.101307 0.601414 0.402255 0.126 Uiso 1 1 calc R U . . .
H32C H -0.089081 0.695894 0.369784 0.126 Uiso 1 1 calc R U . . .
C33 C -0.0941(5) 0.5347(6) 0.2581(4) 0.090(2) Uani 1 1 d . . . . .
H33A H -0.130130 0.581632 0.240317 0.134 Uiso 1 1 calc R U . . .
H33B H -0.142452 0.492598 0.278827 0.134 Uiso 1 1 calc R U . . .
H33C H -0.065216 0.493641 0.215975 0.134 Uiso 1 1 calc R U . . .
C34 C 0.1738(3) 0.6552(3) 0.09985(18) 0.0323(7) Uani 1 1 d . . . . .
H34 H 0.188482 0.715715 0.081861 0.039 Uiso 0.6 1 calc R U P B 1
H34A H 0.234443 0.699997 0.091385 0.039 Uiso 0.4 1 calc R U P C 2
C35 C 0.0760(6) 0.5878(6) 0.0513(4) 0.0479(17) Uani 0.6 1 d . . P D 1
H35A H 0.072572 0.520838 0.057105 0.072 Uiso 0.6 1 calc R U P D 1
H35B H 0.079949 0.586053 -0.001623 0.072 Uiso 0.6 1 calc R U P D 1
H35C H 0.014467 0.614353 0.068199 0.072 Uiso 0.6 1 calc R U P D 1
C35A C 0.0790(7) 0.6753(8) 0.0579(5) 0.0365(19) Uani 0.4 1 d . . P D 2
H35D H 0.018059 0.631854 0.064383 0.055 Uiso 0.4 1 calc R U P D 2
H35E H 0.087880 0.662836 0.004313 0.055 Uiso 0.4 1 calc R U P D 2
H35F H 0.070475 0.744269 0.078076 0.055 Uiso 0.4 1 calc R U P D 2
C36 C 0.2629(6) 0.5970(6) 0.0845(4) 0.0431(15) Uani 0.6 1 d . . P D 1
H36A H 0.327146 0.638489 0.110446 0.065 Uiso 0.6 1 calc R U P D 1
H36B H 0.268224 0.577160 0.030348 0.065 Uiso 0.6 1 calc R U P D 1
H36C H 0.250520 0.538144 0.102943 0.065 Uiso 0.6 1 calc R U P D 1
C36A C 0.1940(9) 0.5535(8) 0.0722(5) 0.040(2) Uani 0.4 1 d . . P D 2
H36D H 0.258733 0.546792 0.097884 0.060 Uiso 0.4 1 calc R U P D 2
H36E H 0.198836 0.538434 0.017942 0.060 Uiso 0.4 1 calc R U P D 2
H36F H 0.137751 0.507581 0.082211 0.060 Uiso 0.4 1 calc R U P D 2
C37 C 0.2360(2) 0.3581(2) 0.27274(18) 0.0237(5) Uani 1 1 d . . . . .
C38 C 0.1780(2) 0.2627(2) 0.25405(18) 0.0252(6) Uani 1 1 d . . . . .
C39 C 0.2222(3) 0.1867(2) 0.2708(2) 0.0303(7) Uani 1 1 d . . . . .
H39 H 0.184819 0.121558 0.255939 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3202(3) 0.2039(2) 0.3089(2) 0.0327(7) Uani 1 1 d . . . . .
H40 H 0.349701 0.150877 0.319212 0.039 Uiso 1 1 calc R U . . .
C41 C 0.3743(2) 0.2990(2) 0.3318(2) 0.0290(6) Uani 1 1 d . . . . .
H41 H 0.440001 0.311497 0.359675 0.035 Uiso 1 1 calc R U . . .
C42 C 0.3331(2) 0.3767(2) 0.31404(17) 0.0232(5) Uani 1 1 d . . . . .
C43 C 0.0692(2) 0.2453(2) 0.22005(19) 0.0259(6) Uani 1 1 d . . . . .
C44 C -0.0093(2) 0.2562(2) 0.2679(2) 0.0295(6) Uani 1 1 d . . . . .
C45 C -0.1111(2) 0.2430(3) 0.2365(2) 0.0302(6) Uani 1 1 d . . . . .
H45 H -0.163880 0.250328 0.268897 0.036 Uiso 1 1 calc R U . . .
C46 C -0.1373(2) 0.2196(2) 0.15981(19) 0.0275(6) Uani 1 1 d . . . . .
C47 C -0.0584(2) 0.2078(3) 0.11318(19) 0.0279(6) Uani 1 1 d . . . . .
H47 H -0.074967 0.190700 0.060247 0.034 Uiso 1 1 calc R U . . .
C48 C 0.0441(2) 0.2205(2) 0.14244(19) 0.0258(6) Uani 1 1 d . . . . .
C49 C 0.0154(3) 0.2811(3) 0.3528(2) 0.0386(8) Uani 1 1 d . . . . .
H49 H 0.089105 0.312694 0.364554 0.046 Uiso 0.7 1 calc R U P E 1
H49A H 0.087246 0.268536 0.361146 0.046 Uiso 0.3 1 calc R U P F 2
C50 C -0.0482(5) 0.3572(4) 0.3929(3) 0.0340(10) Uani 0.7 1 d . . P G 1
H50A H -0.042507 0.412743 0.370365 0.051 Uiso 0.7 1 calc R U P G 1
H50B H -0.022281 0.381013 0.446258 0.051 Uiso 0.7 1 calc R U P G 1
H50C H -0.120306 0.326502 0.387629 0.051 Uiso 0.7 1 calc R U P G 1
C50A C 0.0130(12) 0.3771(10) 0.4012(7) 0.038(3) Uani 0.3 1 d . . P G 2
H50D H 0.063299 0.425733 0.388090 0.058 Uiso 0.3 1 calc R U P G 2
H50E H 0.029963 0.377068 0.453526 0.058 Uiso 0.3 1 calc R U P G 2
H50F H -0.055833 0.394150 0.395169 0.058 Uiso 0.3 1 calc R U P G 2
C51 C 0.0059(6) 0.1925(5) 0.3780(3) 0.0442(14) Uani 0.7 1 d . . P G 1
H51A H -0.065129 0.158029 0.365840 0.066 Uiso 0.7 1 calc R U P G 1
H51B H 0.024296 0.210025 0.432448 0.066 Uiso 0.7 1 calc R U P G 1
H51C H 0.052092 0.149407 0.352765 0.066 Uiso 0.7 1 calc R U P G 1
C51A C -0.0612(17) 0.2017(12) 0.3949(8) 0.055(5) Uani 0.3 1 d . . P G 2
H51D H -0.133830 0.206188 0.384572 0.083 Uiso 0.3 1 calc R U P G 2
H51E H -0.041825 0.221488 0.449271 0.083 Uiso 0.3 1 calc R U P G 2
H51F H -0.050240 0.133652 0.373985 0.083 Uiso 0.3 1 calc R U P G 2
C52 C -0.2491(2) 0.2058(3) 0.1278(2) 0.0295(6) Uani 1 1 d . . . . .
H52 H -0.290474 0.223887 0.171042 0.035 Uiso 1 1 calc R U . . .
C53 C -0.2649(3) 0.2740(3) 0.0778(3) 0.0432(9) Uani 1 1 d . . . . .
H53A H -0.239013 0.342471 0.106086 0.065 Uiso 1 1 calc R U . . .
H53B H -0.338299 0.267153 0.061655 0.065 Uiso 1 1 calc R U . . .
H53C H -0.227518 0.256226 0.033580 0.065 Uiso 1 1 calc R U . . .
C54 C -0.2891(3) 0.0989(3) 0.0858(2) 0.0383(8) Uani 1 1 d . . . . .
H54A H -0.252553 0.079968 0.041283 0.058 Uiso 1 1 calc R U . . .
H54B H -0.362763 0.091367 0.070277 0.058 Uiso 1 1 calc R U . . .
H54C H -0.277768 0.056560 0.118765 0.058 Uiso 1 1 calc R U . . .
C55 C 0.1271(2) 0.2067(3) 0.0892(2) 0.0307(7) Uani 1 1 d . . . . .
H55 H 0.194903 0.219264 0.120178 0.037 Uiso 1 1 calc R U . . .
C56 C 0.1307(4) 0.2794(4) 0.0418(3) 0.0606(14) Uani 1 1 d . . . . .
H56A H 0.066273 0.266242 0.008894 0.091 Uiso 1 1 calc R U . . .
H56B H 0.188296 0.272257 0.011207 0.091 Uiso 1 1 calc R U . . .
H56C H 0.139905 0.346736 0.074752 0.091 Uiso 1 1 calc R U . . .
C57 C 0.1111(3) 0.1012(3) 0.0392(2) 0.0357(7) Uani 1 1 d . . . . .
H57A H 0.112974 0.055445 0.070663 0.054 Uiso 1 1 calc R U . . .
H57B H 0.165805 0.093625 0.005957 0.054 Uiso 1 1 calc R U . . .
H57C H 0.044344 0.086698 0.008958 0.054 Uiso 1 1 calc R U . . .
C58 C 0.3904(2) 0.4796(2) 0.33863(17) 0.0221(5) Uani 1 1 d . . . . .
C59 C 0.4597(2) 0.5125(2) 0.29089(18) 0.0246(6) Uani 1 1 d . . . . .
C60 C 0.5201(2) 0.6071(2) 0.32014(18) 0.0262(6) Uani 1 1 d . . . . .
H60 H 0.572407 0.627222 0.291937 0.031 Uiso 1 1 calc R U . A 2
C61 C 0.5071(2) 0.6714(2) 0.38732(18) 0.0248(6) Uani 1 1 d . . . . .
C62 C 0.4247(2) 0.6431(2) 0.42731(18) 0.0266(6) Uani 1 1 d . . . . .
H62 H 0.411662 0.689516 0.475110 0.032 Uiso 0.9 1 calc R U P A 1
H62A H 0.420643 0.684840 0.479171 0.032 Uiso 0.1 1 calc R U P A 2
C63 C 0.3739(2) 0.5436(2) 0.40678(17) 0.0237(5) Uani 1 1 d . . . . .
C64 C 0.4847(3) 0.4421(3) 0.22047(19) 0.0328(7) Uani 1 1 d . . . . .
H64 H 0.423886 0.388784 0.201804 0.039 Uiso 1 1 calc R U . . .
C65 C 0.5067(4) 0.4901(3) 0.1575(2) 0.0459(9) Uani 1 1 d . . . . .
H65A H 0.448174 0.521231 0.145937 0.069 Uiso 1 1 calc R U . . .
H65B H 0.517599 0.439843 0.112683 0.069 Uiso 1 1 calc R U . . .
H65C H 0.568442 0.540243 0.173354 0.069 Uiso 1 1 calc R U . . .
C66 C 0.5764(4) 0.3938(4) 0.2388(3) 0.0531(11) Uani 1 1 d . . . . .
H66A H 0.636794 0.444825 0.258331 0.080 Uiso 1 1 calc R U . . .
H66B H 0.590848 0.347161 0.193156 0.080 Uiso 1 1 calc R U . . .
H66C H 0.560152 0.358703 0.276755 0.080 Uiso 1 1 calc R U . . .
C67 C 0.5771(3) 0.7700(2) 0.41978(19) 0.0293(6) Uani 1 1 d . . . . .
H67 H 0.533820 0.822965 0.422808 0.035 Uiso 1 1 calc R U . . .
C68 C 0.6643(3) 0.7906(3) 0.3734(2) 0.0399(8) Uani 1 1 d . . . . .
H68A H 0.710176 0.741692 0.371412 0.060 Uiso 1 1 calc R U . . .
H68B H 0.702900 0.856803 0.396555 0.060 Uiso 1 1 calc R U . . .
H68C H 0.635726 0.786747 0.322285 0.060 Uiso 1 1 calc R U . . .
C69 C 0.6209(4) 0.7771(3) 0.4997(2) 0.0483(10) Uani 1 1 d . . . . .
H69A H 0.564600 0.764532 0.529531 0.073 Uiso 1 1 calc R U . . .
H69B H 0.659706 0.843352 0.522523 0.073 Uiso 1 1 calc R U . . .
H69C H 0.666667 0.728136 0.498473 0.073 Uiso 1 1 calc R U . . .
C70 C 0.2987(3) 0.5114(3) 0.45749(19) 0.0301(6) Uani 1 1 d . . . . .
H70 H 0.267401 0.441237 0.433140 0.036 Uiso 1 1 calc R U . . .
C71 C 0.2122(4) 0.5724(5) 0.4676(4) 0.0677(17) Uani 1 1 d . . . . .
H71A H 0.240648 0.641363 0.492831 0.102 Uiso 1 1 calc R U . . .
H71B H 0.163203 0.546999 0.498195 0.102 Uiso 1 1 calc R U . . .
H71C H 0.176995 0.568088 0.418332 0.102 Uiso 1 1 calc R U . . .
C72 C 0.3541(3) 0.5160(3) 0.5339(2) 0.0426(9) Uani 1 1 d . . . . .
H72A H 0.408137 0.474665 0.526479 0.064 Uiso 1 1 calc R U . . .
H72B H 0.304822 0.491897 0.564824 0.064 Uiso 1 1 calc R U . . .
H72C H 0.384958 0.584320 0.559183 0.064 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 2.7509(8) . ?
Nd1 S2 2.7733(8) . ?
Nd1 C22 3.075(3) . ?
Nd1 C23 3.034(3) . ?
Nd1 C24 3.079(3) . ?
Nd1 C58 2.790(3) . ?
Nd1 C59 2.751(3) . ?
Nd1 C60 2.831(3) . ?
Nd1 C61 2.867(3) . ?
Nd1 C62 2.699(3) . ?
Nd1 C63 2.790(3) . ?
Nd1A S1 2.977(3) . ?
Nd1A S2 2.858(3) . ?
Nd1A C22 2.823(4) . ?
Nd1A C23 2.601(4) . ?
Nd1A C24 2.541(4) . ?
Nd1A C25 2.774(4) . ?
Nd1A C26 2.907(4) . ?
Nd1A C27 2.948(4) . ?
Nd1A C62 2.812(4) . ?
Nd1A C63 2.944(4) . ?
S1 C1 1.760(3) . ?
S2 C37 1.756(3) . ?
C1 C2 1.408(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.499(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(4) . ?
C6 C22 1.490(4) . ?
C7 C8 1.398(5) . ?
C7 C12 1.408(5) . ?
C8 C9 1.402(5) . ?
C8 C13 1.518(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(5) . ?
C10 C11 1.392(5) . ?
C10 C16 1.519(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C12 C19 1.527(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.543(6) . ?
C13 C15 1.524(6) . ?
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 1.508(5) . ?
C16 C18 1.509(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 1.511(6) . ?
C19 C21 1.516(5) . ?
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 1.407(4) . ?
C22 C27 1.410(4) . ?
C23 C24 1.409(4) . ?
C23 C28 1.514(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(5) . ?
C25 C26 1.395(5) . ?
C25 C31 1.527(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 C34 1.523(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.538(5) . ?
C28 C30 1.524(5) . ?
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 1.484(7) . ?
C31 C33 1.520(7) . ?
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 H34A 1.0000 . ?
C34 C35 1.567(8) . ?
C34 C35A 1.530(9) . ?
C34 C36 1.531(8) . ?
C34 C36A 1.471(11) . ?
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 C38 1.408(4) . ?
C37 C42 1.406(4) . ?
C38 C39 1.389(4) . ?
C38 C43 1.492(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(4) . ?
C42 C58 1.492(4) . ?
C43 C44 1.407(5) . ?
C43 C48 1.395(5) . ?
C44 C45 1.398(4) . ?
C44 C49 1.523(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(5) . ?
C46 C47 1.399(4) . ?
C46 C52 1.522(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(4) . ?
C48 C55 1.523(4) . ?
C49 H49 1.0000 . ?
C49 H49A 1.0000 . ?
C49 C50 1.532(6) . ?
C49 C50A 1.433(14) . ?
C49 C51 1.444(7) . ?
C49 C51A 1.774(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.528(5) . ?
C52 C54 1.519(5) . ?
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 1.516(6) . ?
C55 C57 1.524(5) . ?
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 1.430(4) . ?
C58 C63 1.403(4) . ?
C59 C60 1.418(4) . ?
C59 C64 1.513(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(5) . ?
C61 C62 1.427(4) . ?
C61 C67 1.522(4) . ?
C62 H62 1.0000 . ?
C62 H62A 1.0000 . ?
C62 C63 1.423(4) . ?
C63 C70 1.517(4) . ?
C64 H64 1.0000 . ?
C64 C65 1.520(5) . ?
C64 C66 1.533(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 1.523(5) . ?
C67 C69 1.527(5) . ?
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 1.520(6) . ?
C70 C72 1.531(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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 S2 139.96(3) . . ?
S1 Nd1 C22 63.07(6) . . ?
S1 Nd1 C23 75.64(6) . . ?
S1 Nd1 C24 102.27(6) . . ?
S1 Nd1 C58 119.66(6) . . ?
S1 Nd1 C59 91.23(7) . . ?
S1 Nd1 C60 69.54(7) . . ?
S1 Nd1 C61 73.48(6) . . ?
S1 Nd1 C63 124.82(6) . . ?
S2 Nd1 C22 105.86(6) . . ?
S2 Nd1 C23 112.36(6) . . ?
S2 Nd1 C24 91.99(7) . . ?
S2 Nd1 C58 66.25(6) . . ?
S2 Nd1 C60 110.66(7) . . ?
S2 Nd1 C61 126.31(6) . . ?
S2 Nd1 C63 80.78(6) . . ?
C22 Nd1 C24 46.46(8) . . ?
C23 Nd1 C22 26.62(8) . . ?
C23 Nd1 C24 26.64(8) . . ?
C58 Nd1 C22 170.95(8) . . ?
C58 Nd1 C23 159.14(9) . . ?
C58 Nd1 C24 135.36(9) . . ?
C58 Nd1 C60 51.14(9) . . ?
C58 Nd1 C61 60.05(8) . . ?
C58 Nd1 C63 29.13(9) . . ?
C59 Nd1 S2 81.28(7) . . ?
C59 Nd1 C22 148.19(9) . . ?
C59 Nd1 C23 165.73(9) . . ?
C59 Nd1 C24 165.18(9) . . ?
C59 Nd1 C58 29.89(9) . . ?
C59 Nd1 C60 29.40(9) . . ?
C59 Nd1 C61 51.97(9) . . ?
C59 Nd1 C63 52.77(9) . . ?
C60 Nd1 C22 132.60(8) . . ?
C60 Nd1 C23 136.86(9) . . ?
C60 Nd1 C24 153.40(9) . . ?
C60 Nd1 C61 28.00(9) . . ?
C61 Nd1 C22 127.69(8) . . ?
C61 Nd1 C23 117.37(9) . . ?
C61 Nd1 C24 126.05(9) . . ?
C62 Nd1 S1 100.10(7) . . ?
C62 Nd1 S2 110.65(7) . . ?
C62 Nd1 C22 136.27(9) . . ?
C62 Nd1 C23 113.57(9) . . ?
C62 Nd1 C24 108.32(9) . . ?
C62 Nd1 C58 52.75(9) . . ?
C62 Nd1 C59 62.63(10) . . ?
C62 Nd1 C60 51.49(10) . . ?
C62 Nd1 C61 29.51(9) . . ?
C62 Nd1 C63 30.00(9) . . ?
C63 Nd1 C22 157.81(9) . . ?
C63 Nd1 C23 131.22(9) . . ?
C63 Nd1 C24 113.27(9) . . ?
C63 Nd1 C60 59.62(9) . . ?
C63 Nd1 C61 51.62(9) . . ?
S2 Nd1A S1 125.64(11) . . ?
S2 Nd1A C26 64.66(9) . . ?
S2 Nd1A C27 82.49(10) . . ?
S2 Nd1A C63 76.80(9) . . ?
C22 Nd1A S1 63.61(8) . . ?
C22 Nd1A S2 110.58(12) . . ?
C22 Nd1A C26 49.75(10) . . ?
C22 Nd1A C27 28.18(9) . . ?
C22 Nd1A C63 172.60(14) . . ?
C23 Nd1A S1 78.86(10) . . ?
C23 Nd1A S2 124.24(12) . . ?
C23 Nd1A C22 29.71(10) . . ?
C23 Nd1A C25 54.24(11) . . ?
C23 Nd1A C26 60.36(11) . . ?
C23 Nd1A C27 51.68(11) . . ?
C23 Nd1A C62 124.91(15) . . ?
C23 Nd1A C63 146.06(16) . . ?
C24 Nd1A S1 110.62(12) . . ?
C24 Nd1A S2 102.48(11) . . ?
C24 Nd1A C22 53.50(11) . . ?
C24 Nd1A C23 31.77(11) . . ?
C24 Nd1A C25 30.14(11) . . ?
C24 Nd1A C26 51.38(12) . . ?
C24 Nd1A C27 60.70(12) . . ?
C24 Nd1A C62 122.24(15) . . ?
C24 Nd1A C63 126.59(15) . . ?
C25 Nd1A S1 124.29(13) . . ?
C25 Nd1A S2 73.06(9) . . ?
C25 Nd1A C22 60.80(11) . . ?
C25 Nd1A C26 28.30(10) . . ?
C25 Nd1A C27 50.62(11) . . ?
C25 Nd1A C62 137.14(15) . . ?
C25 Nd1A C63 123.61(13) . . ?
C26 Nd1A S1 105.47(12) . . ?
C26 Nd1A C27 27.52(9) . . ?
C26 Nd1A C63 137.17(12) . . ?
C27 Nd1A S1 78.01(10) . . ?
C62 Nd1A S1 92.36(10) . . ?
C62 Nd1A S2 105.08(11) . . ?
C62 Nd1A C22 144.11(13) . . ?
C62 Nd1A C26 162.17(14) . . ?
C62 Nd1A C27 170.17(13) . . ?
C62 Nd1A C63 28.51(9) . . ?
C63 Nd1A S1 112.05(10) . . ?
C63 Nd1A C27 159.11(13) . . ?
C1 S1 Nd1 118.43(11) . . ?
C1 S1 Nd1A 110.36(12) . . ?
C37 S2 Nd1 112.42(10) . . ?
C37 S2 Nd1A 118.68(12) . . ?
C2 C1 S1 119.6(2) . . ?
C6 C1 S1 121.2(2) . . ?
C6 C1 C2 119.2(3) . . ?
C1 C2 C7 119.8(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C7 120.5(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C22 119.6(3) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C22 120.6(3) . . ?
C8 C7 C2 120.3(3) . . ?
C8 C7 C12 120.3(3) . . ?
C12 C7 C2 119.3(3) . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 C13 121.3(3) . . ?
C9 C8 C13 120.0(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 C16 121.9(3) . . ?
C11 C10 C16 120.0(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C19 121.3(3) . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 C19 119.6(3) . . ?
C8 C13 H13 107.7 . . ?
C8 C13 C14 110.8(3) . . ?
C8 C13 C15 111.7(3) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 111.0(3) . . ?
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 106.9 . . ?
C17 C16 C10 111.0(3) . . ?
C17 C16 H16 106.9 . . ?
C17 C16 C18 112.3(4) . . ?
C18 C16 C10 112.4(3) . . ?
C18 C16 H16 106.9 . . ?
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 107.1 . . ?
C20 C19 C12 113.0(3) . . ?
C20 C19 H19 107.1 . . ?
C20 C19 C21 110.7(4) . . ?
C21 C19 C12 111.4(3) . . ?
C21 C19 H19 107.1 . . ?
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 . . ?
C6 C22 Nd1 117.50(19) . . ?
C6 C22 Nd1A 124.7(2) . . ?
C23 C22 Nd1 75.08(18) . . ?
C23 C22 Nd1A 66.39(18) . . ?
C23 C22 C6 119.7(3) . . ?
C23 C22 C27 119.9(3) . . ?
C27 C22 Nd1 78.94(17) . . ?
C27 C22 Nd1A 80.86(18) . . ?
C27 C22 C6 120.3(3) . . ?
C22 C23 Nd1 78.30(18) . . ?
C22 C23 Nd1A 83.9(2) . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 C28 121.7(3) . . ?
C24 C23 Nd1 78.45(19) . . ?
C24 C23 Nd1A 71.8(2) . . ?
C24 C23 C28 119.0(3) . . ?
C28 C23 Nd1 117.7(2) . . ?
C28 C23 Nd1A 118.4(2) . . ?
Nd1 C24 H24 113.0 . . ?
C23 C24 Nd1 74.91(19) . . ?
C23 C24 Nd1A 76.5(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 Nd1 83.2(2) . . ?
C25 C24 Nd1A 84.2(2) . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 Nd1A 65.70(19) . . ?
C24 C25 C31 121.9(3) . . ?
C26 C25 Nd1A 81.1(2) . . ?
C26 C25 C24 117.1(3) . . ?
C26 C25 C31 121.0(3) . . ?
C31 C25 Nd1A 123.6(2) . . ?
Nd1A C26 H26 124.7 . . ?
C25 C26 Nd1A 70.56(19) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 Nd1A 77.91(18) . . ?
C27 C26 C25 123.1(3) . . ?
C27 C26 H26 118.4 . . ?
C22 C27 Nd1A 70.96(17) . . ?
C22 C27 C34 121.1(3) . . ?
C26 C27 Nd1A 74.58(18) . . ?
C26 C27 C22 118.7(3) . . ?
C26 C27 C34 120.2(3) . . ?
C34 C27 Nd1A 128.9(2) . . ?
C23 C28 H28 107.7 . . ?
C23 C28 C29 108.4(3) . . ?
C23 C28 C30 114.3(3) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 110.8(3) . . ?
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 107.2 . . ?
C32 C31 C25 113.5(3) . . ?
C32 C31 H31 107.2 . . ?
C32 C31 C33 109.1(5) . . ?
C33 C31 C25 112.2(4) . . ?
C33 C31 H31 107.2 . . ?
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 . . ?
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 108.5 . . ?
C27 C34 H34A 107.2 . . ?
C27 C34 C35 112.9(4) . . ?
C27 C34 C35A 106.8(5) . . ?
C27 C34 C36 111.9(3) . . ?
C35 C34 H34 108.5 . . ?
C35A C34 H34A 107.2 . . ?
C36 C34 H34 108.5 . . ?
C36 C34 C35 106.5(5) . . ?
C36A C34 C27 114.7(5) . . ?
C36A C34 H34A 107.2 . . ?
C36A C34 C35A 113.3(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 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
C34 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 . . ?
C34 C36A H36D 109.5 . . ?
C34 C36A H36E 109.5 . . ?
C34 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C38 C37 S2 119.6(2) . . ?
C42 C37 S2 120.8(2) . . ?
C42 C37 C38 119.6(3) . . ?
C37 C38 C43 120.1(3) . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 C43 120.9(3) . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C58 119.2(3) . . ?
C41 C42 C37 119.8(3) . . ?
C41 C42 C58 121.1(3) . . ?
C44 C43 C38 118.9(3) . . ?
C48 C43 C38 121.5(3) . . ?
C48 C43 C44 119.6(3) . . ?
C43 C44 C49 120.9(3) . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 C49 119.9(3) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.1(3) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C47 117.9(3) . . ?
C45 C46 C52 120.5(3) . . ?
C47 C46 C52 121.6(3) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(3) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C47 119.6(3) . . ?
