#------------------------------------------------------------------------------
#$Date: 2022-05-10 01:13:09 +0300 (Tue, 10 May 2022) $
#$Revision: 275283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566938.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_1566938
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         'C34 H58 Tm'
_chemical_formula_sum            'C34 H58 Tm'
_chemical_formula_weight         635.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.702(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.4715(9)
_cell_length_b                   18.0905(10)
_cell_length_c                   19.5394(10)
_cell_measurement_reflns_used    6745
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      23.163
_cell_measurement_theta_min      2.397
_cell_volume                     6479.8(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0736
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54376
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.791
_diffrn_reflns_theta_min         1.579
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.8862.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.113
_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     729
_refine_ls_number_reflns         13780
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0225P)²+0.6867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8969
_reflns_number_total             13780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01798a4.cif
_cod_data_source_block           1
_cod_database_code               1566938
_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   0.947
_shelx_estimated_absorpt_t_min   0.733
_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. Restrained distances
 C65-C66A \\sim C65-C66B \\sim C65-C68A \\sim C65-C68B \\sim C65-C67A \\sim
C65-C67B
 with sigma of 0.02
 C31-C32A \\sim C31-C32B \\sim C31-C33A \\sim C31-C33B \\sim C31-C34A \\sim
C31-C34B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C65 \\sim C66A \\sim C67A \\sim C68A \\sim C66B \\sim C67B \\sim C68B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C31 \\sim C32A \\sim C33A \\sim C34A \\sim C32B \\sim C33B \\sim C34B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C65, C66A, C67A, C68A, C66B, C67B, C68B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C31, C32A, C33A, C34A, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C66B)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C67B)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(1)
 Sof(C66A)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67A)=Sof(H67A)=Sof(H67B)=
 Sof(H67C)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(1)
 Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C20(H20), C22(H22), C36(H36), C39(H39), C53(H53), C56(H56)
6.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C32B(H32D,
 H32E,H32F), C33B(H33D,H33E,H33F), C34B(H34D,H34E,H34F), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66A(H66A,H66B,
 H66C), C67A(H67A,H67B,H67C), C68A(H68A,H68B,H68C), C66B(H66D,H66E,H66F),
 C67B(H67D,H67E,H67F), C68B(H68D,H68E,H68F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.90850(2) 0.74199(2) 0.76172(2) 0.03173(7) Uani 1 1 d . . . . .
C1 C 0.9916(2) 0.6415(2) 0.7223(2) 0.0232(10) Uani 1 1 d . . . . .
C2 C 0.9196(2) 0.6314(2) 0.6751(2) 0.0208(9) Uani 1 1 d . . . . .
H2 H 0.903172 0.641736 0.624509 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8746(2) 0.6035(2) 0.7135(2) 0.0218(10) Uani 1 1 d . . . . .
C4 C 0.9208(2) 0.5973(2) 0.7884(2) 0.0220(10) Uani 1 1 d . . . . .
C5 C 0.9916(2) 0.6208(2) 0.7917(2) 0.0244(10) Uani 1 1 d . . . . .
H5 H 1.033031 0.622301 0.834731 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0591(2) 0.6623(3) 0.7026(2) 0.0286(11) Uani 1 1 d . . . . .
C7 C 1.0393(3) 0.6783(3) 0.6224(3) 0.0563(17) Uani 1 1 d . . . . .
H7A H 1.009017 0.722921 0.610167 0.084 Uiso 1 1 calc R U . . .
H7B H 1.012057 0.636419 0.594278 0.084 Uiso 1 1 calc R U . . .
H7C H 1.083876 0.686010 0.610664 0.084 Uiso 1 1 calc R U . . .
C8 C 1.1111(3) 0.5955(3) 0.7194(3) 0.0472(14) Uani 1 1 d . . . . .
H8A H 1.155615 0.608462 0.709325 0.071 Uiso 1 1 calc R U . . .
H8B H 1.087146 0.553646 0.688786 0.071 Uiso 1 1 calc R U . . .
H8C H 1.123575 0.581957 0.770688 0.071 Uiso 1 1 calc R U . . .
C9 C 1.0982(3) 0.7267(3) 0.7484(3) 0.0486(15) Uani 1 1 d . . . . .
H9A H 1.111472 0.714021 0.800008 0.073 Uiso 1 1 calc R U . . .
H9B H 1.066124 0.770056 0.737800 0.073 Uiso 1 1 calc R U . . .
H9C H 1.142500 0.737979 0.737161 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7931(2) 0.5878(2) 0.6731(2) 0.0274(11) Uani 1 1 d . . . . .
C11 C 0.7767(2) 0.5888(3) 0.5905(3) 0.0430(14) Uani 1 1 d . . . . .
H11A H 0.784448 0.638836 0.575242 0.064 Uiso 1 1 calc R U . . .
H11B H 0.725902 0.574144 0.565757 0.064 Uiso 1 1 calc R U . . .
H11C H 0.809274 0.554246 0.577933 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7689(2) 0.5108(2) 0.6898(3) 0.0393(13) Uani 1 1 d . . . . .
H12A H 0.799721 0.472886 0.678953 0.059 Uiso 1 1 calc R U . . .
H12B H 0.717894 0.502386 0.659755 0.059 Uiso 1 1 calc R U . . .
H12C H 0.773656 0.507975 0.741293 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7448(2) 0.6474(3) 0.6897(3) 0.0410(13) Uani 1 1 d . . . . .
H13A H 0.753074 0.648281 0.741990 0.061 Uiso 1 1 calc R U . . .
H13B H 0.693418 0.636338 0.663183 0.061 Uiso 1 1 calc R U . . .
H13C H 0.757130 0.695800 0.674375 0.061 Uiso 1 1 calc R U . . .
C14 C 0.9086(2) 0.5649(2) 0.8567(2) 0.0254(10) Uani 1 1 d . . . . .
C15 C 0.9702(2) 0.5894(3) 0.9259(2) 0.0368(12) Uani 1 1 d . . . . .
H15A H 0.970706 0.643477 0.929248 0.055 Uiso 1 1 calc R U . . .
H15B H 1.017175 0.572126 0.923800 0.055 Uiso 1 1 calc R U . . .
H15C H 0.962037 0.568262 0.968674 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8370(2) 0.5893(3) 0.8665(3) 0.0332(12) Uani 1 1 d . . . . .
H16A H 0.834656 0.569725 0.912413 0.050 Uiso 1 1 calc R U . . .
H16B H 0.795620 0.570426 0.826043 0.050 Uiso 1 1 calc R U . . .
H16C H 0.834869 0.643439 0.867204 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9119(3) 0.4796(2) 0.8549(3) 0.0364(12) Uani 1 1 d . . . . .
H17A H 0.959043 0.464178 0.851865 0.055 Uiso 1 1 calc R U . . .
H17B H 0.872509 0.461178 0.812338 0.055 Uiso 1 1 calc R U . . .
H17C H 0.906236 0.459428 0.899195 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9383(2) 0.8781(2) 0.8171(2) 0.0181(9) Uani 1 1 d . . . . .
C19 C 0.8645(2) 0.8621(2) 0.8154(2) 0.0200(9) Uani 1 1 d . . . . .
C20 C 0.8203(2) 0.8601(2) 0.7414(2) 0.0218(10) Uani 1 1 d . . . . .
H20 H 0.769208 0.851304 0.724507 0.026 Uiso 1 1 calc R U . . .
