#------------------------------------------------------------------------------
#$Date: 2022-05-10 01:13:09 +0300 (Tue, 10 May 2022) $
#$Revision: 275283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566942.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_1566942
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         'C72 H116 O5 Tm2, 0.05[C5H12], 0.4[C5H12]'
_chemical_formula_sum            'C74.25 H121.4 O5 Tm2'
_chemical_formula_weight         1431.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                98.599(4)
_cell_angle_beta                 99.006(4)
_cell_angle_gamma                106.877(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5960(13)
_cell_length_b                   17.174(2)
_cell_length_c                   21.404(3)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.312
_cell_measurement_theta_min      2.187
_cell_volume                     3602.1(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.989
_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  0.0875
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74423
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.653
_diffrn_reflns_theta_min         0.984
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1019 before and 0.0801 after correction. 
The Ratio of minimum to maximum transmission is 0.8026. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1490
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.554
_refine_diff_density_min         -2.909
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         16616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0609
_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)+(0.0707P)²+31.5989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12338
_reflns_number_total             16616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01798a4.cif
_cod_data_source_block           5
_cod_original_formula_sum        'C74.25 H121.40 O5 Tm2'
_cod_database_code               1566942
_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   0.754
_shelx_estimated_absorpt_t_min   0.435
_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:
 C5(H5), C7(H7), C22(H22), C25(H25), C39(H39), C42(H42), C56(H56), C58(H58)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 35 electrons were 
found in a volume of 324Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.05[C5H12], 0.4[C5H12] per Asymmetric Unit 
which account for 38 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.17408(3) 0.28382(2) 0.70803(2) 0.01654(9) Uani 1 1 d . . . . .
Tm2 Tm 0.59990(3) 0.74398(2) 0.78108(2) 0.01642(9) Uani 1 1 d . . . . .
O1 O 0.1163(5) 0.4019(3) 0.7267(2) 0.0196(10) Uani 1 1 d . . . . .
O2 O 0.3334(5) 0.4182(3) 0.7359(2) 0.0211(11) Uani 1 1 d . . . . .
O3 O 0.3695(5) 0.6816(3) 0.7614(2) 0.0209(11) Uani 1 1 d . . . . .
O4 O 0.4986(5) 0.6017(3) 0.7670(2) 0.0196(10) Uani 1 1 d . . . . .
O5 O 0.0468(6) 0.5714(4) 0.7475(4) 0.055(2) Uani 1 1 d . . . . .
C1 C 0.2393(7) 0.4492(4) 0.7373(3) 0.0181(14) Uani 1 1 d . . . . .
C2 C 0.2606(7) 0.5386(4) 0.7493(4) 0.0205(15) Uani 1 1 d . . . . .
C3 C 0.3826(7) 0.6100(4) 0.7594(3) 0.0175(14) Uani 1 1 d . . . . .
C4 C 0.1454(8) 0.5568(5) 0.7477(4) 0.0307(18) Uani 1 1 d . . . . .
C5 C 0.0826(7) 0.1685(5) 0.7724(4) 0.0235(16) Uani 1 1 d . . . . .
H5 H 0.027376 0.116519 0.745933 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0359(7) 0.2324(4) 0.7954(3) 0.0193(14) Uani 1 1 d . . . . .
C7 C 0.1514(7) 0.2996(4) 0.8294(3) 0.0191(14) Uani 1 1 d . . . . .
H7 H 0.149551 0.352639 0.848769 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2705(7) 0.2768(4) 0.8307(3) 0.0195(14) Uani 1 1 d . . . . .
C9 C 0.2266(7) 0.1920(4) 0.7943(4) 0.0204(15) Uani 1 1 d . . . . .
C10 C 0.2923(7) 0.1210(5) 0.7926(4) 0.0264(17) Uani 1 1 d . . . . .
C11 C 0.2610(9) 0.0802(5) 0.8499(5) 0.036(2) Uani 1 1 d . . . . .
H11A H 0.306085 0.120534 0.890424 0.053 Uiso 1 1 calc R U . . .
H11B H 0.293667 0.032213 0.848584 0.053 Uiso 1 1 calc R U . . .
H11C H 0.163338 0.061673 0.847155 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2273(9) 0.0553(5) 0.7296(4) 0.0332(19) Uani 1 1 d . . . . .
H12A H 0.129769 0.033088 0.726593 0.050 Uiso 1 1 calc R U . . .
H12B H 0.266235 0.010086 0.729637 0.050 Uiso 1 1 calc R U . . .
H12C H 0.244487 0.081003 0.692558 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4448(8) 0.1472(5) 0.7958(5) 0.0329(19) Uani 1 1 d . . . . .
H13A H 0.465995 0.177385 0.761423 0.049 Uiso 1 1 calc R U . . .
H13B H 0.473304 0.097651 0.790250 0.049 Uiso 1 1 calc R U . . .
H13C H 0.492464 0.183334 0.837944 0.049 Uiso 1 1 calc R U . . .
C14 C -0.1100(7) 0.2291(5) 0.7957(4) 0.0234(16) Uani 1 1 d . . . . .
C15 C -0.2078(8) 0.1432(5) 0.7599(4) 0.0284(17) Uani 1 1 d . . . . .
H15A H -0.196362 0.132543 0.715231 0.043 Uiso 1 1 calc R U . . .
H15B H -0.300776 0.141993 0.760060 0.043 Uiso 1 1 calc R U . . .
H15C H -0.188527 0.100350 0.781694 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1239(8) 0.2404(5) 0.8666(4) 0.0263(16) Uani 1 1 d . . . . .
H16A H -0.088782 0.201632 0.887431 0.039 Uiso 1 1 calc R U . . .
H16B H -0.219187 0.229231 0.868454 0.039 Uiso 1 1 calc R U . . .
H16C H -0.072464 0.297604 0.889270 0.039 Uiso 1 1 calc R U . . .
C17 C -0.1482(9) 0.2958(6) 0.7656(4) 0.035(2) Uani 1 1 d . . . . .
H17A H -0.237501 0.295965 0.772386 0.053 Uiso 1 1 calc R U . . .
H17B H -0.150318 0.284396 0.719123 0.053 Uiso 1 1 calc R U . . .
H17C H -0.081492 0.350273 0.785805 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4032(7) 0.3350(5) 0.8753(4) 0.0249(16) Uani 1 1 d . . . . .
C19 C 0.4405(9) 0.2957(6) 0.9326(4) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.360549 0.274339 0.950489 0.054 Uiso 1 1 calc R U . . .
H19B H 0.511185 0.337800 0.966139 0.054 Uiso 1 1 calc R U . . .
H19C H 0.473440 0.249897 0.917838 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3880(8) 0.4182(5) 0.9049(4) 0.0304(18) Uani 1 1 d . . . . .
H20A H 0.364526 0.446195 0.870336 0.046 Uiso 1 1 calc R U . . .
H20B H 0.473236 0.453484 0.933756 0.046 Uiso 1 1 calc R U . . .
H20C H 0.316396 0.407797 0.929595 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5229(7) 0.3572(5) 0.8411(4) 0.0291(18) Uani 1 1 d . . . . .
H21A H 0.534183 0.305948 0.819311 0.044 Uiso 1 1 calc R U . . .
H21B H 0.605500 0.389575 0.873068 0.044 Uiso 1 1 calc R U . . .
H21C H 0.505029 0.390029 0.809073 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1528(7) 0.1787(5) 0.6014(4) 0.0223(15) Uani 1 1 d . . . . .
H22 H 0.158474 0.126187 0.607764 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0296(7) 0.1980(4) 0.5889(3) 0.0198(14) Uani 1 1 d . . . . .