C43 C48 C55 120.9(3) . . ?
C47 C48 C55 119.5(3) . . ?
C44 C49 H49 106.9 . . ?
C44 C49 H49A 105.5 . . ?
C44 C49 C50 111.0(4) . . ?
C44 C49 C51A 113.4(6) . . ?
C50 C49 H49 106.9 . . ?
C50A C49 C44 122.6(7) . . ?
C50A C49 H49A 105.5 . . ?
C50A C49 C51A 103.1(9) . . ?
C51 C49 C44 110.8(4) . . ?
C51 C49 H49 106.9 . . ?
C51 C49 C50 113.8(4) . . ?
C51A C49 H49A 105.5 . . ?
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 C50A H50D 109.5 . . ?
C49 C50A H50E 109.5 . . ?
C49 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 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 . . ?
C49 C51A H51D 109.5 . . ?
C49 C51A H51E 109.5 . . ?
C49 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C46 C52 H52 107.5 . . ?
C46 C52 C53 111.8(3) . . ?
C53 C52 H52 107.5 . . ?
C54 C52 C46 111.5(3) . . ?
C54 C52 H52 107.5 . . ?
C54 C52 C53 110.9(3) . . ?
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 108.0 . . ?
C48 C55 C57 110.8(3) . . ?
C56 C55 C48 111.5(3) . . ?
C56 C55 H55 108.0 . . ?
C56 C55 C57 110.6(3) . . ?
C57 C55 H55 108.0 . . ?
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 . . ?
C42 C58 Nd1 121.26(18) . . ?
C59 C58 Nd1 73.56(16) . . ?
C59 C58 C42 119.1(3) . . ?
C63 C58 Nd1 75.44(17) . . ?
C63 C58 C42 120.1(3) . . ?
C63 C58 C59 120.8(3) . . ?
C58 C59 Nd1 76.54(16) . . ?
C58 C59 C64 121.3(3) . . ?
C60 C59 Nd1 78.42(17) . . ?
C60 C59 C58 116.8(3) . . ?
C60 C59 C64 120.6(3) . . ?
C64 C59 Nd1 125.6(2) . . ?
C59 C60 Nd1 72.19(17) . . ?
C59 C60 H60 118.3 . . ?
C61 C60 Nd1 77.48(18) . . ?
C61 C60 C59 123.5(3) . . ?
C61 C60 H60 118.3 . . ?
C60 C61 Nd1 74.53(17) . . ?
C60 C61 C62 118.0(3) . . ?
C60 C61 C67 122.4(3) . . ?
C62 C61 Nd1 68.70(17) . . ?
C62 C61 C67 119.6(3) . . ?
C67 C61 Nd1 127.8(2) . . ?
Nd1 C62 H62 119.7 . . ?
Nd1A C62 H62A 118.3 . . ?
C61 C62 Nd1 81.79(18) . . ?
C61 C62 Nd1A 89.99(19) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 H62A 118.3 . . ?
C63 C62 Nd1 78.53(18) . . ?
C63 C62 Nd1A 80.93(19) . . ?
C63 C62 C61 119.7(3) . . ?
C63 C62 H62 119.7 . . ?
C63 C62 H62A 118.3 . . ?
C58 C63 Nd1 75.43(17) . . ?
C58 C63 Nd1A 84.56(18) . . ?
C58 C63 C62 119.4(3) . . ?
C58 C63 C70 121.9(3) . . ?
C62 C63 Nd1 71.47(17) . . ?
C62 C63 Nd1A 70.56(18) . . ?
C62 C63 C70 118.7(3) . . ?
C70 C63 Nd1 121.3(2) . . ?
C70 C63 Nd1A 111.9(2) . . ?
C59 C64 H64 107.8 . . ?
C59 C64 C65 113.7(3) . . ?
C59 C64 C66 110.1(3) . . ?
C65 C64 H64 107.8 . . ?
C65 C64 C66 109.5(3) . . ?
C66 C64 H64 107.8 . . ?
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 . . ?
C61 C67 C68 114.8(3) . . ?
C61 C67 C69 109.6(3) . . ?
C68 C67 H67 107.5 . . ?
C68 C67 C69 109.8(3) . . ?
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 107.8 . . ?
C63 C70 C71 111.9(3) . . ?
C63 C70 C72 110.8(3) . . ?
C71 C70 H70 107.8 . . ?
C71 C70 C72 110.5(4) . . ?
C72 C70 H70 107.8 . . ?
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 . . ?

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 179.2(2) . . . . ?
Nd1 S1 C1 C6 0.6(3) . . . . ?
Nd1 S2 C37 C38 176.6(2) . . . . ?
Nd1 S2 C37 C42 -2.9(3) . . . . ?
Nd1 C22 C23 C24 -69.6(3) . . . . ?
Nd1 C22 C23 C28 115.4(3) . . . . ?
Nd1 C22 C27 C26 68.9(3) . . . . ?
Nd1 C22 C27 C34 -115.0(3) . . . . ?
Nd1 C23 C24 C25 -71.8(3) . . . . ?
Nd1 C23 C28 C29 -168.8(2) . . . . ?
Nd1 C23 C28 C30 -44.7(4) . . . . ?
Nd1 C24 C25 C26 -62.5(3) . . . . ?
Nd1 C24 C25 C31 118.3(3) . . . . ?
Nd1 C58 C59 C60 69.4(2) . . . . ?
Nd1 C58 C59 C64 -123.8(3) . . . . ?
Nd1 C58 C63 C62 -58.5(3) . . . . ?
Nd1 C58 C63 C70 118.0(3) . . . . ?
Nd1 C59 C60 C61 60.9(3) . . . . ?
Nd1 C59 C64 C65 52.3(4) . . . . ?
Nd1 C59 C64 C66 175.5(3) . . . . ?
Nd1 C60 C61 C62 55.0(3) . . . . ?
Nd1 C60 C61 C67 -125.3(3) . . . . ?
Nd1 C61 C62 C63 71.7(3) . . . . ?
Nd1 C61 C67 C68 -96.9(3) . . . . ?
Nd1 C61 C67 C69 139.0(3) . . . . ?
Nd1 C62 C63 C58 60.5(3) . . . . ?
Nd1 C62 C63 C70 -116.1(3) . . . . ?
Nd1 C63 C70 C71 -26.5(4) . . . . ?
Nd1 C63 C70 C72 -150.3(3) . . . . ?
Nd1A S1 C1 C2 172.4(2) . . . . ?
Nd1A S1 C1 C6 -6.2(3) . . . . ?
Nd1A S2 C37 C38 166.3(2) . . . . ?
Nd1A S2 C37 C42 -13.2(3) . . . . ?
Nd1A C22 C23 C24 -65.2(3) . . . . ?
Nd1A C22 C23 C28 119.8(3) . . . . ?
Nd1A C22 C27 C26 59.4(3) . . . . ?
Nd1A C22 C27 C34 -124.6(3) . . . . ?
Nd1A C23 C24 C25 -74.2(3) . . . . ?
Nd1A C23 C28 C29 -160.8(3) . . . . ?
Nd1A C23 C28 C30 -36.7(4) . . . . ?
Nd1A C24 C25 C26 -65.1(3) . . . . ?
Nd1A C24 C25 C31 115.7(3) . . . . ?
Nd1A C25 C26 C27 -60.3(3) . . . . ?
Nd1A C25 C31 C32 105.9(5) . . . . ?
Nd1A C25 C31 C33 -129.8(4) . . . . ?
Nd1A C26 C27 C22 -57.5(3) . . . . ?
Nd1A C26 C27 C34 126.4(3) . . . . ?
Nd1A C27 C34 C35A 169.9(4) . . . . ?
Nd1A C27 C34 C36A 43.4(6) . . . . ?
Nd1A C62 C63 C58 71.7(3) . . . . ?
Nd1A C62 C63 C70 -104.9(3) . . . . ?
Nd1A C63 C70 C71 -20.9(4) . . . . ?
Nd1A C63 C70 C72 -144.6(3) . . . . ?
S1 C1 C2 C3 179.0(3) . . . . ?
S1 C1 C2 C7 -2.5(4) . . . . ?
S1 C1 C6 C5 -178.7(3) . . . . ?
S1 C1 C6 C22 2.4(4) . . . . ?
S2 C37 C38 C39 174.5(3) . . . . ?
S2 C37 C38 C43 -8.3(4) . . . . ?
S2 C37 C42 C41 -176.1(3) . . . . ?
S2 C37 C42 C58 4.2(4) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C1 C2 C7 C8 84.7(4) . . . . ?
C1 C2 C7 C12 -92.7(4) . . . . ?
C1 C6 C22 Nd1 -3.9(4) . . . . ?
C1 C6 C22 Nd1A 3.4(4) . . . . ?
C1 C6 C22 C23 83.9(4) . . . . ?
C1 C6 C22 C27 -97.0(4) . . . . ?
C2 C1 C6 C5 2.7(5) . . . . ?
C2 C1 C6 C22 -176.2(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C2 C7 C8 C9 -175.4(3) . . . . ?
C2 C7 C8 C13 4.3(5) . . . . ?
C2 C7 C12 C11 174.9(3) . . . . ?
C2 C7 C12 C19 -2.9(5) . . . . ?
C3 C2 C7 C8 -96.8(4) . . . . ?
C3 C2 C7 C12 85.8(4) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C4 C5 C6 C22 177.5(3) . . . . ?
C5 C6 C22 Nd1 177.2(3) . . . . ?
C5 C6 C22 Nd1A -175.4(3) . . . . ?
C5 C6 C22 C23 -95.0(4) . . . . ?
C5 C6 C22 C27 84.1(4) . . . . ?
C6 C1 C2 C3 -2.3(5) . . . . ?
C6 C1 C2 C7 176.1(3) . . . . ?
C6 C22 C23 Nd1 -113.5(3) . . . . ?
C6 C22 C23 Nd1A -117.8(3) . . . . ?
C6 C22 C23 C24 177.0(3) . . . . ?
C6 C22 C23 C28 2.0(5) . . . . ?
C6 C22 C27 Nd1A 125.1(3) . . . . ?
C6 C22 C27 C26 -175.5(3) . . . . ?
C6 C22 C27 C34 0.5(4) . . . . ?
C7 C2 C3 C4 -177.8(3) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C7 C8 C13 C14 107.2(4) . . . . ?
C7 C8 C13 C15 -128.5(4) . . . . ?
C7 C12 C19 C20 -132.4(4) . . . . ?
C7 C12 C19 C21 102.1(4) . . . . ?
C8 C7 C12 C11 -2.5(5) . . . . ?
C8 C7 C12 C19 179.7(3) . . . . ?
C8 C9 C10 C11 -3.0(5) . . . . ?
C8 C9 C10 C16 178.5(3) . . . . ?
C9 C8 C13 C14 -73.1(5) . . . . ?
C9 C8 C13 C15 51.2(5) . . . . ?
C9 C10 C11 C12 2.4(5) . . . . ?
C9 C10 C16 C17 75.3(4) . . . . ?
C9 C10 C16 C18 -51.5(5) . . . . ?
C10 C11 C12 C7 0.3(5) . . . . ?
C10 C11 C12 C19 178.1(3) . . . . ?
C11 C10 C16 C17 -103.2(4) . . . . ?
C11 C10 C16 C18 130.0(4) . . . . ?
C11 C12 C19 C20 49.8(5) . . . . ?
C11 C12 C19 C21 -75.6(4) . . . . ?
C12 C7 C8 C9 2.0(5) . . . . ?
C12 C7 C8 C13 -178.4(3) . . . . ?
C13 C8 C9 C10 -178.8(3) . . . . ?
C16 C10 C11 C12 -179.0(3) . . . . ?
C22 C23 C24 Nd1 69.5(3) . . . . ?
C22 C23 C24 Nd1A 71.9(3) . . . . ?
C22 C23 C24 C25 -2.3(5) . . . . ?
C22 C23 C28 C29 98.1(4) . . . . ?
C22 C23 C28 C30 -137.8(3) . . . . ?
C22 C27 C34 C35 -149.2(4) . . . . ?
C22 C27 C34 C35A -100.4(5) . . . . ?
C22 C27 C34 C36 90.7(5) . . . . ?
C22 C27 C34 C36A 133.2(6) . . . . ?
C23 C22 C27 Nd1A -55.9(3) . . . . ?
C23 C22 C27 C26 3.5(4) . . . . ?
C23 C22 C27 C34 179.5(3) . . . . ?
C23 C24 C25 Nd1A 70.1(3) . . . . ?
C23 C24 C25 C26 5.0(5) . . . . ?
C23 C24 C25 C31 -174.2(3) . . . . ?
C24 C23 C28 C29 -76.9(4) . . . . ?
C24 C23 C28 C30 47.2(4) . . . . ?
C24 C25 C26 Nd1A 56.8(3) . . . . ?
C24 C25 C26 C27 -3.5(5) . . . . ?
C24 C25 C31 C32 25.6(6) . . . . ?
C24 C25 C31 C33 149.9(5) . . . . ?
C25 C26 C27 Nd1A 56.9(3) . . . . ?
C25 C26 C27 C22 -0.7(5) . . . . ?
C25 C26 C27 C34 -176.8(3) . . . . ?
C26 C25 C31 C32 -153.5(5) . . . . ?
C26 C25 C31 C33 -29.3(6) . . . . ?
C26 C27 C34 C35 26.8(5) . . . . ?
C26 C27 C34 C35A 75.7(5) . . . . ?
C26 C27 C34 C36 -93.3(5) . . . . ?
C26 C27 C34 C36A -50.8(6) . . . . ?
C27 C22 C23 Nd1 67.5(3) . . . . ?
C27 C22 C23 Nd1A 63.2(3) . . . . ?
C27 C22 C23 C24 -2.0(5) . . . . ?
C27 C22 C23 C28 -177.0(3) . . . . ?
C28 C23 C24 Nd1 -115.4(3) . . . . ?
C28 C23 C24 Nd1A -113.0(3) . . . . ?
C28 C23 C24 C25 172.8(3) . . . . ?
C31 C25 C26 Nd1A -124.0(3) . . . . ?
C31 C25 C26 C27 175.7(3) . . . . ?
C37 C38 C39 C40 3.3(5) . . . . ?
C37 C38 C43 C44 -88.7(4) . . . . ?
C37 C38 C43 C48 90.1(4) . . . . ?
C37 C42 C58 Nd1 -3.5(4) . . . . ?
C37 C42 C58 C59 -91.1(4) . . . . ?
C37 C42 C58 C63 87.3(4) . . . . ?
C38 C37 C42 C41 4.3(5) . . . . ?
C38 C37 C42 C58 -175.3(3) . . . . ?
C38 C39 C40 C41 1.0(6) . . . . ?
C38 C43 C44 C45 178.0(3) . . . . ?
C38 C43 C44 C49 -2.5(5) . . . . ?
C38 C43 C48 C47 -178.1(3) . . . . ?
C38 C43 C48 C55 2.1(5) . . . . ?
C39 C38 C43 C44 88.4(4) . . . . ?
C39 C38 C43 C48 -92.8(4) . . . . ?
C39 C40 C41 C42 -2.7(6) . . . . ?
C40 C41 C42 C37 0.0(5) . . . . ?
C40 C41 C42 C58 179.7(3) . . . . ?
C41 C42 C58 Nd1 176.9(2) . . . . ?
C41 C42 C58 C59 89.3(4) . . . . ?
C41 C42 C58 C63 -92.4(4) . . . . ?
C42 C37 C38 C39 -5.9(5) . . . . ?
C42 C37 C38 C43 171.2(3) . . . . ?
C42 C58 C59 Nd1 117.1(2) . . . . ?
C42 C58 C59 C60 -173.6(3) . . . . ?
C42 C58 C59 C64 -6.7(4) . . . . ?
C42 C58 C63 Nd1 -118.0(3) . . . . ?
C42 C58 C63 Nd1A -112.4(2) . . . . ?
C42 C58 C63 C62 -176.4(3) . . . . ?
C42 C58 C63 C70 0.0(4) . . . . ?
C43 C38 C39 C40 -173.8(3) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C43 C44 C49 C50 138.6(4) . . . . ?
C43 C44 C49 C50A 105.6(8) . . . . ?
C43 C44 C49 C51 -93.9(5) . . . . ?
C43 C44 C49 C51A -129.7(9) . . . . ?
C43 C48 C55 C56 -119.1(4) . . . . ?
C43 C48 C55 C57 117.4(3) . . . . ?
C44 C43 C48 C47 0.7(5) . . . . ?
C44 C43 C48 C55 -179.1(3) . . . . ?
C44 C45 C46 C47 0.9(5) . . . . ?
C44 C45 C46 C52 180.0(3) . . . . ?
C45 C44 C49 C50 -41.9(5) . . . . ?
C45 C44 C49 C50A -74.9(9) . . . . ?
C45 C44 C49 C51 85.6(5) . . . . ?
C45 C44 C49 C51A 49.7(9) . . . . ?
C45 C46 C47 C48 -0.9(5) . . . . ?
C45 C46 C52 C53 123.7(4) . . . . ?
C45 C46 C52 C54 -111.5(4) . . . . ?
C46 C47 C48 C43 0.2(5) . . . . ?
C46 C47 C48 C55 179.9(3) . . . . ?
C47 C46 C52 C53 -57.1(4) . . . . ?
C47 C46 C52 C54 67.6(4) . . . . ?
C47 C48 C55 C56 61.2(5) . . . . ?
C47 C48 C55 C57 -62.4(4) . . . . ?
C48 C43 C44 C45 -0.8(5) . . . . ?
C48 C43 C44 C49 178.7(3) . . . . ?
C49 C44 C45 C46 -179.5(3) . . . . ?
C52 C46 C47 C48 179.9(3) . . . . ?
C58 C59 C60 Nd1 -68.3(2) . . . . ?
C58 C59 C60 C61 -7.3(4) . . . . ?
C58 C59 C64 C65 148.0(3) . . . . ?
C58 C59 C64 C66 -88.7(4) . . . . ?
C58 C63 C70 C71 -118.3(4) . . . . ?
C58 C63 C70 C72 118.0(4) . . . . ?
C59 C58 C63 Nd1 60.3(2) . . . . ?
C59 C58 C63 Nd1A 65.9(3) . . . . ?
C59 C58 C63 C62 1.9(4) . . . . ?
C59 C58 C63 C70 178.3(3) . . . . ?
C59 C60 C61 Nd1 -58.5(3) . . . . ?
C59 C60 C61 C62 -3.5(5) . . . . ?
C59 C60 C61 C67 176.2(3) . . . . ?
C60 C59 C64 C65 -45.6(4) . . . . ?
C60 C59 C64 C66 77.7(4) . . . . ?
C60 C61 C62 Nd1 -57.9(3) . . . . ?
C60 C61 C62 Nd1A -65.7(3) . . . . ?
C60 C61 C62 C63 13.8(4) . . . . ?
C60 C61 C67 C68 -1.6(5) . . . . ?
C60 C61 C67 C69 -125.6(4) . . . . ?
C61 C62 C63 Nd1 -73.5(3) . . . . ?
C61 C62 C63 Nd1A -84.8(3) . . . . ?
C61 C62 C63 C58 -13.1(4) . . . . ?
C61 C62 C63 C70 170.3(3) . . . . ?
C62 C61 C67 C68 178.2(3) . . . . ?
C62 C61 C67 C69 54.1(4) . . . . ?
C62 C63 C70 C71 58.2(5) . . . . ?
C62 C63 C70 C72 -65.5(4) . . . . ?
C63 C58 C59 Nd1 -61.3(3) . . . . ?
C63 C58 C59 C60 8.1(4) . . . . ?
C63 C58 C59 C64 175.0(3) . . . . ?
C64 C59 C60 Nd1 124.7(3) . . . . ?
C64 C59 C60 C61 -174.3(3) . . . . ?
C67 C61 C62 Nd1 122.4(3) . . . . ?
C67 C61 C62 Nd1A 114.6(3) . . . . ?
C67 C61 C62 C63 -165.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9089(14)
2 0.0508(11)
3 0.0403(9)

_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_kgb45
_database_code_depnum_ccdc_archive 'CCDC 2296619'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)

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

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

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H98 I La S2'
_chemical_formula_sum            'C72 H98 I La S2'
_chemical_formula_weight         1293.43
_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'
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      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                   13.2786(13)
_cell_length_b                   14.2335(14)
_cell_length_c                   18.6780(19)
_cell_angle_alpha                102.710(2)
_cell_angle_beta                 94.255(2)
_cell_angle_gamma                99.004(2)
_cell_volume                     3379.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8749
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.8648.
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    1.271
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
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 0.0650
-1.00 0.00 1.00 0.0740
1.00 0.00 -1.00 0.0530
1.00 -1.00 -2.00 0.0370
-1.00 1.00 2.00 0.0690
1.00 -3.00 0.00 0.0460
-1.00 3.00 0.00 0.0420
-2.00 1.00 1.00 0.0490
2.00 -1.00 -1.00 0.0610
-1.00 2.00 -3.00 0.0320
1.00 -2.00 3.00 0.0810
3.00 0.00 -1.00 0.0810
1.00 1.00 3.00 0.0800
-1.00 3.00 -3.00 0.0200

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72180
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.621
_diffrn_reflns_theta_min         1.490
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_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                11152
_reflns_number_total             19933
_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_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         19933
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      0.953
_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)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1099
_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, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C44 \\sim C44A \\sim C45 \\sim C45A \\sim C46 \\sim C46A \\sim C47 \\sim C47A
\\sim C48 \\sim C48A \\sim C49 \\sim C49A \\sim C50 \\sim C50A \\sim C51 \\sim
C51A \\sim C52 \\sim C52A \\sim C53 \\sim C54 \\sim C54A \\sim C55 \\sim C55A
\\sim C56 \\sim C56A \\sim C57 \\sim C57A: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
3. Others
 Fixed Sof: C44(0.6) C44A(0.4) C45(0.6) H45(0.6) C45A(0.4) H45A(0.4) C46(0.6)
 C46A(0.4) C47(0.6) H47(0.6) C47A(0.4) H47A(0.4) C48(0.6) C48A(0.4) C49(0.6)
 H49(0.6) C49A(0.4) H49A(0.4) C50(0.4) H50A(0.4) H50B(0.4) H50C(0.4) C50A(0.6)
 H50D(0.6) H50E(0.6) H50F(0.6) C51(0.6) H51A(0.6) H51B(0.6) H51C(0.6) C51A(0.4)
 H51D(0.4) H51E(0.4) H51F(0.4) C52(0.6) H52(0.6) C52A(0.4) H52A(0.4) H53A(0.6)
 H53B(0.6) H53C(0.6) H53D(0.4) H53E(0.4) H53F(0.4) C54(0.6) H54A(0.6) H54B(0.6)
 H54C(0.6) C54A(0.4) H54D(0.4) H54E(0.4) H54F(0.4) C55(0.6) H55(0.6) C55A(0.4)
 H55A(0.4) C56(0.6) H56A(0.6) H56B(0.6) H56C(0.6) C56A(0.4) H56D(0.4) H56E(0.4)
 H56F(0.4) C57(0.6) H57A(0.6) H57B(0.6) H57C(0.6) C57A(0.4) H57D(0.4) H57E(0.4)
 H57F(0.4)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34), C49(H49),
 C49A(H49A), C52(H52), C52A(H52A), C55(H55), C55A(H55A), 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), C45A(H45A), C47(H47), C47A(H47A), C60(H60),
 C62(H62)
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), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C50(H50A,H50B,H50C), C50A(H50D,H50E,H50F), C51(H51A,H51B,
 H51C), C51A(H51D,H51E,H51F), C53(H53A,H53B,H53C), C53(H53D,H53E,H53F),
 C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F), C56(H56A,H56B,H56C), C56A(H56D,H56E,
 H56F), C57(H57A,H57B,H57C), C57A(H57D,H57E,H57F), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C)
;
_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 0.27743(2) 0.64802(2) 0.31592(2) 0.01890(6) Uani 1 1 d . . . . .
I1 I 0.24022(2) 0.74720(2) 0.47585(2) 0.02973(8) Uani 1 1 d . . . . .
S1 S 0.41210(8) 0.75641(7) 0.24131(6) 0.0227(2) Uani 1 1 d . . . . .
S2 S 0.17101(8) 0.45553(7) 0.25756(6) 0.0225(2) Uani 1 1 d . . . . .
C1 C 0.3652(3) 0.8423(3) 0.1981(2) 0.0185(8) Uani 1 1 d . . . . .
C2 C 0.4343(3) 0.9075(3) 0.1710(2) 0.0224(9) Uani 1 1 d . . . . .
C3 C 0.3968(3) 0.9743(3) 0.1360(2) 0.0257(9) Uani 1 1 d . . . . .
H3 H 0.443334 1.018154 0.117282 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2929(3) 0.9777(3) 0.1282(2) 0.0277(10) Uani 1 1 d . . . . .
H4 H 0.268378 1.023797 0.104622 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2249(3) 0.9128(3) 0.1553(2) 0.0249(9) Uani 1 1 d . . . . .
H5 H 0.153502 0.913953 0.149378 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2602(3) 0.8466(3) 0.1908(2) 0.0194(8) Uani 1 1 d . . . . .
C7 C 0.5469(3) 0.9072(3) 0.1796(2) 0.0214(9) Uani 1 1 d . . . . .
C8 C 0.5905(3) 0.8499(3) 0.1236(2) 0.0241(9) Uani 1 1 d . . . . .
C9 C 0.6952(3) 0.8455(3) 0.1345(2) 0.0239(9) Uani 1 1 d . . . . .
H9 H 0.724846 0.805948 0.096891 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7566(3) 0.8975(3) 0.1987(2) 0.0288(10) Uani 1 1 d . . . . .
C11 C 0.7115(3) 0.9575(3) 0.2513(2) 0.0299(10) Uani 1 1 d . . . . .
H11 H 0.753094 0.995797 0.294652 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6076(3) 0.9638(3) 0.2430(2) 0.0242(9) Uani 1 1 d . . . . .
C13 C 0.5280(3) 0.7915(3) 0.0517(2) 0.0265(9) Uani 1 1 d . . . . .
H13 H 0.455869 0.803324 0.053982 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5253(4) 0.6818(3) 0.0418(3) 0.0427(13) Uani 1 1 d . . . . .
H14A H 0.594755 0.667591 0.037679 0.064 Uiso 1 1 calc R U . . .
H14B H 0.480384 0.646227 -0.003107 0.064 Uiso 1 1 calc R U . . .
H14C H 0.498911 0.661042 0.084608 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5681(4) 0.8271(3) -0.0140(2) 0.0379(12) Uani 1 1 d . . . . .
H15A H 0.570002 0.897832 -0.005670 0.057 Uiso 1 1 calc R U . . .
H15B H 0.522680 0.793406 -0.059064 0.057 Uiso 1 1 calc R U . . .
H15C H 0.637463 0.813032 -0.019257 0.057 Uiso 1 1 calc R U . . .
C16 C 0.8702(3) 0.8941(3) 0.2111(3) 0.0349(11) Uani 1 1 d . . . . .
H16 H 0.887782 0.899555 0.265082 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8987(4) 0.7988(4) 0.1695(3) 0.0495(14) Uani 1 1 d . . . . .
H17A H 0.852196 0.743202 0.178702 0.074 Uiso 1 1 calc R U . . .