C21 C 0.8620(2) 0.8730(2) 0.6959(2) 0.0229(10) Uani 1 1 d . . . . .
C22 C 0.9346(2) 0.8835(2) 0.7433(2) 0.0213(10) Uani 1 1 d . . . . .
H22 H 0.975189 0.892858 0.727977 0.026 Uiso 1 1 calc R U . . .
C23 C 1.0121(2) 0.8848(2) 0.8787(2) 0.0240(10) Uani 1 1 d . . . . .
C24 C 1.0380(2) 0.8088(2) 0.9127(2) 0.0293(11) Uani 1 1 d . . . . .
H24A H 1.043046 0.775272 0.875259 0.044 Uiso 1 1 calc R U . . .
H24B H 1.002193 0.788608 0.932855 0.044 Uiso 1 1 calc R U . . .
H24C H 1.085216 0.814067 0.951497 0.044 Uiso 1 1 calc R U . . .
C25 C 1.0109(2) 0.9398(2) 0.9377(2) 0.0316(11) Uani 1 1 d . . . . .
H25A H 1.059452 0.942338 0.974849 0.047 Uiso 1 1 calc R U . . .
H25B H 0.975383 0.923464 0.960088 0.047 Uiso 1 1 calc R U . . .
H25C H 0.997072 0.988751 0.915991 0.047 Uiso 1 1 calc R U . . .
C26 C 1.0711(2) 0.9139(3) 0.8492(2) 0.0327(12) Uani 1 1 d . . . . .
H26A H 1.056190 0.962122 0.826124 0.049 Uiso 1 1 calc R U . . .
H26B H 1.077191 0.878980 0.813320 0.049 Uiso 1 1 calc R U . . .
H26C H 1.117388 0.919042 0.889355 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8301(2) 0.8607(2) 0.8760(2) 0.0242(10) Uani 1 1 d . . . . .
C28 C 0.8716(2) 0.8156(3) 0.9433(2) 0.0330(11) Uani 1 1 d . . . . .
H28A H 0.877281 0.764672 0.928980 0.050 Uiso 1 1 calc R U . . .
H28B H 0.844350 0.815604 0.977329 0.050 Uiso 1 1 calc R U . . .
H28C H 0.919829 0.837574 0.966915 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7528(2) 0.8256(3) 0.8461(3) 0.0373(12) Uani 1 1 d . . . . .
H29A H 0.722666 0.853852 0.803869 0.056 Uiso 1 1 calc R U . . .
H29B H 0.730248 0.826593 0.884008 0.056 Uiso 1 1 calc R U . . .
H29C H 0.756823 0.774382 0.831701 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8188(3) 0.9403(2) 0.8971(3) 0.0352(12) Uani 1 1 d . . . . .
H30A H 0.866264 0.964265 0.919169 0.053 Uiso 1 1 calc R U . . .
H30B H 0.792555 0.939801 0.931997 0.053 Uiso 1 1 calc R U . . .
H30C H 0.790210 0.967770 0.853539 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8351(2) 0.8832(3) 0.6139(2) 0.0355(11) Uani 1 1 d D U . . .
C32A C 0.8863(4) 0.8413(4) 0.5811(3) 0.0472(18) Uani 0.786(6) 1 d D U P A 1
H32A H 0.883736 0.788136 0.589598 0.071 Uiso 0.786(6) 1 calc R U P A 1
H32B H 0.936552 0.858500 0.604374 0.071 Uiso 0.786(6) 1 calc R U P A 1
H32C H 0.870969 0.850803 0.528755 0.071 Uiso 0.786(6) 1 calc R U P A 1
C33A C 0.7576(4) 0.8572(6) 0.5796(4) 0.079(3) Uani 0.786(6) 1 d D U P A 1
H33A H 0.741472 0.866330 0.527119 0.119 Uiso 0.786(6) 1 calc R U P A 1
H33B H 0.726043 0.884183 0.600835 0.119 Uiso 0.786(6) 1 calc R U P A 1
H33C H 0.754888 0.804149 0.588506 0.119 Uiso 0.786(6) 1 calc R U P A 1
C34A C 0.8419(4) 0.9651(3) 0.5976(4) 0.0540(19) Uani 0.786(6) 1 d D U P A 1
H34A H 0.893081 0.980310 0.618492 0.081 Uiso 0.786(6) 1 calc R U P A 1
H34B H 0.812168 0.994587 0.619072 0.081 Uiso 0.786(6) 1 calc R U P A 1
H34C H 0.824921 0.972711 0.544904 0.081 Uiso 0.786(6) 1 calc R U P A 1
C32B C 0.8917(12) 0.9118(17) 0.5852(13) 0.056(4) Uani 0.214(6) 1 d D U P A 2
H32D H 0.935817 0.924539 0.625824 0.084 Uiso 0.214(6) 1 calc R U P A 2
H32E H 0.873249 0.955979 0.555661 0.084 Uiso 0.214(6) 1 calc R U P A 2
H32F H 0.903453 0.873784 0.555136 0.084 Uiso 0.214(6) 1 calc R U P A 2
C33B C 0.7961(14) 0.8108(11) 0.5775(13) 0.047(5) Uani 0.214(6) 1 d D U P A 2
H33D H 0.781309 0.815490 0.524559 0.071 Uiso 0.214(6) 1 calc R U P A 2
H33E H 0.752942 0.802444 0.591540 0.071 Uiso 0.214(6) 1 calc R U P A 2
H33F H 0.829686 0.768931 0.593631 0.071 Uiso 0.214(6) 1 calc R U P A 2
C34B C 0.7713(12) 0.9404(13) 0.5938(12) 0.046(4) Uani 0.214(6) 1 d D U P A 2
H34D H 0.789749 0.988453 0.615326 0.069 Uiso 0.214(6) 1 calc R U P A 2
H34E H 0.733285 0.923290 0.612543 0.069 Uiso 0.214(6) 1 calc R U P A 2
H34F H 0.750727 0.945325 0.540788 0.069 Uiso 0.214(6) 1 calc R U P A 2
Tm2 Tm 0.43022(2) 0.73836(2) 0.73551(2) 0.02785(6) Uani 1 1 d . . . . .
C35 C 0.4633(2) 0.7822(2) 0.6191(2) 0.0191(9) Uani 1 1 d . . . . .
C36 C 0.4106(2) 0.8322(2) 0.6252(2) 0.0186(9) Uani 1 1 d . . . . .
H36 H 0.419668 0.882790 0.638284 0.022 Uiso 1 1 calc R U . . .
C37 C 0.3416(2) 0.7966(2) 0.6091(2) 0.0205(9) Uani 1 1 d . . . . .
C38 C 0.3524(2) 0.7199(2) 0.5934(2) 0.0184(9) Uani 1 1 d . . . . .
C39 C 0.4279(2) 0.7139(2) 0.6009(2) 0.0206(9) Uani 1 1 d . . . . .
H39 H 0.450982 0.669518 0.594438 0.025 Uiso 1 1 calc R U . . .
C40 C 0.5427(2) 0.7969(2) 0.6285(2) 0.0205(9) Uani 1 1 d . . . . .
C41 C 0.5595(2) 0.8798(2) 0.6338(3) 0.0294(11) Uani 1 1 d . . . . .
H41A H 0.528828 0.904497 0.589375 0.044 Uiso 1 1 calc R U . . .
H41B H 0.611003 0.887529 0.639730 0.044 Uiso 1 1 calc R U . . .