C24 C 0.0671(7) 0.2842(5) 0.5847(3) 0.0195(14) Uani 1 1 d . . . . .
C25 C 0.2115(7) 0.3137(4) 0.5948(3) 0.0188(14) Uani 1 1 d . . . . .
H25 H 0.264589 0.369181 0.595877 0.023 Uiso 1 1 calc R U . . .
C26 C 0.2631(7) 0.2474(5) 0.6028(4) 0.0220(15) Uani 1 1 d . . . . .
C27 C -0.1021(7) 0.1236(5) 0.5649(4) 0.0237(16) Uani 1 1 d . . . . .
C28 C -0.2343(8) 0.1418(5) 0.5712(4) 0.0292(18) Uani 1 1 d . . . . .
H28A H -0.230840 0.163381 0.616694 0.044 Uiso 1 1 calc R U . . .
H28B H -0.310761 0.090431 0.555199 0.044 Uiso 1 1 calc R U . . .
H28C H -0.245224 0.183206 0.545691 0.044 Uiso 1 1 calc R U . . .
C29 C -0.0998(8) 0.0522(5) 0.5998(4) 0.0283(17) Uani 1 1 d . . . . .
H29A H -0.026401 0.031436 0.590568 0.042 Uiso 1 1 calc R U . . .
H29B H -0.186084 0.007160 0.584747 0.042 Uiso 1 1 calc R U . . .
H29C H -0.085561 0.072394 0.646520 0.042 Uiso 1 1 calc R U . . .
C30 C -0.1110(9) 0.0902(5) 0.4921(4) 0.035(2) Uani 1 1 d . . . . .
H30A H -0.115614 0.133674 0.467749 0.053 Uiso 1 1 calc R U . . .
H30B H -0.192094 0.041585 0.475464 0.053 Uiso 1 1 calc R U . . .
H30C H -0.030946 0.074235 0.487140 0.053 Uiso 1 1 calc R U . . .
C31 C -0.0138(8) 0.3414(5) 0.5619(4) 0.0231(16) Uani 1 1 d . . . . .
C32 C -0.1196(8) 0.3528(5) 0.6013(4) 0.0285(17) Uani 1 1 d . . . . .
H32A H -0.183717 0.298281 0.600513 0.043 Uiso 1 1 calc R U . . .
H32B H -0.168135 0.387161 0.582296 0.043 Uiso 1 1 calc R U . . .
H32C H -0.074251 0.380125 0.646063 0.043 Uiso 1 1 calc R U . . .
C33 C 0.0814(8) 0.4294(5) 0.5656(4) 0.0276(17) Uani 1 1 d . . . . .
H33A H 0.134186 0.452483 0.609892 0.041 Uiso 1 1 calc R U . . .
H33B H 0.028204 0.464981 0.553413 0.041 Uiso 1 1 calc R U . . .
H33C H 0.142520 0.426945 0.535988 0.041 Uiso 1 1 calc R U . . .
C34 C -0.0848(9) 0.3070(6) 0.4901(4) 0.0321(19) Uani 1 1 d . . . . .
H34A H -0.018839 0.298302 0.464771 0.048 Uiso 1 1 calc R U . . .
H34B H -0.124903 0.346831 0.474027 0.048 Uiso 1 1 calc R U . . .
H34C H -0.155846 0.253967 0.485976 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4107(7) 0.2519(5) 0.6052(4) 0.0252(16) Uani 1 1 d . . . . .
C36 C 0.5028(9) 0.3084(6) 0.6682(4) 0.039(2) Uani 1 1 d . . . . .
H36A H 0.493561 0.363956 0.672056 0.059 Uiso 1 1 calc R U . . .
H36B H 0.596772 0.312326 0.667725 0.059 Uiso 1 1 calc R U . . .
H36C H 0.476838 0.284934 0.705125 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4581(8) 0.2876(6) 0.5483(4) 0.0336(19) Uani 1 1 d . . . . .
H37A H 0.396921 0.254385 0.507781 0.050 Uiso 1 1 calc R U . . .
H37B H 0.549609 0.285978 0.547711 0.050 Uiso 1 1 calc R U . . .
H37C H 0.458155 0.345239 0.553175 0.050 Uiso 1 1 calc R U . . .
C38 C 0.4244(9) 0.1651(6) 0.5995(5) 0.043(2) Uani 1 1 d . . . . .
H38A H 0.398944 0.142089 0.636624 0.064 Uiso 1 1 calc R U . . .
H38B H 0.518091 0.168622 0.598629 0.064 Uiso 1 1 calc R U . . .
H38C H 0.364952 0.128861 0.559491 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5823(8) 0.7295(4) 0.8998(3) 0.0191(14) Uani 1 1 d . . . . .
H39 H 0.516457 0.679844 0.902741 0.023 Uiso 1 1 calc R U . . .
C40 C 0.5590(8) 0.8073(4) 0.8971(3) 0.0205(15) Uani 1 1 d . . . . .
C41 C 0.6831(8) 0.8648(4) 0.8913(3) 0.0202(15) Uani 1 1 d . . . . .
C42 C 0.7764(8) 0.8194(5) 0.8895(3) 0.0228(15) Uani 1 1 d . . . . .
H42 H 0.866126 0.841263 0.883850 0.027 Uiso 1 1 calc R U . . .
C43 C 0.7173(7) 0.7379(5) 0.8973(3) 0.0200(15) Uani 1 1 d . . . . .
C44 C 0.4236(8) 0.8177(5) 0.9083(4) 0.0229(15) Uani 1 1 d . . . . .
C45 C 0.3235(8) 0.7340(5) 0.9118(4) 0.0302(18) Uani 1 1 d . . . . .
H45A H 0.307261 0.693936 0.871318 0.045 Uiso 1 1 calc R U . . .
H45B H 0.238124 0.741882 0.918344 0.045 Uiso 1 1 calc R U . . .
H45C H 0.361288 0.713011 0.947939 0.045 Uiso 1 1 calc R U . . .
C46 C 0.4451(9) 0.8751(5) 0.9742(4) 0.0322(19) Uani 1 1 d . . . . .
H46A H 0.488192 0.853098 1.008259 0.048 Uiso 1 1 calc R U . . .
H46B H 0.357784 0.877579 0.982333 0.048 Uiso 1 1 calc R U . . .
H46C H 0.503134 0.930996 0.973954 0.048 Uiso 1 1 calc R U . . .
C47 C 0.3517(9) 0.8495(5) 0.8541(4) 0.0325(19) Uani 1 1 d . . . . .
H47A H 0.417144 0.896107 0.843159 0.049 Uiso 1 1 calc R U . . .
H47B H 0.280326 0.868120 0.868903 0.049 Uiso 1 1 calc R U . . .
H47C H 0.312070 0.804500 0.815787 0.049 Uiso 1 1 calc R U . . .
C48 C 0.7424(8) 0.9608(5) 0.9073(4) 0.0245(16) Uani 1 1 d . . . . .
C49 C 0.7983(9) 0.9873(5) 0.9814(4) 0.035(2) Uani 1 1 d . . . . .
H49A H 0.723840 0.971577 1.003924 0.052 Uiso 1 1 calc R U . . .
H49B H 0.842146 1.047722 0.993243 0.052 Uiso 1 1 calc R U . . .
H49C H 0.864054 0.959477 0.993967 0.052 Uiso 1 1 calc R U . . .
C50 C 0.6453(9) 1.0092(5) 0.8880(4) 0.0295(18) Uani 1 1 d . . . . .
H50A H 0.611987 0.994648 0.841040 0.044 Uiso 1 1 calc R U . . .
H50B H 0.693369 1.069107 0.901309 0.044 Uiso 1 1 calc R U . . .
