#------------------------------------------------------------------------------
#$Date: 2022-05-10 01:13:09 +0300 (Tue, 10 May 2022) $
#$Revision: 275283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566943.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_1566943
loop_
_publ_author_name
'Simler, Thomas'
'McCabe, Karl Nael'
'Maron, Laurent'
'Nocton, Grégory'
_publ_section_title
;
 CO reductive oligomerization by a divalent thulium complex and
 CO2-induced functionalization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01798A
_journal_year                    2022
_chemical_formula_moiety         'C109 H177 O6 Tm3'
_chemical_formula_sum            'C109 H177 O6 Tm3'
_chemical_formula_weight         2090.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-07
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.969(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.457(2)
_cell_length_b                   16.1306(12)
_cell_length_c                   46.333(4)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.873
_cell_measurement_theta_min      2.176
_cell_volume                     21166(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            142322
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         1.608
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.9101.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       plate
_exptl_crystal_F_000             8688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.382
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         24372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0366
_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)+(0.0164P)²+93.6164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17506
_reflns_number_total             24372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01798a4.cif
_cod_data_source_block           6
_cod_database_code               1566943
_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.
;
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.750
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C27(H27), C29(H29), C44(H44), C46(H46), C61(H61), C63(H63),
 C78(H78), C80(H80), C95(H95), C97(H97)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,
 H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C99(H99A,H99B,H99C), C100(H10A,H10B,
 H10C), C101(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L),
 C105(H10M,H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C109(H10V,
 H10W,H10X)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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 0.38185(2) 0.78113(2) 0.44172(2) 0.02082(5) Uani 1 1 d . . . . .
Tm2 Tm 0.10376(2) 0.72996(2) 0.30460(2) 0.01956(5) Uani 1 1 d . . . . .
Tm3 Tm 0.22869(2) 0.34592(2) 0.36396(2) 0.01948(5) Uani 1 1 d . . . . .
O1 O 0.36898(10) 0.74848(18) 0.39181(7) 0.0280(7) Uani 1 1 d . . . . .
O2 O 0.31051(9) 0.73112(17) 0.41217(6) 0.0251(6) Uani 1 1 d . . . . .
O3 O 0.17188(10) 0.72267(17) 0.34418(6) 0.0248(6) Uani 1 1 d . . . . .
O4 O 0.14348(10) 0.60711(17) 0.31929(6) 0.0254(7) Uani 1 1 d . . . . .
O5 O 0.18646(9) 0.46670(16) 0.35034(6) 0.0205(6) Uani 1 1 d . . . . .
O6 O 0.26367(9) 0.47689(17) 0.37034(6) 0.0235(6) Uani 1 1 d . . . . .
C1 C 0.32698(14) 0.7245(2) 0.38971(9) 0.0216(9) Uani 1 1 d . . . . .
C2 C 0.29996(14) 0.6848(2) 0.36123(9) 0.0225(9) Uani 1 1 d . . . . .
C3 C 0.32124(16) 0.6899(3) 0.33533(10) 0.0319(11) Uani 1 1 d . . . . .
H3A H 0.298776 0.668102 0.317206 0.048 Uiso 1 1 calc R U . . .
H3B H 0.350331 0.656990 0.339826 0.048 Uiso 1 1 calc R U . . .
H3C H 0.328509 0.747795 0.332047 0.048 Uiso 1 1 calc R U . . .
C4 C 0.26079(14) 0.6453(2) 0.35943(9) 0.0208(9) Uani 1 1 d . . . . .
C5 C 0.22122(13) 0.6016(2) 0.35397(8) 0.0161(8) Uani 1 1 d . . . . .
C6 C 0.17561(14) 0.6454(2) 0.33858(9) 0.0216(9) Uani 1 1 d . . . . .
C7 C 0.22385(14) 0.5100(2) 0.35854(8) 0.0184(8) Uani 1 1 d . . . . .
C8 C 0.37254(15) 0.9279(3) 0.46874(10) 0.0257(10) Uani 1 1 d . . . . .
C9 C 0.41429(15) 0.9307(3) 0.45863(9) 0.0242(9) Uani 1 1 d . . . . .
H9 H 0.445550 0.932377 0.471513 0.029 Uiso 1 1 calc R U . . .
C10 C 0.40282(15) 0.9307(3) 0.42706(10) 0.0252(9) Uani 1 1 d . . . . .
C11 C 0.35317(15) 0.9240(3) 0.41730(9) 0.0243(9) Uani 1 1 d . . . . .
H11 H 0.335330 0.920391 0.396863 0.029 Uiso 1 1 calc R U . . .
C12 C 0.33331(15) 0.9232(2) 0.44201(10) 0.0243(9) Uani 1 1 d . . . . .
C13 C 0.37668(16) 0.9563(3) 0.50131(10) 0.0294(10) Uani 1 1 d . . . . .
C14 C 0.37640(19) 1.0522(3) 0.50088(12) 0.0416(13) Uani 1 1 d . . . . .
H14A H 0.346055 1.071897 0.488072 0.062 Uiso 1 1 calc R U . . .
H14B H 0.401991 1.072251 0.492956 0.062 Uiso 1 1 calc R U . . .
H14C H 0.380963 1.073112 0.521336 0.062 Uiso 1 1 calc R U . . .
C15 C 0.42401(19) 0.9293(3) 0.52300(10) 0.0444(13) Uani 1 1 d . . . . .
H15A H 0.450102 0.949832 0.515658 0.067 Uiso 1 1 calc R U . . .
H15B H 0.425343 0.868601 0.524142 0.067 Uiso 1 1 calc R U . . .
H15C H 0.426697 0.952140 0.542992 0.067 Uiso 1 1 calc R U . . .
C16 C 0.33846(19) 0.9265(3) 0.51554(11) 0.0395(12) Uani 1 1 d . . . . .
H16A H 0.339463 0.865911 0.517076 0.059 Uiso 1 1 calc R U . . .
H16B H 0.307397 0.943916 0.503022 0.059 Uiso 1 1 calc R U . . .
H16C H 0.344041 0.950652 0.535619 0.059 Uiso 1 1 calc R U . . .
C17 C 0.43615(16) 0.9520(3) 0.40804(10) 0.0289(10) Uani 1 1 d . . . . .
C18 C 0.44589(19) 1.0453(3) 0.41194(12) 0.0437(13) Uani 1 1 d . . . . .
H18A H 0.460417 1.057611 0.433189 0.066 Uiso 1 1 calc R U . . .
H18B H 0.416122 1.075852 0.404956 0.066 Uiso 1 1 calc R U . . .
H18C H 0.467353 1.062031 0.400158 0.066 Uiso 1 1 calc R U . . .
C19 C 0.48297(17) 0.9052(3) 0.41911(12) 0.0457(14) Uani 1 1 d . . . . .
H19A H 0.477148 0.845462 0.416612 0.069 Uiso 1 1 calc R U . . .
H19B H 0.497244 0.917667 0.440381 0.069 Uiso 1 1 calc R U . . .
H19C H 0.504458 0.922503 0.407427 0.069 Uiso 1 1 calc R U . . .
C20 C 0.41366(18) 0.9317(3) 0.37493(11) 0.0414(13) Uani 1 1 d . . . . .
H20A H 0.384616 0.964003 0.367492 0.062 Uiso 1 1 calc R U . . .
H20B H 0.406174 0.872402 0.372807 0.062 Uiso 1 1 calc R U . . .
H20C H 0.435787 0.945565 0.363269 0.062 Uiso 1 1 calc R U . . .
C21 C 0.27917(15) 0.9248(3) 0.43671(10) 0.0279(10) Uani 1 1 d . . . . .
C22 C 0.26380(17) 1.0072(3) 0.44728(12) 0.0377(12) Uani 1 1 d . . . . .
H22A H 0.274534 1.052980 0.436888 0.056 Uiso 1 1 calc R U . . .
H22B H 0.277704 1.012922 0.468982 0.056 Uiso 1 1 calc R U . . .
H22C H 0.229291 1.008657 0.442763 0.056 Uiso 1 1 calc R U . . .
C23 C 0.25403(16) 0.9196(3) 0.40292(10) 0.0348(11) Uani 1 1 d . . . . .
H23A H 0.262026 0.866953 0.394928 0.052 Uiso 1 1 calc R U . . .
H23B H 0.264252 0.965750 0.392470 0.052 Uiso 1 1 calc R U . . .
H23C H 0.219798 0.922623 0.399836 0.052 Uiso 1 1 calc R U . . .
C24 C 0.26038(16) 0.8524(3) 0.45175(11) 0.0334(11) Uani 1 1 d . . . . .
H24A H 0.276304 0.852246 0.473313 0.050 Uiso 1 1 calc R U . . .
H24B H 0.266561 0.799964 0.442865 0.050 Uiso 1 1 calc R U . . .
H24C H 0.226299 0.859021 0.448654 0.050 Uiso 1 1 calc R U . . .
C25 C 0.45769(15) 0.6946(3) 0.47383(10) 0.0290(10) Uani 1 1 d . . . . .
C26 C 0.43768(15) 0.6444(3) 0.44757(10) 0.0288(10) Uani 1 1 d . . . . .
C27 C 0.39175(15) 0.6205(3) 0.44931(9) 0.0238(9) Uani 1 1 d . . . . .
H27 H 0.370186 0.587888 0.434674 0.029 Uiso 1 1 calc R U . . .
C28 C 0.38273(15) 0.6516(3) 0.47559(10) 0.0268(10) Uani 1 1 d . . . . .
C29 C 0.42286(16) 0.6983(3) 0.49010(10) 0.0300(10) Uani 1 1 d . . . . .
H29 H 0.426368 0.728242 0.508236 0.036 Uiso 1 1 calc R U . . .
C30 C 0.50936(16) 0.7173(3) 0.49083(11) 0.0342(11) Uani 1 1 d . . . . .
C31 C 0.54366(16) 0.7348(3) 0.47217(12) 0.0417(13) Uani 1 1 d . . . . .
H31A H 0.574621 0.749520 0.485525 0.063 Uiso 1 1 calc R U . . .
H31B H 0.531676 0.780949 0.458412 0.063 Uiso 1 1 calc R U . . .
H31C H 0.546692 0.685313 0.460593 0.063 Uiso 1 1 calc R U . . .
C32 C 0.51122(17) 0.7934(3) 0.51093(11) 0.0432(13) Uani 1 1 d . . . . .
H32A H 0.544139 0.805517 0.521662 0.065 Uiso 1 1 calc R U . . .
H32B H 0.493295 0.782151 0.525457 0.065 Uiso 1 1 calc R U . . .
H32C H 0.497428 0.841131 0.498522 0.065 Uiso 1 1 calc R U . . .
C33 C 0.52854(18) 0.6432(3) 0.51189(12) 0.0460(14) Uani 1 1 d . . . . .
H33A H 0.507708 0.632836 0.524753 0.069 Uiso 1 1 calc R U . . .
H33B H 0.560384 0.656030 0.524421 0.069 Uiso 1 1 calc R U . . .
H33C H 0.529662 0.593677 0.499834 0.069 Uiso 1 1 calc R U . . .
C34 C 0.45772(16) 0.6060(3) 0.42296(11) 0.0317(11) Uani 1 1 d . . . . .
