#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:07:00 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571614.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_1571614
loop_
_publ_author_name
'Wang, Yi'
'Zhang, Yurou'
'Liang, Jiefeng'
'Tan, Bowen'
'Deng, Chong'
'Huang, Wenliang'
_publ_section_title
;
 Neutral inverse-sandwich rare-earth metal complexes of the benzene
 tetraanion.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              8740
_journal_page_last               8749
_journal_paper_doi               10.1039/d4sc02491e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C88 H136 N4 O2 Sm2'
_chemical_formula_sum            'C88 H136 N4 O2 Sm2'
_chemical_formula_weight         1582.70
_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
_audit_creation_date             2024-01-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                110.2990(10)
_cell_angle_beta                 94.3910(10)
_cell_angle_gamma                118.829(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8287(2)
_cell_length_b                   13.2492(2)
_cell_length_c                   15.2084(2)
_cell_measurement_reflns_used    20521
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.5850
_cell_measurement_theta_min      2.5550
_cell_volume                     2028.27(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_min         2.550
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0299P)²+0.2273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9490
_reflns_number_total             10250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02491e3.cif
_cod_data_source_block           3_CCDC4
_cod_depositor_comments
'Adding full bibliography for 1571610--1571617.cif.'
_cod_original_cell_volume        2028.26(6)
_cod_database_code               1571614
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(H43C)=Sof(H43D)=1-FVAR(1)
 Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H43A)=Sof(H43B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C41(H41A,H41B),
 C41(H41C,H41D), C42(H42A,H42B), C42A(H42C,H42D), C43(H43A,H43B), C43(H43C,
 H43D), C44(H44A,H44B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26), C38(H38),
 C39(H39), C40(H40)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
;
_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
Sm1 Sm 0.41616(2) 0.42422(2) 0.34951(2) 0.01718(3) Uani 1 1 d . . . . .
O1 O 0.17719(11) 0.29619(12) 0.28047(9) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.42905(12) 0.28380(13) 0.19565(10) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.44418(12) 0.53909(12) 0.24366(10) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.36281(18) 0.15439(17) 0.01584(13) 0.0291(4) Uani 1 1 d . . . . .
H1A H 0.428597 0.137893 0.025022 0.044 Uiso 1 1 calc R U . . .
H1B H 0.359751 0.171296 -0.041824 0.044 Uiso 1 1 calc R U . . .
H1C H 0.282395 0.079273 0.006048 0.044 Uiso 1 1 calc R U . . .
C2 C 0.39027(15) 0.27027(15) 0.10626(12) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.37289(16) 0.35793(16) 0.08565(12) 0.0223(3) Uani 1 1 d . . . . .
H3 H 0.329840 0.326251 0.019069 0.027 Uiso 1 1 calc R U . . .
C4 C 0.40806(15) 0.48473(15) 0.14633(12) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.40154(18) 0.55703(18) 0.08922(13) 0.0289(4) Uani 1 1 d . . . . .
H5A H 0.315584 0.533711 0.068787 0.043 Uiso 1 1 calc R U . . .
H5B H 0.428877 0.534336 0.031059 0.043 Uiso 1 1 calc R U . . .
H5C H 0.455981 0.649546 0.131085 0.043 Uiso 1 1 calc R U . . .
C6 C 0.46559(15) 0.19864(15) 0.20208(11) 0.0199(3) Uani 1 1 d . . . . .
C7 C 0.37872(16) 0.07811(16) 0.19555(13) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.41982(18) -0.00045(18) 0.20106(15) 0.0320(4) Uani 1 1 d . . . . .
H8 H 0.361920 -0.081707 0.198062 0.038 Uiso 1 1 calc R U . . .
C9 C 0.54172(19) 0.03689(19) 0.21069(16) 0.0370(5) Uani 1 1 d . . . . .
H9 H 0.567336 -0.018935 0.212448 0.044 Uiso 1 1 calc R U . . .