H50C H 0.568967 0.994714 0.909458 0.044 Uiso 1 1 calc R U . . .
C51 C 0.8611(9) 0.9909(5) 0.8749(4) 0.0336(19) Uani 1 1 d . . . . .
H51A H 0.931739 0.967585 0.889920 0.050 Uiso 1 1 calc R U . . .
H51B H 0.897137 1.051709 0.886179 0.050 Uiso 1 1 calc R U . . .
H51C H 0.830465 0.972566 0.827925 0.050 Uiso 1 1 calc R U . . .
C52 C 0.7898(8) 0.6744(5) 0.9086(4) 0.0251(16) Uani 1 1 d . . . . .
C53 C 0.6895(9) 0.5900(5) 0.9092(5) 0.036(2) Uani 1 1 d . . . . .
H53A H 0.641817 0.596237 0.944400 0.054 Uiso 1 1 calc R U . . .
H53B H 0.738367 0.550370 0.915820 0.054 Uiso 1 1 calc R U . . .
H53C H 0.624229 0.569271 0.867851 0.054 Uiso 1 1 calc R U . . .
C54 C 0.8907(9) 0.7084(6) 0.9742(4) 0.037(2) Uani 1 1 d . . . . .
H54A H 0.952818 0.763146 0.974103 0.056 Uiso 1 1 calc R U . . .
H54B H 0.941945 0.670150 0.981356 0.056 Uiso 1 1 calc R U . . .
H54C H 0.841310 0.713368 1.008902 0.056 Uiso 1 1 calc R U . . .
C55 C 0.8694(10) 0.6644(6) 0.8558(5) 0.040(2) Uani 1 1 d . . . . .
H55A H 0.807952 0.647033 0.813349 0.060 Uiso 1 1 calc R U . . .
H55B H 0.912753 0.622101 0.862321 0.060 Uiso 1 1 calc R U . . .
H55C H 0.938581 0.717505 0.857991 0.060 Uiso 1 1 calc R U . . .
C56 C 0.5343(7) 0.7202(4) 0.6545(3) 0.0186(14) Uani 1 1 d . . . . .
H56 H 0.445331 0.683863 0.635911 0.022 Uiso 1 1 calc R U . . .
C57 C 0.5684(7) 0.8065(4) 0.6763(3) 0.0197(14) Uani 1 1 d . . . . .
C58 C 0.7072(7) 0.8361(4) 0.7035(3) 0.0180(14) Uani 1 1 d . . . . .
H58 H 0.757116 0.892057 0.724006 0.022 Uiso 1 1 calc R U . . .
C59 C 0.7632(7) 0.7679(4) 0.6954(3) 0.0186(14) Uani 1 1 d . . . . .
C60 C 0.6515(7) 0.6945(5) 0.6639(4) 0.0208(15) Uani 1 1 d . . . . .
C61 C 0.4805(7) 0.8591(5) 0.6587(3) 0.0210(15) Uani 1 1 d . . . . .
C62 C 0.3345(9) 0.8198(7) 0.6659(5) 0.043(2) Uani 1 1 d . . . . .
H62A H 0.280174 0.854326 0.652659 0.064 Uiso 1 1 calc R U . . .
H62B H 0.334010 0.816019 0.711056 0.064 Uiso 1 1 calc R U . . .
H62C H 0.296368 0.763951 0.638381 0.064 Uiso 1 1 calc R U . . .
C63 C 0.5356(11) 0.9471(6) 0.6982(5) 0.053(3) Uani 1 1 d . . . . .
H63A H 0.533943 0.946121 0.743757 0.079 Uiso 1 1 calc R U . . .
H63B H 0.479900 0.979682 0.682512 0.079 Uiso 1 1 calc R U . . .
H63C H 0.628651 0.972477 0.694001 0.079 Uiso 1 1 calc R U . . .
C64 C 0.4766(10) 0.8634(6) 0.5874(4) 0.039(2) Uani 1 1 d . . . . .
H64A H 0.568548 0.887670 0.581358 0.058 Uiso 1 1 calc R U . . .
H64B H 0.422018 0.898017 0.574714 0.058 Uiso 1 1 calc R U . . .
H64C H 0.436630 0.807212 0.560631 0.058 Uiso 1 1 calc R U . . .
C65 C 0.9171(7) 0.7927(5) 0.7018(4) 0.0227(16) Uani 1 1 d . . . . .
C66 C 0.9923(7) 0.8622(5) 0.7614(4) 0.0287(17) Uani 1 1 d . . . . .
H66A H 0.959022 0.909607 0.759597 0.043 Uiso 1 1 calc R U . . .
H66B H 1.089190 0.879858 0.761929 0.043 Uiso 1 1 calc R U . . .
H66C H 0.976673 0.841471 0.800688 0.043 Uiso 1 1 calc R U . . .
C67 C 0.9487(8) 0.8278(5) 0.6415(4) 0.0304(18) Uani 1 1 d . . . . .
H67A H 1.046593 0.846989 0.644811 0.046 Uiso 1 1 calc R U . . .
H67B H 0.914098 0.874606 0.639051 0.046 Uiso 1 1 calc R U . . .
H67C H 0.905623 0.784236 0.602577 0.046 Uiso 1 1 calc R U . . .
C68 C 0.9828(8) 0.7254(5) 0.7092(4) 0.0287(18) Uani 1 1 d . . . . .
H68A H 0.967617 0.705537 0.748847 0.043 Uiso 1 1 calc R U . . .
H68B H 1.079929 0.748530 0.711574 0.043 Uiso 1 1 calc R U . . .
H68C H 0.942884 0.678944 0.671886 0.043 Uiso 1 1 calc R U . . .
C69 C 0.6424(8) 0.6049(5) 0.6329(4) 0.0264(17) Uani 1 1 d . . . . .
C70 C 0.4943(9) 0.5512(5) 0.6041(4) 0.0343(19) Uani 1 1 d . . . . .
H70A H 0.441389 0.551794 0.637765 0.051 Uiso 1 1 calc R U . . .
H70B H 0.490051 0.493995 0.587479 0.051 Uiso 1 1 calc R U . . .
H70C H 0.457217 0.573871 0.568765 0.051 Uiso 1 1 calc R U . . .
C71 C 0.6994(8) 0.5580(5) 0.6793(4) 0.0296(18) Uani 1 1 d . . . . .
H71A H 0.790846 0.592212 0.702257 0.044 Uiso 1 1 calc R U . . .
H71B H 0.702068 0.505761 0.654759 0.044 Uiso 1 1 calc R U . . .
H71C H 0.641690 0.545974 0.710545 0.044 Uiso 1 1 calc R U . . .
C72 C 0.7147(10) 0.6089(6) 0.5752(4) 0.035(2) Uani 1 1 d . . . . .
H72A H 0.676200 0.638067 0.545279 0.053 Uiso 1 1 calc R U . . .
H72B H 0.702236 0.552315 0.552612 0.053 Uiso 1 1 calc R U . . .
H72C H 0.811218 0.638784 0.591267 0.053 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 56.89(17) . . ?
O1 Tm1 C1 28.68(19) . . ?
O1 Tm1 C5 117.5(2) . . ?
O1 Tm1 C6 87.0(2) . . ?
O1 Tm1 C7 76.7(2) . . ?
O1 Tm1 C8 99.7(2) . . ?
O1 Tm1 C9 127.4(2) . . ?
O1 Tm1 C22 132.3(2) . . ?
O1 Tm1 C23 106.1(2) . . ?
O1 Tm1 C24 81.3(2) . . ?
O1 Tm1 C25 88.7(2) . . ?
O1 Tm1 C26 119.6(2) . . ?
O2 Tm1 C1 28.22(19) . . ?
