# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2118417'
loop_
_audit_author_name
_audit_author_address
'Thomas Simler'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;

_audit_creation_date             2021-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Tm'
_chemical_formula_sum            'C34 H58 Tm'
_chemical_formula_weight         635.73
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.4715(9)
_cell_length_b                   18.0905(10)
_cell_length_c                   19.5394(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.702(2)
_cell_angle_gamma                90
_cell_volume                     6479.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6745
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      23.163
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.733
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8969
_reflns_number_total             13780
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.005
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ts192_0m
_database_code_depnum_ccdc_archive 'CCDC 2128950'
loop_
_audit_author_name
_audit_author_address
'Thomas Simler'
;Laboratoire de Chimie Moleculaire, Ecole polytechnique, CNRS
France
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3

#===============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C122 H184 O12 Tm4, C5 H12'
_chemical_formula_sum            'C127 H196 O12 Tm4'
_chemical_formula_weight         2590.55
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.9662(18)
_cell_length_b                   18.3952(17)
_cell_length_c                   19.4830(18)
_cell_angle_alpha                83.851(3)
_cell_angle_beta                 83.324(3)
_cell_angle_gamma                75.907(3)
_cell_volume                     6182.0(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      22.651
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.760
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0977 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.7957.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2660
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            116323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.657
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16278
_reflns_number_total             24333
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1344
_refine_ls_number_reflns         24333
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.038
_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)+(0.0187P)²+10.0976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C123-C124 = C124-C125 = C125-C126 = C126-C127
 1.52 with sigma of 0.02
 C123-C124 \\sim C124-C125 \\sim C125-C126 \\sim C126-C127
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C123, C124, C125, C126, C127
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C124(H12M,H12N), C125(H12O,H12P), C126(H12Q,H12R)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C24(H24), C38(H38), C41(H41), C56(H56), C59(H59),
  C72(H72), C74(H74), C89(H89), C91(H91), C107(H107), C110(H110)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C),
 C100(H10G,H10H,H10I), C101(H10D,H10E,H10F), C103(H10M,H10N,H10O), C104(H10A,
 H10B,H10C), C105(H10J,H10K,H10L), C112(H11A,H11B,H11C), C113(H11G,H11H,H11I),
 C114(H11D,H11E,H11F), C116(H11P,H11Q,H11R), C117(H11J,H11K,H11L), C118(H11M,
 H11N,H11O), C120(H12G,H12H,H12I), C121(H12A,H12B,H12C), C122(H12D,H12E,H12F),
 C123(H12J,H12K,H12L), C127(H12S,H12T,H12U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.1762(3) 0.6520(3) 0.1878(3) 0.0234(14) Uani 1 1 d . . . . .
C2 C 0.1667(3) 0.6611(3) 0.2679(3) 0.0196(13) Uani 1 1 d . . . . .
C3 C 0.2150(3) 0.5936(3) 0.3097(3) 0.0207(13) Uani 1 1 d . . . . .
C4 C 0.0774(4) 0.6853(4) 0.2886(3) 0.0253(15) Uani 1 1 d . . . . .
C5 C 0.0282(4) 0.6448(4) 0.3353(3) 0.0262(15) Uani 1 1 d . . . . .
C6 C -0.0506(4) 0.6796(4) 0.3445(3) 0.0367(17) Uani 1 1 d . . . . .
H6 H -0.069485 0.726985 0.320283 0.044 Uiso 1 1 calc R U . . .
C7 C -0.1007(4) 0.6463(4) 0.3879(4) 0.0455(19) Uani 1 1 d . . . . .
H7 H -0.153668 0.671190 0.394364 0.055 Uiso 1 1 calc R U . . .
C8 C -0.0748(4) 0.5781(4) 0.4216(4) 0.047(2) Uani 1 1 d . . . . .
H8 H -0.109926 0.554779 0.450782 0.056 Uiso 1 1 calc R U . . .
C9 C 0.0036(4) 0.5415(4) 0.4137(4) 0.0455(19) Uani 1 1 d . . . . .
H9 H 0.021430 0.493774 0.437778 0.055 Uiso 1 1 calc R U . . .
C10 C 0.0547(4) 0.5752(4) 0.3709(3) 0.0335(16) Uani 1 1 d . . . . .
H10 H 0.107866 0.550773 0.365687 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2219(4) 0.8644(3) 0.2822(3) 0.0238(14) Uani 1 1 d . . . . .
C12 C 0.3949(4) 0.7734(3) 0.3222(3) 0.0227(14) Uani 1 1 d . . . . .
C13 C 0.3534(3) 0.8505(3) 0.3061(3) 0.0229(14) Uani 1 1 d . . . . .
C14 C 0.3805(4) 0.9088(3) 0.2716(3) 0.0266(15) Uani 1 1 d . . . . .
C15 C 0.3286(4) 0.9837(3) 0.2574(3) 0.0289(15) Uani 1 1 d . . . . .
C16 C 0.2698(4) 1.0160(4) 0.3072(4) 0.0365(17) Uani 1 1 d . . . . .
H16 H 0.262347 0.989421 0.351032 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2232(4) 1.0860(4) 0.2922(4) 0.0439(19) Uani 1 1 d . . . . .
H17 H 0.184450 1.107869 0.326398 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2319(5) 1.1247(4) 0.2287(4) 0.053(2) Uani 1 1 d . . . . .
H18 H 0.197773 1.171734 0.218007 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2909(5) 1.0944(4) 0.1805(4) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.298337 1.121626 0.136973 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3389(4) 1.0252(4) 0.1951(3) 0.0397(18) Uani 1 1 d . . . . .
H20 H 0.379932 1.005676 0.161858 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1072(3) 0.4466(3) 0.1710(3) 0.0254(15) Uani 1 1 d . . . . .
C22 C 0.1192(4) 0.4371(3) 0.2432(3) 0.0285(15) Uani 1 1 d . . . . .
H22 H 0.090991 0.469581 0.276891 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1776(3) 0.3740(3) 0.2573(3) 0.0239(14) Uani 1 1 d . . . . .
C24 C 0.2047(4) 0.3437(3) 0.1934(3) 0.0260(15) Uani 1 1 d . . . . .
H24 H 0.246423 0.301286 0.186865 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1610(4) 0.3855(3) 0.1401(3) 0.0265(15) Uani 1 1 d . . . . .
C26 C 0.0366(4) 0.5048(4) 0.1443(3) 0.0299(16) Uani 1 1 d . . . . .
C27 C -0.0015(4) 0.5596(4) 0.1993(3) 0.0369(17) Uani 1 1 d . . . . .
H27A H -0.019563 0.531605 0.240990 0.055 Uiso 1 1 calc R U . . .
H27B H -0.045395 0.596413 0.180996 0.055 Uiso 1 1 calc R U . . .
H27C H 0.036068 0.585885 0.211108 0.055 Uiso 1 1 calc R U . . .
C28 C -0.0250(4) 0.4635(4) 0.1313(3) 0.0410(18) Uani 1 1 d . . . . .
H28A H -0.005351 0.431296 0.093162 0.062 Uiso 1 1 calc R U . . .
H28B H -0.071893 0.500453 0.119175 0.062 Uiso 1 1 calc R U . . .
H28C H -0.036895 0.432551 0.173403 0.062 Uiso 1 1 calc R U . . .
C29 C 0.0559(4) 0.5550(4) 0.0795(3) 0.0352(17) Uani 1 1 d . . . . .
H29A H 0.089095 0.586211 0.090970 0.053 Uiso 1 1 calc R U . . .
H29B H 0.008189 0.587372 0.063574 0.053 Uiso 1 1 calc R U . . .
H29C H 0.082828 0.523244 0.042681 0.053 Uiso 1 1 calc R U . . .
C30 C 0.1936(4) 0.3321(3) 0.3295(3) 0.0308(16) Uani 1 1 d . . . . .
C31 C 0.1844(5) 0.3860(4) 0.3859(3) 0.060(3) Uani 1 1 d . . . . .
H31A H 0.221402 0.417816 0.374516 0.091 Uiso 1 1 calc R U . . .
H31B H 0.194034 0.357112 0.430525 0.091 Uiso 1 1 calc R U . . .
H31C H 0.131890 0.417710 0.388792 0.091 Uiso 1 1 calc R U . . .
C32 C 0.1347(4) 0.2838(4) 0.3481(4) 0.048(2) Uani 1 1 d . . . . .
H32A H 0.082647 0.316439 0.352028 0.071 Uiso 1 1 calc R U . . .
H32B H 0.144836 0.254383 0.392402 0.071 Uiso 1 1 calc R U . . .
H32C H 0.138879 0.249725 0.311738 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2747(4) 0.2814(4) 0.3283(3) 0.046(2) Uani 1 1 d . . . . .
H33A H 0.281112 0.244967 0.293574 0.069 Uiso 1 1 calc R U . . .
H33B H 0.282444 0.254495 0.374079 0.069 Uiso 1 1 calc R U . . .
H33C H 0.312700 0.312052 0.316443 0.069 Uiso 1 1 calc R U . . .
C34 C 0.1634(4) 0.3456(3) 0.0723(3) 0.0310(16) Uani 1 1 d . . . . .
C35 C 0.1141(4) 0.2876(4) 0.0932(4) 0.047(2) Uani 1 1 d . . . . .
H35A H 0.137385 0.251306 0.129822 0.070 Uiso 1 1 calc R U . . .
H35B H 0.111625 0.261093 0.052806 0.070 Uiso 1 1 calc R U . . .
H35C H 0.061927 0.313458 0.110333 0.070 Uiso 1 1 calc R U . . .
C36 C 0.2447(4) 0.3035(4) 0.0490(3) 0.0408(19) Uani 1 1 d . . . . .
H36A H 0.277594 0.339235 0.037222 0.061 Uiso 1 1 calc R U . . .
H36B H 0.243626 0.277014 0.008205 0.061 Uiso 1 1 calc R U . . .
H36C H 0.265280 0.266975 0.086600 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1321(4) 0.3934(4) 0.0095(3) 0.0358(17) Uani 1 1 d . . . . .
H37A H 0.078748 0.420340 0.021577 0.054 Uiso 1 1 calc R U . . .
H37B H 0.133578 0.361188 -0.027781 0.054 Uiso 1 1 calc R U . . .
H37C H 0.163590 0.429774 -0.006029 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3716(3) 0.5241(3) 0.1514(3) 0.0210(14) Uani 1 1 d . . . . .
H38 H 0.363281 0.576017 0.158035 0.025 Uiso 1 1 calc R U . . .
C39 C 0.4032(3) 0.4632(3) 0.2005(3) 0.0197(13) Uani 1 1 d . . . . .
C40 C 0.4036(3) 0.3950(3) 0.1708(3) 0.0217(14) Uani 1 1 d . . . . .
C41 C 0.3716(3) 0.4175(3) 0.1059(3) 0.0227(14) Uani 1 1 d . . . . .
H41 H 0.362793 0.383836 0.075652 0.027 Uiso 1 1 calc R U . . .
C42 C 0.3549(3) 0.4962(3) 0.0928(3) 0.0237(14) Uani 1 1 d . . . . .
C43 C 0.4395(3) 0.4787(3) 0.2636(3) 0.0234(14) Uani 1 1 d . . . . .
C44 C 0.4226(4) 0.5640(3) 0.2715(3) 0.0276(15) Uani 1 1 d . . . . .
H44A H 0.445321 0.589076 0.230237 0.041 Uiso 1 1 calc R U . . .
H44B H 0.445063 0.572523 0.312584 0.041 Uiso 1 1 calc R U . . .
H44C H 0.366759 0.584621 0.276677 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4108(4) 0.4414(3) 0.3324(3) 0.0250(14) Uani 1 1 d . . . . .
H45A H 0.356596 0.465528 0.344436 0.038 Uiso 1 1 calc R U . . .
H45B H 0.441653 0.446983 0.368965 0.038 Uiso 1 1 calc R U . . .
H45C H 0.415928 0.387860 0.327707 0.038 Uiso 1 1 calc R U . . .
C46 C 0.5277(3) 0.4534(4) 0.2501(3) 0.0333(16) Uani 1 1 d . . . . .
H46A H 0.542544 0.398961 0.246553 0.050 Uiso 1 1 calc R U . . .
H46B H 0.551719 0.465965 0.288520 0.050 Uiso 1 1 calc R U . . .
H46C H 0.544877 0.479233 0.206738 0.050 Uiso 1 1 calc R U . . .
C47 C 0.4541(4) 0.3129(3) 0.1816(3) 0.0285(15) Uani 1 1 d . . . . .
C48 C 0.4154(4) 0.2561(3) 0.1559(3) 0.0310(16) Uani 1 1 d . . . . .
H48A H 0.369695 0.251750 0.187372 0.046 Uiso 1 1 calc R U . . .
H48B H 0.451794 0.206859 0.154830 0.046 Uiso 1 1 calc R U . . .
H48C H 0.400062 0.273486 0.109176 0.046 Uiso 1 1 calc R U . . .
C49 C 0.4750(4) 0.2815(3) 0.2538(3) 0.0341(16) Uani 1 1 d . . . . .
H49A H 0.502299 0.314056 0.272363 0.051 Uiso 1 1 calc R U . . .
H49B H 0.508395 0.230776 0.251699 0.051 Uiso 1 1 calc R U . . .
H49C H 0.427969 0.279207 0.284078 0.051 Uiso 1 1 calc R U . . .
C50 C 0.5292(4) 0.3126(3) 0.1336(3) 0.0338(16) Uani 1 1 d . . . . .
H50A H 0.516456 0.328168 0.085840 0.051 Uiso 1 1 calc R U . . .
H50B H 0.562626 0.261738 0.135608 0.051 Uiso 1 1 calc R U . . .
H50C H 0.555985 0.347537 0.148909 0.051 Uiso 1 1 calc R U . . .
C51 C 0.3342(4) 0.5393(3) 0.0222(3) 0.0259(15) Uani 1 1 d . . . . .
C52 C 0.2583(4) 0.5286(4) 0.0031(4) 0.050(2) Uani 1 1 d . . . . .
H52A H 0.261272 0.474832 0.002094 0.075 Uiso 1 1 calc R U . . .
H52B H 0.247969 0.554256 -0.042785 0.075 Uiso 1 1 calc R U . . .
H52C H 0.216658 0.549877 0.037517 0.075 Uiso 1 1 calc R U . . .
C53 C 0.3292(5) 0.6233(4) 0.0250(3) 0.046(2) Uani 1 1 d . . . . .
H53A H 0.289404 0.643230 0.061467 0.069 Uiso 1 1 calc R U . . .
H53B H 0.315811 0.650070 -0.019826 0.069 Uiso 1 1 calc R U . . .
H53C H 0.379011 0.630374 0.035017 0.069 Uiso 1 1 calc R U . . .
C54 C 0.3965(4) 0.5086(4) -0.0337(3) 0.053(2) Uani 1 1 d . . . . .
H54A H 0.445301 0.519161 -0.024893 0.080 Uiso 1 1 calc R U . . .
H54B H 0.381852 0.532688 -0.079074 0.080 Uiso 1 1 calc R U . . .
H54C H 0.402637 0.454161 -0.033271 0.080 Uiso 1 1 calc R U . . .
C55 C 0.0326(4) 0.9522(3) 0.1806(3) 0.0281(15) Uani 1 1 d . . . . .
C56 C 0.0031(4) 0.8962(3) 0.1555(3) 0.0311(16) Uani 1 1 d . . . . .
H56 H -0.041615 0.880433 0.175776 0.037 Uiso 1 1 calc R U . . .
C57 C 0.0490(4) 0.8672(3) 0.0964(3) 0.0319(16) Uani 1 1 d . . . . .
C58 C 0.1116(4) 0.9047(3) 0.0842(3) 0.0309(16) Uani 1 1 d . . . . .
C59 C 0.0992(4) 0.9556(3) 0.1375(3) 0.0279(15) Uani 1 1 d . . . . .
H59 H 0.132237 0.987513 0.142651 0.034 Uiso 1 1 calc R U . . .
C60 C -0.0072(4) 1.0042(4) 0.2373(3) 0.0350(17) Uani 1 1 d . . . . .
C61 C 0.0492(5) 1.0418(4) 0.2623(4) 0.057(2) Uani 1 1 d . . . . .
H61A H 0.091973 1.003469 0.280553 0.085 Uiso 1 1 calc R U . . .
H61B H 0.023146 1.074140 0.298921 0.085 Uiso 1 1 calc R U . . .
H61C H 0.069310 1.072417 0.223516 0.085 Uiso 1 1 calc R U . . .
C62 C -0.0401(4) 0.9590(4) 0.2978(3) 0.047(2) Uani 1 1 d . . . . .
H62A H -0.076291 0.933946 0.281569 0.071 Uiso 1 1 calc R U . . .
H62B H -0.067182 0.992732 0.333099 0.071 Uiso 1 1 calc R U . . .
H62C H 0.001831 0.921173 0.317902 0.071 Uiso 1 1 calc R U . . .
C63 C -0.0726(5) 1.0636(4) 0.2068(4) 0.063(3) Uani 1 1 d . . . . .
H63A H -0.051242 1.094144 0.168780 0.095 Uiso 1 1 calc R U . . .
H63B H -0.100272 1.095985 0.242869 0.095 Uiso 1 1 calc R U . . .
H63C H -0.108151 1.038894 0.189141 0.095 Uiso 1 1 calc R U . . .
C64 C 0.0179(4) 0.8181(4) 0.0524(4) 0.0414(19) Uani 1 1 d . . . . .
C65 C 0.0776(5) 0.7599(4) 0.0100(4) 0.051(2) Uani 1 1 d . . . . .
H65A H 0.108977 0.723199 0.041608 0.076 Uiso 1 1 calc R U . . .
H65B H 0.110947 0.785868 -0.021803 0.076 Uiso 1 1 calc R U . . .
H65C H 0.050520 0.733929 -0.016703 0.076 Uiso 1 1 calc R U . . .
C66 C -0.0320(4) 0.7717(4) 0.0986(4) 0.058(2) Uani 1 1 d . . . . .
H66A H -0.054790 0.744316 0.069429 0.087 Uiso 1 1 calc R U . . .
H66B H -0.073128 0.805466 0.125384 0.087 Uiso 1 1 calc R U . . .
H66C H 0.000079 0.735872 0.130318 0.087 Uiso 1 1 calc R U . . .
C67 C -0.0351(5) 0.8714(4) 0.0022(4) 0.065(3) Uani 1 1 d . . . . .
H67A H -0.005810 0.903573 -0.026978 0.097 Uiso 1 1 calc R U . . .
H67B H -0.078434 0.902778 0.028834 0.097 Uiso 1 1 calc R U . . .
H67C H -0.054761 0.841651 -0.027241 0.097 Uiso 1 1 calc R U . . .
C68 C 0.1808(4) 0.9006(4) 0.0288(3) 0.0391(18) Uani 1 1 d . . . . .
C69 C 0.2275(4) 0.9563(4) 0.0415(4) 0.048(2) Uani 1 1 d . . . . .
H69A H 0.243256 0.946139 0.088719 0.071 Uiso 1 1 calc R U . . .
H69B H 0.195796 1.007724 0.035701 0.071 Uiso 1 1 calc R U . . .
H69C H 0.273378 0.950877 0.008142 0.071 Uiso 1 1 calc R U . . .
C70 C 0.2372(4) 0.8227(4) 0.0319(3) 0.0442(19) Uani 1 1 d . . . . .
H70A H 0.278148 0.821454 -0.006234 0.066 Uiso 1 1 calc R U . . .
H70B H 0.209424 0.783974 0.027527 0.066 Uiso 1 1 calc R U . . .
H70C H 0.259981 0.813168 0.076233 0.066 Uiso 1 1 calc R U . . .
C71 C 0.1540(5) 0.9218(4) -0.0437(3) 0.053(2) Uani 1 1 d . . . . .
H71A H 0.115527 0.969855 -0.044028 0.080 Uiso 1 1 calc R U . . .
H71B H 0.131091 0.882660 -0.056623 0.080 Uiso 1 1 calc R U . . .
H71C H 0.198189 0.926671 -0.076945 0.080 Uiso 1 1 calc R U . . .
C72 C 0.2708(4) 0.7403(3) 0.5073(3) 0.0248(14) Uani 1 1 d . . . . .
H72 H 0.320387 0.748670 0.510633 0.030 Uiso 1 1 calc R U . . .
C73 C 0.2546(4) 0.6688(3) 0.5077(3) 0.0244(14) Uani 1 1 d . . . . .