C35 C 0.47684(17) 0.6691(3) 0.40443(11) 0.0368(12) Uani 1 1 d . . . . .
H35A H 0.451099 0.705158 0.393461 0.055 Uiso 1 1 calc R U . . .
H35B H 0.490124 0.639595 0.390137 0.055 Uiso 1 1 calc R U . . .
H35C H 0.501504 0.702661 0.417867 0.055 Uiso 1 1 calc R U . . .
C36 C 0.42007(17) 0.5558(3) 0.40023(11) 0.0387(12) Uani 1 1 d . . . . .
H36A H 0.433910 0.531951 0.385140 0.058 Uiso 1 1 calc R U . . .
H36B H 0.393768 0.592295 0.390350 0.058 Uiso 1 1 calc R U . . .
H36C H 0.408472 0.511201 0.410674 0.058 Uiso 1 1 calc R U . . .
C37 C 0.49679(17) 0.5426(3) 0.43785(12) 0.0421(13) Uani 1 1 d . . . . .
H37A H 0.523037 0.571589 0.451843 0.063 Uiso 1 1 calc R U . . .
H37B H 0.508216 0.515205 0.422314 0.063 Uiso 1 1 calc R U . . .
H37C H 0.483791 0.501056 0.448796 0.063 Uiso 1 1 calc R U . . .
C38 C 0.34372(16) 0.6214(3) 0.48893(10) 0.0302(10) Uani 1 1 d . . . . .
C39 C 0.29874(17) 0.5988(3) 0.46486(11) 0.0387(12) Uani 1 1 d . . . . .
H39A H 0.305961 0.557069 0.451396 0.058 Uiso 1 1 calc R U . . .
H39B H 0.285810 0.648430 0.453313 0.058 Uiso 1 1 calc R U . . .
H39C H 0.275514 0.576320 0.474385 0.058 Uiso 1 1 calc R U . . .
C40 C 0.3320(2) 0.6853(3) 0.50961(12) 0.0482(14) Uani 1 1 d . . . . .
H40A H 0.320178 0.735755 0.498203 0.072 Uiso 1 1 calc R U . . .
H40B H 0.360447 0.698498 0.525714 0.072 Uiso 1 1 calc R U . . .
H40C H 0.307710 0.663255 0.518334 0.072 Uiso 1 1 calc R U . . .
C41 C 0.3635(2) 0.5432(3) 0.50696(13) 0.0496(15) Uani 1 1 d . . . . .
H41A H 0.391006 0.558080 0.523527 0.074 Uiso 1 1 calc R U . . .
H41B H 0.372985 0.503173 0.493799 0.074 Uiso 1 1 calc R U . . .
H41C H 0.339190 0.518531 0.515049 0.074 Uiso 1 1 calc R U . . .
C42 C 0.06326(14) 0.7602(3) 0.34976(9) 0.0233(9) Uani 1 1 d . . . . .
C43 C 0.03547(15) 0.8074(3) 0.32447(10) 0.0242(9) Uani 1 1 d . . . . .
C44 C 0.01375(14) 0.7473(2) 0.30193(10) 0.0231(9) Uani 1 1 d . . . . .
H44 H -0.005895 0.760686 0.282544 0.028 Uiso 1 1 calc R U . . .
C45 C 0.02550(15) 0.6664(3) 0.31245(9) 0.0242(9) Uani 1 1 d . . . . .
C46 C 0.05722(14) 0.6755(3) 0.34107(10) 0.0247(9) Uani 1 1 d . . . . .
H46 H 0.072703 0.630711 0.353119 0.030 Uiso 1 1 calc R U . . .
C47 C 0.08873(17) 0.7844(3) 0.38234(10) 0.0320(11) Uani 1 1 d . . . . .
C48 C 0.05118(18) 0.8106(3) 0.39832(11) 0.0435(13) Uani 1 1 d . . . . .
H48A H 0.027789 0.766265 0.396375 0.065 Uiso 1 1 calc R U . . .
H48B H 0.035421 0.861377 0.389062 0.065 Uiso 1 1 calc R U . . .
H48C H 0.066575 0.820764 0.419620 0.065 Uiso 1 1 calc R U . . .
C49 C 0.12694(17) 0.8509(3) 0.38593(11) 0.0407(12) Uani 1 1 d . . . . .
H49A H 0.113434 0.900184 0.374344 0.061 Uiso 1 1 calc R U . . .
H49B H 0.152805 0.829433 0.378556 0.061 Uiso 1 1 calc R U . . .
H49C H 0.139048 0.865718 0.407177 0.061 Uiso 1 1 calc R U . . .
C50 C 0.11401(19) 0.7086(3) 0.39999(10) 0.0420(13) Uani 1 1 d . . . . .
H50A H 0.136706 0.686307 0.390012 0.063 Uiso 1 1 calc R U . . .
H50B H 0.090664 0.665938 0.400686 0.063 Uiso 1 1 calc R U . . .
H50C H 0.130710 0.725525 0.420477 0.063 Uiso 1 1 calc R U . . .
C51 C 0.01328(16) 0.8949(3) 0.32078(10) 0.0290(10) Uani 1 1 d . . . . .
C52 C 0.03970(17) 0.9651(3) 0.34077(12) 0.0392(12) Uani 1 1 d . . . . .
H52A H 0.071047 0.971732 0.337609 0.059 Uiso 1 1 calc R U . . .
H52B H 0.043048 0.951502 0.361876 0.059 Uiso 1 1 calc R U . . .
H52C H 0.021887 1.016820 0.335623 0.059 Uiso 1 1 calc R U . . .
C53 C -0.03521(17) 0.8858(3) 0.32710(12) 0.0392(12) Uani 1 1 d . . . . .
H53A H -0.030719 0.867512 0.347866 0.059 Uiso 1 1 calc R U . . .
H53B H -0.054203 0.844846 0.313350 0.059 Uiso 1 1 calc R U . . .
H53C H -0.051510 0.939430 0.324115 0.059 Uiso 1 1 calc R U . . .
C54 C 0.00404(18) 0.9253(3) 0.28832(11) 0.0385(12) Uani 1 1 d . . . . .
H54A H -0.017076 0.886362 0.274773 0.058 Uiso 1 1 calc R U . . .
H54B H 0.034013 0.928719 0.283054 0.058 Uiso 1 1 calc R U . . .
H54C H -0.010707 0.980213 0.286388 0.058 Uiso 1 1 calc R U . . .
C55 C 0.00290(15) 0.5853(3) 0.29903(10) 0.0259(10) Uani 1 1 d . . . . .
C56 C -0.03562(17) 0.5993(3) 0.27004(11) 0.0421(13) Uani 1 1 d . . . . .
H56A H -0.021652 0.621694 0.254771 0.063 Uiso 1 1 calc R U . . .
H56B H -0.058795 0.638803 0.273614 0.063 Uiso 1 1 calc R U . . .
H56C H -0.051301 0.546589 0.263035 0.063 Uiso 1 1 calc R U . . .
C57 C -0.0201(2) 0.5461(4) 0.32149(13) 0.0574(16) Uani 1 1 d . . . . .
H57A H -0.041383 0.586249 0.326853 0.086 Uiso 1 1 calc R U . . .
H57B H 0.004427 0.529760 0.339579 0.086 Uiso 1 1 calc R U . . .
H57C H -0.038105 0.497020 0.312461 0.086 Uiso 1 1 calc R U . . .
C58 C 0.03919(18) 0.5275(3) 0.29295(15) 0.0610(19) Uani 1 1 d . . . . .
H58A H 0.062168 0.512819 0.311930 0.091 Uiso 1 1 calc R U . . .
H58B H 0.055483 0.554895 0.279749 0.091 Uiso 1 1 calc R U . . .
H58C H 0.023604 0.477186 0.283196 0.091 Uiso 1 1 calc R U . . .
C59 C 0.13800(14) 0.7052(3) 0.25594(9) 0.0231(9) Uani 1 1 d . . . . .
C60 C 0.09590(15) 0.7545(3) 0.24528(9) 0.0244(9) Uani 1 1 d . . . . .
C61 C 0.10519(15) 0.8316(3) 0.26099(10) 0.0260(10) Uani 1 1 d . . . . .
H61 H 0.083249 0.875867 0.258835 0.031 Uiso 1 1 calc R U . . .
C62 C 0.15175(15) 0.8325(3) 0.28021(10) 0.0259(10) Uani 1 1 d . . . . .
C63 C 0.17046(15) 0.7543(3) 0.27752(10) 0.0258(10) Uani 1 1 d . . . . .
H63 H 0.200942 0.736309 0.288676 0.031 Uiso 1 1 calc R U . . .
C64 C 0.15378(16) 0.6223(3) 0.24514(10) 0.0282(10) Uani 1 1 d . . . . .
C65 C 0.20408(17) 0.6002(3) 0.26375(11) 0.0413(13) Uani 1 1 d . . . . .
H65A H 0.204813 0.595106 0.284946 0.062 Uiso 1 1 calc R U . . .
H65B H 0.225965 0.643844 0.261481 0.062 Uiso 1 1 calc R U . . .
H65C H 0.213532 0.547361 0.256667 0.062 Uiso 1 1 calc R U . . .
C66 C 0.15726(18) 0.6318(3) 0.21269(10) 0.0382(12) Uani 1 1 d . . . . .
H66A H 0.175970 0.681175 0.211317 0.057 Uiso 1 1 calc R U . . .
H66B H 0.125498 0.637706 0.198991 0.057 Uiso 1 1 calc R U . . .
H66C H 0.172518 0.582680 0.207149 0.057 Uiso 1 1 calc R U . . .
C67 C 0.12375(19) 0.5474(3) 0.24760(11) 0.0386(12) Uani 1 1 d . . . . .
H67A H 0.090649 0.558813 0.237102 0.058 Uiso 1 1 calc R U . . .
H67B H 0.126653 0.535915 0.268800 0.058 Uiso 1 1 calc R U . . .
H67C H 0.134609 0.499170 0.238478 0.058 Uiso 1 1 calc R U . . .
C68 C 0.05349(15) 0.7508(3) 0.21644(10) 0.0257(10) Uani 1 1 d . . . . .
C69 C 0.03485(17) 0.6646(3) 0.20586(11) 0.0382(12) Uani 1 1 d . . . . .
H69A H 0.025365 0.636204 0.221983 0.057 Uiso 1 1 calc R U . . .
H69B H 0.059694 0.632538 0.200581 0.057 Uiso 1 1 calc R U . . .
H69C H 0.007535 0.669556 0.188215 0.057 Uiso 1 1 calc R U . . .
C70 C 0.06981(18) 0.7931(3) 0.19121(11) 0.0429(13) Uani 1 1 d . . . . .
H70A H 0.096491 0.762348 0.187707 0.064 Uiso 1 1 calc R U . . .
H70B H 0.079596 0.850110 0.197113 0.064 Uiso 1 1 calc R U . . .
H70C H 0.043712 0.793754 0.172753 0.064 Uiso 1 1 calc R U . . .
C71 C 0.01173(16) 0.7995(3) 0.22084(11) 0.0380(12) Uani 1 1 d . . . . .