O2 Tm1 C5 134.6(2) . . ?
O2 Tm1 C6 117.8(2) . . ?
O2 Tm1 C7 88.1(2) . . ?
O2 Tm1 C8 83.65(19) . . ?
O2 Tm1 C9 110.6(2) . . ?
O2 Tm1 C22 122.2(2) . . ?
O2 Tm1 C23 128.0(2) . . ?
O2 Tm1 C24 99.1(2) . . ?
O2 Tm1 C25 77.9(2) . . ?
O2 Tm1 C26 91.6(2) . . ?
C1 Tm1 C8 92.3(2) . . ?
C1 Tm1 C9 123.5(2) . . ?
C1 Tm1 C23 120.1(2) . . ?
C1 Tm1 C24 89.8(2) . . ?
C5 Tm1 C1 132.0(2) . . ?
C5 Tm1 C6 30.5(2) . . ?
C5 Tm1 C7 50.6(2) . . ?
C5 Tm1 C8 51.6(2) . . ?
C5 Tm1 C9 31.4(2) . . ?
C5 Tm1 C22 94.9(2) . . ?
C5 Tm1 C23 97.4(2) . . ?
C5 Tm1 C24 125.7(2) . . ?
C5 Tm1 C26 120.4(2) . . ?
C6 Tm1 C1 104.2(2) . . ?
C6 Tm1 C8 51.8(2) . . ?
C6 Tm1 C9 51.5(2) . . ?
C6 Tm1 C23 108.7(2) . . ?
C6 Tm1 C24 125.8(2) . . ?
C7 Tm1 C1 81.9(2) . . ?
C7 Tm1 C6 31.2(2) . . ?
C7 Tm1 C8 30.9(2) . . ?
C7 Tm1 C9 50.9(2) . . ?
C7 Tm1 C23 139.7(2) . . ?
C7 Tm1 C24 148.0(2) . . ?
C7 Tm1 C26 159.9(2) . . ?
C8 Tm1 C23 146.9(2) . . ?
C8 Tm1 C24 177.2(2) . . ?
C9 Tm1 C8 31.2(2) . . ?
C9 Tm1 C23 116.2(2) . . ?
C9 Tm1 C24 146.7(2) . . ?
C22 Tm1 C1 132.7(2) . . ?
C22 Tm1 C6 119.5(2) . . ?
C22 Tm1 C7 145.4(2) . . ?
C22 Tm1 C8 128.0(2) . . ?
C22 Tm1 C9 98.8(2) . . ?
C22 Tm1 C23 31.1(2) . . ?
C22 Tm1 C24 51.0(2) . . ?
C22 Tm1 C26 30.7(2) . . ?
C24 Tm1 C23 30.8(2) . . ?
C25 Tm1 C1 81.9(2) . . ?
C25 Tm1 C5 145.3(2) . . ?
C25 Tm1 C6 157.0(2) . . ?
C25 Tm1 C7 163.8(2) . . ?
C25 Tm1 C8 151.1(2) . . ?
C25 Tm1 C9 142.3(2) . . ?
C25 Tm1 C22 50.9(2) . . ?
C25 Tm1 C23 51.2(2) . . ?
C25 Tm1 C24 31.2(2) . . ?
C25 Tm1 C26 31.3(2) . . ?
C26 Tm1 C1 106.7(2) . . ?
C26 Tm1 C6 148.9(2) . . ?
C26 Tm1 C8 129.1(2) . . ?
C26 Tm1 C9 111.0(2) . . ?
C26 Tm1 C23 51.5(2) . . ?
C26 Tm1 C24 51.8(2) . . ?
O3 Tm2 O4 57.00(17) . . ?
O3 Tm2 C3 28.58(19) . . ?
O3 Tm2 C39 82.7(2) . . ?
O3 Tm2 C40 82.0(2) . . ?
O3 Tm2 C41 110.0(2) . . ?
O3 Tm2 C42 130.9(2) . . ?
O3 Tm2 C43 111.6(2) . . ?
O3 Tm2 C56 78.3(2) . . ?
O3 Tm2 C57 89.1(2) . . ?
O3 Tm2 C58 120.0(2) . . ?
O3 Tm2 C59 128.90(19) . . ?
O3 Tm2 C60 100.9(2) . . ?
O4 Tm2 C3 28.42(19) . . ?
O4 Tm2 C39 78.9(2) . . ?
O4 Tm2 C40 104.3(2) . . ?
O4 Tm2 C41 129.9(2) . . ?
O4 Tm2 C42 116.9(2) . . ?
O4 Tm2 C43 86.2(2) . . ?
O4 Tm2 C56 85.8(2) . . ?
O4 Tm2 C57 115.7(2) . . ?
O4 Tm2 C58 131.7(2) . . ?
O4 Tm2 C59 106.98(19) . . ?
O4 Tm2 C60 80.7(2) . . ?
C3 Tm2 C40 93.4(2) . . ?
C3 Tm2 C41 123.8(2) . . ?
C3 Tm2 C59 121.7(2) . . ?
C3 Tm2 C60 91.0(2) . . ?
C39 Tm2 C3 79.3(2) . . ?
C39 Tm2 C40 31.2(2) . . ?
C39 Tm2 C41 51.0(2) . . ?
C39 Tm2 C42 50.8(2) . . ?
C39 Tm2 C43 31.1(2) . . ?
C39 Tm2 C56 160.1(2) . . ?
C39 Tm2 C57 155.3(2) . . ?
C39 Tm2 C58 147.9(2) . . ?
C39 Tm2 C59 146.3(2) . . ?
C39 Tm2 C60 152.9(2) . . ?
C40 Tm2 C41 30.5(2) . . ?
C40 Tm2 C60 175.0(2) . . ?
C42 Tm2 C3 128.9(2) . . ?
C42 Tm2 C40 50.7(2) . . ?
C42 Tm2 C41 30.8(2) . . ?
C42 Tm2 C43 31.0(2) . . ?
C42 Tm2 C56 149.1(2) . . ?
C42 Tm2 C57 125.8(2) . . ?
C42 Tm2 C59 100.1(2) . . ?
C42 Tm2 C60 127.3(2) . . ?
C43 Tm2 C3 99.7(2) . . ?
C43 Tm2 C40 51.5(2) . . ?
C43 Tm2 C41 51.4(2) . . ?
C43 Tm2 C57 156.3(2) . . ?
C43 Tm2 C59 115.3(2) . . ?
C43 Tm2 C60 130.0(2) . . ?
C56 Tm2 C3 81.2(2) . . ?
C56 Tm2 C40 147.8(2) . . ?
C56 Tm2 C41 142.7(2) . . ?
C56 Tm2 C43 160.7(2) . . ?
C56 Tm2 C57 30.9(2) . . ?
C56 Tm2 C59 51.0(2) . . ?
C56 Tm2 C60 31.0(2) . . ?
C57 Tm2 C3 104.0(2) . . ?
C57 Tm2 C40 124.7(2) . . ?
C57 Tm2 C41 111.8(2) . . ?
C57 Tm2 C59 51.8(2) . . ?
C57 Tm2 C60 51.7(2) . . ?
C58 Tm2 C3 131.7(2) . . ?
C58 Tm2 C40 123.6(2) . . ?
C58 Tm2 C41 97.7(2) . . ?
C58 Tm2 C42 99.4(2) . . ?
C58 Tm2 C43 126.9(2) . . ?
C58 Tm2 C56 50.8(2) . . ?
C58 Tm2 C57 30.9(2) . . ?
C58 Tm2 C59 31.7(2) . . ?
C58 Tm2 C60 51.4(2) . . ?
C59 Tm2 C40 144.9(2) . . ?