C74 C 0.1756(4) 0.6824(3) 0.5015(3) 0.0258(15) Uani 1 1 d . . . . .
H74 H 0.148655 0.644283 0.499456 0.031 Uiso 1 1 calc R U . . .
C75 C 0.1409(4) 0.7608(4) 0.4987(3) 0.0302(16) Uani 1 1 d . . . . .
C76 C 0.2023(4) 0.7980(3) 0.5012(3) 0.0267(15) Uani 1 1 d . . . . .
C77 C 0.3101(4) 0.5924(3) 0.5233(3) 0.0319(16) Uani 1 1 d . . . . .
C78 C 0.3377(5) 0.5925(4) 0.5955(3) 0.051(2) Uani 1 1 d . . . . .
H78A H 0.374415 0.544833 0.606388 0.076 Uiso 1 1 calc R U . . .
H78B H 0.293361 0.598665 0.630552 0.076 Uiso 1 1 calc R U . . .
H78C H 0.362903 0.634210 0.595371 0.076 Uiso 1 1 calc R U . . .
C79 C 0.2691(4) 0.5290(4) 0.5246(4) 0.050(2) Uani 1 1 d . . . . .
H79A H 0.253479 0.527240 0.478360 0.076 Uiso 1 1 calc R U . . .
H79B H 0.223428 0.537801 0.558094 0.076 Uiso 1 1 calc R U . . .
H79C H 0.304086 0.481040 0.538090 0.076 Uiso 1 1 calc R U . . .
C80 C 0.3806(4) 0.5801(3) 0.4699(3) 0.0327(16) Uani 1 1 d . . . . .
H80A H 0.405502 0.622200 0.468010 0.049 Uiso 1 1 calc R U . . .
H80B H 0.364336 0.577073 0.424228 0.049 Uiso 1 1 calc R U . . .
H80C H 0.417081 0.533128 0.483384 0.049 Uiso 1 1 calc R U . . .
C81 C 0.0518(4) 0.7889(4) 0.5016(3) 0.0378(18) Uani 1 1 d . . . . .
C82 C 0.0191(4) 0.8334(4) 0.5651(3) 0.047(2) Uani 1 1 d . . . . .
H82A H 0.037476 0.879895 0.560602 0.071 Uiso 1 1 calc R U . . .
H82B H 0.036457 0.802947 0.607181 0.071 Uiso 1 1 calc R U . . .
H82C H -0.037297 0.845912 0.567940 0.071 Uiso 1 1 calc R U . . .
C83 C 0.0142(4) 0.7216(4) 0.5083(4) 0.0452(19) Uani 1 1 d . . . . .
H83A H -0.041732 0.739835 0.507287 0.068 Uiso 1 1 calc R U . . .
H83B H 0.025359 0.691688 0.552164 0.068 Uiso 1 1 calc R U . . .
H83C H 0.034877 0.690332 0.469583 0.068 Uiso 1 1 calc R U . . .
C84 C 0.0246(4) 0.8367(4) 0.4350(3) 0.0445(19) Uani 1 1 d . . . . .
H84A H 0.045936 0.881485 0.428664 0.067 Uiso 1 1 calc R U . . .
H84B H -0.031796 0.852126 0.439120 0.067 Uiso 1 1 calc R U . . .
H84C H 0.042529 0.806897 0.394950 0.067 Uiso 1 1 calc R U . . .
C85 C 0.2042(4) 0.8795(3) 0.5138(3) 0.0304(16) Uani 1 1 d . . . . .
C86 C 0.1883(4) 0.8867(4) 0.5928(3) 0.0443(19) Uani 1 1 d . . . . .
H86A H 0.136468 0.879697 0.608473 0.066 Uiso 1 1 calc R U . . .
H86B H 0.191911 0.936658 0.602970 0.066 Uiso 1 1 calc R U . . .
H86C H 0.226419 0.848176 0.617007 0.066 Uiso 1 1 calc R U . . .
C87 C 0.2850(4) 0.8923(4) 0.4929(3) 0.0365(17) Uani 1 1 d . . . . .
H87A H 0.321535 0.858683 0.522533 0.055 Uiso 1 1 calc R U . . .
H87B H 0.284886 0.944661 0.498436 0.055 Uiso 1 1 calc R U . . .
H87C H 0.300363 0.881774 0.444379 0.055 Uiso 1 1 calc R U . . .
C88 C 0.1471(4) 0.9422(3) 0.4746(4) 0.0408(18) Uani 1 1 d . . . . .
H88A H 0.157133 0.936678 0.424690 0.061 Uiso 1 1 calc R U . . .
H88B H 0.153692 0.991412 0.484122 0.061 Uiso 1 1 calc R U . . .
H88C H 0.094224 0.938375 0.490148 0.061 Uiso 1 1 calc R U . . .
C89 C 0.6494(4) 0.8056(4) 0.3690(3) 0.0319(16) Uani 1 1 d . . . . .
H89 H 0.693748 0.765353 0.364433 0.038 Uiso 1 1 calc R U . . .
C90 C 0.5787(4) 0.7990(4) 0.4048(3) 0.0300(16) Uani 1 1 d . . . . .
C91 C 0.5288(4) 0.8712(3) 0.3948(3) 0.0294(16) Uani 1 1 d . . . . .
H91 H 0.475532 0.882957 0.410768 0.035 Uiso 1 1 calc R U . . .
C92 C 0.5678(4) 0.9237(4) 0.3580(3) 0.0344(17) Uani 1 1 d . . . . .
C93 C 0.6457(4) 0.8817(4) 0.3400(3) 0.0362(17) Uani 1 1 d . . . . .
C94 C 0.5650(4) 0.7353(4) 0.4578(3) 0.0382(17) Uani 1 1 d . . . . .
C95 C 0.6170(5) 0.7308(5) 0.5153(4) 0.077(3) Uani 1 1 d . . . . .
H95A H 0.671005 0.719594 0.495924 0.115 Uiso 1 1 calc R U . . .
H95B H 0.608835 0.690813 0.550830 0.115 Uiso 1 1 calc R U . . .
H95C H 0.604635 0.778934 0.536196 0.115 Uiso 1 1 calc R U . . .
C96 C 0.5816(5) 0.6605(4) 0.4264(4) 0.058(2) Uani 1 1 d . . . . .
H96A H 0.551109 0.665393 0.386814 0.086 Uiso 1 1 calc R U . . .
H96B H 0.567757 0.622348 0.461286 0.086 Uiso 1 1 calc R U . . .
H96C H 0.636533 0.645384 0.410669 0.086 Uiso 1 1 calc R U . . .
C97 C 0.4819(4) 0.7506(4) 0.4896(4) 0.049(2) Uani 1 1 d . . . . .
H97A H 0.469265 0.798013 0.511694 0.074 Uiso 1 1 calc R U . . .
H97B H 0.475224 0.709455 0.524314 0.074 Uiso 1 1 calc R U . . .
H97C H 0.447536 0.754077 0.453154 0.074 Uiso 1 1 calc R U . . .
C98 C 0.5279(4) 1.0087(4) 0.3531(4) 0.0401(18) Uani 1 1 d . . . . .
C99 C 0.5684(5) 1.0512(4) 0.3954(4) 0.058(2) Uani 1 1 d . . . . .
H99A H 0.620193 1.050922 0.372969 0.087 Uiso 1 1 calc R U . . .
H99B H 0.572272 1.026495 0.442414 0.087 Uiso 1 1 calc R U . . .
H99C H 0.538496 1.103252 0.397762 0.087 Uiso 1 1 calc R U . . .
C100 C 0.4447(4) 1.0221(4) 0.3859(4) 0.045(2) Uani 1 1 d . . . . .
H10G H 0.420396 1.075920 0.381068 0.068 Uiso 1 1 calc R U . . .
H10H H 0.444273 1.004339 0.435155 0.068 Uiso 1 1 calc R U . . .
H10I H 0.416119 0.994471 0.362461 0.068 Uiso 1 1 calc R U . . .
C101 C 0.5247(4) 1.0460(4) 0.2790(4) 0.049(2) Uani 1 1 d . . . . .
H10D H 0.495517 1.021737 0.252838 0.073 Uiso 1 1 calc R U . . .
H10E H 0.577229 1.040717 0.256463 0.073 Uiso 1 1 calc R U . . .
H10F H 0.499417 1.099503 0.280374 0.073 Uiso 1 1 calc R U . . .
C102 C 0.7238(4) 0.9051(4) 0.3214(4) 0.0428(19) Uani 1 1 d . . . . .
C103 C 0.7511(4) 0.9163(5) 0.3909(4) 0.063(2) Uani 1 1 d . . . . .
H10M H 0.760020 0.868570 0.419819 0.094 Uiso 1 1 calc R U . . .
H10N H 0.711586 0.954081 0.415057 0.094 Uiso 1 1 calc R U . . .
H10O H 0.799195 0.933436 0.382052 0.094 Uiso 1 1 calc R U . . .
C104 C 0.7859(4) 0.8427(4) 0.2888(4) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.769610 0.831432 0.245650 0.079 Uiso 1 1 calc R U . . .
H10B H 0.793872 0.797458 0.321102 0.079 Uiso 1 1 calc R U . . .
H10C H 0.834245 0.859266 0.278754 0.079 Uiso 1 1 calc R U . . .
C105 C 0.7205(4) 0.9758(4) 0.2712(4) 0.058(2) Uani 1 1 d . . . . .
H10J H 0.772005 0.985965 0.262428 0.087 Uiso 1 1 calc R U . . .
H10K H 0.684579 1.018683 0.291791 0.087 Uiso 1 1 calc R U . . .
H10L H 0.702979 0.967793 0.227456 0.087 Uiso 1 1 calc R U . . .
C106 C 0.6518(4) 0.7030(3) 0.2026(3) 0.0265(15) Uani 1 1 d . . . . .
C107 C 0.6728(4) 0.7705(3) 0.1731(3) 0.0318(16) Uani 1 1 d . . . . .
H107 H 0.719620 0.783392 0.179144 0.038 Uiso 1 1 calc R U . . .
C108 C 0.6144(4) 0.8156(4) 0.1336(3) 0.0336(16) Uani 1 1 d . . . . .
C109 C 0.5530(4) 0.7771(3) 0.1406(3) 0.0287(15) Uani 1 1 d . . . . .
C110 C 0.5770(4) 0.7092(3) 0.1827(3) 0.0268(15) Uani 1 1 d . . . . .
H110 H 0.547038 0.673113 0.195779 0.032 Uiso 1 1 calc R U . . .
C111 C 0.7064(4) 0.6303(4) 0.2254(3) 0.0315(16) Uani 1 1 d . . . . .
C112 C 0.7635(4) 0.6407(4) 0.2740(4) 0.0451(19) Uani 1 1 d . . . . .
H11A H 0.787887 0.681352 0.253949 0.068 Uiso 1 1 calc R U . . .
H11B H 0.803087 0.593920 0.279907 0.068 Uiso 1 1 calc R U . . .
H11C H 0.736007 0.653542 0.319132 0.068 Uiso 1 1 calc R U . . .
C113 C 0.7524(4) 0.5986(4) 0.1603(4) 0.057(2) Uani 1 1 d . . . . .
H11G H 0.717032 0.593703 0.127370 0.085 Uiso 1 1 calc R U . . .
H11H H 0.785413 0.549117 0.172499 0.085 Uiso 1 1 calc R U . . .
H11I H 0.784582 0.632639 0.139103 0.085 Uiso 1 1 calc R U . . .
C114 C 0.6638(4) 0.5718(4) 0.2597(4) 0.050(2) Uani 1 1 d . . . . .
H11D H 0.631415 0.591335 0.300849 0.075 Uiso 1 1 calc R U . . .
H11E H 0.701216 0.525657 0.273494 0.075 Uiso 1 1 calc R U . . .
H11F H 0.631328 0.560856 0.226953 0.075 Uiso 1 1 calc R U . . .
C115 C 0.6286(4) 0.8874(4) 0.0890(3) 0.0408(18) Uani 1 1 d . . . . .
C116 C 0.7136(5) 0.8906(4) 0.0899(4) 0.066(3) Uani 1 1 d . . . . .
H11P H 0.724330 0.893048 0.137667 0.099 Uiso 1 1 calc R U . . .
H11Q H 0.722941 0.935360 0.061486 0.099 Uiso 1 1 calc R U . . .
H11R H 0.747425 0.845475 0.071102 0.099 Uiso 1 1 calc R U . . .
C117 C 0.5787(5) 0.9594(4) 0.1175(4) 0.059(2) Uani 1 1 d . . . . .
H11J H 0.524191 0.959411 0.117572 0.088 Uiso 1 1 calc R U . . .
H11K H 0.589706 1.003053 0.088312 0.088 Uiso 1 1 calc R U . . .
H11L H 0.590340 0.962001 0.165004 0.088 Uiso 1 1 calc R U . . .
C118 C 0.6160(5) 0.8858(4) 0.0127(4) 0.059(2) Uani 1 1 d . . . . .
H11M H 0.648551 0.839628 -0.005277 0.089 Uiso 1 1 calc R U . . .
H11N H 0.629658 0.929563 -0.014234 0.089 Uiso 1 1 calc R U . . .
H11O H 0.561747 0.887162 0.008972 0.089 Uiso 1 1 calc R U . . .
C119 C 0.4803(4) 0.7868(4) 0.1017(3) 0.0351(17) Uani 1 1 d . . . . .
C120 C 0.4336(4) 0.8667(4) 0.0871(4) 0.049(2) Uani 1 1 d . . . . .
H12G H 0.404888 0.885176 0.130177 0.073 Uiso 1 1 calc R U . . .
H12H H 0.397332 0.867275 0.053034 0.073 Uiso 1 1 calc R U . . .
H12I H 0.468354 0.899226 0.068703 0.073 Uiso 1 1 calc R U . . .
C121 C 0.5074(4) 0.7506(4) 0.0317(3) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.540786 0.779059 0.002902 0.074 Uiso 1 1 calc R U . . .
H12B H 0.462344 0.751491 0.007344 0.074 Uiso 1 1 calc R U . . .
H12C H 0.536012 0.698463 0.040701 0.074 Uiso 1 1 calc R U . . .
C122 C 0.4235(4) 0.7428(4) 0.1402(4) 0.0445(19) Uani 1 1 d . . . . .
H12D H 0.448464 0.689024 0.144115 0.067 Uiso 1 1 calc R U . . .
H12E H 0.378063 0.750953 0.114355 0.067 Uiso 1 1 calc R U . . .
H12F H 0.407594 0.760187 0.186613 0.067 Uiso 1 1 calc R U . . .
O1 O 0.2327(2) 0.5290(2) 0.29024(19) 0.0242(10) Uani 1 1 d . . . . .
O2 O 0.2347(2) 0.6118(2) 0.36516(18) 0.0211(9) Uani 1 1 d . . . . .
O3 O 0.1889(2) 0.5891(2) 0.16513(19) 0.0234(10) Uani 1 1 d . . . . .
O4 O 0.1665(2) 0.7139(2) 0.1511(2) 0.0284(10) Uani 1 1 d . . . . .
O5 O 0.1922(2) 0.7252(2) 0.27814(19) 0.0228(9) Uani 1 1 d . . . . .
O6 O 0.0486(2) 0.7494(2) 0.2632(2) 0.0303(10) Uani 1 1 d . . . . .
O7 O 0.1566(2) 0.8609(2) 0.3108(2) 0.0316(11) Uani 1 1 d . . . . .
O8 O 0.2730(2) 0.8598(2) 0.3291(2) 0.0263(10) Uani 1 1 d . . . . .
O9 O 0.2402(2) 0.8658(2) 0.21822(19) 0.0232(9) Uani 1 1 d . . . . .
O10 O 0.3549(2) 0.7258(2) 0.34868(19) 0.0254(10) Uani 1 1 d . . . . .
O11 O 0.4671(2) 0.7544(2) 0.31084(19) 0.0241(10) Uani 1 1 d . . . . .
O12 O 0.4524(2) 0.9009(2) 0.2478(2) 0.0279(10) Uani 1 1 d . . . . .
Tm1 Tm 0.25012(2) 0.46925(2) 0.19053(2) 0.02108(7) Uani 1 1 d . . . . .
Tm2 Tm 0.13108(2) 0.82280(2) 0.20288(2) 0.02367(7) Uani 1 1 d . . . . .
Tm3 Tm 0.23449(2) 0.73217(2) 0.38241(2) 0.02065(7) Uani 1 1 d . . . . .
Tm4 Tm 0.55745(2) 0.81628(2) 0.27001(2) 0.02328(7) Uani 1 1 d . . . . .
C123 C 0.1108(10) 0.6466(11) 0.7030(8) 0.233(7) Uani 1 1 d D U . . .
H12J H 0.062525 0.684796 0.709710 0.350 Uiso 1 1 calc R U . . .
H12K H 0.099582 0.596750 0.705903 0.350 Uiso 1 1 calc R U . . .
H12L H 0.137096 0.656802 0.657309 0.350 Uiso 1 1 calc R U . . .
C124 C 0.1635(11) 0.6488(11) 0.7602(9) 0.235(6) Uani 1 1 d D U . . .
H12M H 0.133631 0.646661 0.806088 0.282 Uiso 1 1 calc R U . . .
H12N H 0.206872 0.603664 0.759270 0.282 Uiso 1 1 calc R U . . .
C125 C 0.1956(12) 0.7179(11) 0.7519(10) 0.242(6) Uani 1 1 d D U . . .
H12O H 0.153203 0.763832 0.750808 0.290 Uiso 1 1 calc R U . . .
H12P H 0.229417 0.718906 0.708041 0.290 Uiso 1 1 calc R U . . .
C126 C 0.2417(12) 0.7146(12) 0.8140(11) 0.254(7) Uani 1 1 d D U . . .
H12Q H 0.281336 0.666995 0.819406 0.305 Uiso 1 1 calc R U . . .
H12R H 0.208243 0.723246 0.857836 0.305 Uiso 1 1 calc R U . . .
C127 C 0.2770(11) 0.7823(12) 0.7870(11) 0.271(8) Uani 1 1 d D U . . .
H12S H 0.306547 0.792781 0.822496 0.407 Uiso 1 1 calc R U . . .
H12T H 0.235648 0.826532 0.776792 0.407 Uiso 1 1 calc R U . . .
H12U H 0.311225 0.770296 0.744736 0.407 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.572(8) . ?
C1 O3 1.243(6) . ?
C1 O4 1.263(7) . ?
C2 C3 1.544(8) . ?
C2 C4 1.572(8) . ?
C2 O5 1.405(6) . ?
C3 O1 1.242(6) . ?
C3 O2 1.276(6) . ?
C4 C5 1.467(8) . ?
C4 O6 1.242(7) . ?
C5 C6 1.403(8) . ?
C5 C10 1.392(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(9) . ?
C10 H10 0.9500 . ?
C11 O7 1.251(7) . ?
C11 O8 1.351(7) . ?
C11 O9 1.252(7) . ?
C11 Tm2 2.661(6) . ?
C11 Tm3 2.931(6) . ?
C12 C13 1.452(8) . ?
C12 O10 1.294(7) . ?
C12 O11 1.258(7) . ?
C13 C14 1.365(8) . ?
C13 O8 1.435(6) . ?
C14 C15 1.483(8) . ?
C14 O12 1.300(7) . ?
C15 C16 1.411(8) . ?
C15 C20 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.434(8) . ?
C21 C25 1.429(8) . ?
C21 C26 1.550(8) . ?
C21 Tm1 2.774(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(8) . ?
C22 Tm1 2.632(6) . ?
C23 C24 1.403(8) . ?
C23 C30 1.552(8) . ?
C23 Tm1 2.587(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.417(8) . ?
C24 Tm1 2.623(6) . ?
C25 C34 1.570(8) . ?
C25 Tm1 2.791(6) . ?
C26 C27 1.536(8) . ?
C26 C28 1.544(8) . ?
C26 C29 1.540(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 C31 1.526(8) . ?
C30 C32 1.530(9) . ?
C30 C33 1.526(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.541(9) . ?
C34 C36 1.520(9) . ?
C34 C37 1.508(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.443(8) . ?
C38 C42 1.391(7) . ?
C38 Tm1 2.624(6) . ?
C39 C40 1.435(7) . ?
C39 C43 1.538(7) . ?
C39 Tm1 2.755(5) . ?
C40 C41 1.430(8) . ?
C40 C47 1.568(8) . ?