C10 C 0.62663(18) 0.15602(19) 0.21779(15) 0.0317(4) Uani 1 1 d . . . . .
H10 H 0.710953 0.181359 0.224428 0.038 Uiso 1 1 calc R U . . .
C11 C 0.59256(16) 0.24064(16) 0.21552(12) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.24123(16) 0.02980(16) 0.18035(13) 0.0248(4) Uani 1 1 d . . . . .
H12 H 0.225511 0.081065 0.152494 0.030 Uiso 1 1 calc R U . . .
C13 C 0.15687(18) -0.11153(18) 0.10350(15) 0.0337(4) Uani 1 1 d . . . . .
H13A H 0.184071 -0.121594 0.043550 0.040 Uiso 1 1 calc R U . . .
H13B H 0.167811 -0.165714 0.129660 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0194(2) -0.1595(2) 0.07581(18) 0.0516(7) Uani 1 1 d . . . . .
H14A H -0.027502 -0.246113 0.021610 0.077 Uiso 1 1 calc R U . . .
H14B H 0.008411 -0.101898 0.055344 0.077 Uiso 1 1 calc R U . . .
H14C H -0.011380 -0.161353 0.132614 0.077 Uiso 1 1 calc R U . . .
C15 C 0.20858(18) 0.05472(17) 0.27731(14) 0.0292(4) Uani 1 1 d . . . . .
H15A H 0.262867 0.147743 0.321265 0.035 Uiso 1 1 calc R U . . .
H15B H 0.121574 0.032408 0.263597 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2209(3) -0.0170(2) 0.33174(18) 0.0509(6) Uani 1 1 d . . . . .
H16A H 0.168053 -0.109409 0.289263 0.076 Uiso 1 1 calc R U . . .
H16B H 0.194822 0.003282 0.390954 0.076 Uiso 1 1 calc R U . . .
H16C H 0.307968 0.008753 0.350318 0.076 Uiso 1 1 calc R U . . .
C17 C 0.68917(16) 0.37310(17) 0.22596(13) 0.0252(4) Uani 1 1 d . . . . .
H17 H 0.664392 0.432532 0.263059 0.030 Uiso 1 1 calc R U . . .
C18 C 0.69133(18) 0.37849(19) 0.12681(15) 0.0323(4) Uani 1 1 d . . . . .
H18A H 0.610890 0.363151 0.096343 0.039 Uiso 1 1 calc R U . . .
H18B H 0.757645 0.466172 0.139096 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7131(2) 0.2834(2) 0.05384(16) 0.0438(5) Uani 1 1 d . . . . .
H19A H 0.713730 0.294462 -0.006593 0.066 Uiso 1 1 calc R U . . .
H19B H 0.646199 0.195781 0.038774 0.066 Uiso 1 1 calc R U . . .
H19C H 0.793377 0.298545 0.082353 0.066 Uiso 1 1 calc R U . . .
C20 C 0.82147(17) 0.42655(19) 0.28565(14) 0.0315(4) Uani 1 1 d . . . . .
H20A H 0.849055 0.370266 0.249832 0.038 Uiso 1 1 calc R U . . .
H20B H 0.878270 0.512442 0.289234 0.038 Uiso 1 1 calc R U . . .
C21 C 0.83485(19) 0.4382(2) 0.38926(16) 0.0410(5) Uani 1 1 d . . . . .
H21A H 0.785668 0.352628 0.386731 0.062 Uiso 1 1 calc R U . . .
H21B H 0.804795 0.490925 0.424936 0.062 Uiso 1 1 calc R U . . .
H21C H 0.922715 0.478451 0.423050 0.062 Uiso 1 1 calc R U . . .
C22 C 0.48491(16) 0.67184(15) 0.29546(12) 0.0205(3) Uani 1 1 d . . . . .
C23 C 0.61361(16) 0.76568(16) 0.33824(12) 0.0230(3) Uani 1 1 d . . . . .
C24 C 0.65175(18) 0.89355(17) 0.39117(14) 0.0292(4) Uani 1 1 d . . . . .
