#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:15:50 +0300 (Sun, 05 May 2024) $
#$Revision: 291550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132938.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_7132938
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 I0.129 La S2'
_chemical_formula_sum            'C72 H98 I0.13 La S2'
_chemical_formula_weight         1183.03
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-02-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-29 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.544(2)
_cell_angle_beta                 93.628(2)
_cell_angle_gamma                98.433(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2090(4)
_cell_length_b                   14.2623(4)
_cell_length_c                   18.5499(6)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    92.85
_cell_measurement_theta_max      65.88
_cell_measurement_theta_min      2.47
_cell_volume                     3327.73(18)
_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)'
_diffrn_ambient_temperature      92.85
_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_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_source                   'IuS microsource'
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_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_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1252
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.473
_refine_diff_density_min         -2.264
_refine_diff_density_rms         0.110
_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_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0874
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8321
_reflns_number_total             12145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01037j2.cif
_cod_data_source_block           kgb46
_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               7132938
_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   0.630
_shelx_estimated_absorpt_t_min   0.442
_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)
;
_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
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
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'
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
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_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_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) . . . . ?