H71A H 0.021318 0.856918 0.226095 0.057 Uiso 1 1 calc R U . . .
H71B H 0.000961 0.774292 0.237050 0.057 Uiso 1 1 calc R U . . .
H71C H -0.014033 0.798551 0.202214 0.057 Uiso 1 1 calc R U . . .
C72 C 0.17829(16) 0.9075(3) 0.29675(11) 0.0304(10) Uani 1 1 d . . . . .
C73 C 0.22574(18) 0.8826(3) 0.31739(12) 0.0460(14) Uani 1 1 d . . . . .
H73A H 0.245062 0.857534 0.305547 0.069 Uiso 1 1 calc R U . . .
H73B H 0.221024 0.842346 0.332151 0.069 Uiso 1 1 calc R U . . .
H73C H 0.241820 0.931717 0.327829 0.069 Uiso 1 1 calc R U . . .
C74 C 0.1859(2) 0.9678(3) 0.27266(13) 0.0500(15) Uani 1 1 d . . . . .
H74A H 0.155274 0.988303 0.260525 0.075 Uiso 1 1 calc R U . . .
H74B H 0.201973 0.938779 0.259696 0.075 Uiso 1 1 calc R U . . .
H74C H 0.205314 1.014639 0.282446 0.075 Uiso 1 1 calc R U . . .
C75 C 0.1497(2) 0.9509(3) 0.31487(14) 0.0565(16) Uani 1 1 d . . . . .
H75A H 0.144676 0.913073 0.330225 0.085 Uiso 1 1 calc R U . . .
H75B H 0.119173 0.967806 0.301539 0.085 Uiso 1 1 calc R U . . .
H75C H 0.166908 1.000066 0.324570 0.085 Uiso 1 1 calc R U . . .
C76 C 0.18289(14) 0.3516(2) 0.40704(9) 0.0222(9) Uani 1 1 d . . . . .
C77 C 0.18446(14) 0.2643(3) 0.39976(9) 0.0222(9) Uani 1 1 d . . . . .
C78 C 0.23337(15) 0.2423(3) 0.40836(9) 0.0241(9) Uani 1 1 d . . . . .
H78 H 0.245146 0.188835 0.405756 0.029 Uiso 1 1 calc R U . . .
C79 C 0.26170(15) 0.3100(3) 0.42113(9) 0.0256(10) Uani 1 1 d . . . . .
C80 C 0.23083(15) 0.3766(3) 0.41909(9) 0.0232(9) Uani 1 1 d . . . . .
H80 H 0.240495 0.431729 0.424981 0.028 Uiso 1 1 calc R U . . .
C81 C 0.14245(16) 0.4106(3) 0.40875(10) 0.0271(10) Uani 1 1 d . . . . .
C82 C 0.12040(17) 0.3783(3) 0.43304(11) 0.0360(12) Uani 1 1 d . . . . .
H82A H 0.145416 0.367428 0.451531 0.054 Uiso 1 1 calc R U . . .
H82B H 0.103065 0.326963 0.426111 0.054 Uiso 1 1 calc R U . . .
H82C H 0.098658 0.420049 0.436982 0.054 Uiso 1 1 calc R U . . .
C83 C 0.16189(17) 0.4974(3) 0.41885(11) 0.0367(12) Uani 1 1 d . . . . .
H83A H 0.176664 0.520451 0.404077 0.055 Uiso 1 1 calc R U . . .
H83B H 0.185429 0.493479 0.438415 0.055 Uiso 1 1 calc R U . . .
H83C H 0.135999 0.533533 0.420511 0.055 Uiso 1 1 calc R U . . .
C84 C 0.10339(16) 0.4241(3) 0.37954(10) 0.0335(11) Uani 1 1 d . . . . .
H84A H 0.089656 0.370490 0.371769 0.050 Uiso 1 1 calc R U . . .
H84B H 0.116729 0.450701 0.364699 0.050 Uiso 1 1 calc R U . . .
H84C H 0.078786 0.459668 0.383467 0.050 Uiso 1 1 calc R U . . .
C85 C 0.14783(15) 0.1930(3) 0.39458(10) 0.0275(10) Uani 1 1 d . . . . .
C86 C 0.16353(16) 0.1203(3) 0.37826(11) 0.0324(11) Uani 1 1 d . . . . .
H86A H 0.193077 0.097178 0.390952 0.049 Uiso 1 1 calc R U . . .
H86B H 0.168468 0.139857 0.359336 0.049 Uiso 1 1 calc R U . . .
H86C H 0.139064 0.077295 0.374082 0.049 Uiso 1 1 calc R U . . .
C87 C 0.14613(18) 0.1611(3) 0.42564(11) 0.0403(12) Uani 1 1 d . . . . .
H87A H 0.135264 0.205645 0.436497 0.061 Uiso 1 1 calc R U . . .
H87B H 0.177759 0.143267 0.437095 0.061 Uiso 1 1 calc R U . . .
H87C H 0.124290 0.114113 0.423065 0.061 Uiso 1 1 calc R U . . .
C88 C 0.09726(16) 0.2146(3) 0.37660(11) 0.0363(11) Uani 1 1 d . . . . .
H88A H 0.097590 0.238057 0.357143 0.054 Uiso 1 1 calc R U . . .
H88B H 0.084038 0.255331 0.387761 0.054 Uiso 1 1 calc R U . . .
H88C H 0.077827 0.164377 0.373411 0.054 Uiso 1 1 calc R U . . .
C89 C 0.31364(16) 0.3114(3) 0.43866(10) 0.0309(11) Uani 1 1 d . . . . .
C90 C 0.33691(18) 0.2272(3) 0.43796(13) 0.0506(15) Uani 1 1 d . . . . .
H90A H 0.332956 0.210508 0.417074 0.076 Uiso 1 1 calc R U . . .
H90B H 0.322061 0.185926 0.447962 0.076 Uiso 1 1 calc R U . . .
H90C H 0.370634 0.231026 0.448395 0.076 Uiso 1 1 calc R U . . .
C91 C 0.34036(16) 0.3778(3) 0.42630(12) 0.0420(13) Uani 1 1 d . . . . .
H91A H 0.325297 0.431803 0.426668 0.063 Uiso 1 1 calc R U . . .
H91B H 0.339720 0.363915 0.405597 0.063 Uiso 1 1 calc R U . . .
H91C H 0.373168 0.380149 0.438707 0.063 Uiso 1 1 calc R U . . .
C92 C 0.31604(19) 0.3320(4) 0.47123(11) 0.0530(15) Uani 1 1 d . . . . .
H92A H 0.298007 0.290684 0.478998 0.079 Uiso 1 1 calc R U . . .
H92B H 0.302604 0.387133 0.472213 0.079 Uiso 1 1 calc R U . . .
H92C H 0.349033 0.331253 0.483365 0.079 Uiso 1 1 calc R U . . .
C93 C 0.27475(15) 0.3331(2) 0.32099(9) 0.0222(9) Uani 1 1 d . . . . .
C94 C 0.27278(15) 0.2499(3) 0.33189(9) 0.0235(9) Uani 1 1 d . . . . .
C95 C 0.22414(14) 0.2281(3) 0.32407(9) 0.0237(9) Uani 1 1 d . . . . .
H95 H 0.212344 0.176553 0.328782 0.028 Uiso 1 1 calc R U . . .
C96 C 0.19601(15) 0.2922(2) 0.30862(9) 0.0228(9) Uani 1 1 d . . . . .
C97 C 0.22732(15) 0.3577(3) 0.30764(9) 0.0237(9) Uani 1 1 d . . . . .
H97 H 0.217966 0.410792 0.299236 0.028 Uiso 1 1 calc R U . . .
C98 C 0.31613(15) 0.3888(3) 0.31801(10) 0.0266(10) Uani 1 1 d . . . . .
C99 C 0.29738(17) 0.4727(3) 0.30405(12) 0.0369(12) Uani 1 1 d . . . . .
H99A H 0.280721 0.500791 0.316896 0.055 Uiso 1 1 calc R U . . .
H99B H 0.275602 0.463775 0.284108 0.055 Uiso 1 1 calc R U . . .
H99C H 0.323868 0.507197 0.302251 0.055 Uiso 1 1 calc R U . . .
C100 C 0.33940(17) 0.3482(3) 0.29543(11) 0.0382(12) Uani 1 1 d . . . . .
H10A H 0.315213 0.336703 0.276613 0.057 Uiso 1 1 calc R U . . .
H10B H 0.354678 0.296294 0.303843 0.057 Uiso 1 1 calc R U . . .
H10C H 0.363074 0.386020 0.291496 0.057 Uiso 1 1 calc R U . . .
C101 C 0.35324(16) 0.4088(3) 0.34797(11) 0.0365(12) Uani 1 1 d . . . . .
H10D H 0.365008 0.357009 0.358432 0.055 Uiso 1 1 calc R U . . .
H10E H 0.338672 0.442628 0.360561 0.055 Uiso 1 1 calc R U . . .
H10F H 0.379552 0.439367 0.343892 0.055 Uiso 1 1 calc R U . . .
C102 C 0.30922(16) 0.1777(3) 0.33971(11) 0.0298(11) Uani 1 1 d . . . . .
C103 C 0.36000(17) 0.2017(3) 0.35656(13) 0.0454(14) Uani 1 1 d . . . . .
H10G H 0.359919 0.232624 0.374745 0.068 Uiso 1 1 calc R U . . .
H10H H 0.373422 0.236336 0.343592 0.068 Uiso 1 1 calc R U . . .
H10I H 0.379099 0.151406 0.362098 0.068 Uiso 1 1 calc R U . . .
C104 C 0.3095(2) 0.1352(3) 0.30991(12) 0.0461(14) Uani 1 1 d . . . . .
H10J H 0.319966 0.174900 0.297055 0.069 Uiso 1 1 calc R U . . .
H10K H 0.277614 0.115863 0.299668 0.069 Uiso 1 1 calc R U . . .
H10L H 0.331187 0.087816 0.314077 0.069 Uiso 1 1 calc R U . . .
C105 C 0.29383(17) 0.1121(3) 0.35938(11) 0.0365(12) Uani 1 1 d . . . . .
H10M H 0.264144 0.086499 0.347965 0.055 Uiso 1 1 calc R U . . .
H10N H 0.289253 0.138767 0.377384 0.055 Uiso 1 1 calc R U . . .
H10O H 0.318303 0.069413 0.365297 0.055 Uiso 1 1 calc R U . . .
C106 C 0.14356(15) 0.2896(3) 0.29145(9) 0.0260(10) Uani 1 1 d . . . . .
C107 C 0.12222(17) 0.2051(3) 0.29401(11) 0.0401(12) Uani 1 1 d . . . . .
H10P H 0.124566 0.193459 0.315131 0.060 Uiso 1 1 calc R U . . .
H10Q H 0.139396 0.162532 0.286183 0.060 Uiso 1 1 calc R U . . .
H10R H 0.088954 0.204862 0.282380 0.060 Uiso 1 1 calc R U . . .
C108 C 0.1393(2) 0.3064(3) 0.25835(11) 0.0470(14) Uani 1 1 d . . . . .
H10S H 0.157240 0.264529 0.250793 0.070 Uiso 1 1 calc R U . . .