H24 H 0.738180 0.957548 0.420494 0.035 Uiso 1 1 calc R U . . .
C25 C 0.56693(19) 0.92895(17) 0.40184(15) 0.0332(4) Uani 1 1 d . . . . .
H25 H 0.594880 1.016556 0.437661 0.040 Uiso 1 1 calc R U . . .
C26 C 0.44121(17) 0.83658(16) 0.36024(14) 0.0283(4) Uani 1 1 d . . . . .
H26 H 0.383093 0.861564 0.367291 0.034 Uiso 1 1 calc R U . . .
C27 C 0.39761(16) 0.70689(16) 0.30791(12) 0.0233(3) Uani 1 1 d . . . . .
C28 C 0.70957(16) 0.72976(16) 0.32450(13) 0.0260(4) Uani 1 1 d . . . . .
H28 H 0.670849 0.641436 0.320040 0.031 Uiso 1 1 calc R U . . .
C29 C 0.82850(17) 0.81819(18) 0.41266(15) 0.0331(4) Uani 1 1 d . . . . .
H29A H 0.872001 0.905375 0.416132 0.040 Uiso 1 1 calc R U . . .
H29B H 0.804232 0.823804 0.473598 0.040 Uiso 1 1 calc R U . . .
C30 C 0.91889(19) 0.7745(2) 0.40882(18) 0.0434(5) Uani 1 1 d . . . . .
H30A H 0.952664 0.780123 0.353819 0.065 Uiso 1 1 calc R U . . .
H30B H 0.875017 0.685571 0.399784 0.065 Uiso 1 1 calc R U . . .
H30C H 0.987194 0.829710 0.470374 0.065 Uiso 1 1 calc R U . . .
C31 C 0.73786(18) 0.72266(19) 0.22680(15) 0.0357(5) Uani 1 1 d . . . . .
H31A H 0.796324 0.693931 0.218373 0.043 Uiso 1 1 calc R U . . .
H31B H 0.659614 0.657095 0.172387 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7936(2) 0.8485(2) 0.21886(19) 0.0486(6) Uani 1 1 d . . . . .
H32A H 0.807283 0.835776 0.154393 0.073 Uiso 1 1 calc R U . . .
H32B H 0.873314 0.913107 0.270428 0.073 Uiso 1 1 calc R U . . .
H32C H 0.736300 0.877639 0.226623 0.073 Uiso 1 1 calc R U . . .
C33 C 0.25782(16) 0.60921(16) 0.26396(13) 0.0242(4) Uani 1 1 d . . . . .
H33 H 0.246465 0.527053 0.217797 0.029 Uiso 1 1 calc R U . . .
C34 C 0.19445(17) 0.58156(18) 0.34244(14) 0.0304(4) Uani 1 1 d . . . . .
H34A H 0.107503 0.507388 0.308173 0.036 Uiso 1 1 calc R U . . .
H34B H 0.237457 0.555296 0.377579 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1914(2) 0.6895(2) 0.41821(18) 0.0508(6) Uani 1 1 d . . . . .
H35A H 0.160336 0.725548 0.385087 0.076 Uiso 1 1 calc R U . . .
H35B H 0.275704 0.756567 0.462667 0.076 Uiso 1 1 calc R U . . .
H35C H 0.136254 0.656312 0.455928 0.076 Uiso 1 1 calc R U . . .
C36 C 0.19645(18) 0.64752(18) 0.20222(14) 0.0311(4) Uani 1 1 d . . . . .
H36A H 0.194944 0.721430 0.246957 0.037 Uiso 1 1 calc R U . . .
H36B H 0.248330 0.675885 0.160323 0.037 Uiso 1 1 calc R U . . .
C37 C 0.0653(2) 0.5413(2) 0.13758(17) 0.0464(6) Uani 1 1 d . . . . .
H37A H 0.065336 0.466811 0.094038 0.070 Uiso 1 1 calc R U . . .