H41C H 0.549396 0.900538 0.675798 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5603(2) 0.7655(2) 0.5632(2) 0.0297(11) Uani 1 1 d . . . . .
H42A H 0.552598 0.711878 0.560766 0.045 Uiso 1 1 calc R U . . .
H42B H 0.611259 0.776178 0.568849 0.045 Uiso 1 1 calc R U . . .
H42C H 0.528222 0.788342 0.518322 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5928(2) 0.7597(2) 0.6973(2) 0.0311(11) Uani 1 1 d . . . . .
H43A H 0.583388 0.780178 0.739779 0.047 Uiso 1 1 calc R U . . .
H43B H 0.643784 0.768656 0.701900 0.047 Uiso 1 1 calc R U . . .
H43C H 0.583332 0.706395 0.694577 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2731(2) 0.8404(2) 0.6075(2) 0.0241(10) Uani 1 1 d . . . . .
C45 C 0.2904(2) 0.9239(2) 0.6175(3) 0.0374(13) Uani 1 1 d . . . . .
H45A H 0.328256 0.932283 0.664782 0.056 Uiso 1 1 calc R U . . .
H45B H 0.246167 0.951012 0.615383 0.056 Uiso 1 1 calc R U . . .
H45C H 0.307752 0.941316 0.578722 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2113(2) 0.8335(3) 0.5340(3) 0.0353(12) Uani 1 1 d . . . . .
H46A H 0.228909 0.849874 0.495028 0.053 Uiso 1 1 calc R U . . .
H46B H 0.170129 0.864463 0.534310 0.053 Uiso 1 1 calc R U . . .
H46C H 0.195552 0.781860 0.525814 0.053 Uiso 1 1 calc R U . . .
C47 C 0.2465(2) 0.8177(3) 0.6699(2) 0.0326(11) Uani 1 1 d . . . . .
H47A H 0.234787 0.764867 0.666140 0.049 Uiso 1 1 calc R U . . .
H47B H 0.202800 0.846215 0.667013 0.049 Uiso 1 1 calc R U . . .
H47C H 0.284895 0.827614 0.716488 0.049 Uiso 1 1 calc R U . . .
C48 C 0.3006(2) 0.6546(2) 0.5614(2) 0.0229(10) Uani 1 1 d . . . . .
C49 C 0.2717(2) 0.6611(3) 0.4785(2) 0.0365(12) Uani 1 1 d . . . . .
H49A H 0.240350 0.704786 0.464323 0.055 Uiso 1 1 calc R U . . .
H49B H 0.243411 0.616774 0.457602 0.055 Uiso 1 1 calc R U . . .
H49C H 0.312760 0.665802 0.460537 0.055 Uiso 1 1 calc R U . . .
C50 C 0.2365(2) 0.6458(2) 0.5903(3) 0.0303(11) Uani 1 1 d . . . . .
H50A H 0.255501 0.639118 0.643177 0.045 Uiso 1 1 calc R U . . .
H50B H 0.207387 0.602477 0.567686 0.045 Uiso 1 1 calc R U . . .
H50C H 0.205763 0.690076 0.578460 0.045 Uiso 1 1 calc R U . . .
C51 C 0.3429(2) 0.5810(2) 0.5798(3) 0.0339(12) Uani 1 1 d . . . . .
H51A H 0.380955 0.580237 0.557432 0.051 Uiso 1 1 calc R U . . .
H51B H 0.309201 0.539708 0.561041 0.051 Uiso 1 1 calc R U . . .
H51C H 0.365319 0.576340 0.632676 0.051 Uiso 1 1 calc R U . . .
C52 C 0.4791(2) 0.8094(2) 0.8656(2) 0.0210(9) Uani 1 1 d . . . . .
C53 C 0.5318(2) 0.7567(2) 0.8664(2) 0.0218(9) Uani 1 1 d . . . . .
H53 H 0.579740 0.767978 0.867250 0.026 Uiso 1 1 calc R U . . .
C54 C 0.5040(2) 0.6833(2) 0.8659(2) 0.0215(9) Uani 1 1 d . . . . .
C55 C 0.4296(2) 0.6921(2) 0.8643(2) 0.0215(10) Uani 1 1 d . . . . .
C56 C 0.4161(2) 0.7695(2) 0.8637(2) 0.0241(10) Uani 1 1 d . . . . .
H56 H 0.371217 0.791202 0.862300 0.029 Uiso 1 1 calc R U . . .
C57 C 0.4918(2) 0.8924(2) 0.8750(2) 0.0272(11) Uani 1 1 d . . . . .
C58 C 0.5334(3) 0.9098(3) 0.9551(3) 0.0583(17) Uani 1 1 d . . . . .
H58A H 0.504076 0.894484 0.984742 0.087 Uiso 1 1 calc R U . . .
H58B H 0.542780 0.963057 0.960880 0.087 Uiso 1 1 calc R U . . .
H58C H 0.579807 0.882989 0.970854 0.087 Uiso 1 1 calc R U . . .
C59 C 0.5378(3) 0.9188(2) 0.8306(3) 0.0414(13) Uani 1 1 d . . . . .
H59A H 0.584207 0.891994 0.845781 0.062 Uiso 1 1 calc R U . . .
H59B H 0.547181 0.971911 0.838505 0.062 Uiso 1 1 calc R U . . .
H59C H 0.511597 0.909610 0.778943 0.062 Uiso 1 1 calc R U . . .
C60 C 0.4203(3) 0.9345(3) 0.8517(4) 0.0600(18) Uani 1 1 d . . . . .
H60A H 0.392395 0.922430 0.801009 0.090 Uiso 1 1 calc R U . . .
H60B H 0.430220 0.987696 0.856112 0.090 Uiso 1 1 calc R U . . .
H60C H 0.392139 0.920483 0.882806 0.090 Uiso 1 1 calc R U . . .
C61 C 0.5516(2) 0.6156(2) 0.8658(2) 0.0227(10) Uani 1 1 d . . . . .
C62 C 0.6304(2) 0.6390(2) 0.8757(3) 0.0397(13) Uani 1 1 d . . . . .
H62A H 0.630412 0.671247 0.835355 0.060 Uiso 1 1 calc R U . . .
H62B H 0.659884 0.594994 0.876229 0.060 Uiso 1 1 calc R U . . .
H62C H 0.650977 0.665735 0.921699 0.060 Uiso 1 1 calc R U . . .
C63 C 0.5240(3) 0.5753(3) 0.7921(3) 0.0485(15) Uani 1 1 d . . . . .
H63A H 0.475029 0.555589 0.784330 0.073 Uiso 1 1 calc R U . . .
H63B H 0.557157 0.534498 0.792178 0.073 Uiso 1 1 calc R U . . .
H63C H 0.522162 0.609965 0.753067 0.073 Uiso 1 1 calc R U . . .
C64 C 0.5556(3) 0.5615(3) 0.9266(3) 0.0537(16) Uani 1 1 d . . . . .
H64A H 0.578081 0.585848 0.973710 0.081 Uiso 1 1 calc R U . . .
H64B H 0.584993 0.518588 0.923228 0.081 Uiso 1 1 calc R U . . .
H64C H 0.506257 0.545234 0.922130 0.081 Uiso 1 1 calc R U . . .
C65 C 0.3696(2) 0.6369(2) 0.8656(2) 0.0251(9) Uani 1 1 d D U . . .