C40 Tm1 2.766(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.406(8) . ?
C41 Tm1 2.623(6) . ?
C42 C51 1.550(8) . ?
C42 Tm1 2.614(6) . ?
C43 C44 1.545(8) . ?
C43 C45 1.532(8) . ?
C43 C46 1.537(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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 C48 1.541(8) . ?
C47 C49 1.515(8) . ?
C47 C50 1.549(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.517(8) . ?
C51 C53 1.532(8) . ?
C51 C54 1.516(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.419(8) . ?
C55 C59 1.391(8) . ?
C55 C60 1.534(8) . ?
C55 Tm2 2.625(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.409(8) . ?
C56 Tm2 2.584(6) . ?
C57 C58 1.442(9) . ?
C57 C64 1.544(8) . ?
C57 Tm2 2.629(6) . ?
C58 C59 1.434(8) . ?
C58 C68 1.542(9) . ?
C58 Tm2 2.632(6) . ?
C59 H59 0.9500 . ?
C59 Tm2 2.597(6) . ?
C60 C61 1.508(9) . ?
C60 C62 1.516(9) . ?
C60 C63 1.525(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
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 C65 1.550(9) . ?
C64 C66 1.536(10) . ?
C64 C67 1.544(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.529(9) . ?
C68 C70 1.540(9) . ?
C68 C71 1.525(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C73 1.414(8) . ?
C72 C76 1.424(8) . ?
C72 Tm3 2.620(5) . ?
C73 C74 1.396(8) . ?
C73 C77 1.537(8) . ?
C73 Tm3 2.614(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.423(8) . ?
C74 Tm3 2.606(6) . ?
C75 C76 1.441(8) . ?
C75 C81 1.555(9) . ?
C75 Tm3 2.679(6) . ?
C76 C85 1.554(8) . ?
C76 Tm3 2.665(5) . ?
C77 C78 1.546(8) . ?
C77 C79 1.520(9) . ?
C77 C80 1.530(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.536(8) . ?
C81 C83 1.536(9) . ?
C81 C84 1.545(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.546(8) . ?
C85 C87 1.528(9) . ?
C85 C88 1.544(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89 0.9500 . ?
C89 C90 1.402(8) . ?
C89 C93 1.440(9) . ?
C89 Tm4 2.643(6) . ?
C90 C91 1.420(8) . ?
C90 C94 1.522(9) . ?
C90 Tm4 2.673(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.415(9) . ?
C91 Tm4 2.679(6) . ?
C92 C93 1.448(9) . ?
C92 C98 1.550(9) . ?
C92 Tm4 2.804(6) . ?
C93 C102 1.557(9) . ?
C93 Tm4 2.757(6) . ?
C94 C95 1.524(9) . ?
C94 C96 1.516(10) . ?
C94 C97 1.520(9) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.542(9) . ?
C98 C100 1.528(9) . ?
C98 C101 1.531(9) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.545(10) . ?
C102 C104 1.528(9) . ?
C102 C105 1.534(10) . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 C107 1.429(8) . ?
C106 C110 1.415(8) . ?
C106 C111 1.510(8) . ?
C106 Tm4 2.699(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.419(9) . ?
C107 Tm4 2.674(6) . ?
C108 C109 1.437(9) . ?
C108 C115 1.557(9) . ?
C108 Tm4 2.735(6) . ?
C109 C110 1.421(8) . ?
C109 C119 1.548(9) . ?
C109 Tm4 2.712(6) . ?
C110 H110 0.9500 . ?
C110 Tm4 2.671(5) . ?
C111 C112 1.531(9) . ?
C111 C113 1.521(9) . ?
C111 C114 1.523(9) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 C116 1.545(10) . ?
C115 C117 1.527(9) . ?
C115 C118 1.533(9) . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C116 H11R 0.9800 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C118 H11M 0.9800 . ?
C118 H11N 0.9800 . ?
C118 H11O 0.9800 . ?
C119 C120 1.520(9) . ?
C119 C121 1.557(8) . ?
C119 C122 1.536(9) . ?
C120 H12G 0.9800 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
O1 Tm1 2.286(4) . ?
O2 Tm3 2.274(4) . ?
O3 Tm1 2.243(4) . ?
O4 Tm2 2.259(4) . ?
O5 Tm2 2.330(4) . ?
O5 Tm3 2.277(4) . ?
O6 Tm2 2.373(4) . ?
O7 Tm2 2.413(4) . ?
O7 Tm3 2.765(4) . ?
O8 Tm3 2.677(4) . ?
O9 Tm2 2.345(4) . ?
O10 Tm3 2.165(4) . ?
O11 Tm4 2.229(4) . ?
O12 Tm4 2.188(4) . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C123 C124 1.554(11) . ?
C124 H12M 0.9900 . ?
C124 H12N 0.9900 . ?
C124 C125 1.506(12) . ?
C125 H12O 0.9900 . ?
C125 H12P 0.9900 . ?
C125 C126 1.532(12) . ?
C126 H12Q 0.9900 . ?
C126 H12R 0.9900 . ?
C126 C127 1.547(12) . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?

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
O3 C1 C2 121.3(5) . . ?
O3 C1 O4 125.0(5) . . ?
O4 C1 C2 113.6(5) . . ?
C1 C2 C4 105.9(4) . . ?
C3 C2 C1 113.1(5) . . ?
C3 C2 C4 118.7(5) . . ?
O5 C2 C1 107.9(4) . . ?
O5 C2 C3 107.5(4) . . ?
O5 C2 C4 102.9(4) . . ?
O1 C3 C2 122.6(5) . . ?
O1 C3 O2 124.6(5) . . ?
O2 C3 C2 112.8(5) . . ?
C5 C4 C2 128.9(6) . . ?
O6 C4 C2 112.1(5) . . ?
O6 C4 C5 118.9(6) . . ?
C6 C5 C4 117.1(6) . . ?
C10 C5 C4 124.3(6) . . ?
C10 C5 C6 118.6(6) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(7) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(7) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0(7) . . ?
C9 C10 H10 120.0 . . ?
O7 C11 O8 111.9(5) . . ?
O7 C11 O9 124.8(6) . . ?
O7 C11 Tm2 64.9(3) . . ?
O7 C11 Tm3 70.0(3) . . ?
O8 C11 Tm2 160.1(4) . . ?
O8 C11 Tm3 65.8(3) . . ?
O9 C11 O8 123.1(6) . . ?
O9 C11 Tm2 61.8(3) . . ?
O9 C11 Tm3 127.7(4) . . ?
Tm2 C11 Tm3 95.67(17) . . ?
O10 C12 C13 117.5(6) . . ?
O11 C12 C13 120.7(6) . . ?
O11 C12 O10 121.8(6) . . ?
C14 C13 C12 128.8(6) . . ?
C14 C13 O8 120.7(5) . . ?
O8 C13 C12 110.4(5) . . ?
C13 C14 C15 121.4(6) . . ?
O12 C14 C13 121.9(6) . . ?
O12 C14 C15 116.6(6) . . ?
C16 C15 C14 121.7(6) . . ?
C20 C15 C14 120.2(6) . . ?
C20 C15 C16 118.1(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(7) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(7) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(7) . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C26 120.6(5) . . ?
C22 C21 Tm1 69.2(3) . . ?
C25 C21 C22 105.8(5) . . ?
C25 C21 C26 132.5(5) . . ?
C25 C21 Tm1 75.8(3) . . ?
C26 C21 Tm1 128.2(4) . . ?
C21 C22 H22 124.6 . . ?
C21 C22 Tm1 80.2(3) . . ?
C23 C22 C21 110.7(5) . . ?
C23 C22 H22 124.6 . . ?
C23 C22 Tm1 72.8(4) . . ?
Tm1 C22 H22 114.2 . . ?
C22 C23 C24 106.0(5) . . ?
C22 C23 C30 126.6(5) . . ?
C22 C23 Tm1 76.3(4) . . ?
C24 C23 C30 125.2(5) . . ?
C24 C23 Tm1 75.8(3) . . ?
C30 C23 Tm1 126.5(4) . . ?
C23 C24 H24 124.8 . . ?
C23 C24 C25 110.5(6) . . ?
C23 C24 Tm1 73.0(3) . . ?
C25 C24 H24 124.8 . . ?
C25 C24 Tm1 81.5(3) . . ?
Tm1 C24 H24 112.7 . . ?
C21 C25 C34 133.1(5) . . ?
C21 C25 Tm1 74.4(3) . . ?
C24 C25 C21 106.8(5) . . ?
C24 C25 C34 117.1(5) . . ?
C24 C25 Tm1 68.3(3) . . ?
C34 C25 Tm1 136.2(4) . . ?
C27 C26 C21 111.0(5) . . ?
C27 C26 C28 106.1(5) . . ?
C27 C26 C29 105.1(5) . . ?
C28 C26 C21 109.1(5) . . ?
C29 C26 C21 114.2(5) . . ?
C29 C26 C28 110.9(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C23 112.4(5) . . ?
C31 C30 C32 108.4(6) . . ?
C31 C30 C33 108.2(6) . . ?
C32 C30 C23 107.2(5) . . ?
C33 C30 C23 111.4(5) . . ?
C33 C30 C32 109.2(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C25 104.6(5) . . ?
C36 C34 C25 111.7(5) . . ?
C36 C34 C35 108.1(5) . . ?
C37 C34 C25 117.9(5) . . ?
C37 C34 C35 107.6(5) . . ?
C37 C34 C36 106.4(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38 124.8 . . ?
C39 C38 Tm1 79.5(3) . . ?
C42 C38 H38 124.8 . . ?
C42 C38 C39 110.4(5) . . ?
C42 C38 Tm1 74.2(3) . . ?
Tm1 C38 H38 113.4 . . ?
C38 C39 C43 120.5(5) . . ?
C38 C39 Tm1 69.5(3) . . ?
C40 C39 C38 106.4(5) . . ?
C40 C39 C43 132.4(5) . . ?
C40 C39 Tm1 75.4(3) . . ?
C43 C39 Tm1 127.4(4) . . ?
C39 C40 C47 132.0(5) . . ?
C39 C40 Tm1 74.5(3) . . ?
C41 C40 C39 106.1(5) . . ?
C41 C40 C47 117.7(5) . . ?
C41 C40 Tm1 69.1(3) . . ?
C47 C40 Tm1 138.1(4) . . ?
C40 C41 H41 124.6 . . ?
C40 C41 Tm1 80.2(3) . . ?
C42 C41 C40 110.8(5) . . ?
C42 C41 H41 124.6 . . ?
C42 C41 Tm1 74.1(3) . . ?
Tm1 C41 H41 113.0 . . ?
C38 C42 C41 106.2(5) . . ?
C38 C42 C51 128.3(5) . . ?
C38 C42 Tm1 75.0(3) . . ?
C41 C42 C51 124.8(5) . . ?
C41 C42 Tm1 74.8(3) . . ?
C51 C42 Tm1 122.5(4) . . ?
C39 C43 C44 110.9(5) . . ?
C45 C43 C39 113.7(5) . . ?
C45 C43 C44 107.3(5) . . ?
C45 C43 C46 110.9(5) . . ?
C46 C43 C39 108.5(5) . . ?
C46 C43 C44 105.3(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C40 110.7(5) . . ?
C48 C47 C50 107.1(5) . . ?
C49 C47 C40 119.3(5) . . ?
C49 C47 C48 105.4(5) . . ?
C49 C47 C50 108.9(5) . . ?
C50 C47 C40 104.9(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C42 111.2(5) . . ?
C52 C51 C53 109.5(6) . . ?
C53 C51 C42 110.1(5) . . ?
C54 C51 C42 108.9(5) . . ?
C54 C51 C52 107.9(5) . . ?
C54 C51 C53 109.2(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 126.4(6) . . ?
C56 C55 Tm2 72.6(3) . . ?
C59 C55 C56 105.3(5) . . ?
C59 C55 C60 127.9(6) . . ?
C59 C55 Tm2 73.4(3) . . ?
C60 C55 Tm2 124.5(4) . . ?
C55 C56 H56 124.5 . . ?
C55 C56 Tm2 75.8(3) . . ?
C57 C56 C55 111.1(6) . . ?
C57 C56 H56 124.5 . . ?
C57 C56 Tm2 76.1(3) . . ?
Tm2 C56 H56 115.4 . . ?
C56 C57 C58 106.5(5) . . ?
C56 C57 C64 119.0(6) . . ?
C56 C57 Tm2 72.6(3) . . ?
C58 C57 C64 133.3(6) . . ?
C58 C57 Tm2 74.2(3) . . ?
C64 C57 Tm2 127.7(4) . . ?
C57 C58 C68 133.7(6) . . ?
C57 C58 Tm2 74.0(4) . . ?
C59 C58 C57 105.8(6) . . ?
C59 C58 C68 120.4(6) . . ?
C59 C58 Tm2 72.7(3) . . ?
C68 C58 Tm2 119.0(4) . . ?
C55 C59 C58 111.2(6) . . ?
C55 C59 H59 124.4 . . ?
C55 C59 Tm2 75.7(4) . . ?
C58 C59 H59 124.4 . . ?
C58 C59 Tm2 75.4(3) . . ?
Tm2 C59 H59 116.2 . . ?
C61 C60 C55 110.6(6) . . ?
C61 C60 C62 109.4(6) . . ?
C61 C60 C63 109.7(6) . . ?
C62 C60 C55 109.7(5) . . ?
C62 C60 C63 109.3(6) . . ?
C63 C60 C55 108.2(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C64 C65 117.7(6) . . ?
C57 C64 C67 107.7(5) . . ?
C66 C64 C57 110.6(6) . . ?
C66 C64 C65 104.9(6) . . ?
C66 C64 C67 106.9(6) . . ?
C67 C64 C65 108.6(6) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C58 109.9(5) . . ?
C69 C68 C70 105.8(6) . . ?
C70 C68 C58 112.2(5) . . ?
C71 C68 C58 111.1(6) . . ?
C71 C68 C69 107.2(6) . . ?
C71 C68 C70 110.4(6) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 H72 124.9 . . ?
C73 C72 C76 110.3(6) . . ?
C73 C72 Tm3 74.1(3) . . ?
C76 C72 H72 124.9 . . ?
C76 C72 Tm3 76.1(3) . . ?
Tm3 C72 H72 116.7 . . ?
C72 C73 C77 126.3(6) . . ?
C72 C73 Tm3 74.5(3) . . ?
C74 C73 C72 106.0(5) . . ?
C74 C73 C77 127.1(6) . . ?
C74 C73 Tm3 74.1(3) . . ?
C77 C73 Tm3 123.6(4) . . ?
C73 C74 H74 124.5 . . ?
C73 C74 C75 111.0(6) . . ?
C73 C74 Tm3 74.8(3) . . ?
C75 C74 H74 124.5 . . ?
C75 C74 Tm3 77.2(3) . . ?
Tm3 C74 H74 115.2 . . ?
C74 C75 C76 106.3(6) . . ?
C74 C75 C81 120.2(6) . . ?
C74 C75 Tm3 71.5(3) . . ?
C76 C75 C81 133.2(6) . . ?
C76 C75 Tm3 73.8(3) . . ?
C81 C75 Tm3 124.6(4) . . ?
C72 C76 C75 106.5(5) . . ?
C72 C76 C85 118.4(5) . . ?
C72 C76 Tm3 72.6(3) . . ?
C75 C76 C85 133.5(6) . . ?
C75 C76 Tm3 74.9(3) . . ?
C85 C76 Tm3 128.2(4) . . ?
C73 C77 C78 107.6(5) . . ?
C79 C77 C73 110.4(6) . . ?
C79 C77 C78 109.1(6) . . ?
C79 C77 C80 109.9(5) . . ?
C80 C77 C73 111.2(5) . . ?
C80 C77 C78 108.5(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C75 111.5(5) . . ?
C82 C81 C84 109.7(6) . . ?
C83 C81 C75 110.0(6) . . ?
C83 C81 C82 106.6(6) . . ?
C83 C81 C84 105.8(6) . . ?
C84 C81 C75 112.8(5) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C76 107.2(5) . . ?
C87 C85 C76 110.1(5) . . ?
C87 C85 C86 106.6(5) . . ?
C87 C85 C88 107.5(5) . . ?
C88 C85 C76 115.1(5) . . ?
C88 C85 C86 110.1(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 H89 124.5 . . ?
C90 C89 C93 111.0(6) . . ?
C90 C89 Tm4 75.9(3) . . ?
C93 C89 H89 124.5 . . ?
C93 C89 Tm4 79.0(4) . . ?
Tm4 C89 H89 112.6 . . ?
C89 C90 C91 105.0(6) . . ?
C89 C90 C94 126.6(6) . . ?
C89 C90 Tm4 73.5(3) . . ?
C91 C90 C94 126.7(6) . . ?
C91 C90 Tm4 74.9(3) . . ?
C94 C90 Tm4 128.0(4) . . ?
C90 C91 H91 124.1 . . ?
C90 C91 Tm4 74.4(3) . . ?
C92 C91 C90 111.8(6) . . ?
C92 C91 H91 124.1 . . ?
C92 C91 Tm4 80.0(4) . . ?
Tm4 C91 H91 113.3 . . ?
C91 C92 C93 105.9(6) . . ?
C91 C92 C98 119.9(6) . . ?
C91 C92 Tm4 70.2(3) . . ?
C93 C92 C98 133.6(6) . . ?
C93 C92 Tm4 73.1(3) . . ?
C98 C92 Tm4 127.3(4) . . ?
C89 C93 C92 106.2(6) . . ?
C89 C93 C102 116.9(6) . . ?
C89 C93 Tm4 70.2(3) . . ?
C92 C93 C102 132.9(6) . . ?
C92 C93 Tm4 76.7(3) . . ?
C102 C93 Tm4 134.2(4) . . ?
C90 C94 C95 107.4(6) . . ?
C96 C94 C90 112.5(6) . . ?
C96 C94 C95 110.2(7) . . ?
C96 C94 C97 106.9(6) . . ?
C97 C94 C90 111.4(6) . . ?
C97 C94 C95 108.4(6) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C92 109.9(6) . . ?
C100 C98 C92 111.1(6) . . ?
C100 C98 C99 105.3(6) . . ?
C100 C98 C101 106.6(6) . . ?
C101 C98 C92 114.5(6) . . ?
C101 C98 C99 109.1(6) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10G 109.5 . . ?
C98 C100 H10H 109.5 . . ?
C98 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C103 C102 C93 106.0(6) . . ?
C104 C102 C93 112.0(5) . . ?
C104 C102 C103 106.5(6) . . ?
C104 C102 C105 106.3(6) . . ?
C105 C102 C93 115.2(6) . . ?
C105 C102 C103 110.5(6) . . ?
C102 C103 H10M 109.5 . . ?
C102 C103 H10N 109.5 . . ?
C102 C103 H10O 109.5 . . ?
H10M C103 H10N 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C102 C104 H10A 109.5 . . ?
C102 C104 H10B 109.5 . . ?
C102 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C102 C105 H10J 109.5 . . ?
C102 C105 H10K 109.5 . . ?
C102 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C107 C106 C111 126.2(6) . . ?
C107 C106 Tm4 73.6(3) . . ?
C110 C106 C107 105.0(6) . . ?
C110 C106 C111 125.2(5) . . ?
C110 C106 Tm4 73.6(3) . . ?
C111 C106 Tm4 134.2(4) . . ?
C106 C107 H107 124.6 . . ?
C106 C107 Tm4 75.6(3) . . ?
C108 C107 C106 110.8(6) . . ?
C108 C107 H107 124.6 . . ?
C108 C107 Tm4 77.2(4) . . ?
Tm4 C107 H107 114.5 . . ?
C107 C108 C109 106.4(6) . . ?
C107 C108 C115 120.1(6) . . ?
C107 C108 Tm4 72.4(3) . . ?
C109 C108 C115 133.3(6) . . ?
C109 C108 Tm4 73.8(3) . . ?
C115 C108 Tm4 123.1(4) . . ?
C108 C109 C119 133.2(6) . . ?
C108 C109 Tm4 75.6(3) . . ?
C110 C109 C108 107.2(6) . . ?
C110 C109 C119 118.2(6) . . ?
C110 C109 Tm4 73.1(3) . . ?
C119 C109 Tm4 126.7(4) . . ?
C106 C110 C109 110.6(6) . . ?
C106 C110 H110 124.7 . . ?
C106 C110 Tm4 75.8(3) . . ?
C109 C110 H110 124.7 . . ?