H37B H 0.033915 0.571190 0.098090 0.070 Uiso 1 1 calc R U . . .
H37C H 0.011544 0.517129 0.178652 0.070 Uiso 1 1 calc R U . . .
C38 C 0.62232(15) 0.56216(16) 0.48703(12) 0.0213(3) Uani 1 1 d . . . . .
H38 H 0.705827 0.606402 0.485178 0.026 Uiso 1 1 calc R U . . .
C39 C 0.55506(16) 0.62599(15) 0.50309(12) 0.0219(3) Uani 1 1 d . . . . .
H39 H 0.587468 0.704680 0.498444 0.026 Uiso 1 1 calc R U . . .
C40 C 0.43852(16) 0.56963(16) 0.52622(12) 0.0226(3) Uani 1 1 d . . . . .
H40 H 0.402508 0.617957 0.549626 0.027 Uiso 1 1 calc R U . . .
C41 C 0.10555(18) 0.2405(2) 0.18000(15) 0.0362(5) Uani 1 1 d . . . . .
H41A H 0.136633 0.194991 0.134839 0.043 Uiso 0.669(11) 1 calc R U P A 1
H41B H 0.109745 0.307315 0.162383 0.043 Uiso 0.669(11) 1 calc R U P A 1
H41C H 0.099718 0.159547 0.141189 0.043 Uiso 0.331(11) 1 calc R U P A 2
H41D H 0.146032 0.300225 0.150644 0.043 Uiso 0.331(11) 1 calc R U P A 2
C42 C -0.0261(3) 0.1477(5) 0.1750(3) 0.0450(13) Uani 0.669(11) 1 d . . P A 1
H42A H -0.087384 0.139826 0.125080 0.054 Uiso 0.669(11) 1 calc R U P A 1
H42B H -0.041142 0.061791 0.158754 0.054 Uiso 0.669(11) 1 calc R U P A 1
C42A C -0.0196(6) 0.2152(10) 0.1794(5) 0.039(2) Uani 0.331(11) 1 d . . P A 2
H42C H -0.084058 0.134352 0.121942 0.047 Uiso 0.331(11) 1 calc R U P A 2
H42D H -0.025442 0.286313 0.177644 0.047 Uiso 0.331(11) 1 calc R U P A 2
C43 C -0.03489(19) 0.2047(2) 0.2746(2) 0.0509(6) Uani 1 1 d . . . . .
H43A H -0.097117 0.137748 0.290579 0.061 Uiso 0.669(11) 1 calc R U P A 1
H43B H -0.057801 0.267772 0.280616 0.061 Uiso 0.669(11) 1 calc R U P A 1
H43C H -0.076393 0.248049 0.305566 0.061 Uiso 0.331(11) 1 calc R U P A 2
H43D H -0.085761 0.113642 0.262004 0.061 Uiso 0.331(11) 1 calc R U P A 2
C44 C 0.09416(17) 0.26900(19) 0.34000(15) 0.0323(4) Uani 1 1 d . . . . .
H44A H 0.116850 0.349389 0.396143 0.039 Uiso 1 1 calc R U . . .
H44B H 0.098987 0.211802 0.365799 0.039 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Sm1 C39 102.13(5) . 2_666 ?
O1 Sm1 C40 98.14(5) . . ?
N1 Sm1 O1 90.89(4) . . ?
N1 Sm1 C38 142.73(5) . 2_666 ?
N1 Sm1 C38 111.45(5) . . ?
N1 Sm1 C39 113.67(5) . 2_666 ?
N1 Sm1 C40 168.72(5) . . ?
N2 Sm1 O1 91.70(4) . . ?
N2 Sm1 N1 76.44(4) . . ?
N2 Sm1 C38 140.63(5) . 2_666 ?
N2 Sm1 C38 105.42(5) . . ?
N2 Sm1 C39 162.43(5) . 2_666 ?
N2 Sm1 C40 109.85(5) . . ?
C38 Sm1 O1 154.30(5) . . ?