C66A C 0.2933(3) 0.6741(3) 0.8416(4) 0.0342(15) Uani 0.788(6) 1 d D U P B 1
H66A H 0.256232 0.637191 0.841026 0.051 Uiso 0.788(6) 1 calc R U P B 1
H66B H 0.282288 0.695031 0.792834 0.051 Uiso 0.788(6) 1 calc R U P B 1
H66C H 0.293131 0.713596 0.875907 0.051 Uiso 0.788(6) 1 calc R U P B 1
C67A C 0.3831(3) 0.6126(4) 0.9451(3) 0.0423(17) Uani 0.788(6) 1 d D U P B 1
H67A H 0.342613 0.581327 0.946928 0.063 Uiso 0.788(6) 1 calc R U P B 1
H67B H 0.386334 0.656410 0.975514 0.063 Uiso 0.788(6) 1 calc R U P B 1
H67C H 0.428789 0.584661 0.963153 0.063 Uiso 0.788(6) 1 calc R U P B 1
C68A C 0.3593(3) 0.5686(3) 0.8163(3) 0.0378(16) Uani 0.788(6) 1 d D U P B 1
H68A H 0.404142 0.539172 0.831434 0.057 Uiso 0.788(6) 1 calc R U P B 1
H68B H 0.348251 0.584514 0.765792 0.057 Uiso 0.788(6) 1 calc R U P B 1
H68C H 0.318866 0.538663 0.820309 0.057 Uiso 0.788(6) 1 calc R U P B 1
C66B C 0.3139(11) 0.6742(11) 0.8931(14) 0.030(4) Uani 0.212(6) 1 d D U P B 2
H66D H 0.277004 0.638057 0.894700 0.044 Uiso 0.212(6) 1 calc R U P B 2
H66E H 0.290353 0.714700 0.860249 0.044 Uiso 0.212(6) 1 calc R U P B 2
H66F H 0.338534 0.693858 0.941952 0.044 Uiso 0.212(6) 1 calc R U P B 2
C67B C 0.3934(11) 0.5649(9) 0.9086(12) 0.029(4) Uani 0.212(6) 1 d D U P B 2
H67D H 0.350213 0.537977 0.909978 0.044 Uiso 0.212(6) 1 calc R U P B 2
H67E H 0.424751 0.576558 0.958299 0.044 Uiso 0.212(6) 1 calc R U P B 2
H67F H 0.420431 0.534269 0.885023 0.044 Uiso 0.212(6) 1 calc R U P B 2
C68B C 0.3323(11) 0.6190(13) 0.7844(8) 0.033(4) Uani 0.212(6) 1 d D U P B 2
H68D H 0.367723 0.596193 0.765246 0.049 Uiso 0.212(6) 1 calc R U P B 2
H68E H 0.313705 0.664745 0.757657 0.049 Uiso 0.212(6) 1 calc R U P B 2
H68F H 0.291711 0.584784 0.778581 0.049 Uiso 0.212(6) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 Tm1 C1 30.24(12) . . ?
C2 Tm1 C3 30.81(11) . . ?
C2 Tm1 C19 163.70(13) . . ?
C2 Tm1 C20 133.28(12) . . ?
C2 Tm1 C21 116.11(12) . . ?
C3 Tm1 C1 51.17(12) . . ?
C3 Tm1 C20 128.51(12) . . ?
C3 Tm1 C21 130.46(13) . . ?
C4 Tm1 C1 51.26(12) . . ?
C4 Tm1 C2 50.78(12) . . ?
C4 Tm1 C3 31.29(12) . . ?
C4 Tm1 C5 30.94(11) . . ?
C4 Tm1 C18 146.39(13) . . ?
C4 Tm1 C19 137.79(12) . . ?
C4 Tm1 C20 145.24(12) . . ?
C4 Tm1 C21 161.48(13) . . ?
C5 Tm1 C1 30.30(12) . . ?
C5 Tm1 C2 49.64(13) . . ?
C5 Tm1 C3 50.83(13) . . ?
C5 Tm1 C18 129.42(12) . . ?
C5 Tm1 C19 146.23(13) . . ?
C5 Tm1 C20 174.70(12) . . ?
C5 Tm1 C21 154.86(12) . . ?
C18 Tm1 C1 131.58(12) . . ?
C18 Tm1 C2 153.14(12) . . ?
C18 Tm1 C3 175.98(12) . . ?
C18 Tm1 C19 31.56(11) . . ?
C18 Tm1 C20 50.77(12) . . ?
C18 Tm1 C21 51.49(12) . . ?
C19 Tm1 C1 162.95(12) . . ?
C19 Tm1 C3 145.44(12) . . ?
C19 Tm1 C20 30.52(12) . . ?
C19 Tm1 C21 51.30(12) . . ?
C20 Tm1 C1 154.72(13) . . ?
C20 Tm1 C21 30.39(11) . . ?
C21 Tm1 C1 126.03(12) . . ?
C22 Tm1 C1 116.58(12) . . ?
C22 Tm1 C2 125.09(12) . . ?
C22 Tm1 C3 152.68(13) . . ?
C22 Tm1 C4 164.62(12) . . ?
C22 Tm1 C5 133.73(12) . . ?
C22 Tm1 C18 30.96(11) . . ?
C22 Tm1 C19 51.11(12) . . ?
C22 Tm1 C20 49.88(12) . . ?
C22 Tm1 C21 30.65(11) . . ?
C2 C1 Tm1 73.5(2) . . ?
C2 C1 C5 105.8(3) . . ?
C2 C1 C6 128.1(4) . . ?
C5 C1 Tm1 73.2(2) . . ?
C5 C1 C6 125.8(4) . . ?
C6 C1 Tm1 123.4(3) . . ?
Tm1 C2 H2 116.1 . . ?
C1 C2 Tm1 76.3(2) . . ?
C1 C2 H2 124.6 . . ?
C1 C2 C3 110.9(4) . . ?
C3 C2 Tm1 74.8(2) . . ?
C3 C2 H2 124.6 . . ?
C2 C3 Tm1 74.4(2) . . ?
C2 C3 C4 106.2(3) . . ?
C2 C3 C10 120.4(4) . . ?
C4 C3 Tm1 73.7(2) . . ?
C4 C3 C10 133.4(4) . . ?
C10 C3 Tm1 116.1(3) . . ?
C3 C4 Tm1 75.0(2) . . ?
C3 C4 C14 132.9(4) . . ?
C5 C4 Tm1 74.7(2) . . ?
C5 C4 C3 106.6(4) . . ?
C5 C4 C14 120.1(4) . . ?
C14 C4 Tm1 120.7(3) . . ?
Tm1 C5 H5 116.2 . . ?
C1 C5 Tm1 76.5(2) . . ?
C1 C5 C4 110.6(4) . . ?
C1 C5 H5 124.7 . . ?
C4 C5 Tm1 74.3(2) . . ?
C4 C5 H5 124.7 . . ?
C1 C6 C8 108.2(4) . . ?
C7 C6 C1 111.5(4) . . ?
C7 C6 C8 107.0(4) . . ?
C7 C6 C9 111.6(4) . . ?
C9 C6 C1 110.1(4) . . ?
C9 C6 C8 108.4(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C3 110.3(3) . . ?
C11 C10 C12 105.3(4) . . ?
C12 C10 C3 113.2(4) . . ?
C13 C10 C3 111.2(3) . . ?
C13 C10 C11 106.7(4) . . ?
C13 C10 C12 109.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C4 110.3(3) . . ?
C15 C14 C17 106.4(4) . . ?
C16 C14 C4 114.1(4) . . ?
C16 C14 C15 106.3(3) . . ?