C109 C110 Tm4 76.3(3) . . ?
Tm4 C110 H110 115.0 . . ?
C106 C111 C112 113.4(5) . . ?
C106 C111 C113 107.0(5) . . ?
C106 C111 C114 112.1(5) . . ?
C113 C111 C112 107.9(6) . . ?
C113 C111 C114 107.1(6) . . ?
C114 C111 C112 109.1(6) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
C111 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C111 C114 H11D 109.5 . . ?
C111 C114 H11E 109.5 . . ?
C111 C114 H11F 109.5 . . ?
H11D C114 H11E 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C116 C115 C108 109.2(6) . . ?
C117 C115 C108 112.1(6) . . ?
C117 C115 C116 107.2(6) . . ?
C117 C115 C118 110.0(6) . . ?
C118 C115 C108 111.9(6) . . ?
C118 C115 C116 106.2(6) . . ?
C115 C116 H11P 109.5 . . ?
C115 C116 H11Q 109.5 . . ?
C115 C116 H11R 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
C115 C117 H11J 109.5 . . ?
C115 C117 H11K 109.5 . . ?
C115 C117 H11L 109.5 . . ?
H11J C117 H11K 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C115 C118 H11M 109.5 . . ?
C115 C118 H11N 109.5 . . ?
C115 C118 H11O 109.5 . . ?
H11M C118 H11N 109.5 . . ?
H11M C118 H11O 109.5 . . ?
H11N C118 H11O 109.5 . . ?
C109 C119 C121 107.0(5) . . ?
C120 C119 C109 116.9(6) . . ?
C120 C119 C121 108.9(5) . . ?
C120 C119 C122 106.0(6) . . ?
C122 C119 C109 111.9(5) . . ?
C122 C119 C121 105.5(6) . . ?
C119 C120 H12G 109.5 . . ?
C119 C120 H12H 109.5 . . ?
C119 C120 H12I 109.5 . . ?
H12G C120 H12H 109.5 . . ?
H12G C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
C119 C121 H12A 109.5 . . ?
C119 C121 H12B 109.5 . . ?
C119 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C119 C122 H12D 109.5 . . ?
C119 C122 H12E 109.5 . . ?
C119 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C3 O1 Tm1 139.9(4) . . ?
C3 O2 Tm3 122.9(4) . . ?
C1 O3 Tm1 140.5(4) . . ?
C1 O4 Tm2 119.5(4) . . ?
C2 O5 Tm2 107.0(3) . . ?
C2 O5 Tm3 118.4(3) . . ?
Tm3 O5 Tm2 128.48(16) . . ?
C4 O6 Tm2 119.0(4) . . ?
C11 O7 Tm2 87.1(3) . . ?
C11 O7 Tm3 84.9(3) . . ?
Tm2 O7 Tm3 106.34(14) . . ?
C11 O8 C13 119.6(5) . . ?
C11 O8 Tm3 86.8(3) . . ?
C13 O8 Tm3 113.9(3) . . ?
C11 O9 Tm2 90.2(4) . . ?
C12 O10 Tm3 135.3(4) . . ?
C12 O11 Tm4 133.9(4) . . ?
C14 O12 Tm4 133.0(4) . . ?
C21 Tm1 C25 29.75(17) . . ?
C22 Tm1 C21 30.62(17) . . ?
C22 Tm1 C25 49.70(18) . . ?
C22 Tm1 C39 150.17(18) . . ?
C22 Tm1 C40 137.68(18) . . ?
C23 Tm1 C21 51.23(18) . . ?
C23 Tm1 C22 30.88(18) . . ?
C23 Tm1 C24 31.24(17) . . ?
C23 Tm1 C25 50.86(17) . . ?
C23 Tm1 C38 154.53(18) . . ?
C23 Tm1 C39 123.58(18) . . ?
C23 Tm1 C40 106.94(18) . . ?
C23 Tm1 C41 118.07(18) . . ?
C23 Tm1 C42 148.39(18) . . ?
C24 Tm1 C21 50.01(18) . . ?
C24 Tm1 C22 50.25(19) . . ?
C24 Tm1 C25 30.14(17) . . ?
C24 Tm1 C38 140.39(18) . . ?
C24 Tm1 C39 119.45(18) . . ?
C24 Tm1 C40 92.04(18) . . ?
C24 Tm1 C41 91.18(18) . . ?
C38 Tm1 C21 152.62(17) . . ?
C38 Tm1 C22 169.04(18) . . ?
C38 Tm1 C25 139.85(17) . . ?
C38 Tm1 C39 31.01(16) . . ?
C38 Tm1 C40 50.54(17) . . ?
C39 Tm1 C21 168.39(16) . . ?
C39 Tm1 C25 138.77(17) . . ?
C39 Tm1 C40 30.13(15) . . ?
C40 Tm1 C21 138.28(17) . . ?
C40 Tm1 C25 108.67(17) . . ?
C41 Tm1 C21 120.55(17) . . ?
C41 Tm1 C22 140.47(18) . . ?
C41 Tm1 C25 93.31(18) . . ?
C41 Tm1 C38 50.49(17) . . ?
C41 Tm1 C39 50.32(16) . . ?
C41 Tm1 C40 30.64(16) . . ?
C42 Tm1 C21 126.06(17) . . ?
C42 Tm1 C22 156.57(18) . . ?
C42 Tm1 C24 118.57(18) . . ?
C42 Tm1 C25 109.24(17) . . ?
C42 Tm1 C38 30.80(16) . . ?
C42 Tm1 C39 51.31(17) . . ?
C42 Tm1 C40 51.34(18) . . ?
C42 Tm1 C41 31.16(17) . . ?
O1 Tm1 C21 105.99(15) . . ?
O1 Tm1 C22 81.15(16) . . ?
O1 Tm1 C23 87.67(16) . . ?
O1 Tm1 C24 118.64(16) . . ?
O1 Tm1 C25 130.84(16) . . ?
O1 Tm1 C38 89.12(15) . . ?
O1 Tm1 C39 83.12(15) . . ?
O1 Tm1 C40 108.04(15) . . ?
O1 Tm1 C41 133.35(15) . . ?
O1 Tm1 C42 119.07(16) . . ?
O3 Tm1 C21 81.18(16) . . ?
O3 Tm1 C22 90.49(17) . . ?
O3 Tm1 C23 121.11(17) . . ?
O3 Tm1 C24 131.09(17) . . ?
O3 Tm1 C25 104.16(16) . . ?
O3 Tm1 C38 81.76(16) . . ?
O3 Tm1 C39 108.80(15) . . ?
O3 Tm1 C40 131.83(15) . . ?
O3 Tm1 C41 115.27(16) . . ?
O3 Tm1 C42 85.10(16) . . ?
O3 Tm1 O1 72.84(13) . . ?
C55 Tm2 C11 99.57(18) . . ?
C55 Tm2 C57 52.71(18) . . ?
C55 Tm2 C58 52.65(19) . . ?
C56 Tm2 C11 130.61(18) . . ?
C56 Tm2 C55 31.60(18) . . ?
C56 Tm2 C57 31.36(18) . . ?
C56 Tm2 C58 52.0(2) . . ?
C56 Tm2 C59 51.1(2) . . ?
C57 Tm2 C11 143.63(19) . . ?
C57 Tm2 C58 31.8(2) . . ?
C58 Tm2 C11 114.47(19) . . ?
C59 Tm2 C11 91.79(18) . . ?
C59 Tm2 C55 30.89(18) . . ?
C59 Tm2 C57 52.08(19) . . ?
C59 Tm2 C58 31.83(17) . . ?
O4 Tm2 C11 122.46(16) . . ?
O4 Tm2 C55 135.28(16) . . ?
O4 Tm2 C56 106.43(16) . . ?
O4 Tm2 C57 82.80(16) . . ?
O4 Tm2 C58 92.89(16) . . ?
O4 Tm2 C59 124.63(16) . . ?
O4 Tm2 O5 69.29(13) . . ?
O4 Tm2 O6 76.57(14) . . ?
O4 Tm2 O7 133.88(14) . . ?
O4 Tm2 O9 110.25(14) . . ?
O5 Tm2 C11 66.50(15) . . ?
O5 Tm2 C55 150.86(16) . . ?
O5 Tm2 C56 147.13(18) . . ?
O5 Tm2 C57 149.05(16) . . ?
O5 Tm2 C58 155.91(17) . . ?
O5 Tm2 C59 158.06(16) . . ?
O5 Tm2 O6 65.80(14) . . ?
O5 Tm2 O7 65.11(13) . . ?
O5 Tm2 O9 79.86(13) . . ?
O6 Tm2 C11 114.47(17) . . ?
O6 Tm2 C55 100.94(17) . . ?
O6 Tm2 C56 81.42(18) . . ?
O6 Tm2 C57 95.57(18) . . ?
O6 Tm2 C58 127.34(18) . . ?
O6 Tm2 C59 130.57(17) . . ?
O6 Tm2 O7 90.75(14) . . ?
O7 Tm2 C11 27.99(15) . . ?
O7 Tm2 C55 90.39(17) . . ?
O7 Tm2 C56 115.34(16) . . ?
O7 Tm2 C57 143.10(16) . . ?
O7 Tm2 C58 127.91(17) . . ?
O7 Tm2 C59 97.40(16) . . ?
O9 Tm2 C11 28.05(15) . . ?
O9 Tm2 C55 99.73(17) . . ?
O9 Tm2 C56 129.28(17) . . ?
O9 Tm2 C57 123.84(18) . . ?
O9 Tm2 C58 92.04(17) . . ?
O9 Tm2 C59 79.15(17) . . ?
O9 Tm2 O6 140.27(14) . . ?
O9 Tm2 O7 55.54(13) . . ?
C72 Tm3 C11 119.34(17) . . ?
C72 Tm3 C75 51.31(19) . . ?
C72 Tm3 C76 31.24(18) . . ?
C72 Tm3 O7 119.20(15) . . ?
C72 Tm3 O8 95.01(15) . . ?
C73 Tm3 C11 150.47(17) . . ?
C73 Tm3 C72 31.36(17) . . ?
C73 Tm3 C75 52.05(19) . . ?
C73 Tm3 C76 52.33(18) . . ?
C73 Tm3 O7 142.39(15) . . ?
C73 Tm3 O8 126.00(15) . . ?
C74 Tm3 C11 143.23(18) . . ?
C74 Tm3 C72 50.86(19) . . ?
C74 Tm3 C73 31.02(18) . . ?
C74 Tm3 C75 31.21(18) . . ?
C74 Tm3 C76 51.53(18) . . ?
C74 Tm3 O7 120.96(16) . . ?
C74 Tm3 O8 136.41(15) . . ?
C75 Tm3 C11 112.33(19) . . ?
C75 Tm3 O7 92.41(16) . . ?
C76 Tm3 C11 100.53(18) . . ?
C76 Tm3 C75 31.28(18) . . ?
C76 Tm3 O7 91.34(16) . . ?
C76 Tm3 O8 85.04(15) . . ?
O2 Tm3 C11 129.30(14) . . ?
O2 Tm3 C72 110.71(16) . . ?
O2 Tm3 C73 80.16(15) . . ?
O2 Tm3 C74 76.93(16) . . ?
O2 Tm3 C75 104.40(17) . . ?
O2 Tm3 C76 127.84(16) . . ?
O2 Tm3 O5 68.58(13) . . ?
O2 Tm3 O7 126.32(12) . . ?
O2 Tm3 O8 146.59(12) . . ?
O5 Tm3 C11 62.29(15) . . ?
O5 Tm3 C72 174.96(17) . . ?
O5 Tm3 C73 146.40(16) . . ?
O5 Tm3 C74 124.70(16) . . ?
O5 Tm3 C75 123.73(17) . . ?
O5 Tm3 C76 145.26(17) . . ?
O5 Tm3 O7 59.92(12) . . ?
O5 Tm3 O8 87.59(12) . . ?
O7 Tm3 C11 25.15(13) . . ?
O8 Tm3 C11 27.41(13) . . ?
O8 Tm3 C75 108.35(16) . . ?
O8 Tm3 O7 46.66(12) . . ?
O10 Tm3 C11 79.35(16) . . ?
O10 Tm3 C72 86.19(17) . . ?
O10 Tm3 C73 96.84(17) . . ?
O10 Tm3 C74 127.80(17) . . ?
O10 Tm3 C75 136.83(17) . . ?
O10 Tm3 C76 107.63(17) . . ?
O10 Tm3 O2 97.02(14) . . ?
O10 Tm3 O5 98.85(14) . . ?
O10 Tm3 O7 104.45(14) . . ?
O10 Tm3 O8 62.75(14) . . ?
C89 Tm4 C90 30.58(18) . . ?
C89 Tm4 C91 49.7(2) . . ?
C89 Tm4 C92 50.07(19) . . ?
C89 Tm4 C93 30.84(18) . . ?
C89 Tm4 C106 94.2(2) . . ?
C89 Tm4 C107 94.2(2) . . ?
C89 Tm4 C108 120.9(2) . . ?
C89 Tm4 C109 143.2(2) . . ?
C89 Tm4 C110 122.0(2) . . ?
C90 Tm4 C91 30.76(18) . . ?
C90 Tm4 C92 50.69(19) . . ?
C90 Tm4 C93 51.1(2) . . ?
C90 Tm4 C106 110.7(2) . . ?
C90 Tm4 C107 121.8(2) . . ?
C90 Tm4 C108 150.9(2) . . ?
C90 Tm4 C109 158.46(19) . . ?
C91 Tm4 C92 29.80(18) . . ?
C91 Tm4 C93 49.7(2) . . ?
C91 Tm4 C106 140.99(19) . . ?
C91 Tm4 C108 154.06(19) . . ?
C91 Tm4 C109 167.06(19) . . ?
C93 Tm4 C92 30.18(18) . . ?
C106 Tm4 C92 138.69(19) . . ?
C106 Tm4 C93 108.5(2) . . ?
C106 Tm4 C108 51.09(19) . . ?
C106 Tm4 C109 51.05(19) . . ?
C107 Tm4 C91 141.6(2) . . ?
C107 Tm4 C92 119.9(2) . . ?
C107 Tm4 C93 93.1(2) . . ?
C107 Tm4 C106 30.84(17) . . ?
C107 Tm4 C108 30.38(19) . . ?
C107 Tm4 C109 50.2(2) . . ?
C108 Tm4 C92 124.3(2) . . ?
C108 Tm4 C93 108.5(2) . . ?
C109 Tm4 C92 149.8(2) . . ?
C109 Tm4 C93 139.0(2) . . ?
C109 Tm4 C108 30.59(18) . . ?
C110 Tm4 C90 127.86(19) . . ?
C110 Tm4 C91 154.66(19) . . ?
C110 Tm4 C92 169.0(2) . . ?
C110 Tm4 C93 138.9(2) . . ?
C110 Tm4 C106 30.56(18) . . ?
C110 Tm4 C107 49.95(19) . . ?
C110 Tm4 C108 50.34(19) . . ?
C110 Tm4 C109 30.60(17) . . ?
O11 Tm4 C89 107.45(17) . . ?
O11 Tm4 C90 79.91(17) . . ?
O11 Tm4 C91 83.79(17) . . ?
O11 Tm4 C92 112.26(17) . . ?
O11 Tm4 C93 129.97(17) . . ?
O11 Tm4 C106 96.50(16) . . ?
O11 Tm4 C107 125.29(16) . . ?
O11 Tm4 C108 120.79(17) . . ?
O11 Tm4 C109 90.31(16) . . ?
O11 Tm4 C110 76.48(17) . . ?
O12 Tm4 C89 129.98(17) . . ?
O12 Tm4 C90 112.16(18) . . ?
O12 Tm4 C91 83.29(17) . . ?
O12 Tm4 C92 81.05(17) . . ?
O12 Tm4 C93 108.05(18) . . ?
O12 Tm4 C106 135.23(17) . . ?
O12 Tm4 C107 123.13(18) . . ?
O12 Tm4 C108 93.01(18) . . ?
O12 Tm4 C109 84.27(17) . . ?
O12 Tm4 C110 107.85(17) . . ?
O12 Tm4 O11 78.82(15) . . ?
H12J C123 H12K 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
C124 C123 H12J 109.5 . . ?
C124 C123 H12K 109.5 . . ?
C124 C123 H12L 109.5 . . ?
C123 C124 H12M 108.9 . . ?
C123 C124 H12N 108.9 . . ?
H12M C124 H12N 107.7 . . ?
C125 C124 C123 113.2(16) . . ?
C125 C124 H12M 108.9 . . ?
C125 C124 H12N 108.9 . . ?
C124 C125 H12O 110.3 . . ?
C124 C125 H12P 110.3 . . ?
C124 C125 C126 107.2(16) . . ?
H12O C125 H12P 108.5 . . ?
C126 C125 H12O 110.3 . . ?
C126 C125 H12P 110.3 . . ?
C125 C126 H12Q 112.5 . . ?
C125 C126 H12R 112.5 . . ?
C125 C126 C127 96.3(15) . . ?
H12Q C126 H12R 110.0 . . ?
C127 C126 H12Q 112.5 . . ?
C127 C126 H12R 112.5 . . ?
C126 C127 H12S 109.5 . . ?
C126 C127 H12T 109.5 . . ?
C126 C127 H12U 109.5 . . ?
H12S C127 H12T 109.5 . . ?
H12S C127 H12U 109.5 . . ?
H12T C127 H12U 109.5 . . ?

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
C1 C2 C3 O1 -28.1(8) . . . . ?
C1 C2 C3 O2 151.5(5) . . . . ?
C1 C2 C4 C5 116.0(6) . . . . ?
C1 C2 C4 O6 -67.8(6) . . . . ?
C1 C2 O5 Tm2 50.0(4) . . . . ?
C1 C2 O5 Tm3 -155.2(3) . . . . ?
C2 C1 O3 Tm1 -33.4(9) . . . . ?
C2 C1 O4 Tm2 -3.8(6) . . . . ?
C2 C3 O1 Tm1 25.0(9) . . . . ?
C2 C3 O2 Tm3 -19.3(6) . . . . ?
C2 C4 C5 C6 -179.8(5) . . . . ?
C2 C4 C5 C10 0.7(9) . . . . ?
C2 C4 O6 Tm2 -6.4(6) . . . . ?
C3 C2 C4 C5 -12.3(8) . . . . ?
C3 C2 C4 O6 163.8(5) . . . . ?
C3 C2 O5 Tm2 172.2(3) . . . . ?
C3 C2 O5 Tm3 -33.0(5) . . . . ?
C4 C2 C3 O1 96.8(6) . . . . ?
C4 C2 C3 O2 -83.6(6) . . . . ?
C4 C2 O5 Tm2 -61.7(4) . . . . ?
C4 C2 O5 Tm3 93.1(4) . . . . ?
C4 C5 C6 C7 -179.1(6) . . . . ?
C4 C5 C10 C9 180.0(6) . . . . ?
C5 C4 O6 Tm2 170.2(4) . . . . ?
C5 C6 C7 C8 -1.4(10) . . . . ?
C6 C5 C10 C9 0.5(9) . . . . ?
C6 C7 C8 C9 1.4(11) . . . . ?
C7 C8 C9 C10 -0.5(11) . . . . ?
C8 C9 C10 C5 -0.5(10) . . . . ?
C10 C5 C6 C7 0.4(9) . . . . ?
C12 C13 C14 C15 177.6(5) . . . . ?
C12 C13 C14 O12 -0.2(9) . . . . ?
C12 C13 O8 C11 -104.3(6) . . . . ?
C12 C13 O8 Tm3 -3.8(5) . . . . ?
C13 C12 O10 Tm3 -4.0(8) . . . . ?
C13 C12 O11 Tm4 1.8(8) . . . . ?
C13 C14 C15 C16 40.9(9) . . . . ?
C13 C14 C15 C20 -141.7(6) . . . . ?
C13 C14 O12 Tm4 -17.6(8) . . . . ?
C14 C13 O8 C11 73.2(7) . . . . ?
C14 C13 O8 Tm3 173.6(4) . . . . ?
C14 C15 C16 C17 179.4(6) . . . . ?
C14 C15 C20 C19 179.2(6) . . . . ?
C15 C14 O12 Tm4 164.6(4) . . . . ?
C15 C16 C17 C18 1.4(11) . . . . ?
C16 C15 C20 C19 -3.3(10) . . . . ?
C16 C17 C18 C19 -3.4(12) . . . . ?
C17 C18 C19 C20 2.0(12) . . . . ?