C38 Sm1 O1 85.32(5) 2_666 . ?
C38 Sm1 C38 69.25(6) 2_666 . ?
C38 Sm1 C39 58.02(5) . 2_666 ?
C38 Sm1 C39 32.87(5) 2_666 2_666 ?
C38 Sm1 C40 32.87(5) 2_666 . ?
C38 Sm1 C40 58.31(5) . . ?
C39 Sm1 O1 128.55(5) . . ?
C39 Sm1 N1 139.98(5) . . ?
C39 Sm1 N2 93.73(5) . . ?
C39 Sm1 C38 59.68(5) . 2_666 ?
C39 Sm1 C38 33.40(5) . . ?
C39 Sm1 C39 69.20(6) . 2_666 ?
C39 Sm1 C40 32.98(6) . . ?
C39 Sm1 C40 60.50(5) . 2_666 ?
C39 Sm1 C40 57.88(5) 2_666 . ?
C40 Sm1 O1 133.75(5) 2_666 . ?
C40 Sm1 N1 99.19(5) 2_666 . ?
C40 Sm1 N2 134.55(5) 2_666 . ?
C40 Sm1 C38 59.91(5) 2_666 2_666 ?
C40 Sm1 C38 33.38(5) 2_666 . ?
C40 Sm1 C39 32.97(6) 2_666 2_666 ?
C40 Sm1 C40 69.66(6) 2_666 . ?
C41 O1 Sm1 126.98(12) . . ?
C41 O1 C44 109.59(14) . . ?
C44 O1 Sm1 123.44(10) . . ?
C2 N1 Sm1 124.81(11) . . ?
C2 N1 C6 116.87(13) . . ?
C6 N1 Sm1 117.79(10) . . ?
C4 N2 Sm1 125.83(11) . . ?
C4 N2 C22 118.56(14) . . ?
C22 N2 Sm1 114.80(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.37(15) . . ?
N1 C2 C3 125.20(15) . . ?
C3 C2 C1 114.42(15) . . ?
C2 C3 H3 114.2 . . ?
C2 C3 C4 131.61(15) . . ?
C4 C3 H3 114.2 . . ?
N2 C4 C3 124.94(15) . . ?
N2 C4 C5 121.45(15) . . ?
C3 C4 C5 113.61(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 121.38(14) . . ?
C7 C6 C11 120.63(15) . . ?
C11 C6 N1 117.99(15) . . ?
C6 C7 C12 121.86(15) . . ?
C8 C7 C6 118.56(16) . . ?
C8 C7 C12 119.56(16) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.60(18) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.38(18) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.97(17) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C17 121.40(15) . . ?
C10 C11 C6 117.80(16) . . ?
C10 C11 C17 120.80(16) . . ?
C7 C12 H12 106.5 . . ?
C7 C12 C13 111.59(15) . . ?
C7 C12 C15 112.24(15) . . ?
C13 C12 H12 106.5 . . ?
C15 C12 H12 106.5 . . ?
C15 C12 C13 112.86(16) . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.71(16) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 108.2 . . ?
C12 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C12 116.23(16) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 106.8 . . ?
C11 C17 C18 112.92(14) . . ?
C11 C17 C20 113.46(15) . . ?
C18 C17 H17 106.8 . . ?
C18 C17 C20 109.72(15) . . ?
C20 C17 H17 106.8 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 115.36(17) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.5 . . ?
C17 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C17 115.21(16) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 119.02(15) . . ?
C27 C22 N2 120.58(14) . . ?
C27 C22 C23 120.31(15) . . ?
C22 C23 C28 121.05(14) . . ?
C24 C23 C22 118.49(16) . . ?
C24 C23 C28 120.43(16) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.52(17) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.66(16) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.29(17) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C33 122.33(14) . . ?
C26 C27 C22 118.69(16) . . ?
C26 C27 C33 118.96(16) . . ?
C23 C28 H28 106.9 . . ?
C23 C28 C29 112.55(15) . . ?