H17B H 0.969471 0.795930 0.186668 0.074 Uiso 1 1 calc R U . . .
H17C H 0.892763 0.796208 0.116490 0.074 Uiso 1 1 calc R U . . .
C18 C 0.9348(3) 0.9792(3) 0.1915(3) 0.0433(13) Uani 1 1 d . . . . .
H18A H 0.921972 0.974132 0.138311 0.065 Uiso 1 1 calc R U . . .
H18B H 1.007489 0.978699 0.204636 0.065 Uiso 1 1 calc R U . . .
H18C H 0.916981 1.040420 0.218721 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5641(3) 1.0319(3) 0.3025(2) 0.0302(10) Uani 1 1 d . . . . .
H19 H 0.487782 1.017426 0.290583 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5991(4) 1.1385(3) 0.3023(3) 0.0473(13) Uani 1 1 d . . . . .
H20A H 0.674141 1.154517 0.311147 0.071 Uiso 1 1 calc R U . . .
H20B H 0.569612 1.180054 0.341362 0.071 Uiso 1 1 calc R U . . .
H20C H 0.576121 1.149738 0.254313 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5876(5) 1.0146(4) 0.3788(3) 0.0612(18) Uani 1 1 d . . . . .
H21A H 0.564063 0.945502 0.377815 0.092 Uiso 1 1 calc R U . . .
H21B H 0.552107 1.055415 0.414244 0.092 Uiso 1 1 calc R U . . .
H21C H 0.661739 1.031726 0.393615 0.092 Uiso 1 1 calc R U . . .
C22 C 0.1870(3) 0.7796(3) 0.2215(2) 0.0179(8) Uani 1 1 d . . . . .
C23 C 0.1522(3) 0.8138(3) 0.2906(2) 0.0232(9) Uani 1 1 d . . . . .
C24 C 0.0827(3) 0.7488(3) 0.3172(2) 0.0258(9) Uani 1 1 d . . . . .
H24 H 0.060466 0.770823 0.364220 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0451(3) 0.6537(3) 0.2779(2) 0.0233(9) Uani 1 1 d . . . . .
C26 C 0.0797(3) 0.6223(3) 0.2095(2) 0.0225(9) Uani 1 1 d . . . . .
H26 H 0.054991 0.557232 0.181852 0.027 Uiso 1 1 calc R U . . .
C27 C 0.1496(3) 0.6836(3) 0.1806(2) 0.0192(8) Uani 1 1 d . . . . .
C28 C 0.1822(3) 0.9213(3) 0.3322(2) 0.0295(10) Uani 1 1 d . . . . .
H28 H 0.177415 0.960346 0.294071 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1097(4) 0.9557(3) 0.3882(3) 0.0420(12) Uani 1 1 d . . . . .
H29A H 0.039337 0.941815 0.363659 0.063 Uiso 1 1 calc R U . . .
H29B H 0.130103 1.026282 0.408939 0.063 Uiso 1 1 calc R U . . .
H29C H 0.112975 0.921096 0.428043 0.063 Uiso 1 1 calc R U . . .
C30 C 0.2937(3) 0.9488(3) 0.3683(2) 0.0336(11) Uani 1 1 d . . . . .
H30A H 0.301395 0.916844 0.409288 0.050 Uiso 1 1 calc R U . . .
H30B H 0.311437 1.019912 0.386925 0.050 Uiso 1 1 calc R U . . .
H30C H 0.339399 0.927098 0.331587 0.050 Uiso 1 1 calc R U . . .
C31 C -0.0369(3) 0.5844(3) 0.3042(3) 0.0315(10) Uani 1 1 d . . . . .
H31 H -0.011684 0.521198 0.301140 0.038 Uiso 1 1 calc R U . . .
C32 C -0.1370(4) 0.5628(5) 0.2526(3) 0.080(2) Uani 1 1 d . . . . .
H32A H -0.164287 0.623355 0.254962 0.120 Uiso 1 1 calc R U . . .
H32B H -0.187057 0.514935 0.267940 0.120 Uiso 1 1 calc R U . . .
H32C H -0.123704 0.536172 0.201860 0.120 Uiso 1 1 calc R U . . .
C33 C -0.0586(4) 0.6206(4) 0.3824(3) 0.0603(17) Uani 1 1 d . . . . .
H33A H 0.005149 0.633541 0.415662 0.091 Uiso 1 1 calc R U . . .
H33B H -0.108505 0.570853 0.395826 0.091 Uiso 1 1 calc R U . . .
H33C H -0.086639 0.681105 0.386568 0.091 Uiso 1 1 calc R U . . .
C34 C 0.1718(3) 0.6512(3) 0.1010(2) 0.0215(9) Uani 1 1 d . . . . .
H34 H 0.236160 0.693826 0.094408 0.026 Uiso 1 1 calc R U . . .
C35 C 0.0838(4) 0.6674(3) 0.0500(2) 0.0370(11) Uani 1 1 d . . . . .
H35A H 0.019379 0.628462 0.057233 0.055 Uiso 1 1 calc R U . . .
H35B H 0.097405 0.647316 -0.001522 0.055 Uiso 1 1 calc R U . . .
H35C H 0.078449 0.736907 0.061560 0.055 Uiso 1 1 calc R U . . .
C36 C 0.1869(4) 0.5447(3) 0.0792(2) 0.0352(11) Uani 1 1 d . . . . .
H36A H 0.236526 0.532493 0.116059 0.053 Uiso 1 1 calc R U . . .
H36B H 0.212629 0.532244 0.030762 0.053 Uiso 1 1 calc R U . . .
H36C H 0.121153 0.501157 0.076703 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2218(3) 0.3570(3) 0.2805(2) 0.0197(8) Uani 1 1 d . . . . .
C38 C 0.1651(3) 0.2615(3) 0.2581(2) 0.0213(9) Uani 1 1 d . . . . .
C39 C 0.2076(3) 0.1848(3) 0.2746(2) 0.0266(10) Uani 1 1 d . . . . .
H39 H 0.169558 0.120143 0.259321 0.032 Uiso 1 1 calc R U . . .
C40 C 0.3047(3) 0.2005(3) 0.3128(2) 0.0311(10) Uani 1 1 d . . . . .
H40 H 0.333154 0.146912 0.322806 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3596(3) 0.2945(3) 0.3361(2) 0.0252(9) Uani 1 1 d . . . . .
H41 H 0.425522 0.305673 0.363153 0.030 Uiso 1 1 calc R U . . .
C42 C 0.3192(3) 0.3727(3) 0.3204(2) 0.0205(9) Uani 1 1 d . . . . .
C43 C 0.0589(3) 0.2424(3) 0.2186(3) 0.0290(10) Uani 1 1 d . . . . .
C44 C 0.0393(10) 0.2142(10) 0.1474(6) 0.0233(16) Uani 0.6 1 d . U P A 1
C44A C 0.0534(16) 0.2071(16) 0.1328(9) 0.0224(17) Uani 0.4 1 d . U P A 2
C45 C -0.0627(7) 0.2032(7) 0.1156(5) 0.0276(13) Uani 0.6 1 d . U P A 1
H45 H -0.076771 0.185618 0.063327 0.033 Uiso 0.6 1 calc R U P A 1
C45A C -0.0432(9) 0.1907(10) 0.0919(7) 0.0232(15) Uani 0.4 1 d . U P A 2
H45A H -0.048158 0.168351 0.039694 0.028 Uiso 0.4 1 calc R U P A 2
C46 C -0.1425(6) 0.2168(6) 0.1572(6) 0.0293(12) Uani 0.6 1 d . U P A 1
C46A C -0.1302(10) 0.2055(9) 0.1238(7) 0.0271(13) Uani 0.4 1 d . U P A 2
C47 C -0.1200(6) 0.2430(6) 0.2329(5) 0.0294(13) Uani 0.6 1 d . U P A 1
H47 H -0.174115 0.253687 0.262595 0.035 Uiso 0.6 1 calc R U P A 1
C47A C -0.1242(10) 0.2334(10) 0.1990(8) 0.0270(14) Uani 0.4 1 d . U P A 2
H47A H -0.185590 0.239578 0.221370 0.032 Uiso 0.4 1 calc R U P A 2
C48 C -0.0225(10) 0.2540(10) 0.2670(5) 0.0300(15) Uani 0.6 1 d . U P A 1
C48A C -0.0284(16) 0.2539(15) 0.2456(8) 0.0291(16) Uani 0.4 1 d . U P A 2
C49 C 0.1248(8) 0.1995(12) 0.0976(9) 0.0239(17) Uani 0.6 1 d . U P A 1
H49 H 0.182012 0.193465 0.133366 0.029 Uiso 0.6 1 calc R U P A 1
C49A C 0.1477(13) 0.1958(18) 0.0939(14) 0.0240(18) Uani 0.4 1 d . U P A 2
H49A H 0.211632 0.190027 0.123116 0.029 Uiso 0.4 1 calc R U P A 2
C50 C 0.0907(10) 0.1064(16) 0.0377(12) 0.028(3) Uani 0.4 1 d . U P A 2
H50A H 0.067327 0.054703 0.062811 0.042 Uiso 0.4 1 calc R U P A 2
H50B H 0.136643 0.083182 0.001617 0.042 Uiso 0.4 1 calc R U P A 2
H50C H 0.031377 0.123343 0.012207 0.042 Uiso 0.4 1 calc R U P A 2
C50A C 0.1236(7) 0.1052(10) 0.0306(8) 0.032(2) Uani 0.6 1 d . U P A 1
H50D H 0.074871 0.106915 -0.010944 0.047 Uiso 0.6 1 calc R U P A 1
H50E H 0.102839 0.045211 0.047423 0.047 Uiso 0.6 1 calc R U P A 1
H50F H 0.192409 0.106269 0.014713 0.047 Uiso 0.6 1 calc R U P A 1
C51 C 0.1765(8) 0.2893(13) 0.0661(10) 0.027(2) Uani 0.6 1 d . U P A 1
H51A H 0.240595 0.275273 0.046868 0.040 Uiso 0.6 1 calc R U P A 1
H51B H 0.191101 0.348971 0.105861 0.040 Uiso 0.6 1 calc R U P A 1
H51C H 0.129390 0.298462 0.026308 0.040 Uiso 0.6 1 calc R U P A 1
C51A C 0.1466(12) 0.287(2) 0.0644(15) 0.029(3) Uani 0.4 1 d . U P A 2
H51D H 0.199263 0.291323 0.030541 0.044 Uiso 0.4 1 calc R U P A 2
H51E H 0.160953 0.344861 0.105581 0.044 Uiso 0.4 1 calc R U P A 2
H51F H 0.079066 0.283138 0.037885 0.044 Uiso 0.4 1 calc R U P A 2
C52 C -0.2527(6) 0.2053(6) 0.1234(5) 0.0364(13) Uani 0.6 1 d . U P A 1
H52 H -0.286942 0.214808 0.169724 0.044 Uiso 0.6 1 calc R U P A 1
C52A C -0.2345(8) 0.1892(8) 0.0779(7) 0.0289(14) Uani 0.4 1 d . U P A 2
H52A H -0.215642 0.164432 0.027149 0.035 Uiso 0.4 1 calc R U P A 2
C53 C -0.3004(4) 0.0988(3) 0.0891(3) 0.0419(11) Uani 1 1 d . U . . .
H53A H -0.372801 0.094525 0.071609 0.063 Uiso 0.6 1 calc R U P A 1
H53B H -0.295315 0.060135 0.126239 0.063 Uiso 0.6 1 calc R U P A 1
H53C H -0.263902 0.073169 0.047451 0.063 Uiso 0.6 1 calc R U P A 1
H53D H -0.265338 0.042806 0.075691 0.063 Uiso 0.4 1 calc R U P A 2
H53E H -0.366046 0.086130 0.057918 0.063 Uiso 0.4 1 calc R U P A 2
H53F H -0.312918 0.108465 0.141074 0.063 Uiso 0.4 1 calc R U P A 2
C54 C -0.2815(9) 0.2835(9) 0.0958(6) 0.045(2) Uani 0.6 1 d . U P A 1
H54A H -0.299762 0.332160 0.136294 0.068 Uiso 0.6 1 calc R U P A 1
H54B H -0.340754 0.258335 0.058103 0.068 Uiso 0.6 1 calc R U P A 1
H54C H -0.224053 0.313995 0.073837 0.068 Uiso 0.6 1 calc R U P A 1
C54A C -0.2645(13) 0.2660(13) 0.0708(9) 0.038(3) Uani 0.4 1 d . U P A 2
H54D H -0.227544 0.321261 0.109653 0.057 Uiso 0.4 1 calc R U P A 2
H54E H -0.338298 0.259285 0.075024 0.057 Uiso 0.4 1 calc R U P A 2
H54F H -0.251241 0.277709 0.022336 0.057 Uiso 0.4 1 calc R U P A 2
C55 C -0.0034(7) 0.2778(8) 0.3514(5) 0.0311(15) Uani 0.6 1 d . U P A 1
H55 H 0.072118 0.302040 0.363880 0.037 Uiso 0.6 1 calc R U P A 1
C55A C -0.0226(12) 0.2840(12) 0.3268(8) 0.0311(17) Uani 0.4 1 d . U P A 2
H55A H 0.046002 0.325489 0.346430 0.037 Uiso 0.4 1 calc R U P A 2
C56 C -0.0210(9) 0.1975(10) 0.3707(9) 0.043(3) Uani 0.6 1 d . U P A 1
H56A H -0.014915 0.210284 0.424686 0.064 Uiso 0.6 1 calc R U P A 1
H56B H 0.028890 0.156847 0.352005 0.064 Uiso 0.6 1 calc R U P A 1
H56C H -0.090485 0.163273 0.350250 0.064 Uiso 0.6 1 calc R U P A 1
C56A C -0.0456(14) 0.1801(14) 0.3779(13) 0.033(3) Uani 0.4 1 d . U P A 2
H56D H -0.022680 0.206268 0.430692 0.050 Uiso 0.4 1 calc R U P A 2
H56E H -0.006859 0.129000 0.357849 0.050 Uiso 0.4 1 calc R U P A 2
H56F H -0.118933 0.152284 0.371320 0.050 Uiso 0.4 1 calc R U P A 2
C57 C -0.0541(7) 0.3587(6) 0.3908(5) 0.0395(18) Uani 0.6 1 d . U P A 1
H57A H -0.128771 0.338577 0.381288 0.059 Uiso 0.6 1 calc R U P A 1
H57B H -0.033403 0.417780 0.372809 0.059 Uiso 0.6 1 calc R U P A 1
H57C H -0.033009 0.372542 0.444028 0.059 Uiso 0.6 1 calc R U P A 1
C57A C -0.1073(9) 0.3410(9) 0.3559(7) 0.035(2) Uani 0.4 1 d . U P A 2
H57D H -0.173939 0.296896 0.344876 0.052 Uiso 0.4 1 calc R U P A 2
H57E H -0.109528 0.395338 0.331794 0.052 Uiso 0.4 1 calc R U P A 2
H57F H -0.092160 0.366721 0.409422 0.052 Uiso 0.4 1 calc R U P A 2
C58 C 0.3802(3) 0.4738(3) 0.3438(2) 0.0199(8) Uani 1 1 d . . . . .
C59 C 0.3845(3) 0.5300(3) 0.4169(2) 0.0206(9) Uani 1 1 d . . . . .
C60 C 0.4460(3) 0.6234(3) 0.4365(2) 0.0232(9) Uani 1 1 d . . . . .
H60 H 0.447692 0.662258 0.485087 0.028 Uiso 1 1 calc R U . . .
C61 C 0.5045(3) 0.6612(3) 0.3871(2) 0.0219(9) Uani 1 1 d . . . . .
C62 C 0.4992(3) 0.6040(3) 0.3160(2) 0.0214(9) Uani 1 1 d . . . . .
H62 H 0.537961 0.629564 0.281693 0.026 Uiso 1 1 calc R U . . .
C63 C 0.4392(3) 0.5098(3) 0.2924(2) 0.0196(8) Uani 1 1 d . . . . .
C64 C 0.3300(3) 0.4863(3) 0.4749(2) 0.0250(9) Uani 1 1 d . . . . .
H64 H 0.348663 0.419933 0.470047 0.030 Uiso 1 1 calc R U . . .
C65 C 0.3668(3) 0.5416(3) 0.5547(2) 0.0302(10) Uani 1 1 d . . . . .
H65A H 0.441556 0.548330 0.563441 0.045 Uiso 1 1 calc R U . . .
H65B H 0.334602 0.505283 0.588391 0.045 Uiso 1 1 calc R U . . .
H65C H 0.347866 0.606680 0.563395 0.045 Uiso 1 1 calc R U . . .
C66 C 0.2126(3) 0.4691(3) 0.4625(2) 0.0303(10) Uani 1 1 d . . . . .
H66A H 0.189030 0.531814 0.476697 0.045 Uiso 1 1 calc R U . . .
H66B H 0.184224 0.425318 0.492619 0.045 Uiso 1 1 calc R U . . .
H66C H 0.189546 0.439301 0.410199 0.045 Uiso 1 1 calc R U . . .
C67 C 0.5787(3) 0.7578(3) 0.4090(2) 0.0258(9) Uani 1 1 d . . . . .
H67 H 0.571691 0.792376 0.368148 0.031 Uiso 1 1 calc R U . . .
C68 C 0.6892(4) 0.7385(4) 0.4163(3) 0.0564(16) Uani 1 1 d . . . . .
H68A H 0.699405 0.708421 0.458103 0.085 Uiso 1 1 calc R U . . .
H68B H 0.737400 0.800429 0.424621 0.085 Uiso 1 1 calc R U . . .
H68C H 0.701201 0.694147 0.370821 0.085 Uiso 1 1 calc R U . . .
C69 C 0.5585(4) 0.8251(3) 0.4796(3) 0.0461(13) Uani 1 1 d . . . . .
H69A H 0.488549 0.838468 0.474003 0.069 Uiso 1 1 calc R U . . .
H69B H 0.607646 0.886716 0.489544 0.069 Uiso 1 1 calc R U . . .
H69C H 0.566410 0.793512 0.520789 0.069 Uiso 1 1 calc R U . . .
C70 C 0.4458(3) 0.4457(3) 0.2170(2) 0.0252(9) Uani 1 1 d . . . . .
H70 H 0.379851 0.398145 0.201498 0.030 Uiso 1 1 calc R U . . .
C71 C 0.5324(4) 0.3881(3) 0.2240(2) 0.0366(11) Uani 1 1 d . . . . .
H71A H 0.538875 0.347448 0.175473 0.055 Uiso 1 1 calc R U . . .
H71B H 0.516947 0.346113 0.258377 0.055 Uiso 1 1 calc R U . . .
H71C H 0.597017 0.433675 0.242717 0.055 Uiso 1 1 calc R U . . .
C72 C 0.4636(3) 0.5023(3) 0.1576(2) 0.0330(11) Uani 1 1 d . . . . .
H72A H 0.533613 0.540044 0.166873 0.050 Uiso 1 1 calc R U . . .
H72B H 0.414371 0.547054 0.158472 0.050 Uiso 1 1 calc R U . . .
H72C H 0.454431 0.456442 0.109093 0.050 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
La Cnt1 2.8090(16) . ?
La Cnt2 2.8165(15) . ?
La1 I1 3.1213(5) . ?
La1 S1 2.8235(10) . ?
La1 S2 2.8172(10) . ?
La1 C25 3.132(4) . ?
La1 C26 3.095(4) . ?
La1 C27 3.118(4) . ?
La1 C58 3.131(4) . ?
La1 C62 3.105(4) . ?
La1 C63 3.123(4) . ?
S1 C1 1.769(4) . ?
S2 C37 1.767(4) . ?
C1 C2 1.404(5) . ?
C1 C6 1.403(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.493(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C6 C22 1.489(5) . ?
C7 C8 1.398(5) . ?
C7 C12 1.393(5) . ?
C8 C9 1.402(5) . ?
C8 C13 1.521(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C10 C11 1.390(6) . ?
C10 C16 1.520(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(6) . ?
C12 C19 1.517(6) . ?
C13 H13 1.0000 . ?
C13 C14 1.526(6) . ?
C13 C15 1.528(6) . ?
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 1.525(6) . ?
C16 C18 1.502(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 1.516(6) . ?
C19 C21 1.517(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 1.413(5) . ?
C22 C27 1.403(5) . ?
C23 C24 1.400(5) . ?
C23 C28 1.531(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 C26 1.393(5) . ?
C25 C31 1.534(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(5) . ?
C27 C34 1.522(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.528(6) . ?
C28 C30 1.533(6) . ?
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 1.530(7) . ?
C31 C33 1.503(6) . ?
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 1.531(6) . ?
C34 C36 1.529(5) . ?
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 1.405(5) . ?
C37 C42 1.404(5) . ?
C38 C39 1.385(5) . ?
C38 C43 1.498(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(5) . ?
C42 C58 1.490(5) . ?
C43 C44 1.296(12) . ?
C43 C44A 1.563(17) . ?
C43 C48 1.465(13) . ?
C43 C48A 1.32(2) . ?
C44 C45 1.408(14) . ?
C44 C49 1.531(13) . ?
C44A C45A 1.40(2) . ?
C44A C49A 1.507(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(11) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.364(16) . ?
C46 C47 1.378(11) . ?
C46 C52 1.520(11) . ?
C46A C47A 1.365(16) . ?
C46A C52A 1.531(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(14) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.44(2) . ?
C48 C55 1.529(12) . ?
C48A C55A 1.474(19) . ?
C49 H49 1.0000 . ?
C49 C50A 1.62(2) . ?
C49 C51 1.60(3) . ?
C49A H49A 1.0000 . ?
C49A C50 1.51(3) . ?
C49A C51A 1.52(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.523(9) . ?
C52 C54 1.417(15) . ?
C52A H52A 1.0000 . ?
C52A C53 1.503(11) . ?
C52A C54A 1.25(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.265(17) . ?
C55 C57 1.505(13) . ?
C55A H55A 1.0000 . ?
C55A C56A 1.93(2) . ?
C55A C57A 1.550(19) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58 C59 1.416(5) . ?
C58 C63 1.415(5) . ?
C59 C60 1.404(5) . ?
C59 C64 1.534(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(5) . ?
C61 C62 1.387(5) . ?
C61 C67 1.516(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.407(5) . ?
C63 C70 1.516(5) . ?
C64 H64 1.0000 . ?
C64 C65 1.528(6) . ?
C64 C66 1.531(5) . ?
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 1.537(6) . ?
C67 C69 1.518(6) . ?
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 1.528(6) . ?
C70 C72 1.520(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
Cnt1 La1 Cnt2 173.22(5) . . ?
Cnt1 La1 I1 93.52(4) . . ?
Cnt2 La1 I1 93.25(4) . . ?
Cnt1 La1 S1 87.71(4) . . ?
Cnt1 La1 S2 88.75(4) . . ?
Cnt2 La1 S1 89.45(4) . . ?
Cnt2 La1 S2 87.87(4) . . ?
I1 La1 C25 83.95(8) . . ?
I1 La1 C58 101.39(7) . . ?
I1 La1 C63 119.77(7) . . ?
S1 La1 I1 118.26(2) . . ?
S1 La1 C25 114.30(7) . . ?
S1 La1 C26 97.89(7) . . ?
S1 La1 C27 72.08(7) . . ?
S1 La1 C58 107.19(7) . . ?
S1 La1 C62 63.80(8) . . ?
S1 La1 C63 81.68(7) . . ?
S2 La1 I1 116.42(2) . . ?
S2 La1 S1 125.32(3) . . ?
S2 La1 C25 70.99(8) . . ?
S2 La1 C26 62.95(8) . . ?
S2 La1 C27 81.19(7) . . ?
S2 La1 C58 61.41(7) . . ?
S2 La1 C62 98.10(7) . . ?
S2 La1 C63 72.06(7) . . ?
C26 La1 I1 109.57(8) . . ?
C26 La1 C25 25.85(10) . . ?
C26 La1 C27 25.92(9) . . ?
C26 La1 C58 123.78(10) . . ?
C26 La1 C62 140.68(10) . . ?
C26 La1 C63 123.92(10) . . ?
C27 La1 I1 119.85(7) . . ?
C27 La1 C25 45.89(10) . . ?
C27 La1 C58 133.91(10) . . ?
C27 La1 C63 120.37(10) . . ?
C58 La1 C25 129.21(10) . . ?
C62 La1 I1 109.74(7) . . ?
C62 La1 C25 165.63(10) . . ?
C62 La1 C27 124.77(10) . . ?
C62 La1 C58 45.55(10) . . ?
C62 La1 C63 26.11(10) . . ?
C63 La1 C25 142.27(10) . . ?
C63 La1 C58 26.14(10) . . ?
C1 S1 La1 118.66(13) . . ?
C37 S2 La1 119.12(13) . . ?
C2 C1 S1 119.4(3) . . ?
C6 C1 S1 121.2(3) . . ?
C6 C1 C2 119.4(3) . . ?
C1 C2 C7 121.1(3) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C7 119.7(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C22 119.6(3) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C22 120.2(3) . . ?
C8 C7 C2 119.6(4) . . ?
C12 C7 C2 119.9(4) . . ?
C12 C7 C8 120.6(4) . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 C13 122.1(4) . . ?
C9 C8 C13 119.0(4) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C11 117.5(4) . . ?
C9 C10 C16 122.5(4) . . ?
C11 C10 C16 120.0(4) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.7(4) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 C11 118.4(4) . . ?
C7 C12 C19 121.9(4) . . ?
C11 C12 C19 119.7(4) . . ?
C8 C13 H13 107.6 . . ?
C8 C13 C14 111.7(4) . . ?
C8 C13 C15 110.7(3) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C15 111.4(4) . . ?
C15 C13 H13 107.6 . . ?
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 107.4 . . ?
C10 C16 C17 113.4(4) . . ?
C17 C16 H16 107.4 . . ?
C18 C16 C10 111.3(4) . . ?
C18 C16 H16 107.4 . . ?
C18 C16 C17 109.5(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 107.1 . . ?
C20 C19 C12 111.9(4) . . ?
C20 C19 H19 107.1 . . ?
C20 C19 C21 110.7(4) . . ?
C21 C19 C12 112.6(4) . . ?
C21 C19 H19 107.1 . . ?
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 120.0(3) . . ?
C27 C22 C6 120.0(3) . . ?
C27 C22 C23 120.0(3) . . ?
C22 C23 C28 121.1(3) . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 C28 120.5(4) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.7(4) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 La1 77.8(2) . . ?
C24 C25 C26 117.8(4) . . ?
C24 C25 C31 123.0(4) . . ?
C26 C25 La1 75.6(2) . . ?
C26 C25 C31 119.1(4) . . ?
C31 C25 La1 119.4(3) . . ?
La1 C26 H26 114.8 . . ?
C25 C26 La1 78.5(2) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 121.9(4) . . ?
C27 C26 La1 78.0(2) . . ?
C27 C26 H26 119.0 . . ?
C22 C27 La1 78.2(2) . . ?
C22 C27 C34 120.5(3) . . ?
C26 C27 La1 76.1(2) . . ?
C26 C27 C22 119.3(4) . . ?
C26 C27 C34 119.5(3) . . ?
C34 C27 La1 123.9(2) . . ?
C23 C28 H28 106.0 . . ?
C23 C28 C30 113.4(4) . . ?
C29 C28 C23 114.4(4) . . ?