C18 C19 C20 C15 1.4(11) . . . . ?
C20 C15 C16 C17 1.9(10) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C21 C22 C23 C30 -162.4(5) . . . . ?
C21 C22 C23 Tm1 72.0(4) . . . . ?
C21 C25 C34 C35 -84.0(8) . . . . ?
C21 C25 C34 C36 159.3(7) . . . . ?
C21 C25 C34 C37 35.5(10) . . . . ?
C22 C21 C25 C24 -2.1(6) . . . . ?
C22 C21 C25 C34 156.9(6) . . . . ?
C22 C21 C25 Tm1 -63.1(4) . . . . ?
C22 C21 C26 C27 14.3(8) . . . . ?
C22 C21 C26 C28 -102.3(6) . . . . ?
C22 C21 C26 C29 132.9(6) . . . . ?
C22 C23 C24 C25 -2.8(7) . . . . ?
C22 C23 C24 Tm1 71.0(4) . . . . ?
C22 C23 C30 C31 -41.1(9) . . . . ?
C22 C23 C30 C32 77.8(7) . . . . ?
C22 C23 C30 C33 -162.8(6) . . . . ?
C23 C24 C25 C21 3.1(7) . . . . ?
C23 C24 C25 C34 -159.8(5) . . . . ?
C23 C24 C25 Tm1 68.2(4) . . . . ?
C24 C23 C30 C31 158.0(6) . . . . ?
C24 C23 C30 C32 -83.1(7) . . . . ?
C24 C23 C30 C33 36.3(8) . . . . ?
C24 C25 C34 C35 73.4(7) . . . . ?
C24 C25 C34 C36 -43.4(8) . . . . ?
C24 C25 C34 C37 -167.1(6) . . . . ?
C25 C21 C22 C23 0.4(7) . . . . ?
C25 C21 C22 Tm1 67.6(4) . . . . ?
C25 C21 C26 C27 -179.6(6) . . . . ?
C25 C21 C26 C28 63.8(9) . . . . ?
C25 C21 C26 C29 -60.9(8) . . . . ?
C26 C21 C22 C23 169.8(5) . . . . ?
C26 C21 C22 Tm1 -122.9(5) . . . . ?
C26 C21 C25 C24 -169.7(6) . . . . ?
C26 C21 C25 C34 -10.7(11) . . . . ?
C26 C21 C25 Tm1 129.3(7) . . . . ?
C30 C23 C24 C25 161.3(6) . . . . ?
C30 C23 C24 Tm1 -124.9(6) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C38 C39 C40 C47 154.9(6) . . . . ?
C38 C39 C40 Tm1 -63.0(4) . . . . ?
C38 C39 C43 C44 10.5(7) . . . . ?
C38 C39 C43 C45 131.4(6) . . . . ?
C38 C39 C43 C46 -104.7(6) . . . . ?
C38 C42 C51 C52 -125.0(7) . . . . ?
C38 C42 C51 C53 -3.4(9) . . . . ?
C38 C42 C51 C54 116.3(7) . . . . ?
C39 C38 C42 C41 3.3(7) . . . . ?
C39 C38 C42 C51 -168.1(6) . . . . ?
C39 C38 C42 Tm1 72.1(4) . . . . ?
C39 C40 C41 C42 2.8(7) . . . . ?
C39 C40 C41 Tm1 -66.0(4) . . . . ?
C39 C40 C47 C48 162.0(6) . . . . ?
C39 C40 C47 C49 39.4(9) . . . . ?
C39 C40 C47 C50 -82.8(7) . . . . ?
C40 C39 C43 C44 178.6(6) . . . . ?
C40 C39 C43 C45 -60.5(8) . . . . ?
C40 C39 C43 C46 63.4(8) . . . . ?
C40 C41 C42 C38 -3.8(7) . . . . ?
C40 C41 C42 C51 168.0(5) . . . . ?
C40 C41 C42 Tm1 -72.7(4) . . . . ?
C41 C40 C47 C48 -44.7(7) . . . . ?
C41 C40 C47 C49 -167.3(5) . . . . ?
C41 C40 C47 C50 70.5(6) . . . . ?
C41 C42 C51 C52 65.1(8) . . . . ?
C41 C42 C51 C53 -173.3(6) . . . . ?
C41 C42 C51 C54 -53.6(8) . . . . ?
C42 C38 C39 C40 -1.7(7) . . . . ?
C42 C38 C39 C43 169.2(5) . . . . ?
C42 C38 C39 Tm1 -68.6(4) . . . . ?
C43 C39 C40 C41 -170.0(6) . . . . ?
C43 C39 C40 C47 -14.4(11) . . . . ?
C43 C39 C40 Tm1 127.7(6) . . . . ?
C47 C40 C41 C42 -156.9(5) . . . . ?
C47 C40 C41 Tm1 134.4(5) . . . . ?
C55 C56 C57 C58 1.5(7) . . . . ?
C55 C56 C57 C64 -167.5(5) . . . . ?
C55 C56 C57 Tm2 68.5(4) . . . . ?
C56 C55 C59 C58 1.7(7) . . . . ?
C56 C55 C59 Tm2 -66.1(4) . . . . ?
C56 C55 C60 C61 165.8(6) . . . . ?
C56 C55 C60 C62 45.1(9) . . . . ?
C56 C55 C60 C63 -74.1(8) . . . . ?
C56 C57 C58 C59 -0.4(7) . . . . ?
C56 C57 C58 C68 -179.1(6) . . . . ?
C56 C57 C58 Tm2 65.9(4) . . . . ?
C56 C57 C64 C65 -153.7(6) . . . . ?
C56 C57 C64 C66 -33.3(8) . . . . ?
C56 C57 C64 C67 83.3(8) . . . . ?
C57 C58 C59 C55 -0.9(7) . . . . ?
C57 C58 C59 Tm2 67.1(4) . . . . ?
C57 C58 C68 C69 178.4(7) . . . . ?
C57 C58 C68 C70 -64.2(9) . . . . ?
C57 C58 C68 C71 59.9(9) . . . . ?
C58 C57 C64 C65 40.8(10) . . . . ?
C58 C57 C64 C66 161.3(7) . . . . ?
C58 C57 C64 C67 -82.2(9) . . . . ?
C59 C55 C56 C57 -2.0(7) . . . . ?
C59 C55 C56 Tm2 66.7(4) . . . . ?
C59 C55 C60 C61 -22.9(9) . . . . ?
C59 C55 C60 C62 -143.6(7) . . . . ?
C59 C55 C60 C63 97.2(8) . . . . ?
C59 C58 C68 C69 -0.2(8) . . . . ?
C59 C58 C68 C70 117.2(7) . . . . ?
C59 C58 C68 C71 -118.7(6) . . . . ?
C60 C55 C56 C57 170.9(6) . . . . ?
C60 C55 C56 Tm2 -120.4(6) . . . . ?
C60 C55 C59 C58 -171.0(6) . . . . ?
C60 C55 C59 Tm2 121.1(6) . . . . ?
C64 C57 C58 C59 166.3(6) . . . . ?
C64 C57 C58 C68 -12.4(12) . . . . ?
C64 C57 C58 Tm2 -127.4(7) . . . . ?
C68 C58 C59 C55 178.1(5) . . . . ?
C68 C58 C59 Tm2 -113.9(5) . . . . ?
C72 C73 C74 C75 -1.3(7) . . . . ?
C72 C73 C74 Tm3 68.3(4) . . . . ?
C72 C73 C77 C78 56.2(8) . . . . ?
C72 C73 C77 C79 175.2(6) . . . . ?
C72 C73 C77 C80 -62.5(7) . . . . ?
C72 C76 C85 C86 -85.1(7) . . . . ?
C72 C76 C85 C87 30.5(7) . . . . ?
C72 C76 C85 C88 152.0(5) . . . . ?
C73 C72 C76 C75 0.9(6) . . . . ?
C73 C72 C76 C85 168.5(5) . . . . ?
C73 C72 C76 Tm3 -66.9(4) . . . . ?
C73 C74 C75 C76 1.8(7) . . . . ?
C73 C74 C75 C81 -172.0(5) . . . . ?
C73 C74 C75 Tm3 68.0(4) . . . . ?
C74 C73 C77 C78 -113.3(7) . . . . ?
C74 C73 C77 C79 5.7(8) . . . . ?
C74 C73 C77 C80 128.0(6) . . . . ?
C74 C75 C76 C72 -1.6(6) . . . . ?
C74 C75 C76 C85 -166.5(6) . . . . ?
C74 C75 C76 Tm3 64.6(4) . . . . ?
C74 C75 C81 C82 118.8(6) . . . . ?
C74 C75 C81 C83 0.7(8) . . . . ?
C74 C75 C81 C84 -117.2(6) . . . . ?
C75 C76 C85 C86 78.4(8) . . . . ?
C75 C76 C85 C87 -166.1(6) . . . . ?
C75 C76 C85 C88 -44.5(9) . . . . ?
C76 C72 C73 C74 0.2(6) . . . . ?
C76 C72 C73 C77 -171.1(5) . . . . ?
C76 C72 C73 Tm3 68.2(4) . . . . ?
C76 C75 C81 C82 -53.1(9) . . . . ?
C76 C75 C81 C83 -171.2(6) . . . . ?
C76 C75 C81 C84 70.9(8) . . . . ?
C77 C73 C74 C75 170.0(5) . . . . ?
C77 C73 C74 Tm3 -120.5(6) . . . . ?
C81 C75 C76 C72 171.1(6) . . . . ?
C81 C75 C76 C85 6.2(11) . . . . ?
C81 C75 C76 Tm3 -122.6(7) . . . . ?
C89 C90 C91 C92 -4.2(7) . . . . ?
C89 C90 C91 Tm4 67.9(4) . . . . ?
C89 C90 C94 C95 57.2(9) . . . . ?
C89 C90 C94 C96 -64.2(8) . . . . ?
C89 C90 C94 C97 175.8(6) . . . . ?
C89 C93 C102 C103 -75.6(7) . . . . ?
C89 C93 C102 C104 40.2(9) . . . . ?
C89 C93 C102 C105 161.9(6) . . . . ?
C90 C89 C93 C92 -1.1(7) . . . . ?
C90 C89 C93 C102 159.5(6) . . . . ?
C90 C89 C93 Tm4 -70.1(4) . . . . ?
C90 C91 C92 C93 3.6(7) . . . . ?
C90 C91 C92 C98 -169.0(5) . . . . ?
C90 C91 C92 Tm4 68.6(4) . . . . ?
C91 C90 C94 C95 -105.4(8) . . . . ?
C91 C90 C94 C96 133.1(7) . . . . ?
C91 C90 C94 C97 13.1(9) . . . . ?
C91 C92 C93 C89 -1.5(7) . . . . ?
C91 C92 C93 C102 -157.6(7) . . . . ?
C91 C92 C93 Tm4 63.0(4) . . . . ?
C91 C92 C98 C99 111.2(7) . . . . ?
C91 C92 C98 C100 -5.0(8) . . . . ?
C91 C92 C98 C101 -125.7(7) . . . . ?
C92 C93 C102 C103 78.6(9) . . . . ?
C92 C93 C102 C104 -165.6(7) . . . . ?
C92 C93 C102 C105 -43.9(11) . . . . ?
C93 C89 C90 C91 3.2(7) . . . . ?
C93 C89 C90 C94 -162.5(6) . . . . ?
C93 C89 C90 Tm4 72.1(4) . . . . ?
C93 C92 C98 C99 -59.0(10) . . . . ?
C93 C92 C98 C100 -175.1(7) . . . . ?
C93 C92 C98 C101 64.1(10) . . . . ?
C94 C90 C91 C92 161.4(6) . . . . ?
C94 C90 C91 Tm4 -126.4(6) . . . . ?
C98 C92 C93 C89 169.7(7) . . . . ?
C98 C92 C93 C102 13.5(13) . . . . ?
C98 C92 C93 Tm4 -125.9(7) . . . . ?
C106 C107 C108 C109 2.4(7) . . . . ?
C106 C107 C108 C115 -172.5(5) . . . . ?
C106 C107 C108 Tm4 68.9(4) . . . . ?
C107 C106 C110 C109 1.7(6) . . . . ?
C107 C106 C110 Tm4 -67.4(4) . . . . ?
C107 C106 C111 C112 51.5(8) . . . . ?
C107 C106 C111 C113 -67.3(8) . . . . ?
C107 C106 C111 C114 175.5(6) . . . . ?
C107 C108 C109 C110 -1.3(6) . . . . ?
C107 C108 C109 C119 -167.1(6) . . . . ?
C107 C108 C109 Tm4 65.6(4) . . . . ?
C107 C108 C115 C116 7.1(8) . . . . ?
C107 C108 C115 C117 -111.5(7) . . . . ?
C107 C108 C115 C118 124.4(7) . . . . ?
C108 C109 C110 C106 -0.3(6) . . . . ?
C108 C109 C110 Tm4 68.6(4) . . . . ?
C108 C109 C119 C120 -44.4(9) . . . . ?
C108 C109 C119 C121 78.0(8) . . . . ?
C108 C109 C119 C122 -166.9(6) . . . . ?
C109 C108 C115 C116 -166.3(7) . . . . ?
C109 C108 C115 C117 75.2(9) . . . . ?
C109 C108 C115 C118 -49.0(10) . . . . ?
C110 C106 C107 C108 -2.5(7) . . . . ?
C110 C106 C107 Tm4 67.4(4) . . . . ?
C110 C106 C111 C112 -153.2(6) . . . . ?
C110 C106 C111 C113 88.0(7) . . . . ?
C110 C106 C111 C114 -29.2(8) . . . . ?
C110 C109 C119 C120 151.0(6) . . . . ?
C110 C109 C119 C121 -86.6(7) . . . . ?
C110 C109 C119 C122 28.5(8) . . . . ?
C111 C106 C107 C108 156.8(6) . . . . ?
C111 C106 C107 Tm4 -133.3(6) . . . . ?
C111 C106 C110 C109 -157.9(5) . . . . ?
C111 C106 C110 Tm4 133.0(6) . . . . ?
C115 C108 C109 C110 172.7(6) . . . . ?
C115 C108 C109 C119 6.9(12) . . . . ?
C115 C108 C109 Tm4 -120.4(7) . . . . ?
C119 C109 C110 C106 168.0(5) . . . . ?
C119 C109 C110 Tm4 -123.1(5) . . . . ?
O1 C3 O2 Tm3 160.3(4) . . . . ?
O2 C3 O1 Tm1 -154.5(4) . . . . ?
O3 C1 C2 C3 31.4(7) . . . . ?
O3 C1 C2 C4 -100.2(6) . . . . ?
O3 C1 C2 O5 150.1(5) . . . . ?
O3 C1 O4 Tm2 173.3(4) . . . . ?
O4 C1 C2 C3 -151.4(5) . . . . ?
O4 C1 C2 C4 77.0(6) . . . . ?
O4 C1 C2 O5 -32.6(6) . . . . ?
O4 C1 O3 Tm1 149.7(5) . . . . ?
O5 C2 C3 O1 -147.0(5) . . . . ?
O5 C2 C3 O2 32.5(6) . . . . ?
O5 C2 C4 C5 -130.9(6) . . . . ?
O5 C2 C4 O6 45.3(6) . . . . ?
O6 C4 C5 C6 4.3(8) . . . . ?
O6 C4 C5 C10 -175.2(5) . . . . ?
O7 C11 O8 C13 169.9(5) . . . . ?
O7 C11 O8 Tm3 54.1(4) . . . . ?
O7 C11 O9 Tm2 -16.4(6) . . . . ?
O8 C11 O7 Tm2 -158.6(4) . . . . ?
O8 C11 O7 Tm3 -51.9(4) . . . . ?
O8 C11 O9 Tm2 157.5(5) . . . . ?
O8 C13 C14 C15 0.6(8) . . . . ?
O8 C13 C14 O12 -177.1(5) . . . . ?
O9 C11 O7 Tm2 16.0(6) . . . . ?
O9 C11 O7 Tm3 122.7(6) . . . . ?
O9 C11 O8 C13 -4.7(8) . . . . ?
O9 C11 O8 Tm3 -120.5(5) . . . . ?
O10 C12 C13 C14 -172.4(5) . . . . ?
O10 C12 C13 O8 4.8(7) . . . . ?
O10 C12 O11 Tm4 -177.9(3) . . . . ?
O11 C12 C13 C14 7.9(9) . . . . ?
O11 C12 C13 O8 -174.9(5) . . . . ?
O11 C12 O10 Tm3 175.7(3) . . . . ?
O12 C14 C15 C16 -141.3(6) . . . . ?
O12 C14 C15 C20 36.2(8) . . . . ?
Tm1 C21 C22 C23 -67.2(4) . . . . ?
Tm1 C21 C25 C24 61.0(4) . . . . ?
Tm1 C21 C25 C34 -140.0(7) . . . . ?
Tm1 C21 C26 C27 -72.2(7) . . . . ?
Tm1 C21 C26 C28 171.2(4) . . . . ?
Tm1 C21 C26 C29 46.4(7) . . . . ?
Tm1 C22 C23 C24 -70.6(4) . . . . ?
Tm1 C22 C23 C30 125.5(6) . . . . ?
Tm1 C23 C24 C25 -73.8(4) . . . . ?
Tm1 C23 C30 C31 59.5(7) . . . . ?
Tm1 C23 C30 C32 178.4(4) . . . . ?
Tm1 C23 C30 C33 -62.2(7) . . . . ?
Tm1 C24 C25 C21 -65.1(4) . . . . ?
Tm1 C24 C25 C34 132.0(5) . . . . ?
Tm1 C25 C34 C35 159.6(5) . . . . ?
Tm1 C25 C34 C36 42.9(8) . . . . ?
Tm1 C25 C34 C37 -80.9(8) . . . . ?
Tm1 C38 C39 C40 67.0(4) . . . . ?
Tm1 C38 C39 C43 -122.1(5) . . . . ?
Tm1 C38 C42 C41 -68.8(4) . . . . ?
Tm1 C38 C42 C51 119.8(6) . . . . ?
Tm1 C39 C40 C41 62.3(4) . . . . ?
Tm1 C39 C40 C47 -142.1(6) . . . . ?
Tm1 C39 C43 C44 -76.0(6) . . . . ?
Tm1 C39 C43 C45 45.0(7) . . . . ?
Tm1 C39 C43 C46 168.9(4) . . . . ?
Tm1 C40 C41 C42 68.7(4) . . . . ?
Tm1 C40 C47 C48 44.3(8) . . . . ?
Tm1 C40 C47 C49 -78.2(7) . . . . ?
Tm1 C40 C47 C50 159.6(4) . . . . ?
Tm1 C41 C42 C38 69.0(4) . . . . ?
Tm1 C41 C42 C51 -119.3(6) . . . . ?
Tm1 C42 C51 C52 -28.5(7) . . . . ?
Tm1 C42 C51 C53 93.0(6) . . . . ?
Tm1 C42 C51 C54 -147.2(5) . . . . ?
Tm2 C11 O7 Tm3 106.70(13) . . . . ?
Tm2 C11 O8 C13 93.5(13) . . . . ?
Tm2 C11 O8 Tm3 -22.3(13) . . . . ?
Tm2 C55 C56 C57 -68.7(4) . . . . ?
Tm2 C55 C59 C58 67.8(4) . . . . ?
Tm2 C55 C60 C61 72.6(7) . . . . ?
Tm2 C55 C60 C62 -48.1(7) . . . . ?
Tm2 C55 C60 C63 -167.3(5) . . . . ?
Tm2 C56 C57 C58 -67.0(4) . . . . ?
Tm2 C56 C57 C64 124.0(5) . . . . ?
Tm2 C57 C58 C59 -66.3(4) . . . . ?
Tm2 C57 C58 C68 115.0(7) . . . . ?
Tm2 C57 C64 C65 -64.0(8) . . . . ?
Tm2 C57 C64 C66 56.5(8) . . . . ?
Tm2 C57 C64 C67 173.0(5) . . . . ?
Tm2 C58 C59 C55 -68.0(5) . . . . ?
Tm2 C58 C68 C69 -86.3(6) . . . . ?
Tm2 C58 C68 C70 31.1(7) . . . . ?
Tm2 C58 C68 C71 155.2(4) . . . . ?
Tm3 C11 O7 Tm2 -106.70(13) . . . . ?
Tm3 C11 O8 C13 115.8(4) . . . . ?
Tm3 C11 O9 Tm2 74.1(4) . . . . ?