C59 Tm2 C41 114.4(2) . . ?
C59 Tm2 C60 30.8(2) . . ?
C60 Tm2 C41 145.1(2) . . ?
C1 O1 Tm1 92.7(4) . . ?
C1 O2 Tm1 90.0(4) . . ?
C3 O3 Tm2 91.4(4) . . ?
C3 O4 Tm2 91.0(4) . . ?
O1 C1 Tm1 58.6(3) . . ?
O1 C1 C2 116.0(6) . . ?
O2 C1 Tm1 61.8(4) . . ?
O2 C1 O1 120.3(6) . . ?
O2 C1 C2 123.6(6) . . ?
C2 C1 Tm1 173.9(5) . . ?
C1 C2 C3 131.7(6) . . ?
C4 C2 C1 113.0(7) . . ?
C4 C2 C3 115.3(6) . . ?
O3 C3 Tm2 60.0(3) . . ?
O3 C3 C2 118.1(6) . . ?
O4 C3 Tm2 60.6(3) . . ?
O4 C3 O3 120.5(6) . . ?
O4 C3 C2 121.4(6) . . ?
C2 C3 Tm2 177.5(5) . . ?
O5 C4 C2 178.5(10) . . ?
Tm1 C5 H5 114.3 . . ?
C6 C5 Tm1 75.8(4) . . ?
C6 C5 H5 124.8 . . ?
C6 C5 C9 110.5(7) . . ?
C9 C5 Tm1 77.1(4) . . ?
C9 C5 H5 124.8 . . ?
C5 C6 Tm1 73.7(4) . . ?
C5 C6 C7 106.3(6) . . ?
C5 C6 C14 128.2(6) . . ?
C7 C6 Tm1 73.6(4) . . ?
C7 C6 C14 124.6(6) . . ?
C14 C6 Tm1 125.8(5) . . ?
Tm1 C7 H7 114.7 . . ?
C6 C7 Tm1 75.3(4) . . ?
C6 C7 H7 124.6 . . ?
C6 C7 C8 110.9(6) . . ?
C8 C7 Tm1 77.3(4) . . ?
C8 C7 H7 124.6 . . ?
C7 C8 Tm1 71.8(4) . . ?
C7 C8 C9 105.7(6) . . ?
C7 C8 C18 119.1(6) . . ?
C9 C8 Tm1 74.3(4) . . ?
C9 C8 C18 134.3(7) . . ?
C18 C8 Tm1 126.5(5) . . ?
C5 C9 Tm1 71.6(4) . . ?
C5 C9 C8 106.5(6) . . ?
C5 C9 C10 117.9(6) . . ?
C8 C9 Tm1 74.5(4) . . ?
C8 C9 C10 132.7(7) . . ?
C10 C9 Tm1 133.1(5) . . ?
C11 C10 C9 106.7(6) . . ?
C11 C10 C12 108.6(7) . . ?
C12 C10 C9 109.8(6) . . ?
C13 C10 C9 116.5(7) . . ?
C13 C10 C11 109.2(7) . . ?
C13 C10 C12 105.8(7) . . ?
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 . . ?
C6 C14 C15 110.2(6) . . ?
C6 C14 C16 107.1(6) . . ?
C15 C14 C16 107.7(6) . . ?
C17 C14 C6 112.8(6) . . ?
C17 C14 C15 109.3(7) . . ?
C17 C14 C16 109.7(6) . . ?
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 . . ?
C8 C18 C19 109.7(6) . . ?
C8 C18 C21 114.1(6) . . ?
C19 C18 C21 109.5(6) . . ?
C20 C18 C8 111.1(6) . . ?
C20 C18 C19 106.0(7) . . ?
C20 C18 C21 106.1(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Tm1 C22 H22 114.4 . . ?
C23 C22 Tm1 77.8(4) . . ?
C23 C22 H22 124.6 . . ?
C26 C22 Tm1 75.0(4) . . ?
C26 C22 H22 124.6 . . ?
C26 C22 C23 110.8(6) . . ?
C22 C23 Tm1 71.1(4) . . ?
C22 C23 C24 106.4(6) . . ?
C22 C23 C27 116.8(6) . . ?
C24 C23 Tm1 74.4(4) . . ?
C24 C23 C27 133.9(7) . . ?
C27 C23 Tm1 133.5(5) . . ?
C23 C24 Tm1 74.9(4) . . ?
C23 C24 C31 133.8(7) . . ?
C25 C24 Tm1 71.0(4) . . ?
C25 C24 C23 106.6(6) . . ?
C25 C24 C31 118.7(6) . . ?
C31 C24 Tm1 126.9(5) . . ?
Tm1 C25 H25 114.1 . . ?
C24 C25 Tm1 77.8(4) . . ?
C24 C25 H25 125.2 . . ?
C26 C25 Tm1 74.9(4) . . ?
C26 C25 C24 109.6(6) . . ?
C26 C25 H25 125.2 . . ?
C22 C26 Tm1 74.3(4) . . ?
C22 C26 C25 106.5(6) . . ?
C22 C26 C35 128.5(7) . . ?
C25 C26 Tm1 73.7(4) . . ?
C25 C26 C35 124.7(7) . . ?
C35 C26 Tm1 122.1(5) . . ?
C23 C27 C30 107.2(6) . . ?
C28 C27 C23 116.4(6) . . ?
C28 C27 C30 107.9(6) . . ?
C29 C27 C23 111.6(6) . . ?
C29 C27 C28 106.3(6) . . ?
C29 C27 C30 107.0(6) . . ?
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 . . ?
C32 C31 C24 115.2(6) . . ?
C32 C31 C34 108.8(6) . . ?
C33 C31 C24 110.9(6) . . ?
C33 C31 C32 105.8(6) . . ?
C33 C31 C34 106.3(6) . . ?
C34 C31 C24 109.4(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C35 C36 111.0(6) . . ?
C37 C35 C26 109.5(6) . . ?
C37 C35 C36 108.3(7) . . ?
C38 C35 C26 110.5(7) . . ?
C38 C35 C36 109.5(7) . . ?
C38 C35 C37 108.0(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Tm2 C39 H39 114.0 . . ?
C40 C39 Tm2 77.9(4) . . ?
C40 C39 H39 125.2 . . ?
C43 C39 Tm2 75.0(4) . . ?
C43 C39 H39 125.2 . . ?
C43 C39 C40 109.6(6) . . ?
C39 C40 Tm2 70.9(4) . . ?
C39 C40 C44 119.7(6) . . ?
C41 C40 Tm2 75.7(4) . . ?
C41 C40 C39 107.1(6) . . ?
C41 C40 C44 132.8(6) . . ?
C44 C40 Tm2 124.2(5) . . ?
C40 C41 Tm2 73.8(4) . . ?
C40 C41 C48 133.5(7) . . ?
C42 C41 Tm2 70.4(4) . . ?
C42 C41 C40 106.1(6) . . ?
C42 C41 C48 117.2(7) . . ?
C48 C41 Tm2 135.5(5) . . ?
Tm2 C42 H42 113.8 . . ?
C41 C42 Tm2 78.7(4) . . ?
C41 C42 H42 124.7 . . ?
C43 C42 Tm2 74.8(4) . . ?
C43 C42 C41 110.7(7) . . ?
C43 C42 H42 124.7 . . ?
C39 C43 Tm2 74.0(4) . . ?
C39 C43 C52 126.7(7) . . ?
C42 C43 Tm2 74.3(4) . . ?
C42 C43 C39 106.4(6) . . ?
C42 C43 C52 126.5(7) . . ?
C52 C43 Tm2 122.3(5) . . ?
C45 C44 C40 110.8(6) . . ?
C45 C44 C47 106.0(7) . . ?