C29 C28 H28 106.0 . . ?
C29 C28 C30 110.3(4) . . ?
C30 C28 H28 106.0 . . ?
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 107.5 . . ?
C32 C31 C25 110.3(4) . . ?
C32 C31 H31 107.5 . . ?
C33 C31 C25 114.5(4) . . ?
C33 C31 H31 107.5 . . ?
C33 C31 C32 109.2(4) . . ?
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 108.1 . . ?
C27 C34 C35 108.5(3) . . ?
C27 C34 C36 114.0(3) . . ?
C35 C34 H34 108.1 . . ?
C36 C34 H34 108.1 . . ?
C36 C34 C35 109.9(3) . . ?
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 120.0(3) . . ?
C42 C37 S2 120.8(3) . . ?
C42 C37 C38 119.2(3) . . ?
C37 C38 C43 120.8(3) . . ?
C39 C38 C37 119.1(4) . . ?
C39 C38 C43 120.1(3) . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(4) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.5(4) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C58 119.5(3) . . ?
C41 C42 C37 120.2(4) . . ?
C41 C42 C58 120.2(4) . . ?
C38 C43 C44A 114.2(8) . . ?
C44 C43 C38 123.1(7) . . ?
C44 C43 C48 122.1(8) . . ?
C48 C43 C38 114.7(5) . . ?
C48A C43 C38 129.3(8) . . ?
C48A C43 C44A 116.4(11) . . ?
C43 C44 C45 118.5(8) . . ?
C43 C44 C49 121.6(11) . . ?
C45 C44 C49 119.8(9) . . ?
C45A C44A C43 117.5(13) . . ?
C45A C44A C49A 120.1(14) . . ?
C49A C44A C43 122.4(16) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.6(8) . . ?
C46 C45 H45 118.7 . . ?
C44A C45A H45A 118.7 . . ?
C46A C45A C44A 122.7(12) . . ?
C46A C45A H45A 118.6 . . ?
C45 C46 C47 117.6(8) . . ?
C45 C46 C52 123.0(9) . . ?
C47 C46 C52 119.4(8) . . ?
C45A C46A C47A 118.9(12) . . ?
C45A C46A C52A 121.8(11) . . ?
C47A C46A C52A 119.3(12) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.4(8) . . ?
C48 C47 H47 118.8 . . ?
C46A C47A H47A 118.8 . . ?
C46A C47A C48A 122.4(12) . . ?
C48A C47A H47A 118.8 . . ?
C43 C48 C55 123.6(9) . . ?
C47 C48 C43 116.5(8) . . ?
C47 C48 C55 119.9(9) . . ?
C43 C48A C47A 122.0(12) . . ?
C43 C48A C55A 115.8(13) . . ?
C47A C48A C55A 122.0(15) . . ?
C44 C49 H49 101.7 . . ?
C44 C49 C50A 125.4(9) . . ?
C44 C49 C51 119.0(12) . . ?
C50A C49 H49 101.7 . . ?
C51 C49 H49 101.7 . . ?
C51 C49 C50A 103.4(13) . . ?
C44A C49A H49A 118.4 . . ?
C44A C49A C50 91.7(12) . . ?
C44A C49A C51A 94.0(16) . . ?
C50 C49A H49A 118.4 . . ?
C50 C49A C51A 110(2) . . ?
C51A C49A H49A 118.4 . . ?
C49A C50 H50A 109.5 . . ?
C49A C50 H50B 109.5 . . ?
C49A C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50A H50D 109.5 . . ?
C49 C50A H50E 109.5 . . ?
C49 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 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 . . ?
C49A C51A H51D 109.5 . . ?
C49A C51A H51E 109.5 . . ?
C49A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C46 C52 H52 99.0 . . ?
C46 C52 C53 112.5(6) . . ?
C53 C52 H52 99.0 . . ?
C54 C52 C46 118.0(8) . . ?
C54 C52 H52 99.0 . . ?
C54 C52 C53 122.3(7) . . ?
C46A C52A H52A 100.7 . . ?
C53 C52A C46A 109.1(9) . . ?
C53 C52A H52A 100.7 . . ?
C54A C52A C46A 114.5(12) . . ?
C54A C52A H52A 100.7 . . ?
C54A C52A C53 126.0(11) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C52A C53 H53D 109.5 . . ?
C52A C53 H53E 109.5 . . ?
C52A C53 H53F 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H53D C53 H53E 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 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 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C48 C55 H55 105.7 . . ?
C56 C55 C48 107.1(11) . . ?
C56 C55 H55 105.7 . . ?
C56 C55 C57 116.4(10) . . ?
C57 C55 C48 115.2(8) . . ?
C57 C55 H55 105.7 . . ?
C48A C55A H55A 108.8 . . ?
C48A C55A C56A 116.4(13) . . ?
C48A C55A C57A 114.7(12) . . ?
C56A C55A H55A 108.8 . . ?
C57A C55A H55A 108.8 . . ?
C57A C55A C56A 98.8(11) . . ?
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 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 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 . . ?
C55A C57A H57D 109.5 . . ?
C55A C57A H57E 109.5 . . ?
C55A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C42 C58 La1 118.6(2) . . ?
C59 C58 La1 79.2(2) . . ?
C59 C58 C42 121.0(3) . . ?
C63 C58 La1 76.6(2) . . ?
C63 C58 C42 118.3(3) . . ?
C63 C58 C59 120.6(3) . . ?
C58 C59 C64 120.4(3) . . ?
C60 C59 C58 118.5(4) . . ?
C60 C59 C64 120.9(4) . . ?
C59 C60 H60 118.8 . . ?
C61 C60 C59 122.3(4) . . ?
C61 C60 H60 118.8 . . ?
C60 C61 C67 123.1(4) . . ?
C62 C61 C60 117.8(4) . . ?
C62 C61 C67 118.9(4) . . ?
La1 C62 H62 114.4 . . ?
C61 C62 La1 79.6(2) . . ?
C61 C62 H62 118.4 . . ?
C61 C62 C63 123.1(4) . . ?
C63 C62 La1 77.7(2) . . ?
C63 C62 H62 118.4 . . ?
C58 C63 La1 77.2(2) . . ?
C58 C63 C70 121.2(3) . . ?
C62 C63 La1 76.2(2) . . ?
C62 C63 C58 117.7(4) . . ?
C62 C63 C70 120.9(3) . . ?
C70 C63 La1 121.4(2) . . ?
C59 C64 H64 105.7 . . ?
C65 C64 C59 114.2(3) . . ?
C65 C64 H64 105.7 . . ?
C65 C64 C66 109.7(3) . . ?
C66 C64 C59 114.9(3) . . ?
C66 C64 H64 105.7 . . ?
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 107.8 . . ?
C61 C67 C68 109.5(3) . . ?
C61 C67 C69 113.8(4) . . ?
C68 C67 H67 107.8 . . ?
C69 C67 H67 107.8 . . ?
C69 C67 C68 110.0(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 108.3 . . ?
C63 C70 C71 108.4(3) . . ?
C63 C70 C72 113.8(3) . . ?
C71 C70 H70 108.3 . . ?
C72 C70 H70 108.3 . . ?
C72 C70 C71 109.6(3) . . ?
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 . . ?

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 170.0(3) . . . . ?
La1 S1 C1 C6 -9.7(4) . . . . ?
La1 S2 C37 C38 173.6(3) . . . . ?
La1 S2 C37 C42 -7.0(4) . . . . ?
La1 C25 C26 C27 -67.9(3) . . . . ?
La1 C25 C31 C32 -153.1(4) . . . . ?
La1 C25 C31 C33 83.3(4) . . . . ?
La1 C26 C27 C22 -67.6(3) . . . . ?
La1 C26 C27 C34 121.4(3) . . . . ?
La1 C27 C34 C35 171.5(2) . . . . ?
La1 C27 C34 C36 48.7(4) . . . . ?
La1 C58 C59 C60 -65.3(3) . . . . ?
La1 C58 C59 C64 119.6(3) . . . . ?
La1 C58 C63 C62 66.8(3) . . . . ?
La1 C58 C63 C70 -119.1(3) . . . . ?
La1 C62 C63 C58 -67.3(3) . . . . ?
La1 C62 C63 C70 118.6(3) . . . . ?
La1 C63 C70 C71 179.6(3) . . . . ?
La1 C63 C70 C72 57.4(4) . . . . ?
S1 C1 C2 C3 179.2(3) . . . . ?
S1 C1 C2 C7 -1.5(5) . . . . ?
S1 C1 C6 C5 -178.5(3) . . . . ?
S1 C1 C6 C22 1.5(5) . . . . ?
S2 C37 C38 C39 177.9(3) . . . . ?
S2 C37 C38 C43 -3.6(5) . . . . ?
S2 C37 C42 C41 -178.0(3) . . . . ?
S2 C37 C42 C58 0.1(5) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C2 C7 C8 92.0(5) . . . . ?
C1 C2 C7 C12 -88.0(5) . . . . ?
C1 C6 C22 C23 99.4(4) . . . . ?
C1 C6 C22 C27 -83.0(5) . . . . ?
C2 C1 C6 C5 1.8(6) . . . . ?
C2 C1 C6 C22 -178.1(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C2 C7 C8 C9 -176.1(3) . . . . ?
C2 C7 C8 C13 3.4(6) . . . . ?
C2 C7 C12 C11 176.4(4) . . . . ?
C2 C7 C12 C19 -4.0(6) . . . . ?
C3 C2 C7 C8 -88.6(5) . . . . ?
C3 C2 C7 C12 91.4(5) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 -1.8(6) . . . . ?
C4 C5 C6 C22 178.2(4) . . . . ?
C5 C6 C22 C23 -80.5(5) . . . . ?
C5 C6 C22 C27 97.0(5) . . . . ?
C6 C1 C2 C3 -1.1(6) . . . . ?
C6 C1 C2 C7 178.2(4) . . . . ?
C6 C22 C23 C24 179.4(4) . . . . ?
C6 C22 C23 C28 4.6(6) . . . . ?
C6 C22 C27 La1 114.6(3) . . . . ?
C6 C22 C27 C26 -178.9(3) . . . . ?
C6 C22 C27 C34 -8.0(5) . . . . ?
C7 C2 C3 C4 -178.9(4) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C7 C8 C13 C14 -117.6(4) . . . . ?
C7 C8 C13 C15 117.7(4) . . . . ?
C7 C12 C19 C20 -107.2(5) . . . . ?
C7 C12 C19 C21 127.3(4) . . . . ?
C8 C7 C12 C11 -3.7(6) . . . . ?
C8 C7 C12 C19 175.9(4) . . . . ?
C8 C9 C10 C11 -2.3(6) . . . . ?
C8 C9 C10 C16 -179.7(4) . . . . ?
C9 C8 C13 C14 61.9(5) . . . . ?
C9 C8 C13 C15 -62.8(5) . . . . ?
C9 C10 C11 C12 2.6(6) . . . . ?
C9 C10 C16 C17 -27.7(6) . . . . ?
C9 C10 C16 C18 96.4(5) . . . . ?
C10 C11 C12 C7 0.3(6) . . . . ?
C10 C11 C12 C19 -179.3(4) . . . . ?
C11 C10 C16 C17 155.1(4) . . . . ?
C11 C10 C16 C18 -80.9(5) . . . . ?
C11 C12 C19 C20 72.4(5) . . . . ?
C11 C12 C19 C21 -53.1(5) . . . . ?
C12 C7 C8 C9 4.0(6) . . . . ?
C12 C7 C8 C13 -176.5(4) . . . . ?
C13 C8 C9 C10 179.6(4) . . . . ?
C16 C10 C11 C12 -180.0(4) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C22 C23 C28 C29 157.7(4) . . . . ?
C22 C23 C28 C30 -74.5(5) . . . . ?
C22 C27 C34 C35 -92.2(4) . . . . ?
C22 C27 C34 C36 145.0(4) . . . . ?
C23 C22 C27 La1 -67.8(3) . . . . ?
C23 C22 C27 C26 -1.3(6) . . . . ?
C23 C22 C27 C34 169.6(3) . . . . ?
C23 C24 C25 La1 67.2(4) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C23 C24 C25 C31 -175.5(4) . . . . ?
C24 C23 C28 C29 -17.0(6) . . . . ?
C24 C23 C28 C30 110.8(4) . . . . ?
C24 C25 C26 La1 67.6(3) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C24 C25 C31 C32 112.5(5) . . . . ?
C24 C25 C31 C33 -11.1(6) . . . . ?
C25 C26 C27 La1 68.2(3) . . . . ?
C25 C26 C27 C22 0.5(6) . . . . ?
C25 C26 C27 C34 -170.4(4) . . . . ?
C26 C25 C31 C32 -63.8(5) . . . . ?
C26 C25 C31 C33 172.5(4) . . . . ?
C26 C27 C34 C35 78.7(4) . . . . ?
C26 C27 C34 C36 -44.1(5) . . . . ?
C27 C22 C23 C24 1.8(6) . . . . ?
C27 C22 C23 C28 -172.9(4) . . . . ?
C28 C23 C24 C25 173.2(4) . . . . ?
C31 C25 C26 La1 -115.9(3) . . . . ?
C31 C25 C26 C27 176.2(4) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C37 C38 C43 C44 97.4(9) . . . . ?
C37 C38 C43 C44A 98.5(10) . . . . ?
C37 C38 C43 C48 -85.1(7) . . . . ?
C37 C38 C43 C48A -79.2(13) . . . . ?
C37 C42 C58 La1 6.1(5) . . . . ?
C37 C42 C58 C59 100.5(4) . . . . ?
C37 C42 C58 C63 -83.6(5) . . . . ?
C38 C37 C42 C41 1.4(6) . . . . ?
C38 C37 C42 C58 179.5(3) . . . . ?
C38 C39 C40 C41 1.1(6) . . . . ?
C38 C43 C44 C45 -176.8(7) . . . . ?
C38 C43 C44 C49 -1.0(15) . . . . ?
C38 C43 C44A C45A -178.0(11) . . . . ?
C38 C43 C44A C49A -1.4(19) . . . . ?
C38 C43 C48 C47 176.2(7) . . . . ?
C38 C43 C48 C55 -3.4(12) . . . . ?
C38 C43 C48A C47A 178.9(10) . . . . ?
C38 C43 C48A C55A -4(2) . . . . ?
C39 C38 C43 C44 -84.0(9) . . . . ?
C39 C38 C43 C44A -82.9(10) . . . . ?
C39 C38 C43 C48 93.4(7) . . . . ?
C39 C38 C43 C48A 99.3(13) . . . . ?
C39 C40 C41 C42 -1.2(6) . . . . ?
C40 C41 C42 C37 0.0(6) . . . . ?
C40 C41 C42 C58 -178.1(4) . . . . ?
C41 C42 C58 La1 -175.8(3) . . . . ?
C41 C42 C58 C59 -81.4(5) . . . . ?
C41 C42 C58 C63 94.6(5) . . . . ?
C42 C37 C38 C39 -1.5(6) . . . . ?
C42 C37 C38 C43 177.1(4) . . . . ?
C42 C58 C59 C60 177.8(4) . . . . ?
C42 C58 C59 C64 2.7(6) . . . . ?
C42 C58 C63 La1 115.5(3) . . . . ?
C42 C58 C63 C62 -177.8(3) . . . . ?
C42 C58 C63 C70 -3.7(5) . . . . ?
C43 C38 C39 C40 -178.3(4) . . . . ?
C43 C44 C45 C46 -3.1(16) . . . . ?
C43 C44 C49 C50A 132.7(16) . . . . ?
C43 C44 C49 C51 -91.4(16) . . . . ?
C43 C44A C45A C46A 1(2) . . . . ?
C43 C44A C49A C50 144(2) . . . . ?
C43 C44A C49A C51A -106(2) . . . . ?
C43 C48 C55 C56 -96.2(12) . . . . ?
C43 C48 C55 C57 132.6(10) . . . . ?
C43 C48A C55A C56A -91.8(17) . . . . ?
C43 C48A C55A C57A 153.6(14) . . . . ?
C44 C43 C48 C47 -6.3(15) . . . . ?
C44 C43 C48 C55 174.1(10) . . . . ?
C44 C45 C46 C47 0.5(13) . . . . ?
C44 C45 C46 C52 179.9(9) . . . . ?
C44A C43 C48A C47A 1(2) . . . . ?
C44A C43 C48A C55A 178.0(13) . . . . ?
C44A C45A C46A C47A -2.8(19) . . . . ?
C44A C45A C46A C52A 178.7(13) . . . . ?
C45 C44 C49 C50A -51.6(18) . . . . ?
C45 C44 C49 C51 84.3(15) . . . . ?
C45 C46 C47 C48 -0.9(12) . . . . ?
C45 C46 C52 C53 71.5(10) . . . . ?
C45 C46 C52 C54 -79.4(12) . . . . ?
C45A C44A C49A C50 -40(2) . . . . ?
C45A C44A C49A C51A 71(2) . . . . ?
C45A C46A C47A C48A 4.1(19) . . . . ?
C45A C46A C52A C53 108.6(12) . . . . ?
C45A C46A C52A C54A -104.0(16) . . . . ?
C46 C47 C48 C43 3.6(14) . . . . ?
C46 C47 C48 C55 -176.8(9) . . . . ?
C46A C47A C48A C43 -3(2) . . . . ?
C46A C47A C48A C55A -180.0(14) . . . . ?
C47 C46 C52 C53 -109.1(8) . . . . ?
C47 C46 C52 C54 100.1(10) . . . . ?
C47 C48 C55 C56 84.2(13) . . . . ?
C47 C48 C55 C57 -47.1(13) . . . . ?
C47A C46A C52A C53 -69.9(13) . . . . ?
C47A C46A C52A C54A 77.5(16) . . . . ?
C47A C48A C55A C56A 85.0(18) . . . . ?
C47A C48A C55A C57A -30(2) . . . . ?
C48 C43 C44 C45 5.9(16) . . . . ?
C48 C43 C44 C49 -178.2(10) . . . . ?
C48A C43 C44A C45A 0(2) . . . . ?
C48A C43 C44A C49A 176.7(16) . . . . ?
C49 C44 C45 C46 -179.0(10) . . . . ?
C49A C44A C45A C46A -175.9(15) . . . . ?
C52 C46 C47 C48 179.6(9) . . . . ?
C52A C46A C47A C48A -177.4(13) . . . . ?
C58 C59 C60 C61 -1.7(6) . . . . ?
C58 C59 C64 C65 162.4(4) . . . . ?
C58 C59 C64 C66 -69.6(5) . . . . ?
C58 C63 C70 C71 -86.6(4) . . . . ?
C58 C63 C70 C72 151.2(4) . . . . ?
C59 C58 C63 La1 -68.6(3) . . . . ?
C59 C58 C63 C62 -1.8(5) . . . . ?
C59 C58 C63 C70 172.3(4) . . . . ?
C59 C60 C61 C62 1.2(6) . . . . ?
C59 C60 C61 C67 -174.3(4) . . . . ?
C60 C59 C64 C65 -12.6(5) . . . . ?
C60 C59 C64 C66 115.4(4) . . . . ?
C60 C61 C62 La1 66.7(3) . . . . ?
C60 C61 C62 C63 -1.1(6) . . . . ?
C60 C61 C67 C68 104.0(5) . . . . ?
C60 C61 C67 C69 -19.5(6) . . . . ?
C61 C62 C63 La1 68.7(4) . . . . ?
C61 C62 C63 C58 1.4(6) . . . . ?
C61 C62 C63 C70 -172.7(4) . . . . ?
C62 C61 C67 C68 -71.6(5) . . . . ?
C62 C61 C67 C69 164.9(4) . . . . ?
C62 C63 C70 C71 87.3(4) . . . . ?
C62 C63 C70 C72 -34.9(5) . . . . ?
C63 C58 C59 C60 2.0(5) . . . . ?
C63 C58 C59 C64 -173.1(3) . . . . ?
C64 C59 C60 C61 173.4(4) . . . . ?
C67 C61 C62 La1 -117.6(3) . . . . ?
C67 C61 C62 C63 174.7(4) . . . . ?

_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_kgb46
_database_code_depnum_ccdc_archive 'CCDC 2336642'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H98 I0.129 La S2'
_chemical_formula_sum            'C72 H98 I0.13 La S2'
_chemical_formula_weight         1183.03
_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 0.0181 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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.2090(4)
_cell_length_b                   14.2623(4)
_cell_length_c                   18.5499(6)
_cell_angle_alpha                104.544(2)
_cell_angle_beta                 93.628(2)
_cell_angle_gamma                98.433(2)
_cell_volume                     3327.73(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    92.85
_cell_measurement_theta_max      65.88
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.630
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    6.291
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1243 before and 0.0925 after correction.
The Ratio of minimum to maximum transmission is 0.7209.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1252
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 3.00 2.00 0.0280
1.00 -3.00 -2.00 0.0540
-3.00 1.00 3.00 0.0500
1.00 -2.00 -3.00 0.0400
-1.00 2.00 3.00 0.0330
-3.00 -2.00 3.00 0.0540
0.00 2.00 -3.00 0.0080
3.00 -2.00 0.00 0.0500
0.00 -2.00 3.00 0.0790

_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58509
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.448
_diffrn_reflns_theta_min         2.474
_diffrn_ambient_temperature      92.85
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Prospector APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'IuS microsource'
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8321
_reflns_number_total             12145
_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       'Bruker SAINT 8.38a, 2013'
_computing_data_collection       'Bruker APEX3 2017.3-0, 2017'
_computing_data_reduction        'Bruker SAINT 8.38a, 2013'
_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 2014/5 (XT)'
_refine_diff_density_max         1.473
_refine_diff_density_min         -2.264
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         12145
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      1.041
_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)+(0.0567P)²+25.0124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2220
_refine_special_details          Twin
_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
 C17-C16 \\sim C17A-C16
 with sigma of 0.02
 C50A-C49 \\sim C50-C49 \\sim C51-C49 \\sim C51A-C49
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C74 \\sim C75: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C16 \\sim C17 \\sim C17A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C50 \\sim C50A \\sim C51 \\sim C51A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C35A(0.5) H35A(0.5) H35B(0.5) H35C(0.5) H16(0.5) H16A(0.5)
 C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C17A(0.5) H17D(0.5) H17E(0.5) H17F(0.5)
 H31(0.6) H31A(0.4) C32(0.6) H32A(0.6) H32B(0.6) H32C(0.6) C33(0.6) H33A(0.6)
 H33B(0.6) H33C(0.6) H34(0.5) H34A(0.5) C35(0.5) H35D(0.5) H35E(0.5) H35F(0.5)
 C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) H49(0.7) H49A(0.3) C50(0.7) H50A(0.7)
 H50B(0.7) H50C(0.7) C50A(0.3) H50D(0.3) H50E(0.3) H50F(0.3) C51(0.7) H51A(0.7)
 H51B(0.7) H51C(0.7) C51A(0.3) H51D(0.3) H51E(0.3) H51F(0.3) C36A(0.5)
 H36D(0.5) H36E(0.5) H36F(0.5) C74(0.4) H74A(0.4) H74B(0.4) H74C(0.4) C75(0.4)
 H75A(0.4) H75B(0.4) H75C(0.4)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C16(H16A), C19(H19), C28(H28), C31(H31), C31(H31A),
 C34(H34), C34(H34A), C49(H49), C49(H49A), C52(H52), C55(H55), C64(H64),
 C67(H67), C70(H70)
5.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)
5.c Idealised Me refined as rotating group:
 C35A(H35A,H35B,H35C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C17A(H17D,H17E,H17F), 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(H35D,H35E,H35F), C36(H36A,H36B,H36C), C50(H50A,
 H50B,H50C), C50A(H50D,H50E,H50F), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F),
 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), C36A(H36D,H36E,H36F),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C)
;
_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 0.69845(4) 0.35922(4) 0.69501(3) 0.04923(19) Uani 1 1 d . . . . .
I1 I 0.7526(3) 0.2451(4) 0.5212(3) 0.0530(18) Uani 0.129(2) 1 d . . . A 2
S1 S 0.56755(15) 0.23063(17) 0.75404(14) 0.0482(5) Uani 1 1 d . . . . .
S2 S 0.82145(14) 0.54520(15) 0.75130(14) 0.0472(5) Uani 1 1 d . . . . .
C35A C 0.7494(18) 0.4012(17) 0.9124(11) 0.062(6) Uani 0.5 1 d . . P B 2
H35A H 0.753457 0.431380 0.966321 0.093 Uiso 0.5 1 calc R U P B 2
H35B H 0.682784 0.358004 0.895478 0.093 Uiso 0.5 1 calc R U P B 2
H35C H 0.756333 0.452713 0.885731 0.093 Uiso 0.5 1 calc R U P B 2
C1 C 0.6211(6) 0.1503(6) 0.7972(5) 0.0409(19) Uani 1 1 d . . . . .
C2 C 0.5591(6) 0.0818(6) 0.8238(5) 0.0410(19) Uani 1 1 d . . . . .
C3 C 0.6007(6) 0.0187(7) 0.8584(5) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.557342 -0.025753 0.878200 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7072(7) 0.0208(7) 0.8639(6) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.736540 -0.024066 0.885577 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7680(6) 0.0875(6) 0.8380(5) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.840523 0.091298 0.845145 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7291(6) 0.1504(6) 0.8017(5) 0.0410(19) Uani 1 1 d . . . . .
C7 C 0.4432(6) 0.0764(6) 0.8139(5) 0.044(2) Uani 1 1 d . . . . .
C8 C 0.3958(6) 0.1374(6) 0.8663(5) 0.045(2) Uani 1 1 d . . . . .
C9 C 0.2895(6) 0.1358(7) 0.8528(5) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.255731 0.176587 0.888900 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2332(6) 0.0762(7) 0.7881(6) 0.051(2) Uani 1 1 d . . . . .
C11 C 0.2823(6) 0.0144(7) 0.7387(5) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.243290 -0.029173 0.695338 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3864(6) 0.0129(6) 0.7496(5) 0.045(2) Uani 1 1 d . . . . .
C13 C 0.4538(7) 0.2043(7) 0.9392(6) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.528342 0.200143 0.936146 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4432(11) 0.3115(8) 0.9461(7) 0.089(4) Uani 1 1 d . . . . .
H14A H 0.373563 0.321251 0.957693 0.133 Uiso 1 1 calc R U . . .
H14B H 0.455999 0.327447 0.898725 0.133 Uiso 1 1 calc R U . . .
H14C H 0.493442 0.354478 0.986318 0.133 Uiso 1 1 calc R U . . .
C15 C 0.4242(8) 0.1730(8) 1.0082(6) 0.066(3) Uani 1 1 d . . . . .
H15A H 0.349879 0.169549 1.010470 0.099 Uiso 1 1 calc R U . . .
H15B H 0.460984 0.221000 1.052976 0.099 Uiso 1 1 calc R U . . .
H15C H 0.442636 0.108299 1.005773 0.099 Uiso 1 1 calc R U . . .
C16 C 0.1191(7) 0.0760(8) 0.7722(6) 0.060(2) Uani 1 1 d D U . . .