C23 C28 C31 110.86(15) . . ?
C29 C28 H28 106.9 . . ?
C31 C28 H28 106.9 . . ?
C31 C28 C29 112.34(16) . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.29(16) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.7 . . ?
C28 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C28 114.34(17) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
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 . . ?
C27 C33 H33 106.6 . . ?
C27 C33 C34 112.08(14) . . ?
C27 C33 C36 111.49(14) . . ?
C34 C33 H33 106.6 . . ?
C36 C33 H33 106.6 . . ?
C36 C33 C34 112.88(15) . . ?
C33 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 C33 117.14(17) . . ?
C35 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
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 . . ?
C33 C36 H36A 108.7 . . ?
C33 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 C33 114.05(17) . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Sm1 C38 Sm1 110.75(6) 2_666 . ?
Sm1 C38 H38 130.6 . . ?
Sm1 C38 H38 118.7 2_666 . ?
C39 C38 Sm1 75.99(10) . 2_666 ?
C39 C38 Sm1 70.79(9) . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C40 119.85(15) . 2_666 ?
C40 C38 Sm1 71.17(9) 2_666 . ?
C40 C38 Sm1 76.17(10) 2_666 2_666 ?
C40 C38 H38 120.1 2_666 . ?
Sm1 C39 Sm1 110.80(6) . 2_666 ?
Sm1 C39 H39 131.9 2_666 . ?
Sm1 C39 H39 117.3 . . ?
C38 C39 Sm1 75.80(9) . . ?
C38 C39 Sm1 71.13(9) . 2_666 ?
C38 C39 H39 120.0 . . ?
C40 C39 Sm1 69.89(9) . 2_666 ?
C40 C39 Sm1 77.67(9) . . ?
C40 C39 C38 120.04(15) . . ?
C40 C39 H39 120.0 . . ?
Sm1 C40 Sm1 110.34(6) 2_666 . ?
Sm1 C40 H40 117.8 2_666 . ?
Sm1 C40 H40 131.9 . . ?
C38 C40 Sm1 70.96(9) 2_666 . ?
C38 C40 Sm1 75.45(9) 2_666 2_666 ?
C38 C40 H40 120.6 2_666 . ?
C39 C40 Sm1 77.14(10) . 2_666 ?
C39 C40 Sm1 69.35(9) . . ?
C39 C40 C38 118.88(15) . 2_666 ?
C39 C40 H40 120.6 . . ?
O1 C41 H41A 110.8 . . ?
O1 C41 H41B 110.8 . . ?
O1 C41 H41C 110.1 . . ?
O1 C41 H41D 110.1 . . ?
O1 C41 C42 104.8(2) . . ?
O1 C41 C42A 107.8(3) . . ?
H41A C41 H41B 108.9 . . ?
H41C C41 H41D 108.5 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C42A C41 H41C 110.1 . . ?
C42A C41 H41D 110.1 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C43 C42 C41 104.4(3) . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C41 C42A H42C 110.9 . . ?
C41 C42A H42D 110.9 . . ?
C41 C42A C43 104.4(5) . . ?
H42C C42A H42D 108.9 . . ?
C43 C42A H42C 110.9 . . ?
C43 C42A H42D 110.9 . . ?
C42 C43 H43A 111.1 . . ?
C42 C43 H43B 111.1 . . ?
C42 C43 C44 103.4(2) . . ?
C42A C43 H43C 110.5 . . ?
C42A C43 H43D 110.5 . . ?
H43A C43 H43B 109.0 . . ?
H43C C43 H43D 108.7 . . ?
C44 C43 C42A 106.3(3) . . ?
C44 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
C44 C43 H43C 110.5 . . ?
C44 C43 H43D 110.5 . . ?
O1 C44 C43 106.64(17) . . ?
O1 C44 H44A 110.4 . . ?
O1 C44 H44B 110.4 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.5757(12) . ?
Sm1 N1 2.5098(13) . ?
Sm1 N2 2.5095(14) . ?