C46 C44 C40 110.1(6) . . ?
C46 C44 C45 105.4(6) . . ?
C46 C44 C47 110.4(6) . . ?
C47 C44 C40 113.8(6) . . ?
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 . . ?
C41 C48 C49 106.9(6) . . ?
C50 C48 C41 116.8(7) . . ?
C50 C48 C49 108.6(6) . . ?
C51 C48 C41 111.2(6) . . ?
C51 C48 C49 107.1(7) . . ?
C51 C48 C50 105.7(7) . . ?
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 . . ?
C43 C52 C53 111.2(6) . . ?
C43 C52 C54 108.1(6) . . ?
C53 C52 C54 109.7(7) . . ?
C55 C52 C43 109.8(7) . . ?
C55 C52 C53 109.8(7) . . ?
C55 C52 C54 108.2(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Tm2 C56 H56 114.3 . . ?
C57 C56 Tm2 75.1(4) . . ?
C57 C56 H56 124.6 . . ?
C57 C56 C60 110.8(6) . . ?
C60 C56 Tm2 77.9(4) . . ?
C60 C56 H56 124.6 . . ?
C56 C57 Tm2 74.0(4) . . ?
C56 C57 C61 125.6(6) . . ?
C58 C57 Tm2 73.8(4) . . ?
C58 C57 C56 106.7(6) . . ?
C58 C57 C61 126.1(6) . . ?
C61 C57 Tm2 128.9(5) . . ?
Tm2 C58 H58 114.3 . . ?
C57 C58 Tm2 75.3(4) . . ?
C57 C58 H58 125.2 . . ?
C57 C58 C59 109.7(6) . . ?
C59 C58 Tm2 77.3(4) . . ?
C59 C58 H58 125.2 . . ?
C58 C59 Tm2 71.0(4) . . ?
C58 C59 C65 116.3(6) . . ?
C60 C59 Tm2 74.9(4) . . ?
C60 C59 C58 106.2(6) . . ?
C60 C59 C65 134.3(6) . . ?
C65 C59 Tm2 133.7(5) . . ?
C56 C60 Tm2 71.1(4) . . ?
C56 C60 C59 106.4(6) . . ?
C56 C60 C69 119.8(6) . . ?
C59 C60 Tm2 74.3(4) . . ?
C59 C60 C69 133.1(7) . . ?
C69 C60 Tm2 126.4(5) . . ?
C57 C61 C62 111.8(6) . . ?
C57 C61 C64 107.4(6) . . ?
C63 C61 C57 112.7(6) . . ?
C63 C61 C62 109.0(8) . . ?
C63 C61 C64 108.0(8) . . ?
C64 C61 C62 107.7(7) . . ?
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 . . ?
C59 C65 C67 106.9(6) . . ?
C66 C65 C59 111.6(6) . . ?
C66 C65 C67 107.2(7) . . ?
C68 C65 C59 117.5(6) . . ?
C68 C65 C66 103.9(6) . . ?
C68 C65 C67 109.4(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C60 C69 C72 108.6(6) . . ?
C70 C69 C60 110.7(6) . . ?
C70 C69 C72 106.0(7) . . ?
C71 C69 C60 114.9(6) . . ?
C71 C69 C70 106.2(7) . . ?
C71 C69 C72 110.1(7) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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 2.282(5) . ?
Tm1 O2 2.354(5) . ?
Tm1 C1 2.671(7) . ?
Tm1 C5 2.623(8) . ?
Tm1 C6 2.650(7) . ?
Tm1 C7 2.628(7) . ?
Tm1 C8 2.698(7) . ?
Tm1 C9 2.695(7) . ?
Tm1 C22 2.625(7) . ?
Tm1 C23 2.713(7) . ?
Tm1 C24 2.707(7) . ?
Tm1 C25 2.618(7) . ?
Tm1 C26 2.634(7) . ?
Tm2 O3 2.305(5) . ?
Tm2 O4 2.318(5) . ?
Tm2 C3 2.661(7) . ?
Tm2 C39 2.619(7) . ?
Tm2 C40 2.709(7) . ?
Tm2 C41 2.733(7) . ?
Tm2 C42 2.626(7) . ?
Tm2 C43 2.632(7) . ?
Tm2 C56 2.628(7) . ?
Tm2 C57 2.642(7) . ?
Tm2 C58 2.624(7) . ?
Tm2 C59 2.708(7) . ?
Tm2 C60 2.716(7) . ?
O1 C1 1.283(8) . ?
O2 C1 1.263(8) . ?
O3 C3 1.273(8) . ?
O4 C3 1.267(8) . ?
O5 C4 1.142(10) . ?
C1 C2 1.460(9) . ?
C2 C3 1.461(10) . ?
C2 C4 1.343(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(10) . ?
C5 C9 1.439(10) . ?
C6 C7 1.417(10) . ?
C6 C14 1.532(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.422(10) . ?
C8 C9 1.450(10) . ?
C8 C18 1.538(10) . ?
C9 C10 1.568(10) . ?
C10 C11 1.534(11) . ?
C10 C12 1.538(12) . ?
C10 C13 1.533(10) . ?
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 1.537(11) . ?
C14 C16 1.537(10) . ?
C14 C17 1.518(11) . ?
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 1.539(11) . ?
C18 C20 1.538(11) . ?
C18 C21 1.544(11) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.433(10) . ?
C22 C26 1.391(10) . ?
C23 C24 1.437(10) . ?
C23 C27 1.545(10) . ?
C24 C25 1.435(10) . ?
C24 C31 1.563(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.419(10) . ?
C26 C35 1.536(10) . ?
C27 C28 1.542(10) . ?
C27 C29 1.534(11) . ?
C27 C30 1.556(11) . ?
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 C32 1.543(10) . ?
C31 C33 1.537(11) . ?
C31 C34 1.544(11) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.537(12) . ?
C35 C37 1.531(11) . ?
C35 C38 1.528(11) . ?
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 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.435(10) . ?
C39 C43 1.406(10) . ?
C40 C41 1.433(10) . ?
C40 C44 1.547(10) . ?
C41 C42 1.428(10) . ?
C41 C48 1.547(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.403(10) . ?
C43 C52 1.532(10) . ?
C44 C45 1.539(11) . ?
C44 C46 1.538(10) . ?
C44 C47 1.541(11) . ?
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 1.552(11) . ?
C48 C50 1.546(11) . ?
C48 C51 1.526(11) . ?
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 1.532(11) . ?
C52 C54 1.542(11) . ?
C52 C55 1.531(11) . ?
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 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.405(10) . ?
C56 C60 1.431(10) . ?
C57 C58 1.403(10) . ?
C57 C61 1.520(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.458(10) . ?
C59 C60 1.440(10) . ?
C59 C65 1.539(10) . ?
C60 C69 1.550(10) . ?
C61 C62 1.540(11) . ?
C61 C63 1.513(12) . ?
C61 C64 1.533(11) . ?
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 C66 1.537(11) . ?
C65 C67 1.545(11) . ?
C65 C68 1.527(10) . ?
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 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.543(11) . ?
C69 C71 1.527(11) . ?
C69 C72 1.551(11) . ?
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 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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 -2.0(7) . . . . ?
Tm1 O1 C1 C2 176.7(5) . . . . ?
Tm1 O2 C1 O1 1.9(7) . . . . ?
Tm1 O2 C1 C2 -176.6(6) . . . . ?
Tm1 C5 C6 C7 -66.9(5) . . . . ?
Tm1 C5 C6 C14 123.1(8) . . . . ?
Tm1 C5 C9 C8 66.9(5) . . . . ?
Tm1 C5 C9 C10 -129.7(6) . . . . ?
