#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:15:50 +0300 (Sun, 05 May 2024) $
#$Revision: 291550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132934
loop_
_publ_author_name
'Gilbert-Bass, Kito'
'Stennett, Cary R.'
'Grotjahn, Robin'
'Ziller, Joseph W.'
'Furche, Filipp'
'Evans, William J.'
_publ_section_title
;
 Exploring sulfur donor atom coordination chemistry with La(II), Nd(II),
 and Tm(II) using a terphenylthiolate ligand.
;
_journal_issue                   34
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4601
_journal_page_last               4604
_journal_paper_doi               10.1039/d4cc01037j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C72 H98 S2 Tm'
_chemical_formula_sum            'C72 H98 S2 Tm'
_chemical_formula_weight         1196.55
_chemical_melting_point          ?
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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.
;
_audit_update_record
;
2023-05-07 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.3400(10)
_cell_angle_beta                 93.6930(10)
_cell_angle_gamma                98.5700(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2573(10)
_cell_length_b                   14.2636(10)
_cell_length_c                   18.3627(13)
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.39
_cell_volume                     3307.9(4)
_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)'
_diffrn_ambient_temperature      133.15
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane, diethyl ether'
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.112
_refine_diff_density_max         2.452
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.086
_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_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0331
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16608
_reflns_number_total             19517
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01037j2.cif
_cod_data_source_block           crs268
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132934--7132940.cif.
;
_cod_database_code               7132934
_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.
;
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.723
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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
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_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_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) . . . . ?