Tm3 C72 C73 C74 -68.0(4) . . . . ?
Tm3 C72 C73 C77 120.6(6) . . . . ?
Tm3 C72 C76 C75 67.8(4) . . . . ?
Tm3 C72 C76 C85 -124.6(5) . . . . ?
Tm3 C73 C74 C75 -69.6(4) . . . . ?
Tm3 C73 C77 C78 151.4(5) . . . . ?
Tm3 C73 C77 C79 -89.6(6) . . . . ?
Tm3 C73 C77 C80 32.7(7) . . . . ?
Tm3 C74 C75 C76 -66.2(4) . . . . ?
Tm3 C74 C75 C81 120.0(5) . . . . ?
Tm3 C75 C76 C72 -66.3(4) . . . . ?
Tm3 C75 C76 C85 128.9(7) . . . . ?
Tm3 C75 C81 C82 -153.7(5) . . . . ?
Tm3 C75 C81 C83 88.2(6) . . . . ?
Tm3 C75 C81 C84 -29.7(8) . . . . ?
Tm3 C76 C85 C86 -174.7(4) . . . . ?
Tm3 C76 C85 C87 -59.2(7) . . . . ?
Tm3 C76 C85 C88 62.4(7) . . . . ?
Tm4 C89 C90 C91 -68.9(4) . . . . ?
Tm4 C89 C90 C94 125.5(6) . . . . ?
Tm4 C89 C93 C92 69.0(4) . . . . ?
Tm4 C89 C93 C102 -130.5(5) . . . . ?
Tm4 C90 C91 C92 -72.2(4) . . . . ?
Tm4 C90 C94 C95 154.8(5) . . . . ?
Tm4 C90 C94 C96 33.3(8) . . . . ?
Tm4 C90 C94 C97 -86.7(7) . . . . ?
Tm4 C91 C92 C93 -65.0(4) . . . . ?
Tm4 C91 C92 C98 122.4(5) . . . . ?
Tm4 C92 C93 C89 -64.5(4) . . . . ?
Tm4 C92 C93 C102 139.4(8) . . . . ?
Tm4 C92 C98 C99 -161.8(5) . . . . ?
Tm4 C92 C98 C100 82.0(7) . . . . ?
Tm4 C92 C98 C101 -38.7(8) . . . . ?
Tm4 C93 C102 C103 -163.5(5) . . . . ?
Tm4 C93 C102 C104 -47.8(9) . . . . ?
Tm4 C93 C102 C105 74.0(8) . . . . ?
Tm4 C106 C107 C108 -70.0(4) . . . . ?
Tm4 C106 C110 C109 69.1(4) . . . . ?
Tm4 C106 C111 C112 -51.4(8) . . . . ?
Tm4 C106 C111 C113 -170.2(5) . . . . ?
Tm4 C106 C111 C114 72.6(7) . . . . ?
Tm4 C107 C108 C109 -66.5(4) . . . . ?
Tm4 C107 C108 C115 118.6(5) . . . . ?
Tm4 C108 C109 C110 -66.9(4) . . . . ?
Tm4 C108 C109 C119 127.3(7) . . . . ?
Tm4 C108 C115 C116 94.8(6) . . . . ?
Tm4 C108 C115 C117 -23.8(8) . . . . ?
Tm4 C108 C115 C118 -147.9(5) . . . . ?
Tm4 C109 C110 C106 -68.9(4) . . . . ?
Tm4 C109 C119 C120 61.6(7) . . . . ?
Tm4 C109 C119 C121 -176.0(4) . . . . ?
Tm4 C109 C119 C122 -60.9(7) . . . . ?
C123 C124 C125 C126 176.5(16) . . . . ?
C124 C125 C126 C127 171.7(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2118422'
loop_
_audit_author_name
_audit_author_address
'Thomas Simler'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C109 H177 O6 Tm3'
_chemical_formula_sum            'C109 H177 O6 Tm3'
_chemical_formula_weight         2090.29
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   29.457(2)
_cell_length_b                   16.1306(12)
_cell_length_c                   46.333(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.969(5)
_cell_angle_gamma                90
_cell_volume                     21166(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.873
_cell_measurement_theta_min      2.176
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.9101.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8688
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            142322
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         1.608
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17506
_reflns_number_total             24372
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.382
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         24372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+93.6164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0784
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C27(H27), C29(H29), C44(H44), C46(H46), C61(H61), C63(H63),
 C78(H78), C80(H80), C95(H95), C97(H97)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,
 H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C99(H99A,H99B,H99C), C100(H10A,H10B,
 H10C), C101(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L),
 C105(H10M,H10N,H10O), C107(H10P,H10Q,H10R), C108(H10S,H10T,H10U), C109(H10V,
 H10W,H10X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.38185(2) 0.78113(2) 0.44172(2) 0.02082(5) Uani 1 1 d . . . . .
Tm2 Tm 0.10376(2) 0.72996(2) 0.30460(2) 0.01956(5) Uani 1 1 d . . . . .
Tm3 Tm 0.22869(2) 0.34592(2) 0.36396(2) 0.01948(5) Uani 1 1 d . . . . .
O1 O 0.36898(10) 0.74848(18) 0.39181(7) 0.0280(7) Uani 1 1 d . . . . .
O2 O 0.31051(9) 0.73112(17) 0.41217(6) 0.0251(6) Uani 1 1 d . . . . .
O3 O 0.17188(10) 0.72267(17) 0.34418(6) 0.0248(6) Uani 1 1 d . . . . .
O4 O 0.14348(10) 0.60711(17) 0.31929(6) 0.0254(7) Uani 1 1 d . . . . .
O5 O 0.18646(9) 0.46670(16) 0.35034(6) 0.0205(6) Uani 1 1 d . . . . .
O6 O 0.26367(9) 0.47689(17) 0.37034(6) 0.0235(6) Uani 1 1 d . . . . .
C1 C 0.32698(14) 0.7245(2) 0.38971(9) 0.0216(9) Uani 1 1 d . . . . .
C2 C 0.29996(14) 0.6848(2) 0.36123(9) 0.0225(9) Uani 1 1 d . . . . .
C3 C 0.32124(16) 0.6899(3) 0.33533(10) 0.0319(11) Uani 1 1 d . . . . .
H3A H 0.298776 0.668102 0.317206 0.048 Uiso 1 1 calc R U . . .
H3B H 0.350331 0.656990 0.339826 0.048 Uiso 1 1 calc R U . . .
H3C H 0.328509 0.747795 0.332047 0.048 Uiso 1 1 calc R U . . .
C4 C 0.26079(14) 0.6453(2) 0.35943(9) 0.0208(9) Uani 1 1 d . . . . .
C5 C 0.22122(13) 0.6016(2) 0.35397(8) 0.0161(8) Uani 1 1 d . . . . .
C6 C 0.17561(14) 0.6454(2) 0.33858(9) 0.0216(9) Uani 1 1 d . . . . .
C7 C 0.22385(14) 0.5100(2) 0.35854(8) 0.0184(8) Uani 1 1 d . . . . .
C8 C 0.37254(15) 0.9279(3) 0.46874(10) 0.0257(10) Uani 1 1 d . . . . .
C9 C 0.41429(15) 0.9307(3) 0.45863(9) 0.0242(9) Uani 1 1 d . . . . .
H9 H 0.445550 0.932377 0.471513 0.029 Uiso 1 1 calc R U . . .
C10 C 0.40282(15) 0.9307(3) 0.42706(10) 0.0252(9) Uani 1 1 d . . . . .
C11 C 0.35317(15) 0.9240(3) 0.41730(9) 0.0243(9) Uani 1 1 d . . . . .
H11 H 0.335330 0.920391 0.396863 0.029 Uiso 1 1 calc R U . . .
C12 C 0.33331(15) 0.9232(2) 0.44201(10) 0.0243(9) Uani 1 1 d . . . . .
C13 C 0.37668(16) 0.9563(3) 0.50131(10) 0.0294(10) Uani 1 1 d . . . . .
C14 C 0.37640(19) 1.0522(3) 0.50088(12) 0.0416(13) Uani 1 1 d . . . . .
H14A H 0.346055 1.071897 0.488072 0.062 Uiso 1 1 calc R U . . .
H14B H 0.401991 1.072251 0.492956 0.062 Uiso 1 1 calc R U . . .
H14C H 0.380963 1.073112 0.521336 0.062 Uiso 1 1 calc R U . . .
C15 C 0.42401(19) 0.9293(3) 0.52300(10) 0.0444(13) Uani 1 1 d . . . . .
H15A H 0.450102 0.949832 0.515658 0.067 Uiso 1 1 calc R U . . .
H15B H 0.425343 0.868601 0.524142 0.067 Uiso 1 1 calc R U . . .
H15C H 0.426697 0.952140 0.542992 0.067 Uiso 1 1 calc R U . . .
C16 C 0.33846(19) 0.9265(3) 0.51554(11) 0.0395(12) Uani 1 1 d . . . . .
H16A H 0.339463 0.865911 0.517076 0.059 Uiso 1 1 calc R U . . .
H16B H 0.307397 0.943916 0.503022 0.059 Uiso 1 1 calc R U . . .
H16C H 0.344041 0.950652 0.535619 0.059 Uiso 1 1 calc R U . . .
C17 C 0.43615(16) 0.9520(3) 0.40804(10) 0.0289(10) Uani 1 1 d . . . . .
C18 C 0.44589(19) 1.0453(3) 0.41194(12) 0.0437(13) Uani 1 1 d . . . . .
H18A H 0.460417 1.057611 0.433189 0.066 Uiso 1 1 calc R U . . .
H18B H 0.416122 1.075852 0.404956 0.066 Uiso 1 1 calc R U . . .
H18C H 0.467353 1.062031 0.400158 0.066 Uiso 1 1 calc R U . . .
C19 C 0.48297(17) 0.9052(3) 0.41911(12) 0.0457(14) Uani 1 1 d . . . . .
H19A H 0.477148 0.845462 0.416612 0.069 Uiso 1 1 calc R U . . .
H19B H 0.497244 0.917667 0.440381 0.069 Uiso 1 1 calc R U . . .
H19C H 0.504458 0.922503 0.407427 0.069 Uiso 1 1 calc R U . . .
C20 C 0.41366(18) 0.9317(3) 0.37493(11) 0.0414(13) Uani 1 1 d . . . . .
H20A H 0.384616 0.964003 0.367492 0.062 Uiso 1 1 calc R U . . .
H20B H 0.406174 0.872402 0.372807 0.062 Uiso 1 1 calc R U . . .
H20C H 0.435787 0.945565 0.363269 0.062 Uiso 1 1 calc R U . . .
C21 C 0.27917(15) 0.9248(3) 0.43671(10) 0.0279(10) Uani 1 1 d . . . . .
C22 C 0.26380(17) 1.0072(3) 0.44728(12) 0.0377(12) Uani 1 1 d . . . . .
H22A H 0.274534 1.052980 0.436888 0.056 Uiso 1 1 calc R U . . .
H22B H 0.277704 1.012922 0.468982 0.056 Uiso 1 1 calc R U . . .
H22C H 0.229291 1.008657 0.442763 0.056 Uiso 1 1 calc R U . . .
C23 C 0.25403(16) 0.9196(3) 0.40292(10) 0.0348(11) Uani 1 1 d . . . . .
H23A H 0.262026 0.866953 0.394928 0.052 Uiso 1 1 calc R U . . .
H23B H 0.264252 0.965750 0.392470 0.052 Uiso 1 1 calc R U . . .
H23C H 0.219798 0.922623 0.399836 0.052 Uiso 1 1 calc R U . . .
C24 C 0.26038(16) 0.8524(3) 0.45175(11) 0.0334(11) Uani 1 1 d . . . . .
H24A H 0.276304 0.852246 0.473313 0.050 Uiso 1 1 calc R U . . .
H24B H 0.266561 0.799964 0.442865 0.050 Uiso 1 1 calc R U . . .
H24C H 0.226299 0.859021 0.448654 0.050 Uiso 1 1 calc R U . . .
C25 C 0.45769(15) 0.6946(3) 0.47383(10) 0.0290(10) Uani 1 1 d . . . . .
C26 C 0.43768(15) 0.6444(3) 0.44757(10) 0.0288(10) Uani 1 1 d . . . . .
C27 C 0.39175(15) 0.6205(3) 0.44931(9) 0.0238(9) Uani 1 1 d . . . . .
H27 H 0.370186 0.587888 0.434674 0.029 Uiso 1 1 calc R U . . .
C28 C 0.38273(15) 0.6516(3) 0.47559(10) 0.0268(10) Uani 1 1 d . . . . .
C29 C 0.42286(16) 0.6983(3) 0.49010(10) 0.0300(10) Uani 1 1 d . . . . .
H29 H 0.426368 0.728242 0.508236 0.036 Uiso 1 1 calc R U . . .
C30 C 0.50936(16) 0.7173(3) 0.49083(11) 0.0342(11) Uani 1 1 d . . . . .
C31 C 0.54366(16) 0.7348(3) 0.47217(12) 0.0417(13) Uani 1 1 d . . . . .
H31A H 0.574621 0.749520 0.485525 0.063 Uiso 1 1 calc R U . . .
H31B H 0.531676 0.780949 0.458412 0.063 Uiso 1 1 calc R U . . .
H31C H 0.546692 0.685313 0.460593 0.063 Uiso 1 1 calc R U . . .
C32 C 0.51122(17) 0.7934(3) 0.51093(11) 0.0432(13) Uani 1 1 d . . . . .
H32A H 0.544139 0.805517 0.521662 0.065 Uiso 1 1 calc R U . . .
H32B H 0.493295 0.782151 0.525457 0.065 Uiso 1 1 calc R U . . .
H32C H 0.497428 0.841131 0.498522 0.065 Uiso 1 1 calc R U . . .
C33 C 0.52854(18) 0.6432(3) 0.51189(12) 0.0460(14) Uani 1 1 d . . . . .
H33A H 0.507708 0.632836 0.524753 0.069 Uiso 1 1 calc R U . . .
H33B H 0.560384 0.656030 0.524421 0.069 Uiso 1 1 calc R U . . .
H33C H 0.529662 0.593677 0.499834 0.069 Uiso 1 1 calc R U . . .
C34 C 0.45772(16) 0.6060(3) 0.42296(11) 0.0317(11) Uani 1 1 d . . . . .
C35 C 0.47684(17) 0.6691(3) 0.40443(11) 0.0368(12) Uani 1 1 d . . . . .
H35A H 0.451099 0.705158 0.393461 0.055 Uiso 1 1 calc R U . . .
H35B H 0.490124 0.639595 0.390137 0.055 Uiso 1 1 calc R U . . .
H35C H 0.501504 0.702661 0.417867 0.055 Uiso 1 1 calc R U . . .
C36 C 0.42007(17) 0.5558(3) 0.40023(11) 0.0387(12) Uani 1 1 d . . . . .
H36A H 0.433910 0.531951 0.385140 0.058 Uiso 1 1 calc R U . . .
H36B H 0.393768 0.592295 0.390350 0.058 Uiso 1 1 calc R U . . .
H36C H 0.408472 0.511201 0.410674 0.058 Uiso 1 1 calc R U . . .
C37 C 0.49679(17) 0.5426(3) 0.43785(12) 0.0421(13) Uani 1 1 d . . . . .
H37A H 0.523037 0.571589 0.451843 0.063 Uiso 1 1 calc R U . . .
H37B H 0.508216 0.515205 0.422314 0.063 Uiso 1 1 calc R U . . .
H37C H 0.483791 0.501056 0.448796 0.063 Uiso 1 1 calc R U . . .
C38 C 0.34372(16) 0.6214(3) 0.48893(10) 0.0302(10) Uani 1 1 d . . . . .
C39 C 0.29874(17) 0.5988(3) 0.46486(11) 0.0387(12) Uani 1 1 d . . . . .
H39A H 0.305961 0.557069 0.451396 0.058 Uiso 1 1 calc R U . . .
H39B H 0.285810 0.648430 0.453313 0.058 Uiso 1 1 calc R U . . .
H39C H 0.275514 0.576320 0.474385 0.058 Uiso 1 1 calc R U . . .
C40 C 0.3320(2) 0.6853(3) 0.50961(12) 0.0482(14) Uani 1 1 d . . . . .
H40A H 0.320178 0.735755 0.498203 0.072 Uiso 1 1 calc R U . . .
H40B H 0.360447 0.698498 0.525714 0.072 Uiso 1 1 calc R U . . .
H40C H 0.307710 0.663255 0.518334 0.072 Uiso 1 1 calc R U . . .
C41 C 0.3635(2) 0.5432(3) 0.50696(13) 0.0496(15) Uani 1 1 d . . . . .
H41A H 0.391006 0.558080 0.523527 0.074 Uiso 1 1 calc R U . . .
H41B H 0.372985 0.503173 0.493799 0.074 Uiso 1 1 calc R U . . .
H41C H 0.339190 0.518531 0.515049 0.074 Uiso 1 1 calc R U . . .
C42 C 0.06326(14) 0.7602(3) 0.34976(9) 0.0233(9) Uani 1 1 d . . . . .
C43 C 0.03547(15) 0.8074(3) 0.32447(10) 0.0242(9) Uani 1 1 d . . . . .
C44 C 0.01375(14) 0.7473(2) 0.30193(10) 0.0231(9) Uani 1 1 d . . . . .
H44 H -0.005895 0.760686 0.282544 0.028 Uiso 1 1 calc R U . . .
C45 C 0.02550(15) 0.6664(3) 0.31245(9) 0.0242(9) Uani 1 1 d . . . . .
C46 C 0.05722(14) 0.6755(3) 0.34107(10) 0.0247(9) Uani 1 1 d . . . . .
H46 H 0.072703 0.630711 0.353119 0.030 Uiso 1 1 calc R U . . .
C47 C 0.08873(17) 0.7844(3) 0.38234(10) 0.0320(11) Uani 1 1 d . . . . .
C48 C 0.05118(18) 0.8106(3) 0.39832(11) 0.0435(13) Uani 1 1 d . . . . .
H48A H 0.027789 0.766265 0.396375 0.065 Uiso 1 1 calc R U . . .
H48B H 0.035421 0.861377 0.389062 0.065 Uiso 1 1 calc R U . . .
H48C H 0.066575 0.820764 0.419620 0.065 Uiso 1 1 calc R U . . .
C49 C 0.12694(17) 0.8509(3) 0.38593(11) 0.0407(12) Uani 1 1 d . . . . .
H49A H 0.113434 0.900184 0.374344 0.061 Uiso 1 1 calc R U . . .
H49B H 0.152805 0.829433 0.378556 0.061 Uiso 1 1 calc R U . . .
H49C H 0.139048 0.865718 0.407177 0.061 Uiso 1 1 calc R U . . .
C50 C 0.11401(19) 0.7086(3) 0.39999(10) 0.0420(13) Uani 1 1 d . . . . .
H50A H 0.136706 0.686307 0.390012 0.063 Uiso 1 1 calc R U . . .
H50B H 0.090664 0.665938 0.400686 0.063 Uiso 1 1 calc R U . . .
H50C H 0.130710 0.725525 0.420477 0.063 Uiso 1 1 calc R U . . .
C51 C 0.01328(16) 0.8949(3) 0.32078(10) 0.0290(10) Uani 1 1 d . . . . .
C52 C 0.03970(17) 0.9651(3) 0.34077(12) 0.0392(12) Uani 1 1 d . . . . .
H52A H 0.071047 0.971732 0.337609 0.059 Uiso 1 1 calc R U . . .
H52B H 0.043048 0.951502 0.361876 0.059 Uiso 1 1 calc R U . . .
H52C H 0.021887 1.016820 0.335623 0.059 Uiso 1 1 calc R U . . .
C53 C -0.03521(17) 0.8858(3) 0.32710(12) 0.0392(12) Uani 1 1 d . . . . .
H53A H -0.030719 0.867512 0.347866 0.059 Uiso 1 1 calc R U . . .
H53B H -0.054203 0.844846 0.313350 0.059 Uiso 1 1 calc R U . . .
H53C H -0.051510 0.939430 0.324115 0.059 Uiso 1 1 calc R U . . .
C54 C 0.00404(18) 0.9253(3) 0.28832(11) 0.0385(12) Uani 1 1 d . . . . .
H54A H -0.017076 0.886362 0.274773 0.058 Uiso 1 1 calc R U . . .
H54B H 0.034013 0.928719 0.283054 0.058 Uiso 1 1 calc R U . . .
H54C H -0.010707 0.980213 0.286388 0.058 Uiso 1 1 calc R U . . .