H10T H 0.151790 0.361580 0.256186 0.070 Uiso 1 1 calc R U . . .
H10U H 0.105962 0.303665 0.246825 0.070 Uiso 1 1 calc R U . . .
C109 C 0.11614(16) 0.3574(3) 0.30246(12) 0.0394(12) Uani 1 1 d . . . . .
H10V H 0.132347 0.410582 0.302861 0.059 Uiso 1 1 calc R U . . .
H10W H 0.114305 0.343730 0.322721 0.059 Uiso 1 1 calc R U . . .
H10X H 0.084188 0.361208 0.288868 0.059 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'
O O 0.0106 0.0060 '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_
_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 Tm1 O2 56.88(10) . . ?
O1 Tm1 C1 28.53(11) . . ?
O1 Tm1 C9 117.07(11) . . ?
O1 Tm1 C10 86.32(12) . . ?
O1 Tm1 C11 79.73(12) . . ?
O1 Tm1 C12 104.96(12) . . ?
O1 Tm1 C25 108.52(12) . . ?
O1 Tm1 C26 80.93(12) . . ?
O1 Tm1 C27 83.68(12) . . ?
O1 Tm1 C28 113.15(12) . . ?
O1 Tm1 C29 131.10(13) . . ?
O2 Tm1 C1 28.38(11) . . ?
O2 Tm1 C9 133.73(12) . . ?
O2 Tm1 C10 114.02(12) . . ?
O2 Tm1 C11 85.31(12) . . ?
O2 Tm1 C12 84.44(11) . . ?
O2 Tm1 C25 128.56(12) . . ?
O2 Tm1 C26 101.66(12) . . ?
O2 Tm1 C27 77.54(12) . . ?
O2 Tm1 C28 86.21(12) . . ?
O2 Tm1 C29 117.45(12) . . ?
C1 Tm1 C12 96.03(12) . . ?
C1 Tm1 C25 121.58(13) . . ?
C1 Tm1 C26 90.68(13) . . ?
C9 Tm1 C1 131.52(12) . . ?
C9 Tm1 C12 51.01(13) . . ?
C9 Tm1 C25 97.57(13) . . ?
C9 Tm1 C26 123.59(13) . . ?
C10 Tm1 C1 102.03(13) . . ?
C10 Tm1 C9 31.05(13) . . ?
C10 Tm1 C12 52.01(13) . . ?
C10 Tm1 C25 113.50(13) . . ?
C10 Tm1 C26 126.30(13) . . ?
C11 Tm1 C1 82.36(13) . . ?
C11 Tm1 C9 50.67(13) . . ?
C11 Tm1 C10 31.30(13) . . ?
C11 Tm1 C12 31.01(13) . . ?
C11 Tm1 C25 144.63(13) . . ?
C11 Tm1 C26 151.17(13) . . ?
C11 Tm1 C27 160.80(13) . . ?
C11 Tm1 C28 156.72(14) . . ?
C11 Tm1 C29 147.84(14) . . ?
C12 Tm1 C25 142.39(13) . . ?
C12 Tm1 C26 173.29(14) . . ?
C25 Tm1 C26 30.90(13) . . ?
C27 Tm1 C1 78.45(13) . . ?
C27 Tm1 C9 148.01(13) . . ?
C27 Tm1 C10 156.63(13) . . ?
C27 Tm1 C12 151.31(13) . . ?
C27 Tm1 C25 51.08(13) . . ?
C27 Tm1 C26 31.01(12) . . ?
C28 Tm1 C1 99.93(13) . . ?
C28 Tm1 C9 127.73(13) . . ?
C28 Tm1 C10 158.02(13) . . ?
C28 Tm1 C12 126.43(13) . . ?
C28 Tm1 C25 52.14(13) . . ?
C28 Tm1 C26 52.05(13) . . ?
C28 Tm1 C27 31.24(13) . . ?
C29 Tm1 C1 128.64(13) . . ?
C29 Tm1 C9 99.76(14) . . ?
C29 Tm1 C10 127.43(14) . . ?
C29 Tm1 C12 123.47(14) . . ?
C29 Tm1 C25 31.21(13) . . ?
C29 Tm1 C26 51.21(14) . . ?
C29 Tm1 C27 50.87(14) . . ?
C29 Tm1 C28 31.32(13) . . ?
O3 Tm2 C6 29.06(11) . . ?
O3 Tm2 C42 82.42(11) . . ?
O3 Tm2 C43 108.28(12) . . ?
O3 Tm2 C44 133.08(12) . . ?
O3 Tm2 C45 118.04(12) . . ?
O3 Tm2 C46 88.01(12) . . ?
O3 Tm2 C60 128.34(11) . . ?
O3 Tm2 C61 116.68(12) . . ?
O3 Tm2 C62 85.47(12) . . ?
O3 Tm2 C63 77.75(12) . . ?
O4 Tm2 O3 57.64(10) . . ?
O4 Tm2 C6 28.70(11) . . ?
O4 Tm2 C42 102.76(11) . . ?
O4 Tm2 C43 130.80(11) . . ?
O4 Tm2 C44 121.82(11) . . ?
O4 Tm2 C45 90.97(12) . . ?
O4 Tm2 C46 80.43(12) . . ?
O4 Tm2 C60 108.55(11) . . ?
O4 Tm2 C61 130.75(12) . . ?
O4 Tm2 C62 112.26(12) . . ?
O4 Tm2 C63 83.36(12) . . ?
C6 Tm2 C42 94.75(12) . . ?
C6 Tm2 C43 125.30(13) . . ?
C6 Tm2 C60 120.54(12) . . ?
C42 Tm2 C43 30.76(12) . . ?
C42 Tm2 C60 144.71(13) . . ?
C44 Tm2 C6 135.50(13) . . ?
C44 Tm2 C42 50.87(13) . . ?
C44 Tm2 C43 31.02(12) . . ?
C44 Tm2 C45 30.86(12) . . ?
C44 Tm2 C60 97.60(13) . . ?
C44 Tm2 C63 146.54(13) . . ?
C45 Tm2 C6 107.71(12) . . ?
C45 Tm2 C42 51.63(13) . . ?
C45 Tm2 C43 51.62(12) . . ?
C45 Tm2 C60 111.16(13) . . ?
C46 Tm2 C6 85.28(13) . . ?
C46 Tm2 C42 30.83(12) . . ?
C46 Tm2 C43 50.78(13) . . ?
C46 Tm2 C44 50.48(13) . . ?
C46 Tm2 C45 31.06(13) . . ?
C46 Tm2 C60 142.22(13) . . ?
C46 Tm2 C61 146.86(13) . . ?
C46 Tm2 C62 159.04(13) . . ?
C46 Tm2 C63 162.51(13) . . ?
C60 Tm2 C43 114.05(13) . . ?
C61 Tm2 C6 127.17(13) . . ?
C61 Tm2 C42 125.89(13) . . ?
C61 Tm2 C43 98.28(13) . . ?
C61 Tm2 C44 97.31(13) . . ?
C61 Tm2 C45 123.47(13) . . ?
C61 Tm2 C60 30.97(12) . . ?
C61 Tm2 C62 31.36(13) . . ?
C61 Tm2 C63 50.59(13) . . ?
C62 Tm2 C6 98.27(13) . . ?
C62 Tm2 C42 128.30(13) . . ?
C62 Tm2 C43 112.99(13) . . ?
C62 Tm2 C44 124.54(13) . . ?
C62 Tm2 C45 154.00(13) . . ?
C62 Tm2 C60 51.69(13) . . ?
C62 Tm2 C63 30.78(13) . . ?
C63 Tm2 C6 77.34(13) . . ?
C63 Tm2 C42 151.76(13) . . ?
C63 Tm2 C43 143.75(13) . . ?
C63 Tm2 C45 156.61(13) . . ?
C63 Tm2 C60 50.60(13) . . ?
O5 Tm3 O6 57.01(9) . . ?
O5 Tm3 C7 28.54(10) . . ?
O5 Tm3 C76 80.32(11) . . ?
O5 Tm3 C78 131.38(12) . . ?
O5 Tm3 C79 119.05(12) . . ?
O5 Tm3 C80 88.46(12) . . ?
O5 Tm3 C93 101.84(11) . . ?
O5 Tm3 C94 129.54(11) . . ?
O5 Tm3 C95 119.96(11) . . ?
O5 Tm3 C96 89.23(11) . . ?
O5 Tm3 C97 78.79(11) . . ?
O6 Tm3 C7 28.48(10) . . ?
O6 Tm3 C76 99.71(11) . . ?
O6 Tm3 C78 123.44(12) . . ?
O6 Tm3 C79 92.52(12) . . ?
O6 Tm3 C80 79.13(12) . . ?
O6 Tm3 C93 82.49(11) . . ?
O6 Tm3 C94 108.98(11) . . ?
O6 Tm3 C95 132.75(12) . . ?
O6 Tm3 C96 116.94(11) . . ?
O6 Tm3 C97 86.88(12) . . ?
C7 Tm3 C76 90.65(12) . . ?
C7 Tm3 C93 91.80(12) . . ?
C7 Tm3 C94 122.55(12) . . ?
C76 Tm3 C93 177.55(12) . . ?
C76 Tm3 C94 146.74(12) . . ?
C78 Tm3 C7 134.26(12) . . ?
C78 Tm3 C76 51.06(13) . . ?
C78 Tm3 C93 126.77(13) . . ?
C78 Tm3 C94 97.81(13) . . ?
C78 Tm3 C95 94.16(13) . . ?
C78 Tm3 C96 118.77(13) . . ?
C79 Tm3 C7 108.10(12) . . ?
C79 Tm3 C76 51.91(13) . . ?
C79 Tm3 C78 31.00(13) . . ?
C79 Tm3 C93 127.16(13) . . ?
C79 Tm3 C94 109.07(13) . . ?
C79 Tm3 C95 118.91(13) . . ?
C79 Tm3 C96 147.95(13) . . ?
C80 Tm3 C7 83.61(12) . . ?
C80 Tm3 C76 31.22(12) . . ?
C80 Tm3 C78 50.65(13) . . ?
C80 Tm3 C79 31.05(13) . . ?
C80 Tm3 C93 149.32(13) . . ?
C80 Tm3 C94 139.95(13) . . ?
C80 Tm3 C95 144.68(13) . . ?
C80 Tm3 C96 158.55(13) . . ?
C80 Tm3 C97 164.77(13) . . ?
C93 Tm3 C94 30.83(12) . . ?
C95 Tm3 C7 131.46(12) . . ?
C95 Tm3 C76 127.24(13) . . ?
C95 Tm3 C93 50.70(12) . . ?
C95 Tm3 C94 30.83(12) . . ?
C96 Tm3 C7 103.93(12) . . ?
C96 Tm3 C76 127.55(13) . . ?
C96 Tm3 C93 51.68(13) . . ?
C96 Tm3 C94 51.58(13) . . ?
C96 Tm3 C95 30.74(12) . . ?
C97 Tm3 C7 81.21(12) . . ?
C97 Tm3 C76 149.81(13) . . ?
C97 Tm3 C78 144.53(13) . . ?
C97 Tm3 C79 157.93(13) . . ?
C97 Tm3 C93 30.92(12) . . ?