C16 C14 C17 109.7(3) . . ?
C17 C14 C4 109.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Tm1 74.4(2) . . ?
C19 C18 C23 133.6(4) . . ?
C22 C18 Tm1 73.9(2) . . ?
C22 C18 C19 106.2(3) . . ?
C22 C18 C23 120.1(3) . . ?
C23 C18 Tm1 114.1(2) . . ?
C18 C19 Tm1 74.1(2) . . ?
C18 C19 C27 131.8(4) . . ?
C20 C19 Tm1 75.1(2) . . ?
C20 C19 C18 106.5(3) . . ?
C20 C19 C27 120.8(3) . . ?
C27 C19 Tm1 124.4(3) . . ?
Tm1 C20 H20 117.4 . . ?
C19 C20 Tm1 74.4(2) . . ?
C19 C20 H20 124.5 . . ?
C19 C20 C21 111.1(3) . . ?
C21 C20 Tm1 75.5(2) . . ?
C21 C20 H20 124.5 . . ?
C20 C21 Tm1 74.1(2) . . ?
C20 C21 C22 105.6(4) . . ?
C20 C21 C31 128.1(4) . . ?
C22 C21 Tm1 72.9(2) . . ?
C22 C21 C31 125.9(4) . . ?
C31 C21 Tm1 123.4(3) . . ?
Tm1 C22 H22 115.6 . . ?
C18 C22 Tm1 75.1(2) . . ?
C18 C22 H22 124.7 . . ?
C21 C22 Tm1 76.4(2) . . ?
C21 C22 C18 110.6(3) . . ?
C21 C22 H22 124.7 . . ?
C18 C23 C26 110.6(3) . . ?
C24 C23 C18 110.5(3) . . ?
C24 C23 C26 106.8(3) . . ?
C25 C23 C18 113.2(3) . . ?
C25 C23 C24 110.1(4) . . ?
C25 C23 C26 105.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 109.5(3) . . ?
C28 C27 C19 115.4(3) . . ?
C28 C27 C29 105.7(4) . . ?
C28 C27 C30 110.6(4) . . ?
C30 C27 C19 109.2(3) . . ?
C30 C27 C29 106.0(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 C32A 109.5(4) . . ?
C21 C31 C34A 108.3(4) . . ?
C21 C31 C33B 108.7(10) . . ?
C21 C31 C34B 108.0(9) . . ?
C33A C31 C21 111.7(4) . . ?
C33A C31 C32A 110.5(6) . . ?
C33A C31 C34A 110.7(6) . . ?
C34A C31 C32A 105.9(4) . . ?
C32B C31 C21 113.8(11) . . ?
C32B C31 C33B 115.3(15) . . ?
C32B C31 C34B 107.6(15) . . ?
C33B C31 C34B 102.6(14) . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33B 109.5 . . ?
C31 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31 C34A H34A 109.5 . . ?
C31 C34A H34B 109.5 . . ?
C31 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C33B H33D 109.5 . . ?
C31 C33B H33E 109.5 . . ?
C31 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31 C34B H34D 109.5 . . ?
C31 C34B H34E 109.5 . . ?
C31 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C35 Tm2 C37 51.16(11) . . ?
C35 Tm2 C38 51.42(11) . . ?
C35 Tm2 C52 122.97(12) . . ?
C36 Tm2 C35 30.40(11) . . ?
C36 Tm2 C37 30.80(11) . . ?
C36 Tm2 C38 50.94(12) . . ?
C36 Tm2 C52 111.33(12) . . ?
C36 Tm2 C53 123.49(12) . . ?
C36 Tm2 C56 126.25(12) . . ?
C37 Tm2 C52 125.73(12) . . ?
C38 Tm2 C37 31.20(12) . . ?
C38 Tm2 C52 156.79(12) . . ?
C39 Tm2 C35 30.42(12) . . ?
C39 Tm2 C36 49.84(12) . . ?
C39 Tm2 C37 50.74(12) . . ?
C39 Tm2 C38 30.99(11) . . ?
C39 Tm2 C52 152.82(12) . . ?
C39 Tm2 C53 136.78(12) . . ?
C39 Tm2 C54 135.25(12) . . ?
C39 Tm2 C55 152.02(12) . . ?
C39 Tm2 C56 173.01(12) . . ?
C53 Tm2 C35 117.53(12) . . ?
C53 Tm2 C37 149.72(12) . . ?
C53 Tm2 C38 167.69(11) . . ?
C53 Tm2 C52 30.04(11) . . ?
C54 Tm2 C35 135.66(12) . . ?
C54 Tm2 C36 153.58(12) . . ?
C54 Tm2 C37 173.05(11) . . ?
C54 Tm2 C38 150.88(12) . . ?
C54 Tm2 C52 51.38(12) . . ?
C54 Tm2 C53 31.13(11) . . ?
C54 Tm2 C56 51.25(12) . . ?
C55 Tm2 C35 167.15(12) . . ?
C55 Tm2 C36 157.04(12) . . ?
C55 Tm2 C37 141.51(12) . . ?
C55 Tm2 C38 139.10(12) . . ?
C55 Tm2 C52 51.32(12) . . ?
C55 Tm2 C53 51.03(12) . . ?
C55 Tm2 C54 31.61(12) . . ?
C55 Tm2 C56 31.02(12) . . ?
C56 Tm2 C35 149.59(12) . . ?
C56 Tm2 C37 122.58(12) . . ?
C56 Tm2 C38 142.38(12) . . ?
C56 Tm2 C52 30.38(11) . . ?
C56 Tm2 C53 49.74(12) . . ?
C36 C35 Tm2 74.2(2) . . ?
C36 C35 C40 128.3(4) . . ?
C39 C35 Tm2 73.5(2) . . ?
C39 C35 C36 106.2(3) . . ?
C39 C35 C40 125.4(3) . . ?
C40 C35 Tm2 118.4(3) . . ?
Tm2 C36 H36 115.7 . . ?
C35 C36 Tm2 75.4(2) . . ?
C35 C36 H36 124.7 . . ?
C35 C36 C37 110.6(3) . . ?
C37 C36 Tm2 76.0(2) . . ?
C37 C36 H36 124.7 . . ?
C36 C37 Tm2 73.2(2) . . ?
C36 C37 C38 106.5(3) . . ?
C36 C37 C44 121.1(3) . . ?
C38 C37 Tm2 74.2(2) . . ?
C38 C37 C44 132.3(3) . . ?
C44 C37 Tm2 120.0(3) . . ?
C37 C38 Tm2 74.6(2) . . ?
C37 C38 C48 134.0(3) . . ?
C39 C38 Tm2 72.7(2) . . ?
C39 C38 C37 105.5(3) . . ?
C39 C38 C48 119.6(3) . . ?
C48 C38 Tm2 125.1(3) . . ?
Tm2 C39 H39 115.0 . . ?
C35 C39 Tm2 76.0(2) . . ?
C35 C39 C38 111.2(3) . . ?
C35 C39 H39 124.4 . . ?
C38 C39 Tm2 76.3(2) . . ?
C38 C39 H39 124.4 . . ?
C35 C40 C41 111.4(3) . . ?
C35 C40 C42 109.7(3) . . ?
C35 C40 C43 110.5(3) . . ?
C41 C40 C42 108.5(3) . . ?
C43 C40 C41 108.3(3) . . ?
C43 C40 C42 108.3(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 C45 110.5(3) . . ?
C46 C44 C37 112.2(3) . . ?