Sm1 C38 2.5590(15) . ?
Sm1 C38 2.5336(17) 2_666 ?
Sm1 C39 2.4927(16) . ?
Sm1 C39 2.5979(17) 2_666 ?
Sm1 C40 2.6025(16) . ?
Sm1 C40 2.5023(17) 2_666 ?
O1 C41 1.440(2) . ?
O1 C44 1.445(2) . ?
N1 C2 1.330(2) . ?
N1 C6 1.443(2) . ?
N2 C4 1.326(2) . ?
N2 C22 1.441(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.520(2) . ?
C2 C3 1.410(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(2) . ?
C4 C5 1.524(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.400(2) . ?
C6 C11 1.414(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.523(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C17 1.523(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.542(2) . ?
C12 C15 1.533(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.536(3) . ?
C17 C20 1.538(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.411(2) . ?
C22 C27 1.407(2) . ?
C23 C24 1.397(2) . ?
C23 C28 1.523(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(2) . ?
C27 C33 1.522(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.540(2) . ?
C28 C31 1.538(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.519(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.544(3) . ?
C33 C36 1.537(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.514(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.510(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.453(2) . ?
C38 C40 1.455(2) 2_666 ?
C39 H39 0.9500 . ?
C39 C40 1.450(2) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 C42 1.511(4) . ?
C41 C42A 1.472(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.480(5) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43 1.520(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.502(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C41 C42 164.8(3) . . . . ?
Sm1 O1 C41 C42A -161.5(5) . . . . ?
Sm1 O1 C44 C43 174.44(13) . . . . ?
Sm1 N1 C2 C1 -160.07(12) . . . . ?
Sm1 N1 C2 C3 21.0(2) . . . . ?
Sm1 N1 C6 C7 84.27(16) . . . . ?
Sm1 N1 C6 C11 -95.56(15) . . . . ?
Sm1 N2 C4 C3 -14.8(2) . . . . ?
Sm1 N2 C4 C5 165.46(12) . . . . ?
Sm1 N2 C22 C23 86.48(16) . . . . ?
Sm1 N2 C22 C27 -90.08(16) . . . . ?
Sm1 C38 C39 Sm1 -118.27(5) 2_666 . . . ?
Sm1 C38 C39 Sm1 118.27(5) . . . 2_666 ?
Sm1 C38 C39 C40 -51.89(14) 2_666 . . . ?
Sm1 C38 C39 C40 66.38(13) . . . . ?
Sm1 C39 C40 Sm1 117.85(5) . . . 2_666 ?
Sm1 C39 C40 Sm1 -117.85(5) 2_666 . . . ?
Sm1 C39 C40 C38 52.70(14) . . . 2_666 ?
Sm1 C39 C40 C38 -65.15(13) 2_666 . . 2_666 ?
O1 C41 C42 C43 30.0(4) . . . . ?
O1 C41 C42A C43 -23.5(7) . . . . ?
N1 C2 C3 C4 11.6(3) . . . . ?
N1 C6 C7 C8 179.19(16) . . . . ?
N1 C6 C7 C12 0.6(2) . . . . ?
N1 C6 C11 C10 -177.51(15) . . . . ?
N1 C6 C11 C17 1.7(2) . . . . ?
N2 C22 C23 C24 -177.81(16) . . . . ?
N2 C22 C23 C28 4.2(2) . . . . ?
N2 C22 C27 C26 178.81(16) . . . . ?
N2 C22 C27 C33 -3.0(3) . . . . ?
C1 C2 C3 C4 -167.43(18) . . . . ?
C2 N1 C6 C7 -87.8(2) . . . . ?
C2 N1 C6 C11 92.40(18) . . . . ?
C2 C3 C4 N2 -15.2(3) . . . . ?
C2 C3 C4 C5 164.54(18) . . . . ?
C4 N2 C22 C23 -103.17(18) . . . . ?
C4 N2 C22 C27 80.3(2) . . . . ?
C6 N1 C2 C1 11.3(2) . . . . ?