C55 C 0.00290(15) 0.5853(3) 0.29903(10) 0.0259(10) Uani 1 1 d . . . . .
C56 C -0.03562(17) 0.5993(3) 0.27004(11) 0.0421(13) Uani 1 1 d . . . . .
H56A H -0.021652 0.621694 0.254771 0.063 Uiso 1 1 calc R U . . .
H56B H -0.058795 0.638803 0.273614 0.063 Uiso 1 1 calc R U . . .
H56C H -0.051301 0.546589 0.263035 0.063 Uiso 1 1 calc R U . . .
C57 C -0.0201(2) 0.5461(4) 0.32149(13) 0.0574(16) Uani 1 1 d . . . . .
H57A H -0.041383 0.586249 0.326853 0.086 Uiso 1 1 calc R U . . .
H57B H 0.004427 0.529760 0.339579 0.086 Uiso 1 1 calc R U . . .
H57C H -0.038105 0.497020 0.312461 0.086 Uiso 1 1 calc R U . . .
C58 C 0.03919(18) 0.5275(3) 0.29295(15) 0.0610(19) Uani 1 1 d . . . . .
H58A H 0.062168 0.512819 0.311930 0.091 Uiso 1 1 calc R U . . .
H58B H 0.055483 0.554895 0.279749 0.091 Uiso 1 1 calc R U . . .
H58C H 0.023604 0.477186 0.283196 0.091 Uiso 1 1 calc R U . . .
C59 C 0.13800(14) 0.7052(3) 0.25594(9) 0.0231(9) Uani 1 1 d . . . . .
C60 C 0.09590(15) 0.7545(3) 0.24528(9) 0.0244(9) Uani 1 1 d . . . . .
C61 C 0.10519(15) 0.8316(3) 0.26099(10) 0.0260(10) Uani 1 1 d . . . . .
H61 H 0.083249 0.875867 0.258835 0.031 Uiso 1 1 calc R U . . .
C62 C 0.15175(15) 0.8325(3) 0.28021(10) 0.0259(10) Uani 1 1 d . . . . .
C63 C 0.17046(15) 0.7543(3) 0.27752(10) 0.0258(10) Uani 1 1 d . . . . .
H63 H 0.200942 0.736309 0.288676 0.031 Uiso 1 1 calc R U . . .
C64 C 0.15378(16) 0.6223(3) 0.24514(10) 0.0282(10) Uani 1 1 d . . . . .
C65 C 0.20408(17) 0.6002(3) 0.26375(11) 0.0413(13) Uani 1 1 d . . . . .
H65A H 0.204813 0.595106 0.284946 0.062 Uiso 1 1 calc R U . . .
H65B H 0.225965 0.643844 0.261481 0.062 Uiso 1 1 calc R U . . .
H65C H 0.213532 0.547361 0.256667 0.062 Uiso 1 1 calc R U . . .
C66 C 0.15726(18) 0.6318(3) 0.21269(10) 0.0382(12) Uani 1 1 d . . . . .
H66A H 0.175970 0.681175 0.211317 0.057 Uiso 1 1 calc R U . . .
H66B H 0.125498 0.637706 0.198991 0.057 Uiso 1 1 calc R U . . .
H66C H 0.172518 0.582680 0.207149 0.057 Uiso 1 1 calc R U . . .
C67 C 0.12375(19) 0.5474(3) 0.24760(11) 0.0386(12) Uani 1 1 d . . . . .
H67A H 0.090649 0.558813 0.237102 0.058 Uiso 1 1 calc R U . . .
H67B H 0.126653 0.535915 0.268800 0.058 Uiso 1 1 calc R U . . .
H67C H 0.134609 0.499170 0.238478 0.058 Uiso 1 1 calc R U . . .
C68 C 0.05349(15) 0.7508(3) 0.21644(10) 0.0257(10) Uani 1 1 d . . . . .
C69 C 0.03485(17) 0.6646(3) 0.20586(11) 0.0382(12) Uani 1 1 d . . . . .
H69A H 0.025365 0.636204 0.221983 0.057 Uiso 1 1 calc R U . . .
H69B H 0.059694 0.632538 0.200581 0.057 Uiso 1 1 calc R U . . .
H69C H 0.007535 0.669556 0.188215 0.057 Uiso 1 1 calc R U . . .
C70 C 0.06981(18) 0.7931(3) 0.19121(11) 0.0429(13) Uani 1 1 d . . . . .
H70A H 0.096491 0.762348 0.187707 0.064 Uiso 1 1 calc R U . . .
H70B H 0.079596 0.850110 0.197113 0.064 Uiso 1 1 calc R U . . .
H70C H 0.043712 0.793754 0.172753 0.064 Uiso 1 1 calc R U . . .
C71 C 0.01173(16) 0.7995(3) 0.22084(11) 0.0380(12) Uani 1 1 d . . . . .
H71A H 0.021318 0.856918 0.226095 0.057 Uiso 1 1 calc R U . . .
H71B H 0.000961 0.774292 0.237050 0.057 Uiso 1 1 calc R U . . .
H71C H -0.014033 0.798551 0.202214 0.057 Uiso 1 1 calc R U . . .
C72 C 0.17829(16) 0.9075(3) 0.29675(11) 0.0304(10) Uani 1 1 d . . . . .
C73 C 0.22574(18) 0.8826(3) 0.31739(12) 0.0460(14) Uani 1 1 d . . . . .
H73A H 0.245062 0.857534 0.305547 0.069 Uiso 1 1 calc R U . . .
H73B H 0.221024 0.842346 0.332151 0.069 Uiso 1 1 calc R U . . .
H73C H 0.241820 0.931717 0.327829 0.069 Uiso 1 1 calc R U . . .
C74 C 0.1859(2) 0.9678(3) 0.27266(13) 0.0500(15) Uani 1 1 d . . . . .
H74A H 0.155274 0.988303 0.260525 0.075 Uiso 1 1 calc R U . . .
H74B H 0.201973 0.938779 0.259696 0.075 Uiso 1 1 calc R U . . .
H74C H 0.205314 1.014639 0.282446 0.075 Uiso 1 1 calc R U . . .
C75 C 0.1497(2) 0.9509(3) 0.31487(14) 0.0565(16) Uani 1 1 d . . . . .
H75A H 0.144676 0.913073 0.330225 0.085 Uiso 1 1 calc R U . . .
H75B H 0.119173 0.967806 0.301539 0.085 Uiso 1 1 calc R U . . .
H75C H 0.166908 1.000066 0.324570 0.085 Uiso 1 1 calc R U . . .
C76 C 0.18289(14) 0.3516(2) 0.40704(9) 0.0222(9) Uani 1 1 d . . . . .
C77 C 0.18446(14) 0.2643(3) 0.39976(9) 0.0222(9) Uani 1 1 d . . . . .
C78 C 0.23337(15) 0.2423(3) 0.40836(9) 0.0241(9) Uani 1 1 d . . . . .
H78 H 0.245146 0.188835 0.405756 0.029 Uiso 1 1 calc R U . . .
C79 C 0.26170(15) 0.3100(3) 0.42113(9) 0.0256(10) Uani 1 1 d . . . . .
C80 C 0.23083(15) 0.3766(3) 0.41909(9) 0.0232(9) Uani 1 1 d . . . . .
H80 H 0.240495 0.431729 0.424981 0.028 Uiso 1 1 calc R U . . .
C81 C 0.14245(16) 0.4106(3) 0.40875(10) 0.0271(10) Uani 1 1 d . . . . .
C82 C 0.12040(17) 0.3783(3) 0.43304(11) 0.0360(12) Uani 1 1 d . . . . .
H82A H 0.145416 0.367428 0.451531 0.054 Uiso 1 1 calc R U . . .
H82B H 0.103065 0.326963 0.426111 0.054 Uiso 1 1 calc R U . . .
H82C H 0.098658 0.420049 0.436982 0.054 Uiso 1 1 calc R U . . .
C83 C 0.16189(17) 0.4974(3) 0.41885(11) 0.0367(12) Uani 1 1 d . . . . .
H83A H 0.176664 0.520451 0.404077 0.055 Uiso 1 1 calc R U . . .
H83B H 0.185429 0.493479 0.438415 0.055 Uiso 1 1 calc R U . . .
H83C H 0.135999 0.533533 0.420511 0.055 Uiso 1 1 calc R U . . .
C84 C 0.10339(16) 0.4241(3) 0.37954(10) 0.0335(11) Uani 1 1 d . . . . .
H84A H 0.089656 0.370490 0.371769 0.050 Uiso 1 1 calc R U . . .
H84B H 0.116729 0.450701 0.364699 0.050 Uiso 1 1 calc R U . . .
H84C H 0.078786 0.459668 0.383467 0.050 Uiso 1 1 calc R U . . .
C85 C 0.14783(15) 0.1930(3) 0.39458(10) 0.0275(10) Uani 1 1 d . . . . .
C86 C 0.16353(16) 0.1203(3) 0.37826(11) 0.0324(11) Uani 1 1 d . . . . .
H86A H 0.193077 0.097178 0.390952 0.049 Uiso 1 1 calc R U . . .
H86B H 0.168468 0.139857 0.359336 0.049 Uiso 1 1 calc R U . . .
H86C H 0.139064 0.077295 0.374082 0.049 Uiso 1 1 calc R U . . .
C87 C 0.14613(18) 0.1611(3) 0.42564(11) 0.0403(12) Uani 1 1 d . . . . .
H87A H 0.135264 0.205645 0.436497 0.061 Uiso 1 1 calc R U . . .
H87B H 0.177759 0.143267 0.437095 0.061 Uiso 1 1 calc R U . . .
H87C H 0.124290 0.114113 0.423065 0.061 Uiso 1 1 calc R U . . .
C88 C 0.09726(16) 0.2146(3) 0.37660(11) 0.0363(11) Uani 1 1 d . . . . .
H88A H 0.097590 0.238057 0.357143 0.054 Uiso 1 1 calc R U . . .
H88B H 0.084038 0.255331 0.387761 0.054 Uiso 1 1 calc R U . . .
H88C H 0.077827 0.164377 0.373411 0.054 Uiso 1 1 calc R U . . .
C89 C 0.31364(16) 0.3114(3) 0.43866(10) 0.0309(11) Uani 1 1 d . . . . .
C90 C 0.33691(18) 0.2272(3) 0.43796(13) 0.0506(15) Uani 1 1 d . . . . .
H90A H 0.332956 0.210508 0.417074 0.076 Uiso 1 1 calc R U . . .
H90B H 0.322061 0.185926 0.447962 0.076 Uiso 1 1 calc R U . . .
H90C H 0.370634 0.231026 0.448395 0.076 Uiso 1 1 calc R U . . .
C91 C 0.34036(16) 0.3778(3) 0.42630(12) 0.0420(13) Uani 1 1 d . . . . .
H91A H 0.325297 0.431803 0.426668 0.063 Uiso 1 1 calc R U . . .
H91B H 0.339720 0.363915 0.405597 0.063 Uiso 1 1 calc R U . . .
H91C H 0.373168 0.380149 0.438707 0.063 Uiso 1 1 calc R U . . .
C92 C 0.31604(19) 0.3320(4) 0.47123(11) 0.0530(15) Uani 1 1 d . . . . .
H92A H 0.298007 0.290684 0.478998 0.079 Uiso 1 1 calc R U . . .
H92B H 0.302604 0.387133 0.472213 0.079 Uiso 1 1 calc R U . . .
H92C H 0.349033 0.331253 0.483365 0.079 Uiso 1 1 calc R U . . .
C93 C 0.27475(15) 0.3331(2) 0.32099(9) 0.0222(9) Uani 1 1 d . . . . .
C94 C 0.27278(15) 0.2499(3) 0.33189(9) 0.0235(9) Uani 1 1 d . . . . .
C95 C 0.22414(14) 0.2281(3) 0.32407(9) 0.0237(9) Uani 1 1 d . . . . .
H95 H 0.212344 0.176553 0.328782 0.028 Uiso 1 1 calc R U . . .
C96 C 0.19601(15) 0.2922(2) 0.30862(9) 0.0228(9) Uani 1 1 d . . . . .
C97 C 0.22732(15) 0.3577(3) 0.30764(9) 0.0237(9) Uani 1 1 d . . . . .
H97 H 0.217966 0.410792 0.299236 0.028 Uiso 1 1 calc R U . . .
C98 C 0.31613(15) 0.3888(3) 0.31801(10) 0.0266(10) Uani 1 1 d . . . . .
C99 C 0.29738(17) 0.4727(3) 0.30405(12) 0.0369(12) Uani 1 1 d . . . . .
H99A H 0.280721 0.500791 0.316896 0.055 Uiso 1 1 calc R U . . .
H99B H 0.275602 0.463775 0.284108 0.055 Uiso 1 1 calc R U . . .
H99C H 0.323868 0.507197 0.302251 0.055 Uiso 1 1 calc R U . . .
C100 C 0.33940(17) 0.3482(3) 0.29543(11) 0.0382(12) Uani 1 1 d . . . . .
H10A H 0.315213 0.336703 0.276613 0.057 Uiso 1 1 calc R U . . .
H10B H 0.354678 0.296294 0.303843 0.057 Uiso 1 1 calc R U . . .
H10C H 0.363074 0.386020 0.291496 0.057 Uiso 1 1 calc R U . . .
C101 C 0.35324(16) 0.4088(3) 0.34797(11) 0.0365(12) Uani 1 1 d . . . . .
H10D H 0.365008 0.357009 0.358432 0.055 Uiso 1 1 calc R U . . .
H10E H 0.338672 0.442628 0.360561 0.055 Uiso 1 1 calc R U . . .
H10F H 0.379552 0.439367 0.343892 0.055 Uiso 1 1 calc R U . . .
C102 C 0.30922(16) 0.1777(3) 0.33971(11) 0.0298(11) Uani 1 1 d . . . . .
C103 C 0.36000(17) 0.2017(3) 0.35656(13) 0.0454(14) Uani 1 1 d . . . . .
H10G H 0.359919 0.232624 0.374745 0.068 Uiso 1 1 calc R U . . .
H10H H 0.373422 0.236336 0.343592 0.068 Uiso 1 1 calc R U . . .
H10I H 0.379099 0.151406 0.362098 0.068 Uiso 1 1 calc R U . . .
C104 C 0.3095(2) 0.1352(3) 0.30991(12) 0.0461(14) Uani 1 1 d . . . . .
H10J H 0.319966 0.174900 0.297055 0.069 Uiso 1 1 calc R U . . .
H10K H 0.277614 0.115863 0.299668 0.069 Uiso 1 1 calc R U . . .
H10L H 0.331187 0.087816 0.314077 0.069 Uiso 1 1 calc R U . . .
C105 C 0.29383(17) 0.1121(3) 0.35938(11) 0.0365(12) Uani 1 1 d . . . . .
H10M H 0.264144 0.086499 0.347965 0.055 Uiso 1 1 calc R U . . .
H10N H 0.289253 0.138767 0.377384 0.055 Uiso 1 1 calc R U . . .
H10O H 0.318303 0.069413 0.365297 0.055 Uiso 1 1 calc R U . . .
C106 C 0.14356(15) 0.2896(3) 0.29145(9) 0.0260(10) Uani 1 1 d . . . . .
C107 C 0.12222(17) 0.2051(3) 0.29401(11) 0.0401(12) Uani 1 1 d . . . . .
H10P H 0.124566 0.193459 0.315131 0.060 Uiso 1 1 calc R U . . .
H10Q H 0.139396 0.162532 0.286183 0.060 Uiso 1 1 calc R U . . .
H10R H 0.088954 0.204862 0.282380 0.060 Uiso 1 1 calc R U . . .
C108 C 0.1393(2) 0.3064(3) 0.25835(11) 0.0470(14) Uani 1 1 d . . . . .
H10S H 0.157240 0.264529 0.250793 0.070 Uiso 1 1 calc R U . . .
H10T H 0.151790 0.361580 0.256186 0.070 Uiso 1 1 calc R U . . .
H10U H 0.105962 0.303665 0.246825 0.070 Uiso 1 1 calc R U . . .
C109 C 0.11614(16) 0.3574(3) 0.30246(12) 0.0394(12) Uani 1 1 d . . . . .
H10V H 0.132347 0.410582 0.302861 0.059 Uiso 1 1 calc R U . . .
H10W H 0.114305 0.343730 0.322721 0.059 Uiso 1 1 calc R U . . .
H10X H 0.084188 0.361208 0.288868 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 O1 2.299(3) . ?
Tm1 O2 2.315(3) . ?
Tm1 C1 2.667(4) . ?
Tm1 C9 2.634(4) . ?
Tm1 C10 2.626(4) . ?
Tm1 C11 2.603(4) . ?
Tm1 C12 2.704(4) . ?
Tm1 C25 2.706(4) . ?
Tm1 C26 2.719(4) . ?
Tm1 C27 2.621(4) . ?
Tm1 C28 2.609(4) . ?
Tm1 C29 2.604(4) . ?
Tm2 O3 2.319(3) . ?
Tm2 O4 2.307(3) . ?
Tm2 C6 2.643(4) . ?
Tm2 C42 2.722(4) . ?
Tm2 C43 2.733(4) . ?
Tm2 C44 2.635(4) . ?
Tm2 C45 2.638(4) . ?
Tm2 C46 2.604(4) . ?
Tm2 C60 2.723(4) . ?
Tm2 C61 2.611(4) . ?
Tm2 C62 2.625(4) . ?
Tm2 C63 2.635(4) . ?
Tm3 O5 2.304(3) . ?
Tm3 O6 2.333(3) . ?
Tm3 C7 2.659(4) . ?
Tm3 C76 2.701(4) . ?
Tm3 C78 2.624(4) . ?
Tm3 C79 2.623(4) . ?
Tm3 C80 2.586(4) . ?
Tm3 C93 2.708(4) . ?
Tm3 C94 2.712(4) . ?
Tm3 C95 2.628(4) . ?
Tm3 C96 2.626(4) . ?
Tm3 C97 2.606(4) . ?
O1 C1 1.274(5) . ?
O2 C1 1.268(5) . ?
O3 C6 1.284(5) . ?
O4 C6 1.269(5) . ?
O5 C7 1.271(4) . ?
O6 C7 1.268(4) . ?
C1 C2 1.486(6) . ?
C2 C3 1.501(6) . ?
C2 C4 1.300(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.325(5) . ?
C5 C6 1.512(5) . ?
C5 C7 1.492(5) . ?
C8 C9 1.432(6) . ?
C8 C12 1.445(6) . ?
C8 C13 1.549(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(6) . ?
C10 C11 1.411(6) . ?
C10 C17 1.528(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.422(6) . ?
C12 C21 1.545(6) . ?
C13 C14 1.547(6) . ?
C13 C15 1.540(6) . ?
C13 C16 1.530(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.533(6) . ?
C17 C19 1.532(6) . ?
C17 C20 1.530(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.528(6) . ?
C21 C23 1.539(6) . ?
C21 C24 1.539(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.445(6) . ?
C25 C29 1.432(6) . ?
C25 C30 1.553(6) . ?
C26 C27 1.431(6) . ?
C26 C34 1.550(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(6) . ?
C28 C29 1.407(6) . ?
C28 C38 1.527(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.526(7) . ?
C30 C32 1.532(7) . ?
C30 C33 1.549(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.534(6) . ?
C34 C36 1.534(6) . ?
C34 C37 1.553(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.523(6) . ?
C38 C40 1.511(7) . ?
C38 C41 1.536(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.447(6) . ?
C42 C46 1.420(6) . ?
C42 C47 1.540(6) . ?
C43 C44 1.439(6) . ?
C43 C51 1.545(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.403(6) . ?
C45 C46 1.404(6) . ?
C45 C55 1.521(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.549(6) . ?
C47 C49 1.530(7) . ?
C47 C50 1.544(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.532(6) . ?
C51 C53 1.542(6) . ?
C51 C54 1.533(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.518(6) . ?
C55 C57 1.527(7) . ?
C55 C58 1.502(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.442(6) . ?
C59 C63 1.420(6) . ?
C59 C64 1.542(6) . ?
C60 C61 1.428(6) . ?
C60 C68 1.559(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.415(6) . ?
C62 C63 1.396(6) . ?
C62 C72 1.528(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.538(6) . ?
C64 C66 1.542(6) . ?
C64 C67 1.521(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.526(6) . ?
C68 C70 1.540(6) . ?
C68 C71 1.520(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.515(7) . ?