C46 C44 C45 105.4(4) . . ?
C47 C44 C37 111.6(3) . . ?
C47 C44 C45 106.1(4) . . ?
C47 C44 C46 110.7(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C38 109.1(3) . . ?
C49 C48 C50 110.0(3) . . ?
C49 C48 C51 106.8(4) . . ?
C50 C48 C38 115.6(3) . . ?
C50 C48 C51 105.1(3) . . ?
C51 C48 C38 109.9(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 Tm2 73.3(2) . . ?
C53 C52 C56 106.2(3) . . ?
C53 C52 C57 125.7(4) . . ?
C56 C52 Tm2 73.0(2) . . ?
C56 C52 C57 127.7(4) . . ?
C57 C52 Tm2 124.8(3) . . ?
Tm2 C53 H53 116.7 . . ?
C52 C53 Tm2 76.7(2) . . ?
C52 C53 H53 124.5 . . ?
C52 C53 C54 111.0(3) . . ?
C54 C53 Tm2 73.9(2) . . ?
C54 C53 H53 124.5 . . ?
C53 C54 Tm2 75.0(2) . . ?
C53 C54 C55 105.8(3) . . ?
C53 C54 C61 120.8(3) . . ?
C55 C54 Tm2 74.0(2) . . ?
C55 C54 C61 133.4(4) . . ?
C61 C54 Tm2 115.4(3) . . ?
C54 C55 Tm2 74.4(2) . . ?
C54 C55 C65 133.4(4) . . ?
C56 C55 Tm2 75.0(2) . . ?
C56 C55 C54 106.8(3) . . ?
C56 C55 C65 119.8(3) . . ?
C65 C55 Tm2 117.6(3) . . ?
Tm2 C56 H56 116.4 . . ?
C52 C56 Tm2 76.6(2) . . ?
C52 C56 C55 110.2(3) . . ?
C52 C56 H56 124.9 . . ?
C55 C56 Tm2 73.9(2) . . ?
C55 C56 H56 124.9 . . ?
C52 C57 C58 109.5(4) . . ?
C59 C57 C52 110.1(3) . . ?
C59 C57 C58 108.0(4) . . ?
C60 C57 C52 111.3(4) . . ?
C60 C57 C58 108.7(4) . . ?
C60 C57 C59 109.2(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C61 C62 110.9(3) . . ?
C54 C61 C63 111.0(4) . . ?
C62 C61 C63 105.5(4) . . ?
C64 C61 C54 112.5(3) . . ?
C64 C61 C62 107.0(4) . . ?
C64 C61 C63 109.5(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C55 C65 C66A 111.5(4) . . ?
C55 C65 C67A 109.0(4) . . ?
C67A C65 C66A 104.3(4) . . ?
C68A C65 C55 116.7(4) . . ?
C68A C65 C66A 104.5(4) . . ?
C68A C65 C67A 110.0(4) . . ?
C66B C65 C55 110.6(8) . . ?
C66B C65 C67B 107.6(12) . . ?
C66B C65 C68B 108.2(13) . . ?
C67B C65 C55 117.8(8) . . ?
C67B C65 C68B 109.7(12) . . ?
C68B C65 C55 102.5(8) . . ?
C65 C66A H66A 109.5 . . ?
C65 C66A H66B 109.5 . . ?
C65 C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C65 C67A H67A 109.5 . . ?
C65 C67A H67B 109.5 . . ?
C65 C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65 C68A H68A 109.5 . . ?
C65 C68A H68B 109.5 . . ?
C65 C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C65 C66B H66D 109.5 . . ?
C65 C66B H66E 109.5 . . ?
C65 C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C65 C67B H67D 109.5 . . ?
C65 C67B H67E 109.5 . . ?
C65 C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C65 C68B H68D 109.5 . . ?
C65 C68B H68E 109.5 . . ?
C65 C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 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 C1 2.712(4) . ?
Tm1 C2 2.676(4) . ?
Tm1 C3 2.681(4) . ?
Tm1 C4 2.664(4) . ?
Tm1 C5 2.670(4) . ?
Tm1 C18 2.673(4) . ?
Tm1 C19 2.677(4) . ?
Tm1 C20 2.686(4) . ?
Tm1 C21 2.703(4) . ?
Tm1 C22 2.658(4) . ?
C1 C2 1.406(5) . ?
C1 C5 1.407(5) . ?
C1 C6 1.535(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(5) . ?
C3 C4 1.442(6) . ?
C3 C10 1.542(6) . ?
C4 C5 1.423(5) . ?
C4 C14 1.548(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.511(6) . ?
C6 C8 1.538(6) . ?
C6 C9 1.511(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.536(6) . ?
C10 C12 1.540(6) . ?
C10 C13 1.535(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.539(6) . ?
C14 C16 1.535(5) . ?
C14 C17 1.545(6) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.455(5) . ?
C18 C22 1.423(5) . ?
C18 C23 1.537(6) . ?
C19 C20 1.412(6) . ?
C19 C27 1.544(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.413(5) . ?
C21 C22 1.418(5) . ?
C21 C31 1.518(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.536(6) . ?
C23 C25 1.528(5) . ?
C23 C26 1.541(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.527(6) . ?
C27 C29 1.553(6) . ?
C27 C30 1.535(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32A 1.552(6) . ?
C31 C33A 1.505(7) . ?
C31 C34A 1.529(7) . ?
C31 C32B 1.489(13) . ?
C31 C33B 1.560(14) . ?
C31 C34B 1.562(13) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
Tm2 C35 2.684(4) . ?
Tm2 C36 2.668(4) . ?
Tm2 C37 2.705(4) . ?
Tm2 C38 2.699(4) . ?
Tm2 C39 2.652(4) . ?
Tm2 C52 2.717(4) . ?
Tm2 C53 2.675(4) . ?
Tm2 C54 2.661(4) . ?
Tm2 C55 2.656(4) . ?
Tm2 C56 2.671(4) . ?
C35 C36 1.403(5) . ?
C35 C39 1.400(5) . ?
C35 C40 1.519(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.427(5) . ?
C37 C38 1.453(5) . ?
C37 C44 1.541(5) . ?
C38 C39 1.430(5) . ?
C38 C48 1.543(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.531(5) . ?
C40 C42 1.537(5) . ?
C40 C43 1.526(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.546(6) . ?
C44 C46 1.536(6) . ?
C44 C47 1.533(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.530(6) . ?
C48 C50 1.542(5) . ?
C48 C51 1.543(6) . ?
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 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.398(5) . ?
C52 C56 1.413(5) . ?
C52 C57 1.524(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.432(5) . ?
C54 C55 1.448(5) . ?
C54 C61 1.536(5) . ?
C55 C56 1.425(5) . ?
C55 C65 1.544(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.532(6) . ?
C57 C59 1.518(6) . ?
C57 C60 1.515(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.538(6) . ?
C61 C63 1.539(6) . ?
C61 C64 1.522(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66A 1.553(6) . ?
C65 C67A 1.550(6) . ?
C65 C68A 1.536(6) . ?
C65 C66B 1.520(13) . ?
C65 C67B 1.534(13) . ?
C65 C68B 1.539(13) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 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 C1 C2 C3 -67.5(3) . . . . ?
Tm1 C1 C5 C4 67.3(3) . . . . ?
Tm1 C1 C6 C7 -89.7(4) . . . . ?
Tm1 C1 C6 C8 152.9(3) . . . . ?
Tm1 C1 C6 C9 34.6(5) . . . . ?