C6 N1 C2 C3 -167.59(16) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C6 C7 C12 C13 136.39(18) . . . . ?
C6 C7 C12 C15 -95.8(2) . . . . ?
C6 C11 C17 C18 -81.4(2) . . . . ?
C6 C11 C17 C20 152.90(16) . . . . ?
C7 C6 C11 C10 2.7(2) . . . . ?
C7 C6 C11 C17 -178.09(16) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C7 C12 C13 C14 -172.52(19) . . . . ?
C7 C12 C15 C16 -65.8(2) . . . . ?
C8 C7 C12 C13 -42.2(2) . . . . ?
C8 C7 C12 C15 85.6(2) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C6 -2.2(3) . . . . ?
C9 C10 C11 C17 178.54(18) . . . . ?
C10 C11 C17 C18 97.8(2) . . . . ?
C10 C11 C17 C20 -27.9(2) . . . . ?
C11 C6 C7 C8 -1.0(3) . . . . ?
C11 C6 C7 C12 -179.56(16) . . . . ?
C11 C17 C18 C19 -56.5(2) . . . . ?
C11 C17 C20 C21 -58.0(2) . . . . ?
C12 C7 C8 C9 177.32(19) . . . . ?
C13 C12 C15 C16 61.4(2) . . . . ?
C15 C12 C13 C14 60.0(2) . . . . ?
C18 C17 C20 C21 174.64(17) . . . . ?
C20 C17 C18 C19 71.2(2) . . . . ?
C22 N2 C4 C3 176.02(16) . . . . ?
C22 N2 C4 C5 -3.7(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C22 C23 C28 C29 -149.62(17) . . . . ?
C22 C23 C28 C31 83.6(2) . . . . ?
C22 C27 C33 C34 105.68(19) . . . . ?
C22 C27 C33 C36 -126.69(18) . . . . ?
C23 C22 C27 C26 2.3(3) . . . . ?
C23 C22 C27 C33 -179.51(16) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C23 C28 C29 C30 171.64(17) . . . . ?
C23 C28 C31 C32 61.9(2) . . . . ?
C24 C23 C28 C29 32.4(2) . . . . ?
C24 C23 C28 C31 -94.4(2) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C25 C26 C27 C22 -2.0(3) . . . . ?
C25 C26 C27 C33 179.77(18) . . . . ?
C26 C27 C33 C34 -76.1(2) . . . . ?
C26 C27 C33 C36 51.5(2) . . . . ?
C27 C22 C23 C24 -1.2(3) . . . . ?
C27 C22 C23 C28 -179.24(16) . . . . ?
C27 C33 C34 C35 67.4(2) . . . . ?
C27 C33 C36 C37 166.24(17) . . . . ?
C28 C23 C24 C25 177.81(18) . . . . ?
C29 C28 C31 C32 -65.0(2) . . . . ?
C31 C28 C29 C30 -62.4(2) . . . . ?
C34 C33 C36 C37 -66.6(2) . . . . ?
C36 C33 C34 C35 -59.5(2) . . . . ?
C38 C39 C40 Sm1 52.45(14) . . . 2_666 ?
C38 C39 C40 Sm1 -65.40(13) . . . . ?
C38 C39 C40 C38 -12.7(3) . . . 2_666 ?
C40 C38 C39 Sm1 64.71(14) 2_666 . . 2_666 ?
C40 C38 C39 Sm1 -53.56(14) 2_666 . . . ?
C40 C38 C39 C40 12.8(3) 2_666 . . . ?
C41 O1 C44 C43 -6.0(2) . . . . ?
C41 C42 C43 C44 -33.2(4) . . . . ?
C41 C42A C43 C44 19.5(7) . . . . ?
C42 C43 C44 O1 24.6(3) . . . . ?
C42A C43 C44 O1 -8.7(5) . . . . ?
C44 O1 C41 C42 -14.7(3) . . . . ?
C44 O1 C41 C42A 19.0(5) . . . . ?