C97 Tm3 C94 51.00(12) . . ?
C97 Tm3 C95 50.55(13) . . ?
C97 Tm3 C96 31.30(13) . . ?
C1 O1 Tm1 92.0(2) . . ?
C1 O2 Tm1 91.4(2) . . ?
C6 O3 Tm2 89.6(2) . . ?
C6 O4 Tm2 90.5(2) . . ?
C7 O5 Tm3 91.4(2) . . ?
C7 O6 Tm3 90.2(2) . . ?
O1 C1 Tm1 59.5(2) . . ?
O1 C1 C2 118.1(4) . . ?
O2 C1 Tm1 60.2(2) . . ?
O2 C1 O1 119.6(4) . . ?
O2 C1 C2 122.2(4) . . ?
C2 C1 Tm1 173.6(3) . . ?
C1 C2 C3 116.6(4) . . ?
C4 C2 C1 121.1(4) . . ?
C4 C2 C3 122.3(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 172.2(4) . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C7 119.4(3) . . ?
C7 C5 C6 122.3(3) . . ?
O3 C6 Tm2 61.3(2) . . ?
O3 C6 C5 118.2(4) . . ?
O4 C6 Tm2 60.8(2) . . ?
O4 C6 O3 121.8(4) . . ?
O4 C6 C5 119.9(3) . . ?
C5 C6 Tm2 169.8(3) . . ?
O5 C7 Tm3 60.05(19) . . ?
O5 C7 C5 119.7(3) . . ?
O6 C7 Tm3 61.4(2) . . ?
O6 C7 O5 121.4(4) . . ?
O6 C7 C5 119.0(3) . . ?
C5 C7 Tm3 177.2(3) . . ?
C9 C8 Tm1 71.0(2) . . ?
C9 C8 C12 106.1(4) . . ?
C9 C8 C13 117.7(4) . . ?
C12 C8 Tm1 73.7(2) . . ?
C12 C8 C13 132.9(4) . . ?
C13 C8 Tm1 135.5(3) . . ?
Tm1 C9 H9 115.0 . . ?
C8 C9 Tm1 78.1(2) . . ?
C8 C9 H9 124.5 . . ?
C10 C9 Tm1 74.2(2) . . ?
C10 C9 C8 110.9(4) . . ?
C10 C9 H9 124.5 . . ?
C9 C10 Tm1 74.8(2) . . ?
C9 C10 C11 105.3(4) . . ?
C9 C10 C17 126.2(4) . . ?
C11 C10 Tm1 73.5(2) . . ?
C11 C10 C17 127.3(4) . . ?
C17 C10 Tm1 126.2(3) . . ?
Tm1 C11 H11 113.8 . . ?
C10 C11 Tm1 75.2(2) . . ?
C10 C11 H11 124.4 . . ?
C10 C11 C12 111.2(4) . . ?
C12 C11 Tm1 78.4(2) . . ?
C12 C11 H11 124.4 . . ?
C8 C12 Tm1 75.5(2) . . ?
C8 C12 C21 133.0(4) . . ?
C11 C12 Tm1 70.6(2) . . ?
C11 C12 C8 106.3(4) . . ?
C11 C12 C21 120.5(4) . . ?
C21 C12 Tm1 122.5(3) . . ?
C14 C13 C8 106.5(4) . . ?
C15 C13 C8 111.5(4) . . ?
C15 C13 C14 107.0(4) . . ?
C16 C13 C8 117.2(4) . . ?
C16 C13 C14 108.5(4) . . ?
C16 C13 C15 105.8(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 C18 106.4(4) . . ?
C10 C17 C19 111.0(4) . . ?
C10 C17 C20 111.1(4) . . ?
C19 C17 C18 108.8(4) . . ?
C20 C17 C18 110.1(4) . . ?
C20 C17 C19 109.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C12 110.3(4) . . ?
C22 C21 C23 105.8(4) . . ?
C22 C21 C24 109.8(4) . . ?
C23 C21 C12 110.3(4) . . ?
C24 C21 C12 113.6(4) . . ?
C24 C21 C23 106.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Tm1 75.1(2) . . ?
C26 C25 C30 132.4(4) . . ?
C29 C25 Tm1 70.4(2) . . ?
C29 C25 C26 106.3(4) . . ?
C29 C25 C30 117.9(4) . . ?
C30 C25 Tm1 134.7(3) . . ?
C25 C26 Tm1 74.0(2) . . ?
C25 C26 C34 133.9(4) . . ?
C27 C26 Tm1 70.7(2) . . ?
C27 C26 C25 106.1(4) . . ?
C27 C26 C34 119.4(4) . . ?
C34 C26 Tm1 126.4(3) . . ?
Tm1 C27 H27 115.0 . . ?
C26 C27 Tm1 78.3(2) . . ?
C26 C27 H27 124.5 . . ?
C28 C27 Tm1 73.9(2) . . ?
C28 C27 C26 111.0(4) . . ?
C28 C27 H27 124.5 . . ?
C27 C28 Tm1 74.8(2) . . ?
C27 C28 C38 125.4(4) . . ?
C29 C28 Tm1 74.1(2) . . ?
C29 C28 C27 105.7(4) . . ?
C29 C28 C38 127.2(4) . . ?
C38 C28 Tm1 127.9(3) . . ?
Tm1 C29 H29 114.4 . . ?
C25 C29 Tm1 78.3(3) . . ?
C25 C29 H29 124.6 . . ?
C28 C29 Tm1 74.6(2) . . ?
C28 C29 C25 110.9(4) . . ?
C28 C29 H29 124.6 . . ?
C31 C30 C25 117.7(4) . . ?
C31 C30 C32 106.1(4) . . ?
C31 C30 C33 108.5(4) . . ?
C32 C30 C25 111.3(4) . . ?
C32 C30 C33 106.8(4) . . ?
C33 C30 C25 105.9(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 C37 108.8(4) . . ?
C35 C34 C26 114.8(4) . . ?
C35 C34 C37 110.1(4) . . ?
C36 C34 C26 111.5(4) . . ?
C36 C34 C35 105.8(4) . . ?
C36 C34 C37 105.4(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 C41 105.4(4) . . ?
C39 C38 C28 112.3(4) . . ?
C39 C38 C41 109.0(4) . . ?
C40 C38 C28 111.6(4) . . ?
C40 C38 C39 108.9(4) . . ?
C40 C38 C41 109.5(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 Tm2 75.0(2) . . ?
C43 C42 C47 132.4(4) . . ?
C46 C42 Tm2 70.0(2) . . ?
C46 C42 C43 106.1(4) . . ?
C46 C42 C47 120.7(4) . . ?
C47 C42 Tm2 126.9(3) . . ?
C42 C43 Tm2 74.2(2) . . ?
C42 C43 C51 134.3(4) . . ?
C44 C43 Tm2 70.7(2) . . ?
C44 C43 C42 105.8(4) . . ?
C44 C43 C51 116.4(4) . . ?
C51 C43 Tm2 135.1(3) . . ?
Tm2 C44 H44 114.3 . . ?
C43 C44 Tm2 78.3(2) . . ?
C43 C44 H44 124.6 . . ?
C45 C44 Tm2 74.7(2) . . ?
C45 C44 C43 110.9(4) . . ?
C45 C44 H44 124.6 . . ?
C44 C45 Tm2 74.4(2) . . ?
C44 C45 C46 105.5(4) . . ?
C44 C45 C55 128.3(4) . . ?
C46 C45 Tm2 73.1(2) . . ?
C46 C45 C55 125.4(4) . . ?
C55 C45 Tm2 125.4(3) . . ?
Tm2 C46 H46 112.6 . . ?
C42 C46 Tm2 79.2(2) . . ?
C42 C46 H46 124.2 . . ?
C45 C46 Tm2 75.8(2) . . ?
C45 C46 C42 111.6(4) . . ?
C45 C46 H46 124.2 . . ?
C42 C47 C48 108.6(4) . . ?
C42 C47 C50 110.6(4) . . ?
C49 C47 C42 115.5(4) . . ?
C49 C47 C48 110.9(4) . . ?
C49 C47 C50 105.3(4) . . ?
C50 C47 C48 105.5(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C43 118.6(4) . . ?
C52 C51 C53 107.3(4) . . ?
C52 C51 C54 106.3(4) . . ?
C53 C51 C43 106.2(4) . . ?
C54 C51 C43 110.9(4) . . ?
C54 C51 C53 107.0(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C45 C55 C57 107.7(4) . . ?
C56 C55 C45 111.7(4) . . ?
C56 C55 C57 107.5(4) . . ?
C58 C55 C45 110.9(4) . . ?
C58 C55 C56 108.9(4) . . ?
C58 C55 C57 110.0(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 Tm2 74.0(2) . . ?
C60 C59 C64 132.4(4) . . ?
C63 C59 Tm2 70.6(2) . . ?
C63 C59 C60 106.4(4) . . ?
C63 C59 C64 120.5(4) . . ?
C64 C59 Tm2 127.3(3) . . ?
C59 C60 Tm2 75.4(2) . . ?
C59 C60 C68 133.1(4) . . ?
C61 C60 Tm2 70.2(2) . . ?
C61 C60 C59 106.3(4) . . ?
C61 C60 C68 117.8(4) . . ?
C68 C60 Tm2 133.2(3) . . ?
Tm2 C61 H61 113.4 . . ?
C60 C61 Tm2 78.8(2) . . ?
C60 C61 H61 124.9 . . ?
C62 C61 Tm2 74.9(2) . . ?
C62 C61 C60 110.3(4) . . ?
C62 C61 H61 124.9 . . ?
C61 C62 Tm2 73.8(2) . . ?
C61 C62 C72 126.7(4) . . ?
C63 C62 Tm2 75.0(2) . . ?
C63 C62 C61 105.8(4) . . ?
C63 C62 C72 126.9(4) . . ?
C72 C62 Tm2 123.0(3) . . ?
Tm2 C63 H63 114.4 . . ?
C59 C63 Tm2 78.8(2) . . ?
C59 C63 H63 124.4 . . ?
C62 C63 Tm2 74.2(2) . . ?
C62 C63 C59 111.2(4) . . ?
C62 C63 H63 124.4 . . ?
C59 C64 C66 109.7(4) . . ?
C65 C64 C59 110.5(4) . . ?
C65 C64 C66 104.9(4) . . ?
C67 C64 C59 115.5(4) . . ?
C67 C64 C65 105.3(4) . . ?
C67 C64 C66 110.4(4) . . ?
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 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C60 116.3(4) . . ?
C69 C68 C70 108.7(4) . . ?
C70 C68 C60 106.8(4) . . ?
C71 C68 C60 110.6(4) . . ?
C71 C68 C69 106.3(4) . . ?
C71 C68 C70 107.8(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C62 C72 C74 107.0(4) . . ?
C73 C72 C62 111.2(4) . . ?
C73 C72 C74 109.4(4) . . ?
C75 C72 C62 111.0(4) . . ?
C75 C72 C73 109.3(4) . . ?
C75 C72 C74 108.9(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 Tm3 75.0(2) . . ?
C77 C76 C81 133.2(4) . . ?
C80 C76 Tm3 69.9(2) . . ?
C80 C76 C77 105.9(4) . . ?