H16 H 0.103446 0.032121 0.720136 0.073 Uiso 0.5 1 calc R U P C 1
H16A H 0.096893 0.048718 0.717408 0.073 Uiso 0.5 1 calc R U P D 2
C17 C 0.0989(16) 0.1709(13) 0.7616(13) 0.061(3) Uani 0.5 1 d D U P E 1
H17A H 0.028696 0.162676 0.737771 0.091 Uiso 0.5 1 calc R U P E 1
H17B H 0.148034 0.193609 0.729690 0.091 Uiso 0.5 1 calc R U P E 1
H17C H 0.106632 0.219342 0.810386 0.091 Uiso 0.5 1 calc R U P E 1
C17A C 0.0930(16) 0.1768(12) 0.7989(13) 0.061(3) Uani 0.5 1 d D U P E 2
H17D H 0.137400 0.222790 0.778362 0.091 Uiso 0.5 1 calc R U P E 2
H17E H 0.103645 0.198019 0.853767 0.091 Uiso 0.5 1 calc R U P E 2
H17F H 0.020842 0.175727 0.782222 0.091 Uiso 0.5 1 calc R U P E 2
C18 C 0.0584(7) 0.0191(8) 0.8155(7) 0.066(3) Uani 1 1 d . . . . .
H18A H 0.083988 0.043665 0.868663 0.099 Uiso 1 1 calc R U . . .
H18B H 0.064754 -0.050384 0.797879 0.099 Uiso 1 1 calc R U . . .
H18C H -0.014098 0.025991 0.808680 0.099 Uiso 1 1 calc R U . . .
C19 C 0.4376(7) -0.0570(7) 0.6915(5) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.511325 -0.049054 0.711403 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4363(12) -0.0280(9) 0.6180(7) 0.095(5) Uani 1 1 d . . . . .
H20A H 0.364938 -0.036012 0.596243 0.142 Uiso 1 1 calc R U . . .
H20B H 0.474035 -0.070023 0.583152 0.142 Uiso 1 1 calc R U . . .
H20C H 0.468955 0.040816 0.627241 0.142 Uiso 1 1 calc R U . . .
C21 C 0.3923(10) -0.1611(8) 0.6804(8) 0.088(4) Uani 1 1 d . . . . .
H21A H 0.396171 -0.177539 0.728639 0.132 Uiso 1 1 calc R U . . .
H21B H 0.430505 -0.202732 0.645686 0.132 Uiso 1 1 calc R U . . .
H21C H 0.320163 -0.172054 0.659683 0.132 Uiso 1 1 calc R U . . .
C22 C 0.7987(6) 0.2177(6) 0.7694(5) 0.0396(19) Uani 1 1 d . . . . .
C23 C 0.8139(7) 0.1864(7) 0.6920(6) 0.057(2) Uani 1 1 d . . . . .
C24 C 0.8827(7) 0.2484(7) 0.6635(6) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.893586 0.228467 0.612166 0.067 Uiso 1 1 calc R U . . .
C25 C 0.9366(6) 0.3391(6) 0.7075(6) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.9168(6) 0.3663(6) 0.7819(5) 0.046(2) Uani 1 1 d . . . . .
H26 H 0.952209 0.427445 0.812736 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8484(6) 0.3093(6) 0.8135(5) 0.0365(18) Uani 1 1 d . . . . .
C28 C 0.7597(9) 0.0871(7) 0.6418(6) 0.064(3) Uani 1 1 d . . . . .
H28 H 0.705217 0.058248 0.668763 0.077 Uiso 1 1 calc R U . . .
C29 C 0.7122(9) 0.0908(9) 0.5664(6) 0.077(3) Uani 1 1 d . . . . .
H29A H 0.668355 0.141486 0.573550 0.115 Uiso 1 1 calc R U . . .
H29B H 0.670642 0.026805 0.541062 0.115 Uiso 1 1 calc R U . . .
H29C H 0.766837 0.106441 0.535864 0.115 Uiso 1 1 calc R U . . .
C30 C 0.8442(9) 0.0225(8) 0.6308(7) 0.083(4) Uani 1 1 d . . . . .
H30A H 0.896966 0.049618 0.603331 0.124 Uiso 1 1 calc R U . . .
H30B H 0.813803 -0.044477 0.602368 0.124 Uiso 1 1 calc R U . . .
H30C H 0.875601 0.021314 0.679826 0.124 Uiso 1 1 calc R U . . .
C31 C 1.0163(7) 0.4028(7) 0.6770(7) 0.059(2) Uani 1 1 d . U . . .
H31 H 0.989840 0.465061 0.677349 0.071 Uiso 0.6 1 calc R U P F 1
H31A H 0.978532 0.439554 0.647918 0.071 Uiso 0.4 1 calc R U P G 2
C32 C 1.0392(13) 0.3607(12) 0.6014(11) 0.056(3) Uani 0.6 1 d . U P H 1
H32A H 1.051536 0.293422 0.596481 0.084 Uiso 0.6 1 calc R U P H 1
H32B H 1.100665 0.400427 0.590761 0.084 Uiso 0.6 1 calc R U P H 1
H32C H 0.980769 0.359904 0.565778 0.084 Uiso 0.6 1 calc R U P H 1
C33 C 1.1184(14) 0.4308(14) 0.7332(13) 0.070(4) Uani 0.6 1 d . U P H 1
H33A H 1.101327 0.455223 0.784464 0.105 Uiso 0.6 1 calc R U P H 1
H33B H 1.166047 0.481887 0.720135 0.105 Uiso 0.6 1 calc R U P H 1
H33C H 1.150781 0.372419 0.729702 0.105 Uiso 0.6 1 calc R U P H 1
C34 C 0.8344(6) 0.3422(6) 0.8963(5) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.772054 0.298598 0.904441 0.056 Uiso 0.5 1 calc R U P B 1
H34A H 0.819045 0.282699 0.915534 0.056 Uiso 0.5 1 calc R U P B 2
C35 C 0.8146(15) 0.4479(15) 0.9237(11) 0.055(5) Uani 0.5 1 d . . P B 1
H35D H 0.793164 0.458663 0.974328 0.082 Uiso 0.5 1 calc R U P B 1
H35E H 0.760139 0.458855 0.889866 0.082 Uiso 0.5 1 calc R U P B 1
H35F H 0.877831 0.493778 0.924353 0.082 Uiso 0.5 1 calc R U P B 1
C36 C 0.9237(16) 0.3234(16) 0.9415(12) 0.066(6) Uani 0.5 1 d . . P B 1
H36A H 0.987889 0.357705 0.929825 0.099 Uiso 0.5 1 calc R U P B 1
H36B H 0.924998 0.252658 0.929275 0.099 Uiso 0.5 1 calc R U P B 1
H36C H 0.916556 0.347518 0.994963 0.099 Uiso 0.5 1 calc R U P B 1
C37 C 0.7685(6) 0.6406(6) 0.7253(5) 0.041(2) Uani 1 1 d . . . . .
C38 C 0.8265(6) 0.7355(6) 0.7456(5) 0.043(2) Uani 1 1 d . . . . .
C39 C 0.7820(6) 0.8115(6) 0.7286(5) 0.051(2) Uani 1 1 d . . . . .
H39 H 0.819452 0.876655 0.743394 0.061 Uiso 1 1 calc R U . . .
C40 C 0.6858(7) 0.7941(6) 0.6913(6) 0.054(2) Uani 1 1 d . . . . .
H40 H 0.656076 0.846771 0.681219 0.065 Uiso 1 1 calc R U . . .
C41 C 0.6327(6) 0.7001(6) 0.6685(5) 0.048(2) Uani 1 1 d . . . . .
H41 H 0.567107 0.688275 0.640722 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6707(6) 0.6231(6) 0.6843(5) 0.0382(18) Uani 1 1 d . . . . .
C43 C 0.9360(6) 0.7542(6) 0.7807(5) 0.044(2) Uani 1 1 d . . . . .
C44 C 1.0159(6) 0.7432(6) 0.7342(6) 0.048(2) Uani 1 1 d . . . . .
C45 C 1.1162(7) 0.7539(7) 0.7658(6) 0.054(2) Uani 1 1 d . . . . .
H45 H 1.169758 0.744478 0.734263 0.065 Uiso 1 1 calc R U . . .
C46 C 1.1391(6) 0.7781(6) 0.8422(6) 0.052(2) Uani 1 1 d . . . . .
C47 C 1.0589(7) 0.7919(7) 0.8888(6) 0.052(2) Uani 1 1 d . . . . .
H47 H 1.074532 0.809909 0.941659 0.062 Uiso 1 1 calc R U . . .
C48 C 0.9569(6) 0.7793(6) 0.8582(5) 0.048(2) Uani 1 1 d . . . . .
C49 C 0.9938(7) 0.7176(6) 0.6498(6) 0.059(3) Uani 1 1 d D . . . .
H49 H 0.920027 0.685743 0.636896 0.071 Uiso 0.7 1 calc R U P I 1
H49A H 0.920365 0.725716 0.641757 0.071 Uiso 0.3 1 calc R U P J 2
C50 C 1.0059(13) 0.8083(11) 0.6244(10) 0.067(5) Uani 0.7 1 d D U P K 1
H50A H 0.976543 0.858701 0.658887 0.100 Uiso 0.7 1 calc R U P K 1
H50B H 0.970098 0.794551 0.573987 0.100 Uiso 0.7 1 calc R U P K 1
H50C H 1.079218 0.831795 0.623303 0.100 Uiso 0.7 1 calc R U P K 1
C50A C 1.051(2) 0.790(3) 0.613(2) 0.066(7) Uani 0.3 1 d D U P K 2
H50D H 1.060849 0.855873 0.646801 0.098 Uiso 0.3 1 calc R U P K 2
H50E H 1.011379 0.788063 0.566233 0.098 Uiso 0.3 1 calc R U P K 2
H50F H 1.118386 0.771349 0.602279 0.098 Uiso 0.3 1 calc R U P K 2
C51 C 1.0586(11) 0.6437(10) 0.6113(9) 0.059(4) Uani 0.7 1 d D U P K 1
H51A H 1.131060 0.674733 0.618774 0.088 Uiso 0.7 1 calc R U P K 1
H51B H 1.035539 0.621385 0.557634 0.088 Uiso 0.7 1 calc R U P K 1
H51C H 1.050800 0.587227 0.632882 0.088 Uiso 0.7 1 calc R U P K 1
C51A C 0.998(3) 0.6193(17) 0.599(2) 0.061(6) Uani 0.3 1 d D U P K 2
H51D H 1.064636 0.620437 0.578297 0.092 Uiso 0.3 1 calc R U P K 2
H51E H 0.942774 0.603733 0.557302 0.092 Uiso 0.3 1 calc R U P K 2
H51F H 0.988755 0.569191 0.626403 0.092 Uiso 0.3 1 calc R U P K 2
C52 C 1.2521(6) 0.7912(7) 0.8755(7) 0.061(3) Uani 1 1 d . . . . .
H52 H 1.293362 0.771731 0.832419 0.074 Uiso 1 1 calc R U . . .
C53 C 1.2933(6) 0.8968(7) 0.9140(6) 0.061(3) Uani 1 1 d . . . . .
H53A H 1.282449 0.937424 0.879684 0.091 Uiso 1 1 calc R U . . .
H53B H 1.367067 0.904278 0.929241 0.091 Uiso 1 1 calc R U . . .
H53C H 1.257283 0.917748 0.958397 0.091 Uiso 1 1 calc R U . . .
C54 C 1.2644(7) 0.7224(8) 0.9249(7) 0.071(3) Uani 1 1 d . . . . .
H54A H 1.228192 0.741563 0.969445 0.106 Uiso 1 1 calc R U . . .
H54B H 1.337600 0.726420 0.940213 0.106 Uiso 1 1 calc R U . . .
H54C H 1.235228 0.654840 0.896949 0.106 Uiso 1 1 calc R U . . .
C55 C 0.8735(6) 0.7949(7) 0.9093(5) 0.052(2) Uani 1 1 d . . . . .
H55 H 0.807572 0.787250 0.877104 0.062 Uiso 1 1 calc R U . . .
C56 C 0.8897(8) 0.8945(7) 0.9625(6) 0.062(3) Uani 1 1 d . . . . .
H56A H 0.962738 0.923417 0.968633 0.093 Uiso 1 1 calc R U . . .
H56B H 0.868160 0.889152 1.011158 0.093 Uiso 1 1 calc R U . . .
H56C H 0.848828 0.936338 0.942856 0.093 Uiso 1 1 calc R U . . .
C57 C 0.8605(10) 0.7166(9) 0.9516(8) 0.089(4) Uani 1 1 d . . . . .
H57A H 0.848420 0.651471 0.915904 0.134 Uiso 1 1 calc R U . . .
H57B H 0.801625 0.723958 0.980922 0.134 Uiso 1 1 calc R U . . .
H57C H 0.922958 0.723647 0.985248 0.134 Uiso 1 1 calc R U . . .
C58 C 0.6124(5) 0.5192(6) 0.6599(4) 0.0361(18) Uani 1 1 d . . . . .
C59 C 0.5474(6) 0.4852(6) 0.7079(5) 0.044(2) Uani 1 1 d . . . . .
C60 C 0.4848(6) 0.3912(6) 0.6799(5) 0.042(2) Uani 1 1 d . . . . .
H60 H 0.434913 0.370147 0.709722 0.051 Uiso 1 1 calc R U . . .
C61 C 0.4935(6) 0.3290(6) 0.6105(5) 0.041(2) Uani 1 1 d . . . . .
C62 C 0.5709(7) 0.3599(6) 0.5674(5) 0.047(2) Uani 1 1 d . . . . .
H62 H 0.586412 0.314447 0.524286 0.056 Uiso 1 1 calc R U . . .
C63 C 0.6257(6) 0.4589(6) 0.5883(5) 0.042(2) Uani 1 1 d . . . . .
C64 C 0.5250(7) 0.5532(7) 0.7805(5) 0.047(2) Uani 1 1 d . . . . .
H64 H 0.586619 0.606019 0.798330 0.056 Uiso 1 1 calc R U . . .
C65 C 0.4340(9) 0.6029(9) 0.7671(7) 0.079(3) Uani 1 1 d . . . . .
H65A H 0.372556 0.552883 0.747960 0.118 Uiso 1 1 calc R U . . .
H65B H 0.448785 0.640545 0.730357 0.118 Uiso 1 1 calc R U . . .
H65C H 0.422064 0.647268 0.814267 0.118 Uiso 1 1 calc R U . . .
C66 C 0.5077(8) 0.5012(8) 0.8433(5) 0.066(3) Uani 1 1 d . . . . .
H66A H 0.442088 0.455668 0.830949 0.098 Uiso 1 1 calc R U . . .
H66B H 0.506089 0.550322 0.890711 0.098 Uiso 1 1 calc R U . . .
H66C H 0.563871 0.464651 0.848304 0.098 Uiso 1 1 calc R U . . .
C67 C 0.4223(7) 0.2305(7) 0.5793(5) 0.051(2) Uani 1 1 d . . . . .
H67 H 0.465368 0.177474 0.574043 0.061 Uiso 1 1 calc R U . . .
C68 C 0.3753(11) 0.2266(9) 0.5019(7) 0.102(5) Uani 1 1 d . . . . .
H68A H 0.322146 0.268375 0.506112 0.154 Uiso 1 1 calc R U . . .
H68B H 0.344322 0.158700 0.475973 0.154 Uiso 1 1 calc R U . . .
H68C H 0.428880 0.250115 0.473369 0.154 Uiso 1 1 calc R U . . .
C69 C 0.3394(8) 0.2091(9) 0.6259(7) 0.080(4) Uani 1 1 d . . . . .
H69A H 0.288679 0.252399 0.624125 0.120 Uiso 1 1 calc R U . . .
H69B H 0.368974 0.220406 0.677805 0.120 Uiso 1 1 calc R U . . .
H69C H 0.305819 0.140453 0.606733 0.120 Uiso 1 1 calc R U . . .
C70 C 0.6981(7) 0.4924(7) 0.5378(6) 0.057(3) Uani 1 1 d . . . . .
H70 H 0.722206 0.564487 0.559190 0.069 Uiso 1 1 calc R U . . .
C71 C 0.6451(8) 0.4776(8) 0.4597(6) 0.066(3) Uani 1 1 d . . . . .
H71A H 0.636270 0.408048 0.432473 0.099 Uiso 1 1 calc R U . . .
H71B H 0.687195 0.517167 0.432874 0.099 Uiso 1 1 calc R U . . .
H71C H 0.577522 0.498119 0.463487 0.099 Uiso 1 1 calc R U . . .
C72 C 0.7938(9) 0.4419(12) 0.5341(8) 0.105(5) Uani 1 1 d . . . . .
H72A H 0.814204 0.433696 0.583520 0.157 Uiso 1 1 calc R U . . .
H72B H 0.850340 0.482602 0.518609 0.157 Uiso 1 1 calc R U . . .
H72C H 0.777666 0.377405 0.497659 0.157 Uiso 1 1 calc R U . . .
C36A C 0.9350(14) 0.4086(17) 0.9419(13) 0.068(6) Uani 0.5 1 d . . P B 2
H36D H 0.920209 0.440255 0.992509 0.102 Uiso 0.5 1 calc R U P B 2
H36E H 0.959640 0.458977 0.916692 0.102 Uiso 0.5 1 calc R U P B 2
H36F H 0.988004 0.367883 0.944885 0.102 Uiso 0.5 1 calc R U P B 2
C74 C 1.076(2) 0.334(2) 0.6204(18) 0.062(4) Uani 0.4 1 d . U P H 2
H74A H 1.096694 0.283385 0.642740 0.093 Uiso 0.4 1 calc R U P H 2
H74B H 1.137879 0.373543 0.609610 0.093 Uiso 0.4 1 calc R U P H 2
H74C H 1.031586 0.302780 0.573773 0.093 Uiso 0.4 1 calc R U P H 2
C75 C 1.093(2) 0.476(2) 0.7329(19) 0.065(5) Uani 0.4 1 d . U P H 2
H75A H 1.069335 0.539613 0.744198 0.098 Uiso 0.4 1 calc R U P H 2
H75B H 1.159270 0.481954 0.712749 0.098 Uiso 0.4 1 calc R U P H 2
H75C H 1.099447 0.454152 0.778871 0.098 Uiso 0.4 1 calc R U P H 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 Cnt1 2.808(4) . ?
La1 Cnt2 2.524(3) . ?
La1 I1 3.399(5) . ?
La1 S1 2.805(2) . ?
La1 S2 2.810(2) . ?
La1 C22 3.113(8) . ?
La1 C23 3.074(10) . ?
La1 C24 3.100(10) . ?
La1 C58 2.887(8) . ?
La1 C59 2.857(9) . ?
La1 C60 2.932(8) . ?
La1 C61 2.958(7) . ?
La1 C62 2.820(9) . ?
La1 C63 2.904(8) . ?
S1 C1 1.754(8) . ?
S2 C37 1.771(8) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35A C34 1.50(2) . ?
C1 C2 1.389(11) . ?
C1 C6 1.424(11) . ?
C2 C3 1.383(12) . ?
C2 C7 1.518(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(11) . ?
C6 C22 1.491(11) . ?
C7 C8 1.381(12) . ?
C7 C12 1.397(12) . ?
C8 C9 1.408(11) . ?
C8 C13 1.526(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(13) . ?
C10 C11 1.369(13) . ?
C10 C16 1.517(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(11) . ?
C12 C19 1.537(13) . ?
C13 H13 1.0000 . ?
C13 C14 1.529(15) . ?
C13 C15 1.513(13) . ?
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 H16A 1.0000 . ?
C16 C17 1.473(17) . ?
C16 C17A 1.497(18) . ?
C16 C18 1.472(14) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.521(14) . ?
C19 C21 1.474(14) . ?
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 1.429(13) . ?
C22 C27 1.396(11) . ?
C23 C24 1.396(12) . ?
C23 C28 1.529(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(12) . ?
C25 C26 1.388(13) . ?
C25 C31 1.520(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(12) . ?
C27 C34 1.521(12) . ?
C28 H28 1.0000 . ?
C28 C29 1.512(15) . ?
C28 C30 1.540(15) . ?
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 H31A 1.0000 . ?
C31 C32 1.45(2) . ?
C31 C33 1.59(2) . ?
C31 C74 1.58(3) . ?
C31 C75 1.48(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 H34A 1.0000 . ?
C34 C35 1.53(2) . ?
C34 C36 1.499(19) . ?
C34 C36A 1.570(18) . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.402(11) . ?
C37 C42 1.413(10) . ?
C38 C39 1.398(12) . ?
C38 C43 1.505(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.366(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.360(11) . ?
C42 C58 1.509(10) . ?
C43 C44 1.407(12) . ?
C43 C48 1.390(13) . ?
C44 C45 1.384(12) . ?
C44 C49 1.515(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(14) . ?
C46 C47 1.415(13) . ?
C46 C52 1.545(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.396(12) . ?
C48 C55 1.505(13) . ?
C49 H49 1.0000 . ?
C49 H49A 1.0000 . ?
C49 C50 1.474(14) . ?
C49 C50A 1.509(18) . ?
C49 C51 1.522(13) . ?
C49 C51A 1.494(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.499(13) . ?
C52 C54 1.520(13) . ?
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 1.489(13) . ?
C55 C57 1.514(14) . ?
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 1.399(12) . ?
C58 C63 1.426(12) . ?
C59 C60 1.422(11) . ?
C59 C64 1.524(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(12) . ?
C61 C62 1.424(12) . ?
C61 C67 1.527(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.433(11) . ?
C63 C70 1.491(12) . ?
C64 H64 1.0000 . ?
C64 C65 1.519(13) . ?
C64 C66 1.543(13) . ?
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 1.512(14) . ?
C67 C69 1.482(14) . ?
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 1.519(13) . ?
C70 C72 1.540(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 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
Cnt1 La1 Cnt2 170.93(13) . . ?
S1 La1 I1 111.16(10) . . ?
S1 La1 S2 135.97(8) . . ?
S1 La1 C22 62.60(15) . . ?
S1 La1 C23 75.57(18) . . ?
S1 La1 C24 101.70(17) . . ?
S1 La1 C58 116.22(16) . . ?
S1 La1 C59 89.17(18) . . ?
S1 La1 C60 68.60(17) . . ?
S1 La1 C61 73.69(17) . . ?
S1 La1 C62 100.06(18) . . ?
S1 La1 C63 123.21(16) . . ?
S2 La1 I1 111.84(10) . . ?
S2 La1 C22 106.03(16) . . ?
S2 La1 C23 114.17(17) . . ?
S2 La1 C24 94.70(17) . . ?
S2 La1 C58 65.22(15) . . ?
S2 La1 C59 78.52(16) . . ?
S2 La1 C60 106.91(17) . . ?
S2 La1 C61 122.98(16) . . ?
S2 La1 C62 109.16(17) . . ?
S2 La1 C63 80.20(16) . . ?
C22 La1 I1 92.98(18) . . ?
C23 La1 I1 66.3(2) . . ?
C23 La1 C22 26.7(2) . . ?
C23 La1 C24 26.1(2) . . ?
C24 La1 I1 55.6(2) . . ?
C24 La1 C22 45.8(2) . . ?
C58 La1 I1 99.15(18) . . ?
C58 La1 C22 167.1(2) . . ?
C58 La1 C23 164.6(2) . . ?
C58 La1 C24 140.8(2) . . ?
C58 La1 C60 49.0(2) . . ?
C58 La1 C61 57.8(2) . . ?
C58 La1 C63 28.5(2) . . ?
C59 La1 I1 118.63(19) . . ?
C59 La1 C22 144.4(2) . . ?
C59 La1 C23 164.5(2) . . ?
C59 La1 C24 168.9(2) . . ?
C59 La1 C58 28.2(2) . . ?
C59 La1 C60 28.4(2) . . ?
C59 La1 C61 50.1(2) . . ?
C59 La1 C63 50.8(3) . . ?
C60 La1 I1 106.84(19) . . ?
C60 La1 C22 131.1(2) . . ?
C60 La1 C23 137.9(2) . . ?
C60 La1 C24 156.8(2) . . ?
C60 La1 C61 27.3(2) . . ?
C61 La1 I1 80.01(19) . . ?
C61 La1 C22 129.6(2) . . ?
C61 La1 C23 121.1(2) . . ?
C61 La1 C24 131.0(3) . . ?
C62 La1 I1 59.9(2) . . ?
C62 La1 C22 141.6(2) . . ?
C62 La1 C23 119.9(3) . . ?
C62 La1 C24 115.5(3) . . ?
C62 La1 C58 50.6(2) . . ?
C62 La1 C59 59.8(3) . . ?
C62 La1 C60 49.6(3) . . ?
C62 La1 C61 28.4(2) . . ?
C62 La1 C63 29.0(2) . . ?
C63 La1 I1 70.86(19) . . ?
C63 La1 C22 163.8(2) . . ?
C63 La1 C23 137.1(3) . . ?
C63 La1 C24 119.8(3) . . ?
C63 La1 C60 57.9(2) . . ?
C63 La1 C61 50.2(2) . . ?
C1 S1 La1 118.9(3) . . ?
C37 S2 La1 113.4(2) . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34 C35A H35A 109.5 . . ?
C34 C35A H35B 109.5 . . ?
C34 C35A H35C 109.5 . . ?
C2 C1 S1 121.1(6) . . ?
C2 C1 C6 118.5(7) . . ?
C6 C1 S1 120.4(6) . . ?
C1 C2 C7 118.6(7) . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 C7 120.0(7) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(8) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.9(8) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C22 120.9(7) . . ?
C5 C6 C1 118.2(7) . . ?
C5 C6 C22 120.9(7) . . ?
C8 C7 C2 119.9(8) . . ?
C8 C7 C12 120.7(7) . . ?
C12 C7 C2 119.3(8) . . ?
C7 C8 C9 118.6(8) . . ?
C7 C8 C13 122.6(7) . . ?
C9 C8 C13 118.8(9) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(9) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C16 121.6(9) . . ?
C11 C10 C9 118.3(8) . . ?
C11 C10 C16 120.1(9) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(9) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 C19 121.4(7) . . ?
C11 C12 C7 118.5(9) . . ?
C11 C12 C19 120.2(8) . . ?
C8 C13 H13 106.8 . . ?
C8 C13 C14 110.8(9) . . ?
C14 C13 H13 106.8 . . ?
C15 C13 C8 113.6(8) . . ?
C15 C13 H13 106.8 . . ?
C15 C13 C14 111.5(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 102.1 . . ?
C10 C16 H16A 110.3 . . ?
C17 C16 C10 111.9(11) . . ?
C17 C16 H16 102.1 . . ?
C17A C16 C10 111.6(11) . . ?
C17A C16 H16A 110.3 . . ?
C18 C16 C10 110.9(8) . . ?
C18 C16 H16 102.1 . . ?
C18 C16 H16A 110.3 . . ?
C18 C16 C17 124.4(12) . . ?
C18 C16 C17A 103.4(12) . . ?
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 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 107.1 . . ?
C20 C19 C12 110.8(9) . . ?
C20 C19 H19 107.1 . . ?
C21 C19 C12 112.6(8) . . ?
C21 C19 H19 107.1 . . ?
C21 C19 C20 111.8(10) . . ?
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 . . ?
C6 C22 La1 117.3(5) . . ?
C23 C22 La1 75.1(5) . . ?
C23 C22 C6 118.5(8) . . ?
C27 C22 La1 78.5(4) . . ?
C27 C22 C6 121.1(8) . . ?
C27 C22 C23 120.4(8) . . ?
C22 C23 La1 78.2(5) . . ?