Tm1 C2 C3 C4 -67.4(3) . . . . ?
Tm1 C2 C3 C10 111.5(4) . . . . ?
Tm1 C3 C4 C5 -68.6(3) . . . . ?
Tm1 C3 C4 C14 118.2(4) . . . . ?
Tm1 C3 C10 C11 99.9(4) . . . . ?
Tm1 C3 C10 C12 -142.5(3) . . . . ?
Tm1 C3 C10 C13 -18.3(5) . . . . ?
Tm1 C4 C5 C1 -68.7(3) . . . . ?
Tm1 C4 C14 C15 -68.4(4) . . . . ?
Tm1 C4 C14 C16 51.1(4) . . . . ?
Tm1 C4 C14 C17 174.7(3) . . . . ?
Tm1 C18 C19 C20 -68.7(3) . . . . ?
Tm1 C18 C19 C27 122.2(4) . . . . ?
Tm1 C18 C22 C21 68.9(3) . . . . ?
Tm1 C18 C23 C24 -21.0(4) . . . . ?
Tm1 C18 C23 C25 -145.0(3) . . . . ?
Tm1 C18 C23 C26 97.1(3) . . . . ?
Tm1 C19 C20 C21 -67.2(3) . . . . ?
Tm1 C19 C27 C28 49.4(5) . . . . ?
Tm1 C19 C27 C29 -69.7(4) . . . . ?
Tm1 C19 C27 C30 174.7(3) . . . . ?
Tm1 C20 C21 C22 -66.7(3) . . . . ?
Tm1 C20 C21 C31 120.3(4) . . . . ?
Tm1 C21 C22 C18 -68.1(3) . . . . ?
Tm1 C21 C31 C32A -43.2(5) . . . . ?
Tm1 C21 C31 C33A 79.5(6) . . . . ?
Tm1 C21 C31 C34A -158.2(4) . . . . ?
Tm1 C21 C31 C32B -96.8(14) . . . . ?
Tm1 C21 C31 C33B 33.2(12) . . . . ?
Tm1 C21 C31 C34B 143.8(11) . . . . ?
C1 C2 C3 Tm1 68.5(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C10 -180.0(4) . . . . ?
C2 C1 C5 Tm1 -66.7(3) . . . . ?
C2 C1 C5 C4 0.5(5) . . . . ?
C2 C1 C6 C7 5.0(7) . . . . ?
C2 C1 C6 C8 -112.3(5) . . . . ?
C2 C1 C6 C9 129.4(5) . . . . ?
C2 C3 C4 Tm1 67.9(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 C3 C4 C14 -173.9(4) . . . . ?
C2 C3 C10 C11 13.2(5) . . . . ?
C2 C3 C10 C12 130.9(4) . . . . ?
C2 C3 C10 C13 -104.9(4) . . . . ?
C3 C4 C5 Tm1 68.8(3) . . . . ?
C3 C4 C5 C1 0.1(5) . . . . ?
C3 C4 C14 C15 -166.5(4) . . . . ?
C3 C4 C14 C16 -47.0(6) . . . . ?
C3 C4 C14 C17 76.6(6) . . . . ?
C4 C3 C10 C11 -168.2(4) . . . . ?
C4 C3 C10 C12 -50.5(6) . . . . ?
C4 C3 C10 C13 73.7(6) . . . . ?
C5 C1 C2 Tm1 66.5(3) . . . . ?
C5 C1 C2 C3 -1.0(5) . . . . ?
C5 C1 C6 C7 177.5(4) . . . . ?
C5 C1 C6 C8 60.2(6) . . . . ?
C5 C1 C6 C9 -58.1(6) . . . . ?
C5 C4 C14 C15 21.1(5) . . . . ?
C5 C4 C14 C16 140.6(4) . . . . ?
C5 C4 C14 C17 -95.8(5) . . . . ?
C6 C1 C2 Tm1 -119.8(4) . . . . ?
C6 C1 C2 C3 172.7(4) . . . . ?
C6 C1 C5 Tm1 119.4(4) . . . . ?
C6 C1 C5 C4 -173.4(4) . . . . ?
C10 C3 C4 Tm1 -110.8(5) . . . . ?
C10 C3 C4 C5 -179.5(4) . . . . ?
C10 C3 C4 C14 7.4(8) . . . . ?
C14 C4 C5 Tm1 -117.0(3) . . . . ?
C14 C4 C5 C1 174.3(4) . . . . ?
C18 C19 C20 Tm1 68.0(3) . . . . ?
C18 C19 C20 C21 0.7(5) . . . . ?
C18 C19 C27 C28 -50.2(6) . . . . ?
C18 C19 C27 C29 -169.2(4) . . . . ?
C18 C19 C27 C30 75.1(5) . . . . ?
C19 C18 C22 Tm1 -67.9(3) . . . . ?
C19 C18 C22 C21 1.0(5) . . . . ?
C19 C18 C23 C24 70.1(5) . . . . ?
C19 C18 C23 C25 -53.9(6) . . . . ?
C19 C18 C23 C26 -171.8(4) . . . . ?
C19 C20 C21 Tm1 66.5(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C19 C20 C21 C31 -173.2(4) . . . . ?
C20 C19 C27 C28 142.0(4) . . . . ?
C20 C19 C27 C29 23.0(5) . . . . ?
C20 C19 C27 C30 -92.6(5) . . . . ?
C20 C21 C22 Tm1 67.5(3) . . . . ?
C20 C21 C22 C18 -0.6(5) . . . . ?
C20 C21 C31 C32A -139.0(5) . . . . ?
C20 C21 C31 C33A -16.2(8) . . . . ?
C20 C21 C31 C34A 106.0(5) . . . . ?
C20 C21 C31 C32B 167.4(14) . . . . ?
C20 C21 C31 C33B -62.6(12) . . . . ?
C20 C21 C31 C34B 48.0(12) . . . . ?
C22 C18 C19 Tm1 67.6(3) . . . . ?
C22 C18 C19 C20 -1.0(4) . . . . ?
C22 C18 C19 C27 -170.1(4) . . . . ?
C22 C18 C23 C24 -105.8(4) . . . . ?
C22 C18 C23 C25 130.2(4) . . . . ?
C22 C18 C23 C26 12.3(5) . . . . ?
C22 C21 C31 C32A 49.3(6) . . . . ?
C22 C21 C31 C33A 172.0(6) . . . . ?
C22 C21 C31 C34A -65.8(6) . . . . ?
C22 C21 C31 C32B -4.4(15) . . . . ?
C22 C21 C31 C33B 125.7(12) . . . . ?
C22 C21 C31 C34B -123.8(12) . . . . ?
C23 C18 C19 Tm1 -108.6(4) . . . . ?
C23 C18 C19 C20 -177.3(4) . . . . ?
C23 C18 C19 C27 13.6(7) . . . . ?
C23 C18 C22 Tm1 108.9(3) . . . . ?
C23 C18 C22 C21 177.9(3) . . . . ?
C27 C19 C20 Tm1 -121.5(4) . . . . ?
C27 C19 C20 C21 171.3(4) . . . . ?
C31 C21 C22 Tm1 -119.2(4) . . . . ?
C31 C21 C22 C18 172.7(4) . . . . ?
Tm2 C35 C36 C37 -68.6(3) . . . . ?
Tm2 C35 C39 C38 69.0(3) . . . . ?
Tm2 C35 C40 C41 -101.6(3) . . . . ?