C80 C76 C81 120.0(4) . . ?
C81 C76 Tm3 127.5(3) . . ?
C76 C77 Tm3 73.9(2) . . ?
C76 C77 C85 133.7(4) . . ?
C78 C77 Tm3 71.0(2) . . ?
C78 C77 C76 105.7(4) . . ?
C78 C77 C85 117.7(4) . . ?
C85 C77 Tm3 134.1(3) . . ?
Tm3 C78 H78 114.9 . . ?
C77 C78 Tm3 78.0(2) . . ?
C77 C78 H78 124.4 . . ?
C79 C78 Tm3 74.5(2) . . ?
C79 C78 C77 111.2(4) . . ?
C79 C78 H78 124.4 . . ?
C78 C79 Tm3 74.6(2) . . ?
C78 C79 C89 129.1(4) . . ?
C80 C79 Tm3 73.0(2) . . ?
C80 C79 C78 105.7(4) . . ?
C80 C79 C89 124.4(4) . . ?
C89 C79 Tm3 125.1(3) . . ?
Tm3 C80 H80 112.8 . . ?
C76 C80 Tm3 78.9(2) . . ?
C76 C80 H80 124.3 . . ?
C79 C80 Tm3 76.0(2) . . ?
C79 C80 C76 111.4(4) . . ?
C79 C80 H80 124.3 . . ?
C82 C81 C76 108.4(3) . . ?
C83 C81 C76 110.4(4) . . ?
C83 C81 C82 106.4(4) . . ?
C84 C81 C76 116.4(4) . . ?
C84 C81 C82 109.2(4) . . ?
C84 C81 C83 105.5(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C77 110.6(4) . . ?
C86 C85 C87 107.2(4) . . ?
C87 C85 C77 107.6(4) . . ?
C88 C85 C77 116.5(4) . . ?
C88 C85 C86 106.6(4) . . ?
C88 C85 C87 107.9(4) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C79 C89 C90 111.5(4) . . ?
C79 C89 C91 110.9(4) . . ?
C79 C89 C92 107.3(4) . . ?
C90 C89 C91 109.6(4) . . ?
C90 C89 C92 108.4(4) . . ?
C92 C89 C91 109.2(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 Tm3 74.7(2) . . ?
C94 C93 C98 132.8(4) . . ?
C97 C93 Tm3 70.5(2) . . ?
C97 C93 C94 106.5(4) . . ?
C97 C93 C98 120.2(4) . . ?
C98 C93 Tm3 125.9(3) . . ?
C93 C94 Tm3 74.4(2) . . ?
C93 C94 C102 133.4(4) . . ?
C95 C94 Tm3 71.3(2) . . ?
C95 C94 C93 106.0(4) . . ?
C95 C94 C102 117.2(4) . . ?
C102 C94 Tm3 134.7(3) . . ?
Tm3 C95 H95 115.0 . . ?
C94 C95 Tm3 77.9(2) . . ?
C94 C95 H95 124.3 . . ?
C96 C95 Tm3 74.5(2) . . ?
C96 C95 C94 111.3(4) . . ?
C96 C95 H95 124.3 . . ?
C95 C96 Tm3 74.7(2) . . ?
C95 C96 C97 105.7(4) . . ?
C95 C96 C106 128.3(4) . . ?
C97 C96 Tm3 73.6(2) . . ?
C97 C96 C106 125.3(4) . . ?
C106 C96 Tm3 124.2(3) . . ?
Tm3 C97 H97 113.5 . . ?
C93 C97 Tm3 78.5(2) . . ?
C93 C97 H97 124.8 . . ?
C96 C97 Tm3 75.1(2) . . ?
C96 C97 C93 110.5(4) . . ?
C96 C97 H97 124.8 . . ?
C99 C98 C93 110.4(3) . . ?
C99 C98 C100 105.3(4) . . ?
C99 C98 C101 106.1(4) . . ?
C100 C98 C93 108.7(4) . . ?
C100 C98 C101 111.1(4) . . ?
C101 C98 C93 114.8(4) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C103 C102 C94 116.3(4) . . ?
C103 C102 C104 108.8(4) . . ?
C103 C102 C105 106.0(4) . . ?
C104 C102 C94 107.3(4) . . ?
C104 C102 C105 107.4(4) . . ?
C105 C102 C94 110.7(4) . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
C102 C104 H10K 109.5 . . ?
C102 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C102 C105 H10M 109.5 . . ?
C102 C105 H10N 109.5 . . ?
C102 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C107 C106 C96 111.3(4) . . ?
C107 C106 C108 108.4(4) . . ?
C107 C106 C109 110.3(4) . . ?
C108 C106 C96 108.1(4) . . ?
C109 C106 C96 111.0(3) . . ?
C109 C106 C108 107.7(4) . . ?
C106 C107 H10P 109.5 . . ?
C106 C107 H10Q 109.5 . . ?
C106 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C106 C108 H10S 109.5 . . ?
C106 C108 H10T 109.5 . . ?
C106 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C106 C109 H10V 109.5 . . ?
C106 C109 H10W 109.5 . . ?
C106 C109 H10X 109.5 . . ?
H10V C109 H10W 109.5 . . ?
H10V C109 H10X 109.5 . . ?
H10W C109 H10X 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 O1 2.299(3) . ?
Tm1 O2 2.315(3) . ?
Tm1 C1 2.667(4) . ?
Tm1 C9 2.634(4) . ?
Tm1 C10 2.626(4) . ?
Tm1 C11 2.603(4) . ?
Tm1 C12 2.704(4) . ?
Tm1 C25 2.706(4) . ?
Tm1 C26 2.719(4) . ?
Tm1 C27 2.621(4) . ?
Tm1 C28 2.609(4) . ?
Tm1 C29 2.604(4) . ?
Tm2 O3 2.319(3) . ?
Tm2 O4 2.307(3) . ?
Tm2 C6 2.643(4) . ?
Tm2 C42 2.722(4) . ?
Tm2 C43 2.733(4) . ?
Tm2 C44 2.635(4) . ?
Tm2 C45 2.638(4) . ?
Tm2 C46 2.604(4) . ?
Tm2 C60 2.723(4) . ?
Tm2 C61 2.611(4) . ?
Tm2 C62 2.625(4) . ?
Tm2 C63 2.635(4) . ?
Tm3 O5 2.304(3) . ?
Tm3 O6 2.333(3) . ?
Tm3 C7 2.659(4) . ?
Tm3 C76 2.701(4) . ?
Tm3 C78 2.624(4) . ?
Tm3 C79 2.623(4) . ?
Tm3 C80 2.586(4) . ?
Tm3 C93 2.708(4) . ?
Tm3 C94 2.712(4) . ?
Tm3 C95 2.628(4) . ?
Tm3 C96 2.626(4) . ?
Tm3 C97 2.606(4) . ?
O1 C1 1.274(5) . ?
O2 C1 1.268(5) . ?
O3 C6 1.284(5) . ?
O4 C6 1.269(5) . ?
O5 C7 1.271(4) . ?
O6 C7 1.268(4) . ?
C1 C2 1.486(6) . ?
C2 C3 1.501(6) . ?
C2 C4 1.300(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.325(5) . ?
C5 C6 1.512(5) . ?
C5 C7 1.492(5) . ?
C8 C9 1.432(6) . ?
C8 C12 1.445(6) . ?
C8 C13 1.549(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(6) . ?
C10 C11 1.411(6) . ?
C10 C17 1.528(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.422(6) . ?
C12 C21 1.545(6) . ?
C13 C14 1.547(6) . ?
C13 C15 1.540(6) . ?
C13 C16 1.530(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.533(6) . ?
C17 C19 1.532(6) . ?
C17 C20 1.530(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.528(6) . ?
C21 C23 1.539(6) . ?
C21 C24 1.539(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.445(6) . ?
C25 C29 1.432(6) . ?
C25 C30 1.553(6) . ?
C26 C27 1.431(6) . ?
C26 C34 1.550(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(6) . ?
C28 C29 1.407(6) . ?
C28 C38 1.527(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.526(7) . ?
C30 C32 1.532(7) . ?
C30 C33 1.549(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.534(6) . ?
C34 C36 1.534(6) . ?
C34 C37 1.553(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.523(6) . ?
C38 C40 1.511(7) . ?
C38 C41 1.536(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.447(6) . ?
C42 C46 1.420(6) . ?
C42 C47 1.540(6) . ?
C43 C44 1.439(6) . ?
C43 C51 1.545(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.403(6) . ?
C45 C46 1.404(6) . ?
C45 C55 1.521(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.549(6) . ?
C47 C49 1.530(7) . ?
C47 C50 1.544(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.532(6) . ?
C51 C53 1.542(6) . ?
C51 C54 1.533(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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 C56 1.518(6) . ?
C55 C57 1.527(7) . ?
C55 C58 1.502(6) . ?
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 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.442(6) . ?
C59 C63 1.420(6) . ?
C59 C64 1.542(6) . ?
C60 C61 1.428(6) . ?
C60 C68 1.559(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.415(6) . ?
C62 C63 1.396(6) . ?
C62 C72 1.528(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.538(6) . ?
C64 C66 1.542(6) . ?
C64 C67 1.521(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.526(6) . ?
C68 C70 1.540(6) . ?
C68 C71 1.520(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.515(7) . ?
C72 C74 1.543(6) . ?
C72 C75 1.513(7) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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 . ?
C76 C77 1.451(6) . ?
C76 C80 1.427(6) . ?
C76 C81 1.544(6) . ?
C77 C78 1.430(6) . ?
C77 C85 1.550(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.402(6) . ?
C79 C80 1.394(6) . ?
C79 C89 1.522(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.537(6) . ?
C81 C83 1.536(6) . ?
C81 C84 1.531(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.535(6) . ?
C85 C87 1.542(6) . ?
C85 C88 1.534(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.527(7) . ?
C89 C91 1.530(6) . ?
C89 C92 1.527(7) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.441(6) . ?
C93 C97 1.420(6) . ?
C93 C98 1.551(6) . ?
C94 C95 1.422(6) . ?
C94 C102 1.558(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.393(6) . ?
C96 C97 1.411(6) . ?
C96 C106 1.532(6) . ?
C97 H97 0.9500 . ?
C98 C99 1.536(6) . ?
C98 C100 1.545(6) . ?
C98 C101 1.546(6) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.534(7) . ?
C102 C104 1.544(7) . ?
C102 C105 1.544(6) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 C107 1.520(6) . ?
C106 C108 1.528(6) . ?
C106 C109 1.527(6) . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10X 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 O1 C1 O2 3.2(4) . . . . ?
Tm1 O1 C1 C2 -173.2(3) . . . . ?
Tm1 O2 C1 O1 -3.2(4) . . . . ?
Tm1 O2 C1 C2 173.1(3) . . . . ?
Tm1 C8 C9 C10 67.7(3) . . . . ?
Tm1 C8 C12 C11 -64.3(3) . . . . ?
Tm1 C8 C12 C21 121.1(5) . . . . ?
Tm1 C8 C13 C14 169.2(3) . . . . ?
Tm1 C8 C13 C15 52.8(5) . . . . ?
Tm1 C8 C13 C16 -69.2(6) . . . . ?