C22 C23 C28 121.8(8) . . ?
C24 C23 La1 78.0(6) . . ?
C24 C23 C22 117.7(8) . . ?
C24 C23 C28 120.4(9) . . ?
C28 C23 La1 115.2(7) . . ?
La1 C24 H24 114.5 . . ?
C23 C24 La1 75.9(6) . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.8(10) . . ?
C25 C24 La1 81.1(5) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C31 122.2(9) . . ?
C26 C25 C24 116.7(8) . . ?
C26 C25 C31 121.1(8) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 C25 123.6(8) . . ?
C27 C26 H26 118.2 . . ?
C22 C27 C34 120.7(7) . . ?
C26 C27 C22 118.7(8) . . ?
C26 C27 C34 120.4(8) . . ?
C23 C28 H28 109.2 . . ?
C23 C28 C30 104.7(9) . . ?
C29 C28 C23 114.7(9) . . ?
C29 C28 H28 109.2 . . ?
C29 C28 C30 109.8(9) . . ?
C30 C28 H28 109.2 . . ?
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 107.5 . . ?
C25 C31 H31A 107.5 . . ?
C25 C31 C33 108.1(10) . . ?
C25 C31 C74 109.0(12) . . ?
C32 C31 C25 115.8(10) . . ?
C32 C31 H31 107.5 . . ?
C32 C31 C33 110.3(12) . . ?
C33 C31 H31 107.5 . . ?
C74 C31 H31A 107.5 . . ?
C75 C31 C25 116.4(14) . . ?
C75 C31 H31A 107.5 . . ?
C75 C31 C74 108.5(17) . . ?
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 . . ?
C35A C34 C27 113.6(9) . . ?
C35A C34 H34A 108.6 . . ?
C35A C34 C36A 106.5(14) . . ?
C27 C34 H34 106.6 . . ?
C27 C34 H34A 108.6 . . ?
C27 C34 C35 115.0(10) . . ?
C27 C34 C36A 110.8(11) . . ?
C35 C34 H34 106.6 . . ?
C36 C34 C27 109.3(12) . . ?
C36 C34 H34 106.6 . . ?
C36 C34 C35 112.2(13) . . ?
C36A C34 H34A 108.6 . . ?
C34 C35 H35D 109.5 . . ?
C34 C35 H35E 109.5 . . ?
C34 C35 H35F 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 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 . . ?
C38 C37 S2 118.5(6) . . ?
C38 C37 C42 119.7(7) . . ?
C42 C37 S2 121.8(6) . . ?
C37 C38 C43 120.9(7) . . ?
C39 C38 C37 118.2(7) . . ?
C39 C38 C43 120.7(7) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(8) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.5(8) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.2(8) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C58 118.4(7) . . ?
C41 C42 C37 118.9(7) . . ?
C41 C42 C58 122.6(7) . . ?
C44 C43 C38 119.2(8) . . ?
C48 C43 C38 120.0(8) . . ?
C48 C43 C44 120.7(7) . . ?
C43 C44 C49 121.0(7) . . ?
C45 C44 C43 119.7(9) . . ?
C45 C44 C49 119.3(8) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(9) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 119.2(8) . . ?
C45 C46 C52 119.4(9) . . ?
C47 C46 C52 121.4(9) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(9) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 118.6(8) . . ?
C43 C48 C55 121.9(7) . . ?
C47 C48 C55 119.5(8) . . ?
C44 C49 H49 107.3 . . ?
C44 C49 H49A 103.8 . . ?
C44 C49 C51 111.4(10) . . ?
C50 C49 C44 109.8(10) . . ?
C50 C49 H49 107.3 . . ?
C50 C49 C51 113.3(11) . . ?
C50A C49 C44 114.8(18) . . ?
C50A C49 H49A 103.8 . . ?
C51 C49 H49 107.3 . . ?
C51A C49 C44 124.3(18) . . ?
C51A C49 H49A 103.8 . . ?
C51A C49 C50A 104(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 . . ?
C49 C50A H50D 109.5 . . ?
C49 C50A H50E 109.5 . . ?
C49 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 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 . . ?
C49 C51A H51D 109.5 . . ?
C49 C51A H51E 109.5 . . ?
C49 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C46 C52 H52 106.9 . . ?
C53 C52 C46 111.1(8) . . ?
C53 C52 H52 106.9 . . ?
C53 C52 C54 113.3(9) . . ?
C54 C52 C46 111.3(8) . . ?
C54 C52 H52 106.9 . . ?
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 107.4 . . ?
C48 C55 C57 110.5(9) . . ?
C56 C55 C48 113.7(8) . . ?
C56 C55 H55 107.4 . . ?
C56 C55 C57 110.3(9) . . ?
C57 C55 H55 107.4 . . ?
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 . . ?
C42 C58 La1 121.0(5) . . ?
C59 C58 La1 74.7(5) . . ?
C59 C58 C42 119.2(7) . . ?
C59 C58 C63 122.2(7) . . ?
C63 C58 La1 76.4(5) . . ?
C63 C58 C42 118.6(7) . . ?
C58 C59 La1 77.1(5) . . ?
C58 C59 C60 117.7(8) . . ?
C58 C59 C64 121.7(7) . . ?
C60 C59 La1 78.7(5) . . ?
C60 C59 C64 119.2(8) . . ?
C64 C59 La1 125.4(5) . . ?
La1 C60 H60 122.3 . . ?
C59 C60 La1 72.9(5) . . ?
C59 C60 H60 118.7 . . ?
C61 C60 La1 77.4(5) . . ?
C61 C60 C59 122.6(8) . . ?
C61 C60 H60 118.7 . . ?
C60 C61 La1 75.3(4) . . ?
C60 C61 C62 118.2(7) . . ?
C60 C61 C67 122.2(8) . . ?
C62 C61 La1 70.4(5) . . ?
C62 C61 C67 119.6(8) . . ?
C67 C61 La1 125.7(5) . . ?
La1 C62 H62 110.6 . . ?
C61 C62 La1 81.2(5) . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(8) . . ?
C63 C62 La1 78.8(5) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 La1 75.1(5) . . ?
C58 C63 C62 117.2(8) . . ?
C58 C63 C70 122.9(7) . . ?
C62 C63 La1 72.3(5) . . ?
C62 C63 C70 119.7(8) . . ?
C70 C63 La1 119.3(6) . . ?
C59 C64 H64 107.3 . . ?
C59 C64 C66 113.2(8) . . ?
C65 C64 C59 110.9(8) . . ?
C65 C64 H64 107.3 . . ?
C65 C64 C66 110.4(8) . . ?
C66 C64 H64 107.3 . . ?
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 107.8 . . ?
C68 C67 C61 108.6(8) . . ?
C68 C67 H67 107.8 . . ?
C69 C67 C61 115.1(9) . . ?
C69 C67 H67 107.8 . . ?
C69 C67 C68 109.4(9) . . ?
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 . . ?
C63 C70 C71 111.7(8) . . ?
C63 C70 C72 112.0(9) . . ?
C71 C70 H70 107.5 . . ?
C71 C70 C72 110.5(9) . . ?
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 . . ?
C34 C36A H36D 109.5 . . ?
C34 C36A H36E 109.5 . . ?
C34 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C31 C74 H74A 109.5 . . ?
C31 C74 H74B 109.5 . . ?
C31 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C31 C75 H75A 109.5 . . ?
C31 C75 H75B 109.5 . . ?
C31 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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 -176.6(6) . . . . ?
La1 S1 C1 C6 -0.3(9) . . . . ?
La1 S2 C37 C38 -175.5(6) . . . . ?
La1 S2 C37 C42 3.8(9) . . . . ?
La1 C22 C23 C24 69.4(8) . . . . ?
La1 C22 C23 C28 -112.4(9) . . . . ?
La1 C22 C27 C26 -68.7(6) . . . . ?
La1 C22 C27 C34 116.2(7) . . . . ?
La1 C23 C24 C25 69.5(9) . . . . ?
La1 C23 C28 C29 42.8(11) . . . . ?
La1 C23 C28 C30 163.2(7) . . . . ?
La1 C24 C25 C26 65.5(7) . . . . ?
La1 C24 C25 C31 -117.2(8) . . . . ?
La1 C58 C59 C60 -69.7(7) . . . . ?
La1 C58 C59 C64 123.9(8) . . . . ?
La1 C58 C63 C62 60.6(7) . . . . ?
La1 C58 C63 C70 -115.5(8) . . . . ?
La1 C59 C60 C61 -62.1(7) . . . . ?
La1 C59 C64 C65 -175.4(7) . . . . ?
La1 C59 C64 C66 -50.6(10) . . . . ?
La1 C60 C61 C62 -57.7(7) . . . . ?
La1 C60 C61 C67 123.2(7) . . . . ?
La1 C61 C62 C63 -71.2(7) . . . . ?
La1 C61 C67 C68 -138.4(9) . . . . ?
La1 C61 C67 C69 98.5(9) . . . . ?
La1 C62 C63 C58 -62.1(7) . . . . ?
La1 C62 C63 C70 114.1(8) . . . . ?
La1 C63 C70 C71 141.5(7) . . . . ?
La1 C63 C70 C72 16.9(11) . . . . ?
S1 C1 C2 C3 -179.5(7) . . . . ?
S1 C1 C2 C7 0.9(12) . . . . ?
S1 C1 C6 C5 178.3(7) . . . . ?
S1 C1 C6 C22 -0.5(12) . . . . ?
S2 C37 C38 C39 -176.5(7) . . . . ?
S2 C37 C38 C43 7.1(12) . . . . ?
S2 C37 C42 C41 177.5(7) . . . . ?
S2 C37 C42 C58 -2.3(12) . . . . ?
C1 C2 C3 C4 -2.8(14) . . . . ?
C1 C2 C7 C8 -86.1(11) . . . . ?
C1 C2 C7 C12 90.8(11) . . . . ?
C1 C6 C22 La1 1.0(11) . . . . ?
C1 C6 C22 C23 -86.2(11) . . . . ?
C1 C6 C22 C27 93.9(10) . . . . ?
C2 C1 C6 C5 -5.3(13) . . . . ?
C2 C1 C6 C22 175.9(8) . . . . ?
C2 C3 C4 C5 2.7(15) . . . . ?
C2 C7 C8 C9 175.4(8) . . . . ?
C2 C7 C8 C13 -6.2(13) . . . . ?
C2 C7 C12 C11 -175.2(8) . . . . ?
C2 C7 C12 C19 4.4(12) . . . . ?
C3 C2 C7 C8 94.3(11) . . . . ?
C3 C2 C7 C12 -88.7(11) . . . . ?
C3 C4 C5 C6 -4.2(16) . . . . ?
C4 C5 C6 C1 5.5(14) . . . . ?
C4 C5 C6 C22 -175.6(9) . . . . ?
C5 C6 C22 La1 -177.8(7) . . . . ?
C5 C6 C22 C23 95.0(10) . . . . ?
C5 C6 C22 C27 -84.9(11) . . . . ?
C6 C1 C2 C3 4.1(14) . . . . ?
C6 C1 C2 C7 -175.5(8) . . . . ?
C6 C22 C23 La1 113.3(6) . . . . ?
C6 C22 C23 C24 -177.3(8) . . . . ?
C6 C22 C23 C28 0.9(13) . . . . ?
C6 C22 C27 C26 176.2(7) . . . . ?
C6 C22 C27 C34 1.2(11) . . . . ?
C7 C2 C3 C4 176.8(9) . . . . ?
C7 C8 C9 C10 -1.1(13) . . . . ?
C7 C8 C13 C14 123.0(10) . . . . ?
C7 C8 C13 C15 -110.5(10) . . . . ?
C7 C12 C19 C20 -113.0(11) . . . . ?
C7 C12 C19 C21 121.0(10) . . . . ?
C8 C7 C12 C11 1.7(13) . . . . ?
C8 C7 C12 C19 -178.7(8) . . . . ?
C8 C9 C10 C11 3.3(14) . . . . ?
C8 C9 C10 C16 -178.3(8) . . . . ?
C9 C8 C13 C14 -58.6(11) . . . . ?
C9 C8 C13 C15 67.9(11) . . . . ?
C9 C10 C11 C12 -3.1(14) . . . . ?
C9 C10 C16 C17 65.6(16) . . . . ?
C9 C10 C16 C17A 36.8(15) . . . . ?
C9 C10 C16 C18 -77.9(12) . . . . ?
C10 C11 C12 C7 0.6(14) . . . . ?
C10 C11 C12 C19 -179.0(9) . . . . ?
C11 C10 C16 C17 -116.1(14) . . . . ?
C11 C10 C16 C17A -144.9(13) . . . . ?
C11 C10 C16 C18 100.5(11) . . . . ?
C11 C12 C19 C20 66.6(12) . . . . ?
C11 C12 C19 C21 -59.3(12) . . . . ?
C12 C7 C8 C9 -1.4(13) . . . . ?
C12 C7 C8 C13 176.9(8) . . . . ?
C13 C8 C9 C10 -179.5(8) . . . . ?
C16 C10 C11 C12 178.5(8) . . . . ?
C22 C23 C24 La1 -69.6(8) . . . . ?
C22 C23 C24 C25 -0.1(15) . . . . ?
C22 C23 C28 C29 134.2(10) . . . . ?
C22 C23 C28 C30 -105.4(11) . . . . ?
C22 C27 C34 C35A -93.0(14) . . . . ?
C22 C27 C34 C35 -134.7(11) . . . . ?
C22 C27 C34 C36 98.1(12) . . . . ?
C22 C27 C34 C36A 147.2(12) . . . . ?
C23 C22 C27 C26 -3.7(11) . . . . ?
C23 C22 C27 C34 -178.8(8) . . . . ?
C23 C24 C25 C26 -1.3(14) . . . . ?
C23 C24 C25 C31 176.0(9) . . . . ?
C24 C23 C28 C29 -47.7(14) . . . . ?
C24 C23 C28 C30 72.7(13) . . . . ?
C24 C25 C26 C27 0.2(12) . . . . ?
C24 C25 C31 C32 -4.6(15) . . . . ?
C24 C25 C31 C33 -128.8(12) . . . . ?
C24 C25 C31 C74 -35.7(17) . . . . ?
C24 C25 C31 C75 -158.8(15) . . . . ?
C25 C26 C27 C22 2.3(12) . . . . ?
C25 C26 C27 C34 177.4(7) . . . . ?
C26 C25 C31 C32 172.6(10) . . . . ?
C26 C25 C31 C33 48.4(13) . . . . ?
C26 C25 C31 C74 141.5(14) . . . . ?
C26 C25 C31 C75 18.4(18) . . . . ?
C26 C27 C34 C35A 92.0(14) . . . . ?
C26 C27 C34 C35 50.3(12) . . . . ?
C26 C27 C34 C36 -76.9(12) . . . . ?
C26 C27 C34 C36A -27.8(13) . . . . ?
C27 C22 C23 La1 -66.8(7) . . . . ?
C27 C22 C23 C24 2.7(13) . . . . ?
C27 C22 C23 C28 -179.2(8) . . . . ?
C28 C23 C24 La1 112.3(9) . . . . ?
C28 C23 C24 C25 -178.3(9) . . . . ?
C31 C25 C26 C27 -177.2(8) . . . . ?
C37 C38 C39 C40 -1.9(15) . . . . ?
C37 C38 C43 C44 86.4(11) . . . . ?
C37 C38 C43 C48 -91.8(11) . . . . ?
C37 C42 C58 La1 -0.4(10) . . . . ?
C37 C42 C58 C59 88.7(10) . . . . ?
C37 C42 C58 C63 -91.2(10) . . . . ?
C38 C37 C42 C41 -3.1(13) . . . . ?
C38 C37 C42 C58 177.0(8) . . . . ?
C38 C39 C40 C41 -1.5(16) . . . . ?
C38 C43 C44 C45 -175.8(8) . . . . ?
C38 C43 C44 C49 3.0(12) . . . . ?
C38 C43 C48 C47 177.2(8) . . . . ?
C38 C43 C48 C55 -3.9(13) . . . . ?
C39 C38 C43 C44 -89.9(11) . . . . ?
C39 C38 C43 C48 91.9(11) . . . . ?
C39 C40 C41 C42 2.6(16) . . . . ?
C40 C41 C42 C37 -0.3(15) . . . . ?
C40 C41 C42 C58 179.5(9) . . . . ?
C41 C42 C58 La1 179.7(7) . . . . ?
C41 C42 C58 C59 -91.2(11) . . . . ?
C41 C42 C58 C63 88.9(10) . . . . ?
C42 C37 C38 C39 4.2(14) . . . . ?
C42 C37 C38 C43 -172.3(8) . . . . ?
C42 C58 C59 La1 -117.3(6) . . . . ?
C42 C58 C59 C60 172.9(7) . . . . ?
C42 C58 C59 C64 6.6(11) . . . . ?
C42 C58 C63 La1 118.2(6) . . . . ?
C42 C58 C63 C62 178.7(7) . . . . ?
C42 C58 C63 C70 2.7(12) . . . . ?
C43 C38 C39 C40 174.5(9) . . . . ?
C43 C44 C45 C46 -1.9(14) . . . . ?
C43 C44 C49 C50 93.9(12) . . . . ?
C43 C44 C49 C50A 123.3(16) . . . . ?
C43 C44 C49 C51 -139.6(10) . . . . ?
C43 C44 C49 C51A -107(2) . . . . ?
C43 C48 C55 C56 -121.5(9) . . . . ?
C43 C48 C55 C57 113.9(11) . . . . ?
C44 C43 C48 C47 -0.9(13) . . . . ?
C44 C43 C48 C55 177.9(8) . . . . ?
C44 C45 C46 C47 0.1(14) . . . . ?
C44 C45 C46 C52 -179.0(8) . . . . ?
C45 C44 C49 C50 -87.3(12) . . . . ?
C45 C44 C49 C50A -57.9(18) . . . . ?
C45 C44 C49 C51 39.2(12) . . . . ?
C45 C44 C49 C51A 72(2) . . . . ?
C45 C46 C47 C48 1.3(14) . . . . ?
C45 C46 C52 C53 110.3(11) . . . . ?
C45 C46 C52 C54 -122.5(10) . . . . ?
C46 C47 C48 C43 -0.9(13) . . . . ?
C46 C47 C48 C55 -179.7(8) . . . . ?
C47 C46 C52 C53 -68.9(12) . . . . ?
C47 C46 C52 C54 58.4(13) . . . . ?
C47 C48 C55 C56 57.4(12) . . . . ?
C47 C48 C55 C57 -67.2(12) . . . . ?
C48 C43 C44 C45 2.3(13) . . . . ?
C48 C43 C44 C49 -178.9(8) . . . . ?
C49 C44 C45 C46 179.3(8) . . . . ?
C52 C46 C47 C48 -179.6(8) . . . . ?
C58 C59 C60 La1 68.8(7) . . . . ?
C58 C59 C60 C61 6.7(12) . . . . ?
C58 C59 C64 C65 87.8(10) . . . . ?
C58 C59 C64 C66 -147.4(8) . . . . ?
C58 C63 C70 C71 -127.8(9) . . . . ?
C58 C63 C70 C72 107.6(11) . . . . ?
C59 C58 C63 La1 -61.8(7) . . . . ?
C59 C58 C63 C62 -1.2(12) . . . . ?
C59 C58 C63 C70 -177.3(8) . . . . ?
C59 C60 C61 La1 59.9(7) . . . . ?
C59 C60 C61 C62 2.2(12) . . . . ?
C59 C60 C61 C67 -176.9(8) . . . . ?
C60 C59 C64 C65 -78.3(11) . . . . ?
C60 C59 C64 C66 46.4(11) . . . . ?
C60 C61 C62 La1 60.3(7) . . . . ?
C60 C61 C62 C63 -10.9(12) . . . . ?
C60 C61 C67 C68 126.7(10) . . . . ?
C60 C61 C67 C69 3.7(12) . . . . ?
C61 C62 C63 La1 72.5(8) . . . . ?
C61 C62 C63 C58 10.4(12) . . . . ?
C61 C62 C63 C70 -173.4(8) . . . . ?
C62 C61 C67 C68 -52.3(12) . . . . ?
C62 C61 C67 C69 -175.3(9) . . . . ?
C62 C63 C70 C71 56.2(12) . . . . ?
C62 C63 C70 C72 -68.4(12) . . . . ?
C63 C58 C59 La1 62.6(7) . . . . ?
C63 C58 C59 C60 -7.1(12) . . . . ?
C63 C58 C59 C64 -173.5(7) . . . . ?
C64 C59 C60 La1 -124.5(7) . . . . ?
C64 C59 C60 C61 173.4(8) . . . . ?
C67 C61 C62 La1 -120.7(7) . . . . ?
C67 C61 C62 C63 168.1(8) . . . . ?

_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_crs289
_database_code_depnum_ccdc_archive 'CCDC 2328071'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H108 N2 S2 Sm'
_chemical_formula_sum            'C84 H108 N2 S2 Sm'
_chemical_formula_weight         1360.19
_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'
N N 0.0061 0.0033 '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'
Sm Sm -0.1638 3.4418 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.0032(13)
_cell_length_b                   18.7417(15)
_cell_length_c                   24.3011(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7288.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.9253.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.1580
1.00 -1.00 1.00 0.1080
-1.00 -1.00 1.00 0.1220
1.00 1.00 -1.00 0.1400
-2.00 1.00 -2.00 0.1560
2.00 -1.00 2.00 0.1050
-2.00 -1.00 2.00 0.1170
2.00 1.00 -2.00 0.1390
1.00 -1.00 2.00 0.1200
1.00 1.00 -2.00 0.1630
-1.00 -2.00 -2.00 0.1020
1.00 2.00 2.00 0.0900
-2.00 1.00 -1.00 0.1430
2.00 -2.00 1.00 0.1140
1.00 2.00 0.00 0.1080
2.00 0.00 1.00 0.0970
-1.00 -2.00 0.00 0.1160
-1.00 0.00 1.00 0.1190
1.00 0.00 -1.00 0.1340
1.00 0.00 -2.00 0.1370
-2.00 1.00 2.00 0.1120
-1.00 1.00 1.00 0.1220
0.00 -1.00 -2.00 0.1090
2.00 -2.00 -1.00 0.1270
-1.00 2.00 1.00 0.1240
0.00 -2.00 -1.00 0.1120
0.00 -2.00 1.00 0.1280
-1.00 0.00 -2.00 0.1510
1.00 0.00 2.00 0.1180
0.00 1.00 1.00 0.1070
1.00 1.00 2.00 0.0970

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.206
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            88008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.521
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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                   ?
_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                9327
_reflns_number_total             11106
_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       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (XT)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         11106
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.150
_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)+(0.0342P)²+7.4898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C32-C31 = C33A-C31 = C33-C31 = C32A-C31
 1.54 with sigma of 0.02
 C35A-C34 = C35-C34 = C36-C34 = C36A-C34
 1.54 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C32 \\sim C33 \\sim C33A \\sim C32A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
3. Others
 Fixed Sof: Sm1(0.5) H31(0.7) H31A(0.3) C32(0.7) H32A(0.7) H32B(0.7) H32C(0.7)
 C33(0.7) H33A(0.7) H33B(0.7) H33C(0.7) H34(0.5) H34A(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C33A(0.3) H33D(0.3)
 H33E(0.3) H33F(0.3) C35A(0.5) H35D(0.5) H35E(0.5) H35F(0.5) C32A(0.3)
 H32D(0.3) H32E(0.3) H32F(0.3) C36A(0.5) H36D(0.5) H36E(0.5) H36F(0.5)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C31(H31A), C34(H34),
 C34(H34A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C26(H26), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42)
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), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C33A(H33D,H33E,H33F), C35A(H35D,H35E,H35F), C32A(H32D,
 H32E,H32F), C36A(H36D,H36E,H36F)
;
_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
Sm1 Sm 0.51285(2) 0.32469(2) 0.74328(2) 0.01845(8) Uani 0.5 1 d . . P . .
S1 S 0.42885(3) 0.27395(3) 0.65444(2) 0.02187(10) Uani 1 1 d . . . . .
N1 N 0.51175(10) 0.44302(8) 0.77658(6) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.32748(12) 0.23782(10) 0.65869(7) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.28125(12) 0.23929(11) 0.70772(7) 0.0217(4) Uani 1 1 d . . . . .
C3 C 0.20431(14) 0.20478(13) 0.71071(8) 0.0278(4) Uani 1 1 d . . . . .
H3 H 0.173459 0.206033 0.744096 0.033 Uiso 1 1 calc R U . . .
C4 C 0.17202(14) 0.16858(13) 0.66561(9) 0.0302(5) Uani 1 1 d . . . . .
H4 H 0.120519 0.143617 0.668378 0.036 Uiso 1 1 calc R U . . .
C5 C 0.21625(13) 0.16941(12) 0.61629(8) 0.0258(4) Uani 1 1 d . . . . .
H5 H 0.193497 0.146061 0.584990 0.031 Uiso 1 1 calc R U . . .
C6 C 0.29311(12) 0.20372(10) 0.61183(7) 0.0189(3) Uani 1 1 d . . . . .
C7 C 0.31344(13) 0.27798(12) 0.75736(7) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.29940(12) 0.35271(11) 0.76160(7) 0.0215(4) Uani 1 1 d . . . . .
C9 C 0.32252(13) 0.38788(12) 0.80995(8) 0.0245(4) Uani 1 1 d . . . . .
H9 H 0.314537 0.438018 0.812325 0.029 Uiso 1 1 calc R U . . .
C10 C 0.35705(13) 0.35186(12) 0.85506(8) 0.0245(4) Uani 1 1 d . . . . .
C11 C 0.37265(13) 0.27970(12) 0.84925(8) 0.0258(4) Uani 1 1 d . . . . .
H11 H 0.398418 0.254898 0.878818 0.031 Uiso 1 1 calc R U . . .
C12 C 0.35175(13) 0.24129(12) 0.80101(8) 0.0248(4) Uani 1 1 d . . . . .
C13 C 0.25422(13) 0.39362(11) 0.71607(8) 0.0240(4) Uani 1 1 d . . . . .
H13 H 0.270689 0.372181 0.679986 0.029 Uiso 1 1 calc R U . . .
C14 C 0.15968(16) 0.38608(16) 0.72213(11) 0.0416(6) Uani 1 1 d . . . . .
H14A H 0.144774 0.335376 0.723087 0.062 Uiso 1 1 calc R U . . .
H14B H 0.131951 0.409008 0.690827 0.062 Uiso 1 1 calc R U . . .
H14C H 0.141637 0.409007 0.756372 0.062 Uiso 1 1 calc R U . . .
C15 C 0.27493(14) 0.47318(12) 0.71419(9) 0.0291(4) Uani 1 1 d . . . . .
H15A H 0.250625 0.496940 0.746355 0.044 Uiso 1 1 calc R U . . .
H15B H 0.251725 0.494113 0.680541 0.044 Uiso 1 1 calc R U . . .
H15C H 0.335712 0.479523 0.714469 0.044 Uiso 1 1 calc R U . . .
C16 C 0.37140(14) 0.39322(13) 0.90837(8) 0.0293(5) Uani 1 1 d . . . . .
H16 H 0.398733 0.439416 0.898363 0.035 Uiso 1 1 calc R U . . .
C17 C 0.28738(16) 0.41111(15) 0.93560(10) 0.0377(5) Uani 1 1 d . . . . .