Tm2 C35 C40 C42 138.2(3) . . . . ?
Tm2 C35 C40 C43 18.9(4) . . . . ?
Tm2 C36 C37 C38 -67.2(3) . . . . ?
Tm2 C36 C37 C44 115.3(4) . . . . ?
Tm2 C37 C38 C39 -66.6(3) . . . . ?
Tm2 C37 C38 C48 124.3(5) . . . . ?
Tm2 C37 C44 C45 93.2(4) . . . . ?
Tm2 C37 C44 C46 -149.5(3) . . . . ?
Tm2 C37 C44 C47 -24.6(4) . . . . ?
Tm2 C38 C39 C35 -68.9(3) . . . . ?
Tm2 C38 C48 C49 -175.6(3) . . . . ?
Tm2 C38 C48 C50 59.9(4) . . . . ?
Tm2 C38 C48 C51 -58.7(4) . . . . ?
Tm2 C52 C53 C54 -66.6(3) . . . . ?
Tm2 C52 C56 C55 67.0(3) . . . . ?
Tm2 C52 C57 C58 -168.8(3) . . . . ?
Tm2 C52 C57 C59 -50.2(5) . . . . ?
Tm2 C52 C57 C60 71.1(5) . . . . ?
Tm2 C53 C54 C55 -68.2(3) . . . . ?
Tm2 C53 C54 C61 110.9(4) . . . . ?
Tm2 C54 C55 C56 -68.6(3) . . . . ?
Tm2 C54 C55 C65 113.5(5) . . . . ?
Tm2 C54 C61 C62 94.0(4) . . . . ?
Tm2 C54 C61 C63 -23.0(4) . . . . ?
Tm2 C54 C61 C64 -146.2(3) . . . . ?
Tm2 C55 C56 C52 -68.7(3) . . . . ?
Tm2 C55 C65 C66A -69.9(4) . . . . ?
Tm2 C55 C65 C67A 175.5(3) . . . . ?
Tm2 C55 C65 C68A 50.1(5) . . . . ?
Tm2 C55 C65 C66B -108.5(11) . . . . ?
Tm2 C55 C65 C67B 127.2(10) . . . . ?
Tm2 C55 C65 C68B 6.7(10) . . . . ?
C35 C36 C37 Tm2 68.3(3) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C35 C36 C37 C44 -176.4(4) . . . . ?
C36 C35 C39 Tm2 -67.6(3) . . . . ?
C36 C35 C39 C38 1.5(5) . . . . ?
C36 C35 C40 C41 -9.7(6) . . . . ?
C36 C35 C40 C42 -129.9(4) . . . . ?
C36 C35 C40 C43 110.8(5) . . . . ?
C36 C37 C38 Tm2 66.6(3) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C36 C37 C38 C48 -169.1(4) . . . . ?
C36 C37 C44 C45 5.6(6) . . . . ?
C36 C37 C44 C46 122.9(4) . . . . ?
C36 C37 C44 C47 -112.2(4) . . . . ?
C37 C38 C39 Tm2 68.0(3) . . . . ?
C37 C38 C39 C35 -0.9(5) . . . . ?
C37 C38 C48 C49 81.2(5) . . . . ?
C37 C38 C48 C50 -43.3(6) . . . . ?
C37 C38 C48 C51 -162.0(4) . . . . ?
C38 C37 C44 C45 -171.0(4) . . . . ?
C38 C37 C44 C46 -53.8(6) . . . . ?
C38 C37 C44 C47 71.1(6) . . . . ?
C39 C35 C36 Tm2 67.1(3) . . . . ?
C39 C35 C36 C37 -1.5(5) . . . . ?
C39 C35 C40 C41 169.0(4) . . . . ?
C39 C35 C40 C42 48.8(5) . . . . ?
C39 C35 C40 C43 -70.5(5) . . . . ?
C39 C38 C48 C49 -86.6(5) . . . . ?
C39 C38 C48 C50 148.9(4) . . . . ?
C39 C38 C48 C51 30.2(5) . . . . ?
C40 C35 C36 Tm2 -114.0(4) . . . . ?
C40 C35 C36 C37 177.4(4) . . . . ?
C40 C35 C39 Tm2 113.5(4) . . . . ?
C40 C35 C39 C38 -177.4(4) . . . . ?
C44 C37 C38 Tm2 -116.4(4) . . . . ?
C44 C37 C38 C39 176.9(4) . . . . ?
C44 C37 C38 C48 7.9(8) . . . . ?
C48 C38 C39 Tm2 -121.0(3) . . . . ?
C48 C38 C39 C35 170.1(4) . . . . ?
C52 C53 C54 Tm2 68.4(3) . . . . ?
C52 C53 C54 C55 0.2(5) . . . . ?
C52 C53 C54 C61 179.3(4) . . . . ?
C53 C52 C56 Tm2 -66.3(3) . . . . ?
C53 C52 C56 C55 0.7(5) . . . . ?
C53 C52 C57 C58 -74.8(5) . . . . ?
C53 C52 C57 C59 43.8(6) . . . . ?
C53 C52 C57 C60 165.0(4) . . . . ?
C53 C54 C55 Tm2 68.9(3) . . . . ?
C53 C54 C55 C56 0.2(4) . . . . ?
C53 C54 C55 C65 -177.7(4) . . . . ?
C53 C54 C61 C62 6.9(6) . . . . ?
C53 C54 C61 C63 -110.1(4) . . . . ?
C53 C54 C61 C64 126.8(4) . . . . ?
C54 C55 C56 Tm2 68.2(3) . . . . ?
C54 C55 C56 C52 -0.6(5) . . . . ?
C54 C55 C65 C66A -164.3(5) . . . . ?
C54 C55 C65 C67A 81.2(6) . . . . ?
C54 C55 C65 C68A -44.2(7) . . . . ?
C54 C55 C65 C66B 157.2(11) . . . . ?
C54 C55 C65 C67B 32.8(12) . . . . ?
C54 C55 C65 C68B -87.7(10) . . . . ?
C55 C54 C61 C62 -174.3(4) . . . . ?
C55 C54 C61 C63 68.7(6) . . . . ?
C55 C54 C61 C64 -54.5(6) . . . . ?
C56 C52 C53 Tm2 66.1(3) . . . . ?
C56 C52 C53 C54 -0.6(5) . . . . ?
C56 C52 C57 C58 96.3(5) . . . . ?
C56 C52 C57 C59 -145.1(4) . . . . ?
C56 C52 C57 C60 -23.9(6) . . . . ?
C56 C55 C65 C66A 18.1(6) . . . . ?
C56 C55 C65 C67A -96.5(5) . . . . ?
C56 C55 C65 C68A 138.1(5) . . . . ?
C56 C55 C65 C66B -20.5(12) . . . . ?
C56 C55 C65 C67B -144.9(11) . . . . ?
C56 C55 C65 C68B 94.6(10) . . . . ?
C57 C52 C53 Tm2 -121.2(4) . . . . ?
C57 C52 C53 C54 172.1(4) . . . . ?
C57 C52 C56 Tm2 121.2(4) . . . . ?
C57 C52 C56 C55 -171.8(4) . . . . ?
C61 C54 C55 Tm2 -110.0(5) . . . . ?
C61 C54 C55 C56 -178.7(4) . . . . ?
C61 C54 C55 C65 3.4(8) . . . . ?
C65 C55 C56 Tm2 -113.6(4) . . . . ?
C65 C55 C56 C52 177.7(4) . . . . ?