Tm1 C6 C7 C8 -69.9(5) . . . . ?
Tm1 C6 C14 C15 92.1(7) . . . . ?
Tm1 C6 C14 C16 -151.1(5) . . . . ?
Tm1 C6 C14 C17 -30.4(9) . . . . ?
Tm1 C7 C8 C9 -67.1(5) . . . . ?
Tm1 C7 C8 C18 122.3(6) . . . . ?
Tm1 C8 C9 C5 -64.9(5) . . . . ?
Tm1 C8 C9 C10 135.3(8) . . . . ?
Tm1 C8 C18 C19 -163.8(5) . . . . ?
Tm1 C8 C18 C20 79.4(8) . . . . ?
Tm1 C8 C18 C21 -40.5(9) . . . . ?
Tm1 C9 C10 C11 -166.3(6) . . . . ?
Tm1 C9 C10 C12 -48.7(9) . . . . ?
Tm1 C9 C10 C13 71.5(9) . . . . ?
Tm1 C22 C23 C24 66.6(5) . . . . ?
Tm1 C22 C23 C27 -130.0(6) . . . . ?
Tm1 C22 C26 C25 -67.2(5) . . . . ?
Tm1 C22 C26 C35 118.9(8) . . . . ?
Tm1 C23 C24 C25 64.3(5) . . . . ?
Tm1 C23 C24 C31 -127.0(8) . . . . ?
Tm1 C23 C27 C28 73.3(9) . . . . ?
Tm1 C23 C27 C29 -49.0(9) . . . . ?
Tm1 C23 C27 C30 -165.8(5) . . . . ?
Tm1 C24 C25 C26 68.9(5) . . . . ?
Tm1 C24 C31 C32 -43.5(9) . . . . ?
Tm1 C24 C31 C33 76.7(7) . . . . ?
Tm1 C24 C31 C34 -166.3(5) . . . . ?
Tm1 C25 C26 C22 67.7(5) . . . . ?
Tm1 C25 C26 C35 -118.1(7) . . . . ?
Tm1 C26 C35 C36 -21.1(9) . . . . ?
Tm1 C26 C35 C37 -140.6(6) . . . . ?
Tm1 C26 C35 C38 100.5(7) . . . . ?
Tm2 O3 C3 O4 -0.7(7) . . . . ?
Tm2 O3 C3 C2 178.3(6) . . . . ?
Tm2 O4 C3 O3 0.7(7) . . . . ?
Tm2 O4 C3 C2 -178.3(6) . . . . ?
Tm2 C39 C40 C41 -67.7(5) . . . . ?
Tm2 C39 C40 C44 119.1(6) . . . . ?
Tm2 C39 C43 C42 67.8(5) . . . . ?
Tm2 C39 C43 C52 -118.6(7) . . . . ?
Tm2 C40 C41 C42 -63.5(5) . . . . ?
Tm2 C40 C41 C48 138.4(8) . . . . ?
Tm2 C40 C44 C45 78.3(7) . . . . ?
Tm2 C40 C44 C46 -165.5(5) . . . . ?
Tm2 C40 C44 C47 -40.9(8) . . . . ?
Tm2 C41 C42 C43 -68.8(5) . . . . ?
Tm2 C41 C48 C49 -166.5(6) . . . . ?
Tm2 C41 C48 C50 71.6(9) . . . . ?
Tm2 C41 C48 C51 -49.9(10) . . . . ?
Tm2 C42 C43 C39 -67.5(5) . . . . ?
Tm2 C42 C43 C52 118.8(7) . . . . ?
Tm2 C43 C52 C53 -81.4(7) . . . . ?
Tm2 C43 C52 C54 158.1(5) . . . . ?
Tm2 C43 C52 C55 40.3(9) . . . . ?
Tm2 C56 C57 C58 67.1(5) . . . . ?
Tm2 C56 C57 C61 -126.8(7) . . . . ?
Tm2 C56 C60 C59 -66.5(5) . . . . ?
Tm2 C56 C60 C69 121.8(6) . . . . ?
Tm2 C57 C58 C59 70.4(5) . . . . ?
Tm2 C57 C61 C62 -50.5(9) . . . . ?
Tm2 C57 C61 C63 72.7(9) . . . . ?
Tm2 C57 C61 C64 -168.5(6) . . . . ?
Tm2 C58 C59 C60 67.2(5) . . . . ?
Tm2 C58 C59 C65 -130.1(6) . . . . ?
Tm2 C59 C60 C56 64.3(5) . . . . ?
Tm2 C59 C60 C69 -125.5(8) . . . . ?
Tm2 C59 C65 C66 -41.7(9) . . . . ?
Tm2 C59 C65 C67 -158.7(5) . . . . ?
Tm2 C59 C65 C68 78.0(9) . . . . ?
Tm2 C60 C69 C70 78.4(8) . . . . ?
Tm2 C60 C69 C71 -41.9(9) . . . . ?
Tm2 C60 C69 C72 -165.6(5) . . . . ?
O1 C1 C2 C3 -176.2(7) . . . . ?
O1 C1 C2 C4 0.6(10) . . . . ?
O2 C1 C2 C3 2.4(13) . . . . ?
O2 C1 C2 C4 179.2(7) . . . . ?
C1 C2 C3 O3 172.0(7) . . . . ?
C1 C2 C3 O4 -9.0(12) . . . . ?
C4 C2 C3 O3 -4.7(10) . . . . ?
C4 C2 C3 O4 174.3(7) . . . . ?
C5 C6 C7 Tm1 66.9(5) . . . . ?
C5 C6 C7 C8 -2.9(8) . . . . ?
C5 C6 C14 C15 -5.3(11) . . . . ?
C5 C6 C14 C16 111.5(9) . . . . ?
C5 C6 C14 C17 -127.7(9) . . . . ?
C5 C9 C10 C11 -75.9(9) . . . . ?
C5 C9 C10 C12 41.6(9) . . . . ?
C5 C9 C10 C13 161.9(7) . . . . ?
C6 C5 C9 Tm1 -69.3(6) . . . . ?
C6 C5 C9 C8 -2.4(9) . . . . ?
C6 C5 C9 C10 161.0(7) . . . . ?
C6 C7 C8 Tm1 68.6(5) . . . . ?
C6 C7 C8 C9 1.5(8) . . . . ?
C6 C7 C8 C18 -169.2(6) . . . . ?
C7 C6 C14 C15 -173.6(7) . . . . ?
C7 C6 C14 C16 -56.8(9) . . . . ?
C7 C6 C14 C17 63.9(10) . . . . ?
C7 C8 C9 Tm1 65.4(5) . . . . ?
C7 C8 C9 C5 0.5(8) . . . . ?
C7 C8 C9 C10 -159.3(8) . . . . ?
C7 C8 C18 C19 108.1(8) . . . . ?
C7 C8 C18 C20 -8.7(9) . . . . ?
C7 C8 C18 C21 -128.6(7) . . . . ?
C8 C9 C10 C11 82.1(10) . . . . ?
C8 C9 C10 C12 -160.3(8) . . . . ?
C8 C9 C10 C13 -40.1(12) . . . . ?
C9 C5 C6 Tm1 70.1(5) . . . . ?
C9 C5 C6 C7 3.2(9) . . . . ?
C9 C5 C6 C14 -166.8(7) . . . . ?
C9 C8 C18 C19 -59.2(11) . . . . ?
C9 C8 C18 C20 -176.1(8) . . . . ?
C9 C8 C18 C21 64.0(11) . . . . ?
C14 C6 C7 Tm1 -122.6(7) . . . . ?
C14 C6 C7 C8 167.6(7) . . . . ?
C18 C8 C9 Tm1 -126.1(8) . . . . ?