H17A H 0.258673 0.366812 0.945681 0.057 Uiso 1 1 calc R U . . .
H17B H 0.252676 0.438198 0.909763 0.057 Uiso 1 1 calc R U . . .
H17C H 0.297182 0.439732 0.968723 0.057 Uiso 1 1 calc R U . . .
C18 C 0.42744(17) 0.35617(17) 0.94942(9) 0.0414(6) Uani 1 1 d . . . . .
H18A H 0.437161 0.387691 0.980947 0.062 Uiso 1 1 calc R U . . .
H18B H 0.480944 0.344664 0.931913 0.062 Uiso 1 1 calc R U . . .
H18C H 0.400589 0.312104 0.962014 0.062 Uiso 1 1 calc R U . . .
C19 C 0.36876(15) 0.16083(12) 0.80330(9) 0.0298(4) Uani 1 1 d . . . . .
H19 H 0.418631 0.155007 0.827689 0.036 Uiso 1 1 calc R U . . .
C20 C 0.29665(17) 0.12271(15) 0.83297(10) 0.0393(6) Uani 1 1 d . . . . .
H20A H 0.285301 0.146721 0.868004 0.059 Uiso 1 1 calc R U . . .
H20B H 0.312178 0.072950 0.839959 0.059 Uiso 1 1 calc R U . . .
H20C H 0.246497 0.124161 0.809858 0.059 Uiso 1 1 calc R U . . .
C21 C 0.39017(16) 0.12132(13) 0.74992(9) 0.0321(5) Uani 1 1 d . . . . .
H21A H 0.339151 0.114212 0.728298 0.048 Uiso 1 1 calc R U . . .
H21B H 0.414882 0.074879 0.758783 0.048 Uiso 1 1 calc R U . . .
H21C H 0.430157 0.149603 0.728544 0.048 Uiso 1 1 calc R U . . .
C22 C 0.33679(12) 0.20417(10) 0.55738(7) 0.0185(3) Uani 1 1 d . . . . .
C23 C 0.39207(13) 0.14868(10) 0.54328(8) 0.0216(4) Uani 1 1 d . . . . .
C24 C 0.42835(14) 0.14791(11) 0.49123(8) 0.0257(4) Uani 1 1 d . . . . .
H24 H 0.465368 0.110250 0.481725 0.031 Uiso 1 1 calc R U . . .
C25 C 0.41166(14) 0.20097(12) 0.45286(8) 0.0262(4) Uani 1 1 d . . . . .
C26 C 0.35824(13) 0.25585(11) 0.46767(8) 0.0246(4) Uani 1 1 d . . . . .
H26 H 0.346719 0.292494 0.441749 0.029 Uiso 1 1 calc R U . . .
C27 C 0.32080(12) 0.25901(10) 0.51952(8) 0.0205(4) Uani 1 1 d . . . . .
C28 C 0.41276(15) 0.08974(11) 0.58402(9) 0.0282(4) Uani 1 1 d . . . . .
H28 H 0.399265 0.107793 0.621708 0.034 Uiso 1 1 calc R U . . .
C29 C 0.35721(18) 0.02454(12) 0.57303(10) 0.0385(6) Uani 1 1 d . . . . .
H29A H 0.298357 0.038138 0.576783 0.058 Uiso 1 1 calc R U . . .
H29B H 0.370433 -0.013102 0.599635 0.058 Uiso 1 1 calc R U . . .
H29C H 0.367370 0.006929 0.535650 0.058 Uiso 1 1 calc R U . . .
C30 C 0.50508(17) 0.06883(13) 0.58345(10) 0.0376(5) Uani 1 1 d . . . . .
H30A H 0.517798 0.043362 0.549237 0.056 Uiso 1 1 calc R U . . .
H30B H 0.517006 0.037811 0.614950 0.056 Uiso 1 1 calc R U . . .
H30C H 0.539614 0.111900 0.585794 0.056 Uiso 1 1 calc R U . . .
C31 C 0.45198(17) 0.20034(14) 0.39618(10) 0.0371(5) Uani 1 1 d D . . . .
H31 H 0.433798 0.243427 0.375062 0.044 Uiso 0.7 1 calc R U P A 1
H31A H 0.479912 0.247925 0.393300 0.044 Uiso 0.3 1 calc R U P B 2
C32 C 0.4270(3) 0.1316(2) 0.36398(15) 0.0466(9) Uani 0.7 1 d D U P C 1
H32A H 0.444461 0.089435 0.384859 0.070 Uiso 0.7 1 calc R U P C 1
H32B H 0.454575 0.131567 0.327968 0.070 Uiso 0.7 1 calc R U P C 1
H32C H 0.366268 0.130632 0.358862 0.070 Uiso 0.7 1 calc R U P C 1
C33 C 0.5469(3) 0.2003(3) 0.4016(2) 0.0589(13) Uani 0.7 1 d D U P C 1
H33A H 0.564291 0.239352 0.425818 0.088 Uiso 0.7 1 calc R U P C 1
H33B H 0.572226 0.206681 0.365199 0.088 Uiso 0.7 1 calc R U P C 1
H33C H 0.565319 0.154694 0.417243 0.088 Uiso 0.7 1 calc R U P C 1
C34 C 0.26690(13) 0.32313(11) 0.53415(8) 0.0257(4) Uani 1 1 d D . . . .
H34 H 0.255225 0.320766 0.574536 0.031 Uiso 0.5 1 calc R U P D 1
H34A H 0.233373 0.309355 0.567212 0.031 Uiso 0.5 1 calc R U P E 2
C35 C 0.1858(5) 0.3243(5) 0.5055(4) 0.052(2) Uani 0.5 1 d D . P F 1
H35A H 0.195071 0.322787 0.465632 0.078 Uiso 0.5 1 calc R U P F 1
H35B H 0.155705 0.368146 0.515038 0.078 Uiso 0.5 1 calc R U P F 1
H35C H 0.152647 0.282824 0.516684 0.078 Uiso 0.5 1 calc R U P F 1
C36 C 0.3156(4) 0.3952(3) 0.5228(3) 0.0400(14) Uani 0.5 1 d D . P F 1
H36A H 0.371007 0.392793 0.539900 0.060 Uiso 0.5 1 calc R U P F 1
H36B H 0.284236 0.435201 0.538538 0.060 Uiso 0.5 1 calc R U P F 1
H36C H 0.321678 0.402097 0.483067 0.060 Uiso 0.5 1 calc R U P F 1
C37 C 0.50253(12) 0.49846(10) 0.81413(8) 0.0196(3) Uani 1 1 d . . . . .
C38 C 0.45000(12) 0.55757(11) 0.80699(8) 0.0233(4) Uani 1 1 d . . . . .
H38 H 0.422031 0.564990 0.772989 0.028 Uiso 1 1 calc R U . . .
C39 C 0.43933(14) 0.60519(12) 0.85022(9) 0.0300(5) Uani 1 1 d . . . . .
H39 H 0.402803 0.644724 0.845777 0.036 Uiso 1 1 calc R U . . .
C40 C 0.48134(14) 0.59601(13) 0.90012(9) 0.0302(5) Uani 1 1 d . . . . .
H40 H 0.473714 0.629215 0.929222 0.036 Uiso 1 1 calc R U . . .
C41 C 0.53408(14) 0.53825(12) 0.90682(8) 0.0269(4) Uani 1 1 d . . . . .
H41 H 0.563245 0.531981 0.940526 0.032 Uiso 1 1 calc R U . . .
C42 C 0.54453(13) 0.48944(11) 0.86451(8) 0.0233(4) Uani 1 1 d . . . . .
H42 H 0.580361 0.449563 0.869584 0.028 Uiso 1 1 calc R U . . .
C33A C 0.5170(8) 0.1502(7) 0.3839(5) 0.063(2) Uani 0.3 1 d D U P C 2
H33D H 0.557471 0.149432 0.414132 0.095 Uiso 0.3 1 calc R U P C 2
H33E H 0.545157 0.164286 0.349791 0.095 Uiso 0.3 1 calc R U P C 2
H33F H 0.492679 0.102541 0.379369 0.095 Uiso 0.3 1 calc R U P C 2
C35A C 0.2037(5) 0.3425(5) 0.4883(3) 0.0354(16) Uani 0.5 1 d D . P F 2
H35D H 0.234004 0.358520 0.455532 0.053 Uiso 0.5 1 calc R U P F 2
H35E H 0.166998 0.380910 0.501266 0.053 Uiso 0.5 1 calc R U P F 2
H35F H 0.170026 0.300504 0.479189 0.053 Uiso 0.5 1 calc R U P F 2
C32A C 0.3818(6) 0.2029(6) 0.3516(3) 0.046(2) Uani 0.3 1 d D U P C 2
H32D H 0.354427 0.156165 0.349295 0.069 Uiso 0.3 1 calc R U P C 2
H32E H 0.406412 0.214764 0.315793 0.069 Uiso 0.3 1 calc R U P C 2
H32F H 0.340489 0.239205 0.361584 0.069 Uiso 0.3 1 calc R U P C 2
C36A C 0.3179(4) 0.3836(3) 0.5502(3) 0.0394(14) Uani 0.5 1 d D . P F 2
H36D H 0.354825 0.369685 0.580479 0.059 Uiso 0.5 1 calc R U P F 2
H36E H 0.281661 0.422815 0.562139 0.059 Uiso 0.5 1 calc R U P F 2
H36F H 0.351569 0.399191 0.518718 0.059 Uiso 0.5 1 calc R U P F 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
Sm1 Cnt1 2.700(1) . ?
Sm1 Cnt1 3.214(1) 3_656 ?
Sm1 S1 2.8199(6) 3_656 ?
Sm1 S1 2.7152(6) . ?
Sm1 N1 2.3608(16) . ?
Sm1 N1 2.3036(16) 3_656 ?
Sm1 C7 2.915(2) 3_656 ?
Sm1 C8 3.053(2) 3_656 ?
Sm1 C11 3.021(2) 3_656 ?
Sm1 C12 2.881(2) 3_656 ?
S1 C1 1.7609(19) . ?
N1 N1 1.346(3) 3_656 ?
N1 C37 1.391(2) . ?
C1 C2 1.403(3) . ?
C1 C6 1.417(2) . ?
C2 C3 1.393(3) . ?
C2 C7 1.499(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 C22 1.497(3) . ?
C7 C8 1.422(3) . ?
C7 C12 1.405(3) . ?
C8 C9 1.397(3) . ?
C8 C13 1.528(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(3) . ?
C10 C11 1.382(3) . ?
C10 C16 1.527(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.416(3) . ?
C12 C19 1.533(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.527(3) . ?
C13 C15 1.528(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 1.535(3) . ?
C16 C18 1.511(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 1.537(3) . ?
C19 C21 1.532(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 1.408(3) . ?
C22 C27 1.403(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.520(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 C26 1.385(3) . ?
C25 C31 1.521(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(3) . ?
C27 C34 1.521(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.535(3) . ?
C28 C30 1.529(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 H31A 1.0000 . ?
C31 C32 1.559(5) . ?
C31 C33 1.525(6) . ?
C31 C33A 1.433(11) . ?
C31 C32A 1.562(9) . ?
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 H34A 1.0000 . ?
C34 C35 1.473(9) . ?
C34 C36 1.583(6) . ?
C34 C35A 1.548(7) . ?
C34 C36A 1.450(6) . ?
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 1.401(3) . ?
C37 C42 1.407(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(3) . ?
C42 H42 0.9500 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 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
Cnt1 Sm1 Cnt1 172.80(4) . 3_656 ?
S1 Sm1 S1 138.29(2) . 3_656 ?
S1 Sm1 C7 65.66(4) 3_656 3_656 ?
S1 Sm1 C7 111.27(4) . 3_656 ?
S1 Sm1 C8 76.50(4) 3_656 3_656 ?
S1 Sm1 C8 121.11(4) . 3_656 ?
S1 Sm1 C11 111.18(4) 3_656 3_656 ?
S1 Sm1 C11 67.09(4) . 3_656 ?
S1 Sm1 C12 83.41(4) . 3_656 ?
S1 Sm1 C12 84.11(4) 3_656 3_656 ?
N1 Sm1 S1 94.93(4) 3_656 . ?
N1 Sm1 S1 124.47(4) 3_656 3_656 ?
N1 Sm1 S1 90.98(4) . 3_656 ?
N1 Sm1 S1 126.72(4) . . ?
N1 Sm1 N1 33.50(7) 3_656 . ?
N1 Sm1 C7 116.81(6) 3_656 3_656 ?
N1 Sm1 C7 106.92(6) . 3_656 ?
N1 Sm1 C8 89.68(6) 3_656 3_656 ?
N1 Sm1 C8 81.89(6) . 3_656 ?
N1 Sm1 C11 121.45(6) . 3_656 ?
N1 Sm1 C11 102.49(6) 3_656 3_656 ?
N1 Sm1 C12 124.94(6) 3_656 3_656 ?
N1 Sm1 C12 130.05(6) . 3_656 ?
C7 Sm1 C8 27.45(6) 3_656 3_656 ?
C7 Sm1 C11 48.21(5) 3_656 3_656 ?
C11 Sm1 C8 54.69(5) 3_656 3_656 ?
C12 Sm1 C7 28.05(6) 3_656 3_656 ?
C12 Sm1 C8 48.58(6) 3_656 3_656 ?
C12 Sm1 C11 27.63(5) 3_656 3_656 ?
Sm1 S1 Sm1 10.667(10) . 3_656 ?
C1 S1 Sm1 112.51(6) . 3_656 ?
C1 S1 Sm1 122.97(6) . . ?
Sm1 N1 Sm1 12.847(13) 3_656 . ?
N1 N1 Sm1 70.91(4) 3_656 . ?
N1 N1 Sm1 75.58(4) 3_656 3_656 ?
N1 N1 C37 126.89(12) 3_656 . ?
C37 N1 Sm1 158.05(13) . . ?
C37 N1 Sm1 147.00(13) . 3_656 ?
C2 C1 S1 121.88(14) . . ?
C2 C1 C6 119.13(17) . . ?
C6 C1 S1 118.94(14) . . ?
C1 C2 C7 120.79(17) . . ?
C3 C2 C1 120.10(18) . . ?
C3 C2 C7 119.11(17) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.98(19) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.00(19) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.43(18) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C22 121.79(17) . . ?
C5 C6 C1 119.26(17) . . ?
C5 C6 C22 118.95(16) . . ?
C2 C7 Sm1 117.95(12) . 3_656 ?
C8 C7 Sm1 81.68(12) . 3_656 ?
C8 C7 C2 118.71(17) . . ?
C12 C7 Sm1 74.62(12) . 3_656 ?
C12 C7 C2 121.38(19) . . ?
C12 C7 C8 119.76(18) . . ?
C7 C8 Sm1 70.87(11) . 3_656 ?
C7 C8 C13 121.10(17) . . ?
C9 C8 Sm1 81.56(12) . 3_656 ?
C9 C8 C7 118.92(18) . . ?
C9 C8 C13 119.84(19) . . ?
C13 C8 Sm1 121.60(12) . 3_656 ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(2) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C16 118.6(2) . . ?
C11 C10 C9 117.56(18) . . ?
C11 C10 C16 123.78(19) . . ?
Sm1 C11 H11 115.9 3_656 . ?
C10 C11 Sm1 84.98(12) . 3_656 ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.64(19) . . ?
C12 C11 Sm1 70.66(12) . 3_656 ?
C12 C11 H11 118.7 . . ?
C7 C12 Sm1 77.32(12) . 3_656 ?
C7 C12 C11 118.6(2) . . ?
C7 C12 C19 125.90(18) . . ?
C11 C12 Sm1 81.71(12) . 3_656 ?
C11 C12 C19 115.35(18) . . ?
C19 C12 Sm1 114.44(14) . 3_656 ?
C8 C13 H13 108.0 . . ?
C8 C13 C15 114.12(17) . . ?
C14 C13 C8 110.65(17) . . ?
C14 C13 H13 108.0 . . ?
C14 C13 C15 107.9(2) . . ?
C15 C13 H13 108.0 . . ?
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 107.4 . . ?
C10 C16 C17 110.16(18) . . ?
C17 C16 H16 107.4 . . ?
C18 C16 C10 114.6(2) . . ?
C18 C16 H16 107.4 . . ?
C18 C16 C17 109.62(19) . . ?
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 105.7 . . ?
C12 C19 C20 109.9(2) . . ?
C20 C19 H19 105.7 . . ?
C21 C19 C12 118.96(18) . . ?
C21 C19 H19 105.7 . . ?
C21 C19 C20 109.90(19) . . ?
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 120.29(17) . . ?
C27 C22 C6 119.92(17) . . ?
C27 C22 C23 119.76(17) . . ?
C22 C23 C28 121.03(17) . . ?
C24 C23 C22 119.39(18) . . ?
C24 C23 C28 119.58(18) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.50(19) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C31 121.4(2) . . ?
C26 C25 C24 118.41(19) . . ?
C26 C25 C31 120.2(2) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.07(19) . . ?
C27 C26 H26 119.0 . . ?
C22 C27 C34 121.93(17) . . ?
C26 C27 C22 118.83(18) . . ?
C26 C27 C34 119.19(17) . . ?
C23 C28 H28 107.7 . . ?
C23 C28 C29 109.83(18) . . ?
C23 C28 C30 113.02(19) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 110.74(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 . . ?
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 109.6 . . ?
C25 C31 H31A 104.2 . . ?
C25 C31 C32 110.6(2) . . ?
C25 C31 C33 110.2(2) . . ?
C25 C31 C32A 108.9(4) . . ?
C32 C31 H31 109.6 . . ?
C33 C31 H31 109.6 . . ?
C33 C31 C32 107.3(3) . . ?
C33A C31 C25 120.1(5) . . ?
C33A C31 H31A 104.2 . . ?
C33A C31 C32A 113.4(7) . . ?
C32A C31 H31A 104.2 . . ?
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 . . ?
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 107.5 . . ?
C27 C34 H34A 106.7 . . ?
C27 C34 C36 110.7(3) . . ?
C27 C34 C35A 112.8(4) . . ?
C35 C34 C27 113.6(4) . . ?
C35 C34 H34 107.5 . . ?
C35 C34 C36 109.8(5) . . ?
C36 C34 H34 107.5 . . ?
C35A C34 H34A 106.7 . . ?
C36A C34 C27 111.2(3) . . ?
C36A C34 H34A 106.7 . . ?
C36A C34 C35A 112.2(4) . . ?
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 . . ?
N1 C37 C38 124.97(17) . . ?
N1 C37 C42 115.50(17) . . ?
C38 C37 C42 119.29(18) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.21(19) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(2) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.51(19) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.6(2) . . ?
C41 C42 H42 119.7 . . ?
C31 C33A H33D 109.5 . . ?
C31 C33A H33E 109.5 . . ?
C31 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C31 C32A H32D 109.5 . . ?
C31 C32A H32E 109.5 . . ?
C31 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C34 C36A H36D 109.5 . . ?
C34 C36A H36E 109.5 . . ?
C34 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 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
Sm1 S1 C1 C2 6.0(2) . . . . ?
Sm1 S1 C1 C2 3.63(19) 3_656 . . . ?
Sm1 S1 C1 C6 -171.34(12) . . . . ?
Sm1 S1 C1 C6 -173.72(13) 3_656 . . . ?
Sm1 N1 C37 C38 -109.9(2) 3_656 . . . ?
Sm1 N1 C37 C38 -124.4(3) . . . . ?
Sm1 N1 C37 C42 64.4(3) 3_656 . . . ?
Sm1 N1 C37 C42 49.9(4) . . . . ?
Sm1 C7 C8 C9 -68.33(17) 3_656 . . . ?
Sm1 C7 C8 C13 116.01(17) 3_656 . . . ?
Sm1 C7 C12 C11 73.07(18) 3_656 . . . ?
Sm1 C7 C12 C19 -111.1(2) 3_656 . . . ?
Sm1 C8 C9 C10 -64.31(19) 3_656 . . . ?
Sm1 C8 C13 C14 167.63(16) 3_656 . . . ?
Sm1 C8 C13 C15 -70.4(2) 3_656 . . . ?
Sm1 C11 C12 C7 -70.60(17) 3_656 . . . ?
Sm1 C11 C12 C19 113.17(18) 3_656 . . . ?
Sm1 C12 C19 C20 174.13(14) 3_656 . . . ?
Sm1 C12 C19 C21 -58.0(2) 3_656 . . . ?
S1 C1 C2 C3 -174.47(17) . . . . ?
S1 C1 C2 C7 5.8(3) . . . . ?
S1 C1 C6 C5 174.22(16) . . . . ?
S1 C1 C6 C22 -6.4(3) . . . . ?
N1 N1 C37 C38 15.8(3) 3_656 . . . ?
N1 N1 C37 C42 -169.9(2) 3_656 . . . ?
N1 C37 C38 C39 172.83(19) . . . . ?
N1 C37 C42 C41 -174.43(18) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C7 Sm1 -12.2(3) . . . 3_656 ?
C1 C2 C7 C8 83.8(2) . . . . ?
C1 C2 C7 C12 -100.6(2) . . . . ?
C1 C6 C22 C23 91.5(2) . . . . ?
C1 C6 C22 C27 -90.4(2) . . . . ?
C2 C1 C6 C5 -3.2(3) . . . . ?
C2 C1 C6 C22 176.16(18) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C2 C7 C8 Sm1 -117.39(17) . . . 3_656 ?
C2 C7 C8 C9 174.28(18) . . . . ?
C2 C7 C8 C13 -1.4(3) . . . . ?
C2 C7 C12 Sm1 113.68(18) . . . 3_656 ?
C2 C7 C12 C11 -173.25(19) . . . . ?
C2 C7 C12 C19 2.5(3) . . . . ?
C3 C2 C7 Sm1 168.03(16) . . . 3_656 ?
C3 C2 C7 C8 -96.0(2) . . . . ?
C3 C2 C7 C12 79.6(3) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C22 -178.6(2) . . . . ?
C5 C6 C22 C23 -89.1(2) . . . . ?
C5 C6 C22 C27 89.0(2) . . . . ?
C6 C1 C2 C3 2.9(3) . . . . ?
C6 C1 C2 C7 -176.89(18) . . . . ?
C6 C22 C23 C24 176.31(18) . . . . ?
C6 C22 C23 C28 -3.8(3) . . . . ?
C6 C22 C27 C26 -175.99(18) . . . . ?
C6 C22 C27 C34 6.6(3) . . . . ?
C7 C2 C3 C4 179.7(2) . . . . ?
C7 C8 C9 C10 -1.7(3) . . . . ?
C7 C8 C13 C14 82.1(2) . . . . ?
C7 C8 C13 C15 -155.90(19) . . . . ?
C7 C12 C19 C20 -94.1(3) . . . . ?
C7 C12 C19 C21 33.8(3) . . . . ?
C8 C7 C12 Sm1 -70.72(17) . . . 3_656 ?
C8 C7 C12 C11 2.3(3) . . . . ?
C8 C7 C12 C19 178.1(2) . . . . ?
C8 C9 C10 C11 3.8(3) . . . . ?
C8 C9 C10 C16 -173.30(18) . . . . ?
C9 C8 C13 C14 -93.5(2) . . . . ?
C9 C8 C13 C15 28.5(3) . . . . ?
C9 C10 C11 Sm1 60.33(17) . . . 3_656 ?
C9 C10 C11 C12 -2.9(3) . . . . ?
C9 C10 C16 C17 70.3(2) . . . . ?
C9 C10 C16 C18 -165.6(2) . . . . ?
C10 C11 C12 Sm1 70.43(19) . . . 3_656 ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C10 C11 C12 C19 -176.40(19) . . . . ?
C11 C10 C16 C17 -106.7(2) . . . . ?
C11 C10 C16 C18 17.5(3) . . . . ?
C11 C12 C19 C20 81.8(2) . . . . ?
C11 C12 C19 C21 -150.3(2) . . . . ?
C12 C7 C8 Sm1 66.90(17) . . . 3_656 ?
C12 C7 C8 C9 -1.4(3) . . . . ?
C12 C7 C8 C13 -177.09(18) . . . . ?
C13 C8 C9 C10 173.98(18) . . . . ?
C16 C10 C11 Sm1 -122.70(18) . . . 3_656 ?
C16 C10 C11 C12 174.11(19) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C22 C23 C28 C29 96.5(2) . . . . ?
C22 C23 C28 C30 -139.3(2) . . . . ?
C22 C27 C34 C35 -110.3(4) . . . . ?
C22 C27 C34 C36 125.6(3) . . . . ?
C22 C27 C34 C35A -135.5(3) . . . . ?
C22 C27 C34 C36A 97.5(4) . . . . ?
C23 C22 C27 C26 2.2(3) . . . . ?
C23 C22 C27 C34 -175.26(18) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C23 C24 C25 C31 179.5(2) . . . . ?
C24 C23 C28 C29 -83.5(2) . . . . ?
C24 C23 C28 C30 40.7(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C24 C25 C31 C32 60.9(3) . . . . ?
C24 C25 C31 C33 -57.6(3) . . . . ?
C24 C25 C31 C33A -8.6(7) . . . . ?
C24 C25 C31 C32A 124.5(5) . . . . ?
C25 C26 C27 C22 -1.1(3) . . . . ?
C25 C26 C27 C34 176.4(2) . . . . ?
C26 C25 C31 C32 -120.3(3) . . . . ?
C26 C25 C31 C33 121.2(3) . . . . ?
C26 C25 C31 C33A 170.2(7) . . . . ?
C26 C25 C31 C32A -56.8(5) . . . . ?
C26 C27 C34 C35 72.3(5) . . . . ?
C26 C27 C34 C36 -51.8(4) . . . . ?
C26 C27 C34 C35A 47.1(4) . . . . ?
C26 C27 C34 C36A -79.9(4) . . . . ?
C27 C22 C23 C24 -1.8(3) . . . . ?
C27 C22 C23 C28 178.10(18) . . . . ?
C28 C23 C24 C25 -179.5(2) . . . . ?
C31 C25 C26 C27 -179.1(2) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C38 C37 C42 C41 0.2(3) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C39 C40 C41 C42 -0.6(3) . . . . ?
C40 C41 C42 C37 0.8(3) . . . . ?