Tm1 C9 C10 C11 67.6(3) . . . . ?
Tm1 C9 C10 C17 -124.0(4) . . . . ?
Tm1 C10 C11 C12 71.0(3) . . . . ?
Tm1 C10 C17 C18 -167.0(3) . . . . ?
Tm1 C10 C17 C19 -48.8(5) . . . . ?
Tm1 C10 C17 C20 73.1(5) . . . . ?
Tm1 C11 C12 C8 67.6(3) . . . . ?
Tm1 C11 C12 C21 -116.9(4) . . . . ?
Tm1 C12 C21 C22 163.0(3) . . . . ?
Tm1 C12 C21 C23 -80.5(4) . . . . ?
Tm1 C12 C21 C24 39.2(5) . . . . ?
Tm1 C25 C26 C27 -63.9(3) . . . . ?
Tm1 C25 C26 C34 125.5(5) . . . . ?
Tm1 C25 C29 C28 68.3(3) . . . . ?
Tm1 C25 C30 C31 -75.3(6) . . . . ?
Tm1 C25 C30 C32 47.4(6) . . . . ?
Tm1 C25 C30 C33 163.2(4) . . . . ?
Tm1 C26 C27 C28 -67.5(3) . . . . ?
Tm1 C26 C34 C35 42.7(5) . . . . ?
Tm1 C26 C34 C36 -77.6(4) . . . . ?
Tm1 C26 C34 C37 166.6(3) . . . . ?
Tm1 C27 C28 C29 -68.2(3) . . . . ?
Tm1 C27 C28 C38 126.1(4) . . . . ?
Tm1 C28 C29 C25 -70.8(3) . . . . ?
Tm1 C28 C38 C39 61.8(5) . . . . ?
Tm1 C28 C38 C40 -60.8(5) . . . . ?
Tm1 C28 C38 C41 -179.7(3) . . . . ?
Tm2 O3 C6 O4 -7.1(4) . . . . ?
Tm2 O3 C6 C5 168.4(3) . . . . ?
Tm2 O4 C6 O3 7.2(4) . . . . ?
Tm2 O4 C6 C5 -168.3(3) . . . . ?
Tm2 C42 C43 C44 64.1(3) . . . . ?
Tm2 C42 C43 C51 -138.7(5) . . . . ?
Tm2 C42 C46 C45 -69.9(3) . . . . ?
Tm2 C42 C47 C48 169.9(3) . . . . ?
Tm2 C42 C47 C49 44.6(5) . . . . ?
Tm2 C42 C47 C50 -74.9(5) . . . . ?
Tm2 C43 C44 C45 68.4(3) . . . . ?
Tm2 C43 C51 C52 -81.0(5) . . . . ?
Tm2 C43 C51 C53 158.2(3) . . . . ?
Tm2 C43 C51 C54 42.3(6) . . . . ?
Tm2 C44 C45 C46 67.1(3) . . . . ?
Tm2 C44 C45 C55 -123.1(4) . . . . ?
Tm2 C45 C46 C42 72.1(3) . . . . ?
Tm2 C45 C55 C56 -95.7(4) . . . . ?
Tm2 C45 C55 C57 146.5(3) . . . . ?
Tm2 C45 C55 C58 26.0(5) . . . . ?
Tm2 C59 C60 C61 63.8(3) . . . . ?
Tm2 C59 C60 C68 -136.5(5) . . . . ?
Tm2 C59 C63 C62 -68.0(3) . . . . ?
Tm2 C59 C64 C65 -80.5(4) . . . . ?
Tm2 C59 C64 C66 164.3(3) . . . . ?
Tm2 C59 C64 C67 38.8(5) . . . . ?
Tm2 C60 C61 C62 69.1(3) . . . . ?
Tm2 C60 C68 C69 -73.2(5) . . . . ?
Tm2 C60 C68 C70 165.3(3) . . . . ?
Tm2 C60 C68 C71 48.2(5) . . . . ?
Tm2 C61 C62 C63 68.8(3) . . . . ?
Tm2 C61 C62 C72 -119.4(4) . . . . ?
Tm2 C62 C63 C59 71.0(3) . . . . ?
Tm2 C62 C72 C73 80.9(4) . . . . ?
Tm2 C62 C72 C74 -159.7(3) . . . . ?
Tm2 C62 C72 C75 -41.0(5) . . . . ?
Tm3 O5 C7 O6 -2.5(4) . . . . ?
Tm3 O5 C7 C5 176.8(3) . . . . ?
Tm3 O6 C7 O5 2.5(4) . . . . ?
Tm3 O6 C7 C5 -176.9(3) . . . . ?
Tm3 C76 C77 C78 64.3(3) . . . . ?
Tm3 C76 C77 C85 -136.5(5) . . . . ?
Tm3 C76 C80 C79 -69.9(3) . . . . ?
Tm3 C76 C81 C82 167.5(3) . . . . ?
Tm3 C76 C81 C83 -76.3(4) . . . . ?
Tm3 C76 C81 C84 43.9(5) . . . . ?
Tm3 C77 C78 C79 67.9(3) . . . . ?
Tm3 C77 C85 C86 49.6(5) . . . . ?
Tm3 C77 C85 C87 166.4(3) . . . . ?
Tm3 C77 C85 C88 -72.4(5) . . . . ?
Tm3 C78 C79 C80 66.9(3) . . . . ?
Tm3 C78 C79 C89 -122.9(5) . . . . ?
Tm3 C79 C80 C76 71.8(3) . . . . ?
Tm3 C79 C89 C90 -90.7(4) . . . . ?
Tm3 C79 C89 C91 31.7(5) . . . . ?
Tm3 C79 C89 C92 150.9(3) . . . . ?
Tm3 C93 C94 C95 64.8(3) . . . . ?
Tm3 C93 C94 C102 -137.8(5) . . . . ?
Tm3 C93 C97 C96 -69.2(3) . . . . ?
Tm3 C93 C98 C99 -78.1(4) . . . . ?
Tm3 C93 C98 C100 166.9(3) . . . . ?
Tm3 C93 C98 C101 41.8(5) . . . . ?
Tm3 C94 C95 C96 67.9(3) . . . . ?
Tm3 C94 C102 C103 -72.9(5) . . . . ?
Tm3 C94 C102 C104 165.1(3) . . . . ?
Tm3 C94 C102 C105 48.1(6) . . . . ?
Tm3 C95 C96 C97 67.6(3) . . . . ?
Tm3 C95 C96 C106 -121.8(4) . . . . ?
Tm3 C96 C97 C93 71.4(3) . . . . ?
Tm3 C96 C106 C107 -94.8(4) . . . . ?
Tm3 C96 C106 C108 146.4(3) . . . . ?
Tm3 C96 C106 C109 28.5(5) . . . . ?
O1 C1 C2 C3 -10.6(6) . . . . ?
O1 C1 C2 C4 167.1(4) . . . . ?
O2 C1 C2 C3 173.1(4) . . . . ?
O2 C1 C2 C4 -9.2(6) . . . . ?
C4 C5 C6 Tm2 51.5(18) . . . . ?
C4 C5 C6 O3 -33.2(5) . . . . ?
C4 C5 C6 O4 142.4(4) . . . . ?
C4 C5 C7 O5 -172.5(4) . . . . ?
C4 C5 C7 O6 6.8(6) . . . . ?
C6 C5 C7 O5 -2.7(6) . . . . ?
C6 C5 C7 O6 176.7(3) . . . . ?
C7 C5 C6 Tm2 -118.6(15) . . . . ?
C7 C5 C6 O3 156.7(4) . . . . ?
C7 C5 C6 O4 -27.7(6) . . . . ?
C8 C9 C10 Tm1 -70.3(3) . . . . ?
C8 C9 C10 C11 -2.6(5) . . . . ?
C8 C9 C10 C17 165.7(4) . . . . ?
C8 C12 C21 C22 62.3(6) . . . . ?
C8 C12 C21 C23 178.8(4) . . . . ?
C8 C12 C21 C24 -61.5(6) . . . . ?
C9 C8 C12 Tm1 64.0(3) . . . . ?
C9 C8 C12 C11 -0.3(5) . . . . ?
C9 C8 C12 C21 -174.9(4) . . . . ?
C9 C8 C13 C14 78.7(5) . . . . ?
C9 C8 C13 C15 -37.6(5) . . . . ?
C9 C8 C13 C16 -159.7(4) . . . . ?
C9 C10 C11 Tm1 -68.6(3) . . . . ?
C9 C10 C11 C12 2.4(5) . . . . ?
C9 C10 C17 C18 -69.4(5) . . . . ?
C9 C10 C17 C19 48.8(6) . . . . ?
C9 C10 C17 C20 170.7(4) . . . . ?
C10 C11 C12 Tm1 -69.0(3) . . . . ?
C10 C11 C12 C8 -1.3(5) . . . . ?
C10 C11 C12 C21 174.1(4) . . . . ?
C11 C10 C17 C18 96.5(5) . . . . ?
C11 C10 C17 C19 -145.3(5) . . . . ?
C11 C10 C17 C20 -23.4(6) . . . . ?
C11 C12 C21 C22 -111.7(5) . . . . ?
C11 C12 C21 C23 4.8(5) . . . . ?
C11 C12 C21 C24 124.5(4) . . . . ?
C12 C8 C9 Tm1 -65.9(3) . . . . ?
C12 C8 C9 C10 1.9(5) . . . . ?
C12 C8 C13 C14 -77.5(6) . . . . ?
C12 C8 C13 C15 166.2(5) . . . . ?
C12 C8 C13 C16 44.2(7) . . . . ?
C13 C8 C9 Tm1 132.1(4) . . . . ?
C13 C8 C9 C10 -160.2(4) . . . . ?
C13 C8 C12 Tm1 -137.9(5) . . . . ?
C13 C8 C12 C11 157.8(4) . . . . ?
C13 C8 C12 C21 -16.8(8) . . . . ?
C17 C10 C11 Tm1 123.2(4) . . . . ?
C17 C10 C11 C12 -165.8(4) . . . . ?
C25 C26 C27 Tm1 66.2(3) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C25 C26 C34 C35 -60.9(7) . . . . ?
C25 C26 C34 C36 178.8(5) . . . . ?
C25 C26 C34 C37 63.0(6) . . . . ?
C26 C25 C29 Tm1 -67.1(3) . . . . ?
C26 C25 C29 C28 1.2(5) . . . . ?
C26 C25 C30 C31 39.1(7) . . . . ?
C26 C25 C30 C32 161.8(5) . . . . ?
C26 C25 C30 C33 -82.4(6) . . . . ?
C26 C27 C28 Tm1 70.3(3) . . . . ?
C26 C27 C28 C29 2.1(5) . . . . ?
C26 C27 C28 C38 -163.6(4) . . . . ?
C27 C26 C34 C35 129.5(4) . . . . ?
C27 C26 C34 C36 9.2(6) . . . . ?
C27 C26 C34 C37 -106.6(4) . . . . ?
C27 C28 C29 Tm1 68.7(3) . . . . ?
C27 C28 C29 C25 -2.0(5) . . . . ?
C27 C28 C38 C39 -36.6(6) . . . . ?
C27 C28 C38 C40 -159.2(4) . . . . ?