C18 C8 C9 C5 169.0(8) . . . . ?
C18 C8 C9 C10 9.2(14) . . . . ?
C22 C23 C24 Tm1 -64.3(5) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C22 C23 C24 C31 168.6(7) . . . . ?
C22 C23 C27 C28 162.0(7) . . . . ?
C22 C23 C27 C29 39.8(9) . . . . ?
C22 C23 C27 C30 -77.1(8) . . . . ?
C22 C26 C35 C36 -116.3(9) . . . . ?
C22 C26 C35 C37 124.1(9) . . . . ?
C22 C26 C35 C38 5.3(12) . . . . ?
C23 C22 C26 Tm1 70.4(5) . . . . ?
C23 C22 C26 C25 3.2(9) . . . . ?
C23 C22 C26 C35 -170.7(7) . . . . ?
C23 C24 C25 Tm1 -67.0(5) . . . . ?
C23 C24 C25 C26 2.0(8) . . . . ?
C23 C24 C31 C32 62.0(11) . . . . ?
C23 C24 C31 C33 -177.8(7) . . . . ?
C23 C24 C31 C34 -60.9(10) . . . . ?
C24 C23 C27 C28 -40.3(11) . . . . ?
C24 C23 C27 C29 -162.6(8) . . . . ?
C24 C23 C27 C30 80.6(10) . . . . ?
C24 C25 C26 Tm1 -70.8(5) . . . . ?
C24 C25 C26 C22 -3.2(8) . . . . ?
C24 C25 C26 C35 171.0(7) . . . . ?
C25 C24 C31 C32 -130.4(7) . . . . ?
C25 C24 C31 C33 -10.2(9) . . . . ?
C25 C24 C31 C34 106.7(8) . . . . ?
C25 C26 C35 C36 70.8(10) . . . . ?
C25 C26 C35 C37 -48.7(10) . . . . ?
C25 C26 C35 C38 -167.6(8) . . . . ?
C26 C22 C23 Tm1 -68.6(5) . . . . ?
C26 C22 C23 C24 -2.0(8) . . . . ?
C26 C22 C23 C27 161.4(6) . . . . ?
C27 C23 C24 Tm1 136.4(8) . . . . ?
C27 C23 C24 C25 -159.3(8) . . . . ?
C27 C23 C24 C31 9.3(14) . . . . ?
C31 C24 C25 Tm1 122.4(6) . . . . ?
C31 C24 C25 C26 -168.7(6) . . . . ?
C39 C40 C41 Tm2 64.5(5) . . . . ?
C39 C40 C41 C42 1.0(8) . . . . ?
C39 C40 C41 C48 -157.1(8) . . . . ?
C39 C40 C44 C45 -7.8(9) . . . . ?
C39 C40 C44 C46 108.4(8) . . . . ?
C39 C40 C44 C47 -127.1(7) . . . . ?
C39 C43 C52 C53 12.2(10) . . . . ?
C39 C43 C52 C54 -108.3(9) . . . . ?
C39 C43 C52 C55 133.9(8) . . . . ?
C40 C39 C43 Tm2 -70.9(5) . . . . ?
C40 C39 C43 C42 -3.2(8) . . . . ?
C40 C39 C43 C52 170.5(7) . . . . ?
C40 C41 C42 Tm2 65.8(5) . . . . ?
C40 C41 C42 C43 -3.0(8) . . . . ?
C40 C41 C48 C49 78.9(10) . . . . ?
C40 C41 C48 C50 -43.0(11) . . . . ?
C40 C41 C48 C51 -164.5(8) . . . . ?
C41 C40 C44 C45 -178.9(8) . . . . ?
C41 C40 C44 C46 -62.7(10) . . . . ?
C41 C40 C44 C47 61.8(11) . . . . ?
C41 C42 C43 Tm2 71.4(5) . . . . ?
C41 C42 C43 C39 3.8(8) . . . . ?
C41 C42 C43 C52 -169.8(7) . . . . ?
C42 C41 C48 C49 -77.4(8) . . . . ?
C42 C41 C48 C50 160.7(7) . . . . ?
C42 C41 C48 C51 39.2(9) . . . . ?
C42 C43 C52 C53 -175.4(7) . . . . ?
C42 C43 C52 C54 64.1(10) . . . . ?
C42 C43 C52 C55 -53.7(10) . . . . ?
C43 C39 C40 Tm2 69.0(5) . . . . ?
C43 C39 C40 C41 1.3(8) . . . . ?
C43 C39 C40 C44 -171.8(6) . . . . ?
C44 C40 C41 Tm2 -123.6(8) . . . . ?
C44 C40 C41 C42 172.9(7) . . . . ?
C44 C40 C41 C48 14.8(14) . . . . ?
C48 C41 C42 Tm2 -131.9(6) . . . . ?
C48 C41 C42 C43 159.3(6) . . . . ?
C56 C57 C58 Tm2 -67.3(5) . . . . ?
C56 C57 C58 C59 3.2(8) . . . . ?
C56 C57 C61 C62 47.6(10) . . . . ?
C56 C57 C61 C63 170.8(8) . . . . ?
C56 C57 C61 C64 -70.3(9) . . . . ?
C56 C60 C69 C70 -9.3(10) . . . . ?
C56 C60 C69 C71 -129.6(7) . . . . ?
C56 C60 C69 C72 106.7(8) . . . . ?
C57 C56 C60 Tm2 68.7(5) . . . . ?
C57 C56 C60 C59 2.2(8) . . . . ?
C57 C56 C60 C69 -169.5(6) . . . . ?
C57 C58 C59 Tm2 -69.1(5) . . . . ?
C57 C58 C59 C60 -1.9(8) . . . . ?
C57 C58 C59 C65 160.8(6) . . . . ?
C58 C57 C61 C62 -148.9(8) . . . . ?
C58 C57 C61 C63 -25.7(11) . . . . ?
C58 C57 C61 C64 93.2(9) . . . . ?
C58 C59 C60 Tm2 -64.5(5) . . . . ?
C58 C59 C60 C56 -0.2(8) . . . . ?
C58 C59 C60 C69 169.9(7) . . . . ?
C58 C59 C65 C66 46.5(9) . . . . ?
C58 C59 C65 C67 -70.5(8) . . . . ?
C58 C59 C65 C68 166.2(7) . . . . ?
C59 C60 C69 C70 -178.4(8) . . . . ?
C59 C60 C69 C71 61.4(11) . . . . ?
C59 C60 C69 C72 -62.4(11) . . . . ?
C60 C56 C57 Tm2 -70.5(5) . . . . ?
C60 C56 C57 C58 -3.3(8) . . . . ?
C60 C56 C57 C61 162.8(7) . . . . ?
C60 C59 C65 C66 -157.0(8) . . . . ?
C60 C59 C65 C67 86.0(10) . . . . ?
C60 C59 C65 C68 -37.3(12) . . . . ?
C61 C57 C58 Tm2 126.7(7) . . . . ?
C61 C57 C58 C59 -162.9(7) . . . . ?
C65 C59 C60 Tm2 137.4(9) . . . . ?
C65 C59 C60 C56 -158.3(8) . . . . ?
C65 C59 C60 C69 11.8(14) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.108 0.150 0.933 9.3 2.0 '0.05 C5H12'
2 -0.076 0.409 0.379 24.8 0.0 ?
3 0.000 0.500 0.000 255.9 31.2 '0.8 C5H12'
4 0.076 0.591 0.621 24.8 0.1 ?
5 -0.108 0.850 0.067 9.3 2.0 '0.05 C5H12'
6 0.217 0.133 0.467 7.2 0.0 ?
7 0.783 0.867 0.533 7.2 0.0 ?