C42 C37 C38 C39 -1.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_crs288
_database_code_depnum_ccdc_archive 'CCDC 2326839'
loop_
_audit_author_name
_audit_author_address
'Cary Stennett'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H108 N2 Nd S2'
_chemical_formula_sum            'C84 H108 N2 Nd S2'
_chemical_formula_weight         1354.08
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.9566(15)
_cell_length_b                   18.7918(17)
_cell_length_c                   24.254(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7272.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0700 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.9203.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 2.00 -2.00 0.0660
-1.00 1.00 0.00 0.0850
-1.00 -1.00 2.00 0.1390
2.00 -1.00 0.00 0.0650
-2.00 1.00 -2.00 0.0680
2.00 1.00 -2.00 0.0670
2.00 0.00 1.00 0.0510
1.00 0.00 1.00 0.0600
-2.00 -1.00 -2.00 0.0800
-1.00 -1.00 -2.00 0.0870
1.00 1.00 2.00 0.0610
-2.00 -2.00 -1.00 0.0950
1.00 1.00 0.00 0.0660
0.00 -1.00 -1.00 0.1000
-2.00 1.00 2.00 0.0980

_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            96047
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.651
_diffrn_reflns_theta_min         2.109
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_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                8027
_reflns_number_total             11139
_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         1.465
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         11139
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.028
_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)+(0.0545P)²+4.5279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1098
_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. Uiso/Uaniso restraints and constraints
C32 \\sim C32A \\sim C33 \\sim C33A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
3. Others
 Fixed Sof: H34(0.5) H34A(0.5) H31(0.7) H31A(0.3) C35(0.5) H35A(0.5) H35B(0.5)
 H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C32(0.7) H32A(0.7) H32B(0.7)
 H32C(0.7) C33(0.7) H33A(0.7) H33B(0.7) H33C(0.7) C33A(0.3) H33D(0.3) H33E(0.3)
 H33F(0.3) C32A(0.3) H32D(0.3) H32E(0.3) H32F(0.3) C36A(0.5) H36D(0.5)
 H36E(0.5) H36F(0.5) C35A(0.5) H35D(0.5) H35E(0.5) H35F(0.5)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C28(H28), C34(H34), C34(H34A), C16(H16), C19(H19), C31(H31),
 C31(H31A)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C3(H3), C4(H4), C5(H5), C9(H9), C26(H26), C38(H38), C11(H11),
 C42(H42), C39(H39), C40(H40), C41(H41)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C20(H20A,H20B,
 H20C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F), C32A(H32D,H32E,H32F), C36A(H36D,
 H36E,H36F), C35A(H35D,H35E,H35F)
;
_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 0.500000 0.67502(2) 0.250000 0.02404(6) Uani 1 2 d S T P . .
S1 S 0.42758(3) 0.72590(3) 0.34727(2) 0.02344(11) Uani 1 1 d . . . . .
N1 N 0.51195(11) 0.55510(9) 0.22356(7) 0.0222(4) Uani 1 1 d . . . . .
C22 C 0.33515(13) 0.79644(11) 0.44384(8) 0.0211(4) Uani 1 1 d . . . . .
C6 C 0.29138(14) 0.79650(11) 0.38924(8) 0.0211(4) Uani 1 1 d . . . . .
C23 C 0.39033(14) 0.85196(11) 0.45787(8) 0.0234(4) Uani 1 1 d . . . . .
C24 C 0.42631(15) 0.85299(12) 0.50990(9) 0.0277(5) Uani 1 1 d . . . . .
H24 H 0.463099 0.890788 0.519426 0.033 Uiso 1 1 calc R U . . .
C3 C 0.20416(15) 0.79607(13) 0.28967(9) 0.0283(5) Uani 1 1 d . . . . .
H3 H 0.173830 0.795130 0.255974 0.034 Uiso 1 1 calc R U . . .
C13 C 0.25546(15) 0.60727(12) 0.28520(9) 0.0267(5) Uani 1 1 d . . . . .
H13 H 0.272480 0.627904 0.321516 0.032 Uiso 1 1 calc R U . . .
C1 C 0.32652(13) 0.76261(11) 0.34255(8) 0.0207(4) Uani 1 1 d . . . . .
C4 C 0.17129(15) 0.83223(13) 0.33476(9) 0.0302(5) Uani 1 1 d . . . . .
H4 H 0.119854 0.857372 0.331671 0.036 Uiso 1 1 calc R U . . .
C5 C 0.21456(15) 0.83109(12) 0.38426(9) 0.0273(5) Uani 1 1 d . . . . .
H5 H 0.191345 0.854394 0.415482 0.033 Uiso 1 1 calc R U . . .
C25 C 0.40985(16) 0.79999(13) 0.54856(9) 0.0303(5) Uani 1 1 d . . . . .
C10 C 0.35990(14) 0.64896(13) 0.14640(8) 0.0266(5) Uani 1 1 d . . . . .
C27 C 0.31920(14) 0.74152(11) 0.48166(8) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.31416(14) 0.72274(12) 0.24386(8) 0.0225(4) Uani 1 1 d . . . . .
C37 C 0.50282(14) 0.49970(11) 0.18573(9) 0.0223(4) Uani 1 1 d . . . . .
C8 C 0.30111(14) 0.64806(12) 0.23979(8) 0.0229(4) Uani 1 1 d . . . . .
C12 C 0.35258(14) 0.75950(13) 0.20034(9) 0.0261(4) Uani 1 1 d . . . . .
C9 C 0.32581(14) 0.61342(13) 0.19187(9) 0.0267(5) Uani 1 1 d . . . . .
H9 H 0.319243 0.563243 0.189872 0.032 Uiso 1 1 calc R U . . .
C26 C 0.35652(15) 0.74500(12) 0.53363(9) 0.0285(5) Uani 1 1 d . . . . .
H26 H 0.345008 0.708492 0.559639 0.034 Uiso 1 1 calc R U . . .
C2 C 0.28065(14) 0.76138(12) 0.29325(8) 0.0226(4) Uani 1 1 d . . . . .
C28 C 0.41116(16) 0.91057(12) 0.41696(9) 0.0301(5) Uani 1 1 d . . . . .
H28 H 0.396726 0.892711 0.379301 0.036 Uiso 1 1 calc R U . . .
C34 C 0.26608(15) 0.67732(12) 0.46674(9) 0.0281(5) Uani 1 1 d . . . . .
H34 H 0.255664 0.679552 0.426118 0.034 Uiso 0.5 1 calc R U P A 1
H34A H 0.233746 0.690352 0.432893 0.034 Uiso 0.5 1 calc R U P B 2
C38 C 0.44992(14) 0.44099(12) 0.19281(9) 0.0267(5) Uani 1 1 d . . . . .
H38 H 0.422046 0.433453 0.226928 0.032 Uiso 1 1 calc R U . . .
C11 C 0.37405(14) 0.72139(13) 0.15226(9) 0.0271(5) Uani 1 1 d . . . . .
H11 H 0.399336 0.746448 0.122587 0.033 Uiso 1 1 calc R U . . .
C15 C 0.27481(16) 0.52775(13) 0.28618(11) 0.0333(5) Uani 1 1 d . . . . .
H15A H 0.249619 0.504915 0.253855 0.050 Uiso 1 1 calc R U . . .
H15B H 0.251590 0.506617 0.319811 0.050 Uiso 1 1 calc R U . . .
H15C H 0.335647 0.520658 0.285503 0.050 Uiso 1 1 calc R U . . .
C16 C 0.37436(16) 0.60764(14) 0.09291(9) 0.0331(5) Uani 1 1 d . . . . .
H16 H 0.403355 0.562173 0.102670 0.040 Uiso 1 1 calc R U . . .
C19 C 0.36950(16) 0.83987(13) 0.19794(10) 0.0313(5) Uani 1 1 d . . . . .
H19 H 0.419932 0.845755 0.173890 0.038 Uiso 1 1 calc R U . . .
C42 C 0.54501(15) 0.50873(12) 0.13537(9) 0.0264(5) Uani 1 1 d . . . . .
H42 H 0.581215 0.548346 0.130401 0.032 Uiso 1 1 calc R U . . .
C21 C 0.38977(17) 0.87893(13) 0.25143(10) 0.0324(5) Uani 1 1 d . . . . .
H21A H 0.338017 0.886725 0.272339 0.049 Uiso 1 1 calc R U . . .
H21B H 0.415667 0.924910 0.242868 0.049 Uiso 1 1 calc R U . . .
H21C H 0.428637 0.850266 0.273463 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4507(2) 0.80100(16) 0.60513(11) 0.0421(6) Uani 1 1 d . . . . .
H31 H 0.431675 0.758483 0.626538 0.050 Uiso 0.7 1 calc R U P C 1
H31A H 0.478319 0.753368 0.607855 0.050 Uiso 0.3 1 calc R U P D 2
C39 C 0.43876(16) 0.39399(13) 0.14937(10) 0.0328(5) Uani 1 1 d . . . . .
H39 H 0.401683 0.354822 0.153670 0.039 Uiso 1 1 calc R U . . .
C14 C 0.16062(17) 0.61582(17) 0.27926(13) 0.0445(7) Uani 1 1 d . . . . .
H14A H 0.145999 0.666416 0.281090 0.067 Uiso 1 1 calc R U . . .
H14B H 0.132406 0.590222 0.309173 0.067 Uiso 1 1 calc R U . . .
H14C H 0.142640 0.596303 0.243703 0.067 Uiso 1 1 calc R U . . .
C40 C 0.48097(16) 0.40308(14) 0.09939(10) 0.0327(5) Uani 1 1 d . . . . .
H40 H 0.473106 0.370187 0.070099 0.039 Uiso 1 1 calc R U . . .
C41 C 0.53424(17) 0.46043(13) 0.09303(9) 0.0306(5) Uani 1 1 d . . . . .
H41 H 0.563658 0.466690 0.059323 0.037 Uiso 1 1 calc R U . . .
C20 C 0.29750(19) 0.87788(15) 0.16779(11) 0.0411(6) Uani 1 1 d . . . . .
H20A H 0.285411 0.853031 0.133163 0.062 Uiso 1 1 calc R U . . .
H20B H 0.313826 0.927094 0.159834 0.062 Uiso 1 1 calc R U . . .
H20C H 0.247389 0.877730 0.191144 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3569(2) 0.97613(13) 0.42821(12) 0.0422(6) Uani 1 1 d . . . . .
H29A H 0.297586 0.963370 0.424586 0.063 Uiso 1 1 calc R U . . .
H29B H 0.370672 1.013573 0.401592 0.063 Uiso 1 1 calc R U . . .
H29C H 0.367624 0.993431 0.465671 0.063 Uiso 1 1 calc R U . . .
C30 C 0.50389(18) 0.93036(15) 0.41680(12) 0.0407(6) Uani 1 1 d . . . . .
H30A H 0.517440 0.956340 0.450685 0.061 Uiso 1 1 calc R U . . .
H30B H 0.515956 0.960480 0.384787 0.061 Uiso 1 1 calc R U . . .
H30C H 0.537828 0.886972 0.414836 0.061 Uiso 1 1 calc R U . . .
C17 C 0.28986(19) 0.58836(16) 0.06674(11) 0.0435(7) Uani 1 1 d . . . . .
H17A H 0.256308 0.561060 0.093157 0.065 Uiso 1 1 calc R U . . .
H17B H 0.299386 0.559668 0.033580 0.065 Uiso 1 1 calc R U . . .
H17C H 0.259907 0.632018 0.056748 0.065 Uiso 1 1 calc R U . . .
C18 C 0.42778(19) 0.64565(19) 0.05126(11) 0.0486(7) Uani 1 1 d . . . . .
H18A H 0.399163 0.689047 0.039117 0.073 Uiso 1 1 calc R U . . .
H18B H 0.437342 0.614492 0.019471 0.073 Uiso 1 1 calc R U . . .
H18C H 0.481676 0.658190 0.068017 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1845(7) 0.6782(5) 0.4938(4) 0.053(2) Uani 0.5 1 d . . P E 1
H35A H 0.192255 0.680529 0.533811 0.080 Uiso 0.5 1 calc R U P E 1
H35B H 0.153650 0.634804 0.484277 0.080 Uiso 0.5 1 calc R U P E 1
H35C H 0.152724 0.719880 0.481393 0.080 Uiso 0.5 1 calc R U P E 1
C36 C 0.3141(5) 0.6056(4) 0.4784(3) 0.0403(15) Uani 0.5 1 d . . P E 1
H36A H 0.371197 0.608912 0.463844 0.060 Uiso 0.5 1 calc R U P E 1
H36B H 0.284584 0.566195 0.460484 0.060 Uiso 0.5 1 calc R U P E 1
H36C H 0.316255 0.597209 0.518295 0.060 Uiso 0.5 1 calc R U P E 1
C32 C 0.4266(3) 0.8696(3) 0.63709(16) 0.0520(11) Uani 0.7 1 d . U P F 1
H32A H 0.444807 0.911421 0.616145 0.078 Uiso 0.7 1 calc R U P F 1
H32B H 0.454013 0.869447 0.673236 0.078 Uiso 0.7 1 calc R U P F 1
H32C H 0.365644 0.871236 0.642064 0.078 Uiso 0.7 1 calc R U P F 1
C33 C 0.5448(3) 0.7990(3) 0.5995(2) 0.0639(14) Uani 0.7 1 d . U P F 1
H33A H 0.560622 0.761100 0.573709 0.096 Uiso 0.7 1 calc R U P F 1
H33B H 0.570079 0.789625 0.635568 0.096 Uiso 0.7 1 calc R U P F 1
H33C H 0.564773 0.844829 0.585447 0.096 Uiso 0.7 1 calc R U P F 1
C33A C 0.5137(9) 0.8477(9) 0.6165(6) 0.073(3) Uani 0.3 1 d . U P F 2
H33D H 0.555745 0.845699 0.587124 0.109 Uiso 0.3 1 calc R U P F 2
H33E H 0.539798 0.834949 0.651733 0.109 Uiso 0.3 1 calc R U P F 2
H33F H 0.490786 0.895979 0.618900 0.109 Uiso 0.3 1 calc R U P F 2
C32A C 0.3817(8) 0.7982(7) 0.6497(4) 0.058(3) Uani 0.3 1 d . U P F 2
H32D H 0.353372 0.844395 0.651685 0.087 Uiso 0.3 1 calc R U P F 2
H32E H 0.406970 0.787122 0.685466 0.087 Uiso 0.3 1 calc R U P F 2
H32F H 0.340823 0.761235 0.640105 0.087 Uiso 0.3 1 calc R U P F 2
C36A C 0.3186(5) 0.6168(4) 0.4522(3) 0.0434(17) Uani 0.5 1 d . . P E 2
H36D H 0.358343 0.630973 0.423410 0.065 Uiso 0.5 1 calc R U P E 2
H36E H 0.283284 0.577959 0.438510 0.065 Uiso 0.5 1 calc R U P E 2
H36F H 0.349450 0.600794 0.484833 0.065 Uiso 0.5 1 calc R U P E 2
C35A C 0.2004(7) 0.6569(4) 0.5118(4) 0.046(2) Uani 0.5 1 d . . P E 2
H35D H 0.229661 0.641542 0.545338 0.069 Uiso 0.5 1 calc R U P E 2
H35E H 0.165120 0.617958 0.498255 0.069 Uiso 0.5 1 calc R U P E 2
H35F H 0.165305 0.698255 0.520235 0.069 Uiso 0.5 1 calc R U P E 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
Nd1 Cnt1 2.9084(2) . ?
Nd1 Cnt1 2.9084(2) 3_655 ?
Nd1 S1 2.7956(5) . ?
Nd1 S1 2.7956(5) 3_655 ?
Nd1 N1 2.3507(18) 3_655 ?
Nd1 N1 2.3507(18) . ?
S1 C1 1.758(2) . ?
N1 N1 1.338(3) 3_655 ?
N1 C37 1.395(3) . ?
C22 C6 1.497(3) . ?
C22 C23 1.407(3) . ?
C22 C27 1.404(3) . ?
C6 C1 1.415(3) . ?
C6 C5 1.393(3) . ?
C23 C24 1.387(3) . ?
C23 C28 1.519(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C3 C2 1.386(3) . ?
C13 H13 1.0000 . ?
C13 C8 1.527(3) . ?
C13 C15 1.526(3) . ?
C13 C14 1.529(3) . ?
C1 C2 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C25 C26 1.387(3) . ?
C25 C31 1.519(3) . ?
C10 C9 1.399(3) . ?
C10 C11 1.387(4) . ?
C10 C16 1.529(3) . ?
C27 C26 1.396(3) . ?
C27 C34 1.518(3) . ?
C7 C8 1.422(3) . ?
C7 C12 1.402(3) . ?
C7 C2 1.499(3) . ?
C37 C38 1.400(3) . ?
C37 C42 1.405(3) . ?
C8 C9 1.389(3) . ?
C12 C11 1.411(3) . ?
C12 C19 1.535(3) . ?
C9 H9 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.530(3) . ?
C28 C30 1.526(4) . ?
C34 H34 1.0000 . ?
C34 H34A 1.0000 . ?
C34 C35 1.458(11) . ?
C34 C36 1.575(7) . ?
C34 C36A 1.456(8) . ?
C34 C35A 1.563(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(3) . ?
C11 H11 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.534(4) . ?
C16 C18 1.502(4) . ?
C19 H19 1.0000 . ?
C19 C21 1.525(3) . ?
C19 C20 1.538(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.381(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31 1.0000 . ?
C31 H31A 1.0000 . ?
C31 C32 1.553(5) . ?
C31 C33 1.508(6) . ?
C31 C33A 1.362(15) . ?
C31 C32A 1.543(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.381(4) . ?
C41 H41 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 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
Cnt1 Nd1 Cnt1 172.10(1) 3_655 . ?
S1 Nd1 S1 140.00(2) 3_655 . ?
N1 Nd1 S1 126.27(4) . . ?
N1 Nd1 S1 93.67(4) 3_655 . ?
N1 Nd1 S1 93.67(4) . 3_655 ?
N1 Nd1 S1 126.27(4) 3_655 3_655 ?
N1 Nd1 N1 33.07(8) . 3_655 ?
C1 S1 Nd1 117.29(7) . . ?
N1 N1 Nd1 73.46(4) 3_655 . ?
N1 N1 C37 126.91(14) 3_655 . ?
C37 N1 Nd1 152.40(14) . . ?
C23 C22 C6 120.35(19) . . ?
C27 C22 C6 119.60(19) . . ?
C27 C22 C23 120.03(19) . . ?
C1 C6 C22 121.51(19) . . ?
C5 C6 C22 119.19(18) . . ?
C5 C6 C1 119.30(19) . . ?
C22 C23 C28 121.10(19) . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 C28 119.6(2) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(2) . . ?
C8 C13 H13 108.1 . . ?
C8 C13 C14 110.6(2) . . ?
C15 C13 H13 108.1 . . ?
C15 C13 C8 113.98(19) . . ?
C15 C13 C14 107.7(2) . . ?
C14 C13 H13 108.1 . . ?
C6 C1 S1 119.22(16) . . ?
C2 C1 S1 121.87(15) . . ?
C2 C1 C6 118.88(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C24 C25 C31 121.2(2) . . ?
C26 C25 C24 118.2(2) . . ?
C26 C25 C31 120.6(2) . . ?
C9 C10 C16 119.0(2) . . ?
C11 C10 C9 116.80(19) . . ?
C11 C10 C16 124.1(2) . . ?
C22 C27 C34 121.98(19) . . ?
C26 C27 C22 118.6(2) . . ?
C26 C27 C34 119.4(2) . . ?
C8 C7 C2 118.75(18) . . ?
C12 C7 C8 119.86(19) . . ?
C12 C7 C2 121.2(2) . . ?
N1 C37 C38 124.77(19) . . ?
N1 C37 C42 115.6(2) . . ?
C38 C37 C42 119.4(2) . . ?
C7 C8 C13 121.02(18) . . ?
C9 C8 C13 120.2(2) . . ?
C9 C8 C7 118.6(2) . . ?
C7 C12 C11 118.6(2) . . ?
C7 C12 C19 126.2(2) . . ?
C11 C12 C19 115.2(2) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 C10 123.1(2) . . ?
C8 C9 H9 118.5 . . ?
C25 C26 C27 122.2(2) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C3 C2 C1 120.34(19) . . ?
C3 C2 C7 119.45(19) . . ?
C1 C2 C7 120.21(19) . . ?
C23 C28 H28 107.6 . . ?
C23 C28 C29 110.1(2) . . ?
C23 C28 C30 113.0(2) . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C30 C28 C29 110.7(2) . . ?
C27 C34 H34 107.1 . . ?
C27 C34 H34A 106.8 . . ?
C27 C34 C36 111.4(3) . . ?
C27 C34 C35A 113.8(4) . . ?
C35 C34 C27 112.5(4) . . ?
C35 C34 H34 107.1 . . ?
C35 C34 C36 111.3(5) . . ?
C36 C34 H34 107.1 . . ?
C36A C34 C27 110.9(4) . . ?
C36A C34 H34A 106.8 . . ?
C36A C34 C35A 111.3(4) . . ?
C35A C34 H34A 106.8 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.1(2) . . ?
C39 C38 H38 120.5 . . ?
C10 C11 C12 122.9(2) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
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 107.6 . . ?
C10 C16 C17 109.8(2) . . ?
C17 C16 H16 107.6 . . ?
C18 C16 C10 114.5(2) . . ?
C18 C16 H16 107.6 . . ?
C18 C16 C17 109.4(2) . . ?
C12 C19 H19 105.8 . . ?
C12 C19 C20 110.1(2) . . ?
C21 C19 C12 118.58(19) . . ?
C21 C19 H19 105.8 . . ?
C21 C19 C20 109.8(2) . . ?
C20 C19 H19 105.8 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.5(2) . . ?
C41 C42 H42 119.8 . . ?
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 . . ?
C25 C31 H31 109.2 . . ?
C25 C31 H31A 103.7 . . ?
C25 C31 C32 110.8(3) . . ?
C25 C31 C32A 109.0(5) . . ?
C32 C31 H31 109.2 . . ?
C33 C31 C25 110.1(3) . . ?
C33 C31 H31 109.2 . . ?
C33 C31 C32 108.3(3) . . ?
C33A C31 C25 120.5(7) . . ?
C33A C31 H31A 103.7 . . ?
C33A C31 C32A 114.0(8) . . ?
C32A C31 H31A 103.7 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.3(2) . . ?
C40 C39 H39 119.4 . . ?
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 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.3(2) . . ?
C41 C40 H40 120.4 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C31 C33A H33D 109.5 . . ?
C31 C33A H33E 109.5 . . ?
C31 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31 C32A H32D 109.5 . . ?
C31 C32A H32E 109.5 . . ?
C31 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C34 C36A H36D 109.5 . . ?
C34 C36A H36E 109.5 . . ?
C34 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 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 C6 -172.65(14) . . . . ?
Nd1 S1 C1 C2 5.2(2) . . . . ?
Nd1 N1 C37 C38 -116.2(3) . . . . ?
Nd1 N1 C37 C42 57.9(4) . . . . ?
S1 C1 C2 C3 -174.51(18) . . . . ?
S1 C1 C2 C7 5.2(3) . . . . ?
N1 N1 C37 C38 15.8(4) 3_655 . . . ?
N1 N1 C37 C42 -170.2(2) 3_655 . . . ?
N1 C37 C38 C39 172.2(2) . . . . ?
N1 C37 C42 C41 -174.1(2) . . . . ?
C22 C6 C1 S1 -5.2(3) . . . . ?
C22 C6 C1 C2 176.8(2) . . . . ?
C22 C6 C5 C4 -179.5(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C22 C23 C28 C29 97.8(2) . . . . ?
C22 C23 C28 C30 -137.9(2) . . . . ?
C22 C27 C26 C25 -1.3(3) . . . . ?
C22 C27 C34 C35 -108.2(5) . . . . ?
C22 C27 C34 C36 126.1(4) . . . . ?
C22 C27 C34 C36A 98.9(4) . . . . ?
C22 C27 C34 C35A -134.7(4) . . . . ?
C6 C22 C23 C24 176.2(2) . . . . ?
C6 C22 C23 C28 -3.9(3) . . . . ?
C6 C22 C27 C26 -175.9(2) . . . . ?
C6 C22 C27 C34 6.9(3) . . . . ?
C6 C1 C2 C3 3.4(3) . . . . ?
C6 C1 C2 C7 -176.90(19) . . . . ?
C23 C22 C6 C1 91.2(3) . . . . ?
C23 C22 C6 C5 -88.4(3) . . . . ?
C23 C22 C27 C26 2.5(3) . . . . ?
C23 C22 C27 C34 -174.7(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C23 C24 C25 C31 179.0(2) . . . . ?
C24 C23 C28 C29 -82.3(3) . . . . ?
C24 C23 C28 C30 41.9(3) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C24 C25 C31 C32 60.4(4) . . . . ?
C24 C25 C31 C33 -59.4(4) . . . . ?
C24 C25 C31 C33A -9.8(9) . . . . ?
C24 C25 C31 C32A 124.8(6) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C13 C8 C9 C10 173.1(2) . . . . ?
C1 C6 C5 C4 0.9(3) . . . . ?
C4 C3 C2 C1 -0.4(4) . . . . ?
C4 C3 C2 C7 179.8(2) . . . . ?
C5 C6 C1 S1 174.37(17) . . . . ?
C5 C6 C1 C2 -3.6(3) . . . . ?
C27 C22 C6 C1 -90.4(3) . . . . ?
C27 C22 C6 C5 90.0(3) . . . . ?
C27 C22 C23 C24 -2.2(3) . . . . ?
C27 C22 C23 C28 177.7(2) . . . . ?
C7 C8 C9 C10 -2.7(3) . . . . ?
C7 C12 C11 C10 -0.9(3) . . . . ?
C7 C12 C19 C21 33.3(4) . . . . ?
C7 C12 C19 C20 -94.4(3) . . . . ?
C37 C38 C39 C40 1.8(4) . . . . ?
C37 C42 C41 C40 0.9(4) . . . . ?
C8 C7 C12 C11 2.8(3) . . . . ?
C8 C7 C12 C19 178.8(2) . . . . ?
C8 C7 C2 C3 -97.1(3) . . . . ?
C8 C7 C2 C1 83.2(3) . . . . ?
C12 C7 C8 C13 -176.8(2) . . . . ?
C12 C7 C8 C9 -1.1(3) . . . . ?
C12 C7 C2 C3 78.5(3) . . . . ?
C12 C7 C2 C1 -101.3(3) . . . . ?
C9 C10 C11 C12 -2.6(3) . . . . ?
C9 C10 C16 C17 69.2(3) . . . . ?
C9 C10 C16 C18 -167.3(2) . . . . ?
C26 C25 C31 C32 -121.1(3) . . . . ?
C26 C25 C31 C33 119.1(3) . . . . ?
C26 C25 C31 C33A 168.6(8) . . . . ?
C26 C25 C31 C32A -56.8(6) . . . . ?
C26 C27 C34 C35 74.6(5) . . . . ?
C26 C27 C34 C36 -51.1(4) . . . . ?
C26 C27 C34 C36A -78.3(4) . . . . ?
C26 C27 C34 C35A 48.1(5) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C2 C7 C8 C13 -1.2(3) . . . . ?
C2 C7 C8 C9 174.5(2) . . . . ?
C2 C7 C12 C11 -172.7(2) . . . . ?
C2 C7 C12 C19 3.3(3) . . . . ?
C28 C23 C24 C25 -179.3(2) . . . . ?
C34 C27 C26 C25 176.0(2) . . . . ?
C38 C37 C42 C41 0.3(3) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C11 C10 C9 C8 4.4(3) . . . . ?
C11 C10 C16 C17 -107.0(3) . . . . ?
C11 C10 C16 C18 16.5(3) . . . . ?
C11 C12 C19 C21 -150.6(2) . . . . ?
C11 C12 C19 C20 81.8(3) . . . . ?
C15 C13 C8 C7 -158.0(2) . . . . ?
C15 C13 C8 C9 26.3(3) . . . . ?
C16 C10 C9 C8 -172.0(2) . . . . ?
C16 C10 C11 C12 173.7(2) . . . . ?
C19 C12 C11 C10 -177.3(2) . . . . ?
C42 C37 C38 C39 -1.6(3) . . . . ?
C31 C25 C26 C27 -178.7(2) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C14 C13 C8 C7 80.4(3) . . . . ?
C14 C13 C8 C9 -95.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