C27 C28 C38 C41 81.9(5) . . . . ?
C29 C25 C26 Tm1 63.9(3) . . . . ?
C29 C25 C26 C27 0.1(5) . . . . ?
C29 C25 C26 C34 -170.5(4) . . . . ?
C29 C25 C30 C31 -164.8(4) . . . . ?
C29 C25 C30 C32 -42.0(6) . . . . ?
C29 C25 C30 C33 73.7(5) . . . . ?
C29 C28 C38 C39 160.8(4) . . . . ?
C29 C28 C38 C40 38.2(6) . . . . ?
C29 C28 C38 C41 -80.7(5) . . . . ?
C30 C25 C26 Tm1 -137.9(5) . . . . ?
C30 C25 C26 C27 158.2(5) . . . . ?
C30 C25 C26 C34 -12.4(8) . . . . ?
C30 C25 C29 Tm1 131.0(4) . . . . ?
C30 C25 C29 C28 -160.7(4) . . . . ?
C34 C26 C27 Tm1 -121.6(4) . . . . ?
C34 C26 C27 C28 170.9(4) . . . . ?
C38 C28 C29 Tm1 -125.9(4) . . . . ?
C38 C28 C29 C25 163.3(4) . . . . ?
C42 C43 C44 Tm2 -66.5(3) . . . . ?
C42 C43 C44 C45 2.0(5) . . . . ?
C42 C43 C51 C52 34.9(7) . . . . ?
C42 C43 C51 C53 -85.8(6) . . . . ?
C42 C43 C51 C54 158.3(5) . . . . ?
C43 C42 C46 Tm2 67.0(3) . . . . ?
C43 C42 C46 C45 -2.9(5) . . . . ?
C43 C42 C47 C48 65.5(6) . . . . ?
C43 C42 C47 C49 -59.8(6) . . . . ?
C43 C42 C47 C50 -179.3(4) . . . . ?
C43 C44 C45 Tm2 -70.7(3) . . . . ?
C43 C44 C45 C46 -3.7(5) . . . . ?
C43 C44 C45 C55 166.2(4) . . . . ?
C44 C43 C51 C52 -169.6(4) . . . . ?
C44 C43 C51 C53 69.6(5) . . . . ?
C44 C43 C51 C54 -46.3(5) . . . . ?
C44 C45 C46 Tm2 -68.0(3) . . . . ?
C44 C45 C46 C42 4.1(5) . . . . ?
C44 C45 C55 C56 2.5(6) . . . . ?
C44 C45 C55 C57 -115.4(5) . . . . ?
C44 C45 C55 C58 124.2(5) . . . . ?
C46 C42 C43 Tm2 -63.5(3) . . . . ?
C46 C42 C43 C44 0.6(4) . . . . ?
C46 C42 C43 C51 157.8(4) . . . . ?
C46 C42 C47 C48 -103.1(5) . . . . ?
C46 C42 C47 C49 131.7(4) . . . . ?
C46 C42 C47 C50 12.2(6) . . . . ?
C46 C45 C55 C56 170.5(4) . . . . ?
C46 C45 C55 C57 52.6(6) . . . . ?
C46 C45 C55 C58 -67.9(6) . . . . ?
C47 C42 C43 Tm2 126.7(5) . . . . ?
C47 C42 C43 C44 -169.2(4) . . . . ?
C47 C42 C43 C51 -12.0(8) . . . . ?
C47 C42 C46 Tm2 -121.8(4) . . . . ?
C47 C42 C46 C45 168.3(4) . . . . ?
C51 C43 C44 Tm2 131.6(3) . . . . ?
C51 C43 C44 C45 -160.0(4) . . . . ?
C55 C45 C46 Tm2 121.8(4) . . . . ?
C55 C45 C46 C42 -166.2(4) . . . . ?
C59 C60 C61 Tm2 -67.4(3) . . . . ?
C59 C60 C61 C62 1.7(5) . . . . ?
C59 C60 C68 C69 40.7(6) . . . . ?
C59 C60 C68 C70 -80.8(6) . . . . ?
C59 C60 C68 C71 162.1(5) . . . . ?
C60 C59 C63 Tm2 66.0(3) . . . . ?
C60 C59 C63 C62 -2.1(5) . . . . ?
C60 C59 C64 C65 176.4(4) . . . . ?
C60 C59 C64 C66 61.2(6) . . . . ?
C60 C59 C64 C67 -64.3(6) . . . . ?
C60 C61 C62 Tm2 -71.7(3) . . . . ?
C60 C61 C62 C63 -2.9(5) . . . . ?
C60 C61 C62 C72 168.8(4) . . . . ?
C61 C60 C68 C69 -161.5(4) . . . . ?
C61 C60 C68 C70 77.0(5) . . . . ?
C61 C60 C68 C71 -40.0(5) . . . . ?
C61 C62 C63 Tm2 -67.9(3) . . . . ?
C61 C62 C63 C59 3.1(5) . . . . ?
C61 C62 C72 C73 174.9(4) . . . . ?
C61 C62 C72 C74 -65.7(6) . . . . ?
C61 C62 C72 C75 53.0(6) . . . . ?
C63 C59 C60 Tm2 -63.7(3) . . . . ?
C63 C59 C60 C61 0.2(4) . . . . ?
C63 C59 C60 C68 159.9(4) . . . . ?
C63 C59 C64 C65 7.4(6) . . . . ?
C63 C59 C64 C66 -107.8(5) . . . . ?
C63 C59 C64 C67 126.8(4) . . . . ?
C63 C62 C72 C73 -15.1(6) . . . . ?
C63 C62 C72 C74 104.3(5) . . . . ?
C63 C62 C72 C75 -137.0(5) . . . . ?
C64 C59 C60 Tm2 126.3(5) . . . . ?
C64 C59 C60 C61 -169.9(4) . . . . ?
C64 C59 C60 C68 -10.2(8) . . . . ?
C64 C59 C63 Tm2 -122.5(4) . . . . ?
C64 C59 C63 C62 169.5(4) . . . . ?
C68 C60 C61 Tm2 129.3(3) . . . . ?
C68 C60 C61 C62 -161.6(4) . . . . ?
C72 C62 C63 Tm2 120.3(4) . . . . ?
C72 C62 C63 C59 -168.7(4) . . . . ?
C76 C77 C78 Tm3 -66.4(3) . . . . ?
C76 C77 C78 C79 1.5(5) . . . . ?
C76 C77 C85 C86 162.6(4) . . . . ?
C76 C77 C85 C87 -80.5(6) . . . . ?
C76 C77 C85 C88 40.7(7) . . . . ?
C77 C76 C80 Tm3 67.0(3) . . . . ?
C77 C76 C80 C79 -2.9(5) . . . . ?
C77 C76 C81 C82 61.7(6) . . . . ?
C77 C76 C81 C83 177.9(4) . . . . ?
C77 C76 C81 C84 -61.9(6) . . . . ?
C77 C78 C79 Tm3 -70.2(3) . . . . ?
C77 C78 C79 C80 -3.3(5) . . . . ?
C77 C78 C79 C89 166.9(4) . . . . ?
C78 C77 C85 C86 -40.2(5) . . . . ?
C78 C77 C85 C87 76.7(5) . . . . ?
C78 C77 C85 C88 -162.1(4) . . . . ?
C78 C79 C80 Tm3 -68.0(3) . . . . ?
C78 C79 C80 C76 3.8(5) . . . . ?
C78 C79 C89 C90 8.1(7) . . . . ?
C78 C79 C89 C91 130.4(5) . . . . ?
C78 C79 C89 C92 -110.4(5) . . . . ?
C80 C76 C77 Tm3 -63.5(3) . . . . ?
C80 C76 C77 C78 0.8(4) . . . . ?
C80 C76 C77 C85 159.9(4) . . . . ?
C80 C76 C81 C82 -105.8(4) . . . . ?
C80 C76 C81 C83 10.5(5) . . . . ?
C80 C76 C81 C84 130.7(4) . . . . ?
C80 C79 C89 C90 176.6(4) . . . . ?
C80 C79 C89 C91 -61.1(6) . . . . ?
C80 C79 C89 C92 58.1(6) . . . . ?
C81 C76 C77 Tm3 127.7(5) . . . . ?
C81 C76 C77 C78 -167.9(4) . . . . ?
C81 C76 C77 C85 -8.8(8) . . . . ?
C81 C76 C80 Tm3 -122.5(3) . . . . ?
C81 C76 C80 C79 167.6(4) . . . . ?
C85 C77 C78 Tm3 130.6(3) . . . . ?
C85 C77 C78 C79 -161.5(4) . . . . ?
C89 C79 C80 Tm3 121.2(4) . . . . ?
C89 C79 C80 C76 -167.0(4) . . . . ?
C93 C94 C95 Tm3 -66.9(3) . . . . ?
C93 C94 C95 C96 0.9(5) . . . . ?
C93 C94 C102 C103 41.5(7) . . . . ?
C93 C94 C102 C104 -80.5(6) . . . . ?
C93 C94 C102 C105 162.6(5) . . . . ?
C94 C93 C97 Tm3 66.7(3) . . . . ?
C94 C93 C97 C96 -2.5(5) . . . . ?
C94 C93 C98 C99 178.8(4) . . . . ?
C94 C93 C98 C100 63.8(6) . . . . ?
C94 C93 C98 C101 -61.3(6) . . . . ?
C94 C95 C96 Tm3 -70.0(3) . . . . ?
C94 C95 C96 C97 -2.4(5) . . . . ?
C94 C95 C96 C106 168.2(4) . . . . ?
C95 C94 C102 C103 -163.0(4) . . . . ?
C95 C94 C102 C104 75.0(5) . . . . ?
C95 C94 C102 C105 -41.9(5) . . . . ?
C95 C96 C97 Tm3 -68.4(3) . . . . ?
C95 C96 C97 C93 3.0(5) . . . . ?
C95 C96 C106 C107 2.8(6) . . . . ?
C95 C96 C106 C108 -116.1(5) . . . . ?
C95 C96 C106 C109 126.1(5) . . . . ?
C97 C93 C94 Tm3 -63.9(3) . . . . ?
C97 C93 C94 C95 0.9(4) . . . . ?
C97 C93 C94 C102 158.4(5) . . . . ?
C97 C93 C98 C99 8.7(5) . . . . ?
C97 C93 C98 C100 -106.3(4) . . . . ?
C97 C93 C98 C101 128.6(4) . . . . ?
C97 C96 C106 C107 171.7(4) . . . . ?
C97 C96 C106 C108 52.8(5) . . . . ?
C97 C96 C106 C109 -65.0(6) . . . . ?
C98 C93 C94 Tm3 125.1(5) . . . . ?
C98 C93 C94 C95 -170.1(4) . . . . ?
C98 C93 C94 C102 -12.7(8) . . . . ?
C98 C93 C97 Tm3 -120.9(4) . . . . ?
C98 C93 C97 C96 169.9(4) . . . . ?
C102 C94 C95 Tm3 131.3(3) . . . . ?
C102 C94 C95 C96 -160.8(4) . . . . ?
C106 C96 C97 Tm3 120.6(4) . . . . ?
C106 C96 C97 C93 -167.9(4) . . . . ?