C72 C74 1.543(6) . ?
C72 C75 1.513(7) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.451(6) . ?
C76 C80 1.427(6) . ?
C76 C81 1.544(6) . ?
C77 C78 1.430(6) . ?
C77 C85 1.550(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.402(6) . ?
C79 C80 1.394(6) . ?
C79 C89 1.522(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.537(6) . ?
C81 C83 1.536(6) . ?
C81 C84 1.531(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.535(6) . ?
C85 C87 1.542(6) . ?
C85 C88 1.534(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.527(7) . ?
C89 C91 1.530(6) . ?
C89 C92 1.527(7) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.441(6) . ?
C93 C97 1.420(6) . ?
C93 C98 1.551(6) . ?
C94 C95 1.422(6) . ?
C94 C102 1.558(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.393(6) . ?
C96 C97 1.411(6) . ?
C96 C106 1.532(6) . ?
C97 H97 0.9500 . ?
C98 C99 1.536(6) . ?
C98 C100 1.545(6) . ?
C98 C101 1.546(6) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.534(7) . ?
C102 C104 1.544(7) . ?
C102 C105 1.544(6) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 C107 1.520(6) . ?
C106 C108 1.528(6) . ?
C106 C109 1.527(6) . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tm1 O2 56.88(10) . . ?
O1 Tm1 C1 28.53(11) . . ?
O1 Tm1 C9 117.07(11) . . ?
O1 Tm1 C10 86.32(12) . . ?
O1 Tm1 C11 79.73(12) . . ?
O1 Tm1 C12 104.96(12) . . ?
O1 Tm1 C25 108.52(12) . . ?
O1 Tm1 C26 80.93(12) . . ?
O1 Tm1 C27 83.68(12) . . ?
O1 Tm1 C28 113.15(12) . . ?
O1 Tm1 C29 131.10(13) . . ?
O2 Tm1 C1 28.38(11) . . ?
O2 Tm1 C9 133.73(12) . . ?
O2 Tm1 C10 114.02(12) . . ?
O2 Tm1 C11 85.31(12) . . ?
O2 Tm1 C12 84.44(11) . . ?
O2 Tm1 C25 128.56(12) . . ?
O2 Tm1 C26 101.66(12) . . ?
O2 Tm1 C27 77.54(12) . . ?
O2 Tm1 C28 86.21(12) . . ?
O2 Tm1 C29 117.45(12) . . ?
C1 Tm1 C12 96.03(12) . . ?
C1 Tm1 C25 121.58(13) . . ?
C1 Tm1 C26 90.68(13) . . ?
C9 Tm1 C1 131.52(12) . . ?
C9 Tm1 C12 51.01(13) . . ?
C9 Tm1 C25 97.57(13) . . ?
C9 Tm1 C26 123.59(13) . . ?
C10 Tm1 C1 102.03(13) . . ?
C10 Tm1 C9 31.05(13) . . ?
C10 Tm1 C12 52.01(13) . . ?
C10 Tm1 C25 113.50(13) . . ?
C10 Tm1 C26 126.30(13) . . ?
C11 Tm1 C1 82.36(13) . . ?
C11 Tm1 C9 50.67(13) . . ?
C11 Tm1 C10 31.30(13) . . ?
C11 Tm1 C12 31.01(13) . . ?
C11 Tm1 C25 144.63(13) . . ?
C11 Tm1 C26 151.17(13) . . ?
C11 Tm1 C27 160.80(13) . . ?
C11 Tm1 C28 156.72(14) . . ?
C11 Tm1 C29 147.84(14) . . ?
C12 Tm1 C25 142.39(13) . . ?
C12 Tm1 C26 173.29(14) . . ?
C25 Tm1 C26 30.90(13) . . ?
C27 Tm1 C1 78.45(13) . . ?
C27 Tm1 C9 148.01(13) . . ?
C27 Tm1 C10 156.63(13) . . ?
C27 Tm1 C12 151.31(13) . . ?
C27 Tm1 C25 51.08(13) . . ?
C27 Tm1 C26 31.01(12) . . ?
C28 Tm1 C1 99.93(13) . . ?
C28 Tm1 C9 127.73(13) . . ?
C28 Tm1 C10 158.02(13) . . ?
C28 Tm1 C12 126.43(13) . . ?
C28 Tm1 C25 52.14(13) . . ?
C28 Tm1 C26 52.05(13) . . ?
C28 Tm1 C27 31.24(13) . . ?
C29 Tm1 C1 128.64(13) . . ?
C29 Tm1 C9 99.76(14) . . ?
C29 Tm1 C10 127.43(14) . . ?
C29 Tm1 C12 123.47(14) . . ?
C29 Tm1 C25 31.21(13) . . ?
C29 Tm1 C26 51.21(14) . . ?
C29 Tm1 C27 50.87(14) . . ?
C29 Tm1 C28 31.32(13) . . ?
O3 Tm2 C6 29.06(11) . . ?
O3 Tm2 C42 82.42(11) . . ?
O3 Tm2 C43 108.28(12) . . ?
O3 Tm2 C44 133.08(12) . . ?
O3 Tm2 C45 118.04(12) . . ?
O3 Tm2 C46 88.01(12) . . ?
O3 Tm2 C60 128.34(11) . . ?
O3 Tm2 C61 116.68(12) . . ?
O3 Tm2 C62 85.47(12) . . ?
O3 Tm2 C63 77.75(12) . . ?
O4 Tm2 O3 57.64(10) . . ?
O4 Tm2 C6 28.70(11) . . ?
O4 Tm2 C42 102.76(11) . . ?
O4 Tm2 C43 130.80(11) . . ?
O4 Tm2 C44 121.82(11) . . ?
O4 Tm2 C45 90.97(12) . . ?
O4 Tm2 C46 80.43(12) . . ?
O4 Tm2 C60 108.55(11) . . ?
O4 Tm2 C61 130.75(12) . . ?
O4 Tm2 C62 112.26(12) . . ?
O4 Tm2 C63 83.36(12) . . ?
C6 Tm2 C42 94.75(12) . . ?
C6 Tm2 C43 125.30(13) . . ?
C6 Tm2 C60 120.54(12) . . ?
C42 Tm2 C43 30.76(12) . . ?
C42 Tm2 C60 144.71(13) . . ?
C44 Tm2 C6 135.50(13) . . ?
C44 Tm2 C42 50.87(13) . . ?
C44 Tm2 C43 31.02(12) . . ?
C44 Tm2 C45 30.86(12) . . ?
C44 Tm2 C60 97.60(13) . . ?
C44 Tm2 C63 146.54(13) . . ?
C45 Tm2 C6 107.71(12) . . ?
C45 Tm2 C42 51.63(13) . . ?
C45 Tm2 C43 51.62(12) . . ?
C45 Tm2 C60 111.16(13) . . ?
C46 Tm2 C6 85.28(13) . . ?
C46 Tm2 C42 30.83(12) . . ?
C46 Tm2 C43 50.78(13) . . ?
C46 Tm2 C44 50.48(13) . . ?
C46 Tm2 C45 31.06(13) . . ?
C46 Tm2 C60 142.22(13) . . ?
C46 Tm2 C61 146.86(13) . . ?
C46 Tm2 C62 159.04(13) . . ?
C46 Tm2 C63 162.51(13) . . ?
C60 Tm2 C43 114.05(13) . . ?
C61 Tm2 C6 127.17(13) . . ?
C61 Tm2 C42 125.89(13) . . ?
C61 Tm2 C43 98.28(13) . . ?
C61 Tm2 C44 97.31(13) . . ?
C61 Tm2 C45 123.47(13) . . ?
C61 Tm2 C60 30.97(12) . . ?
C61 Tm2 C62 31.36(13) . . ?
C61 Tm2 C63 50.59(13) . . ?
C62 Tm2 C6 98.27(13) . . ?
C62 Tm2 C42 128.30(13) . . ?
C62 Tm2 C43 112.99(13) . . ?
C62 Tm2 C44 124.54(13) . . ?
C62 Tm2 C45 154.00(13) . . ?
C62 Tm2 C60 51.69(13) . . ?
C62 Tm2 C63 30.78(13) . . ?
C63 Tm2 C6 77.34(13) . . ?
C63 Tm2 C42 151.76(13) . . ?
C63 Tm2 C43 143.75(13) . . ?
C63 Tm2 C45 156.61(13) . . ?
C63 Tm2 C60 50.60(13) . . ?
O5 Tm3 O6 57.01(9) . . ?
O5 Tm3 C7 28.54(10) . . ?
O5 Tm3 C76 80.32(11) . . ?
O5 Tm3 C78 131.38(12) . . ?
O5 Tm3 C79 119.05(12) . . ?
O5 Tm3 C80 88.46(12) . . ?
O5 Tm3 C93 101.84(11) . . ?
O5 Tm3 C94 129.54(11) . . ?
O5 Tm3 C95 119.96(11) . . ?
O5 Tm3 C96 89.23(11) . . ?
O5 Tm3 C97 78.79(11) . . ?
O6 Tm3 C7 28.48(10) . . ?
O6 Tm3 C76 99.71(11) . . ?
O6 Tm3 C78 123.44(12) . . ?
O6 Tm3 C79 92.52(12) . . ?
O6 Tm3 C80 79.13(12) . . ?
O6 Tm3 C93 82.49(11) . . ?
O6 Tm3 C94 108.98(11) . . ?
O6 Tm3 C95 132.75(12) . . ?
O6 Tm3 C96 116.94(11) . . ?
O6 Tm3 C97 86.88(12) . . ?
C7 Tm3 C76 90.65(12) . . ?
C7 Tm3 C93 91.80(12) . . ?
C7 Tm3 C94 122.55(12) . . ?
C76 Tm3 C93 177.55(12) . . ?
C76 Tm3 C94 146.74(12) . . ?
C78 Tm3 C7 134.26(12) . . ?
C78 Tm3 C76 51.06(13) . . ?
C78 Tm3 C93 126.77(13) . . ?
C78 Tm3 C94 97.81(13) . . ?
C78 Tm3 C95 94.16(13) . . ?
C78 Tm3 C96 118.77(13) . . ?
C79 Tm3 C7 108.10(12) . . ?
C79 Tm3 C76 51.91(13) . . ?
C79 Tm3 C78 31.00(13) . . ?
C79 Tm3 C93 127.16(13) . . ?
C79 Tm3 C94 109.07(13) . . ?
C79 Tm3 C95 118.91(13) . . ?
C79 Tm3 C96 147.95(13) . . ?
C80 Tm3 C7 83.61(12) . . ?
C80 Tm3 C76 31.22(12) . . ?
C80 Tm3 C78 50.65(13) . . ?
C80 Tm3 C79 31.05(13) . . ?
C80 Tm3 C93 149.32(13) . . ?
C80 Tm3 C94 139.95(13) . . ?
C80 Tm3 C95 144.68(13) . . ?
C80 Tm3 C96 158.55(13) . . ?
C80 Tm3 C97 164.77(13) . . ?
C93 Tm3 C94 30.83(12) . . ?
C95 Tm3 C7 131.46(12) . . ?
C95 Tm3 C76 127.24(13) . . ?
C95 Tm3 C93 50.70(12) . . ?
C95 Tm3 C94 30.83(12) . . ?
C96 Tm3 C7 103.93(12) . . ?
C96 Tm3 C76 127.55(13) . . ?
C96 Tm3 C93 51.68(13) . . ?
C96 Tm3 C94 51.58(13) . . ?
C96 Tm3 C95 30.74(12) . . ?
C97 Tm3 C7 81.21(12) . . ?
C97 Tm3 C76 149.81(13) . . ?
C97 Tm3 C78 144.53(13) . . ?
C97 Tm3 C79 157.93(13) . . ?
C97 Tm3 C93 30.92(12) . . ?
C97 Tm3 C94 51.00(12) . . ?
C97 Tm3 C95 50.55(13) . . ?
C97 Tm3 C96 31.30(13) . . ?
C1 O1 Tm1 92.0(2) . . ?
C1 O2 Tm1 91.4(2) . . ?
C6 O3 Tm2 89.6(2) . . ?
C6 O4 Tm2 90.5(2) . . ?
C7 O5 Tm3 91.4(2) . . ?
C7 O6 Tm3 90.2(2) . . ?
O1 C1 Tm1 59.5(2) . . ?
O1 C1 C2 118.1(4) . . ?
O2 C1 Tm1 60.2(2) . . ?
O2 C1 O1 119.6(4) . . ?
O2 C1 C2 122.2(4) . . ?
C2 C1 Tm1 173.6(3) . . ?
C1 C2 C3 116.6(4) . . ?
C4 C2 C1 121.1(4) . . ?
C4 C2 C3 122.3(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 172.2(4) . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C7 119.4(3) . . ?
C7 C5 C6 122.3(3) . . ?
O3 C6 Tm2 61.3(2) . . ?
O3 C6 C5 118.2(4) . . ?
O4 C6 Tm2 60.8(2) . . ?
O4 C6 O3 121.8(4) . . ?
O4 C6 C5 119.9(3) . . ?
C5 C6 Tm2 169.8(3) . . ?
O5 C7 Tm3 60.05(19) . . ?
O5 C7 C5 119.7(3) . . ?
O6 C7 Tm3 61.4(2) . . ?
O6 C7 O5 121.4(4) . . ?
O6 C7 C5 119.0(3) . . ?
C5 C7 Tm3 177.2(3) . . ?
C9 C8 Tm1 71.0(2) . . ?
C9 C8 C12 106.1(4) . . ?
C9 C8 C13 117.7(4) . . ?
C12 C8 Tm1 73.7(2) . . ?
C12 C8 C13 132.9(4) . . ?
C13 C8 Tm1 135.5(3) . . ?
Tm1 C9 H9 115.0 . . ?
C8 C9 Tm1 78.1(2) . . ?
C8 C9 H9 124.5 . . ?
C10 C9 Tm1 74.2(2) . . ?
C10 C9 C8 110.9(4) . . ?
C10 C9 H9 124.5 . . ?
C9 C10 Tm1 74.8(2) . . ?
C9 C10 C11 105.3(4) . . ?
C9 C10 C17 126.2(4) . . ?
C11 C10 Tm1 73.5(2) . . ?
C11 C10 C17 127.3(4) . . ?
C17 C10 Tm1 126.2(3) . . ?
Tm1 C11 H11 113.8 . . ?
C10 C11 Tm1 75.2(2) . . ?
C10 C11 H11 124.4 . . ?
C10 C11 C12 111.2(4) . . ?
C12 C11 Tm1 78.4(2) . . ?
C12 C11 H11 124.4 . . ?
C8 C12 Tm1 75.5(2) . . ?
C8 C12 C21 133.0(4) . . ?
C11 C12 Tm1 70.6(2) . . ?
C11 C12 C8 106.3(4) . . ?
C11 C12 C21 120.5(4) . . ?
C21 C12 Tm1 122.5(3) . . ?
C14 C13 C8 106.5(4) . . ?
C15 C13 C8 111.5(4) . . ?
C15 C13 C14 107.0(4) . . ?
C16 C13 C8 117.2(4) . . ?
C16 C13 C14 108.5(4) . . ?
C16 C13 C15 105.8(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 C18 106.4(4) . . ?
C10 C17 C19 111.0(4) . . ?
C10 C17 C20 111.1(4) . . ?
C19 C17 C18 108.8(4) . . ?
C20 C17 C18 110.1(4) . . ?
C20 C17 C19 109.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C12 110.3(4) . . ?
C22 C21 C23 105.8(4) . . ?
C22 C21 C24 109.8(4) . . ?
C23 C21 C12 110.3(4) . . ?
C24 C21 C12 113.6(4) . . ?
C24 C21 C23 106.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Tm1 75.1(2) . . ?
C26 C25 C30 132.4(4) . . ?
C29 C25 Tm1 70.4(2) . . ?
C29 C25 C26 106.3(4) . . ?
C29 C25 C30 117.9(4) . . ?
C30 C25 Tm1 134.7(3) . . ?
C25 C26 Tm1 74.0(2) . . ?
C25 C26 C34 133.9(4) . . ?
C27 C26 Tm1 70.7(2) . . ?
C27 C26 C25 106.1(4) . . ?
C27 C26 C34 119.4(4) . . ?
C34 C26 Tm1 126.4(3) . . ?
Tm1 C27 H27 115.0 . . ?
C26 C27 Tm1 78.3(2) . . ?
C26 C27 H27 124.5 . . ?
C28 C27 Tm1 73.9(2) . . ?
C28 C27 C26 111.0(4) . . ?
C28 C27 H27 124.5 . . ?
C27 C28 Tm1 74.8(2) . . ?
C27 C28 C38 125.4(4) . . ?
C29 C28 Tm1 74.1(2) . . ?
C29 C28 C27 105.7(4) . . ?
C29 C28 C38 127.2(4) . . ?
C38 C28 Tm1 127.9(3) . . ?
Tm1 C29 H29 114.4 . . ?
C25 C29 Tm1 78.3(3) . . ?
C25 C29 H29 124.6 . . ?
C28 C29 Tm1 74.6(2) . . ?
C28 C29 C25 110.9(4) . . ?
C28 C29 H29 124.6 . . ?
C31 C30 C25 117.7(4) . . ?
C31 C30 C32 106.1(4) . . ?
C31 C30 C33 108.5(4) . . ?
C32 C30 C25 111.3(4) . . ?
C32 C30 C33 106.8(4) . . ?
C33 C30 C25 105.9(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 C37 108.8(4) . . ?
C35 C34 C26 114.8(4) . . ?
C35 C34 C37 110.1(4) . . ?
C36 C34 C26 111.5(4) . . ?
C36 C34 C35 105.8(4) . . ?
C36 C34 C37 105.4(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 C41 105.4(4) . . ?
C39 C38 C28 112.3(4) . . ?
C39 C38 C41 109.0(4) . . ?
C40 C38 C28 111.6(4) . . ?
C40 C38 C39 108.9(4) . . ?
C40 C38 C41 109.5(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 Tm2 75.0(2) . . ?
C43 C42 C47 132.4(4) . . ?
C46 C42 Tm2 70.0(2) . . ?
C46 C42 C43 106.1(4) . . ?
C46 C42 C47 120.7(4) . . ?
C47 C42 Tm2 126.9(3) . . ?
C42 C43 Tm2 74.2(2) . . ?
C42 C43 C51 134.3(4) . . ?
C44 C43 Tm2 70.7(2) . . ?
C44 C43 C42 105.8(4) . . ?
C44 C43 C51 116.4(4) . . ?
C51 C43 Tm2 135.1(3) . . ?
Tm2 C44 H44 114.3 . . ?
C43 C44 Tm2 78.3(2) . . ?
C43 C44 H44 124.6 . . ?
C45 C44 Tm2 74.7(2) . . ?
C45 C44 C43 110.9(4) . . ?
C45 C44 H44 124.6 . . ?
C44 C45 Tm2 74.4(2) . . ?
C44 C45 C46 105.5(4) . . ?
C44 C45 C55 128.3(4) . . ?
C46 C45 Tm2 73.1(2) . . ?
C46 C45 C55 125.4(4) . . ?
C55 C45 Tm2 125.4(3) . . ?
Tm2 C46 H46 112.6 . . ?
C42 C46 Tm2 79.2(2) . . ?
C42 C46 H46 124.2 . . ?
C45 C46 Tm2 75.8(2) . . ?
C45 C46 C42 111.6(4) . . ?
C45 C46 H46 124.2 . . ?
C42 C47 C48 108.6(4) . . ?
C42 C47 C50 110.6(4) . . ?
C49 C47 C42 115.5(4) . . ?
C49 C47 C48 110.9(4) . . ?
C49 C47 C50 105.3(4) . . ?
C50 C47 C48 105.5(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C43 118.6(4) . . ?
C52 C51 C53 107.3(4) . . ?
C52 C51 C54 106.3(4) . . ?
C53 C51 C43 106.2(4) . . ?
C54 C51 C43 110.9(4) . . ?
C54 C51 C53 107.0(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C45 C55 C57 107.7(4) . . ?
C56 C55 C45 111.7(4) . . ?
C56 C55 C57 107.5(4) . . ?
C58 C55 C45 110.9(4) . . ?
C58 C55 C56 108.9(4) . . ?
C58 C55 C57 110.0(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 Tm2 74.0(2) . . ?
C60 C59 C64 132.4(4) . . ?
C63 C59 Tm2 70.6(2) . . ?
C63 C59 C60 106.4(4) . . ?
C63 C59 C64 120.5(4) . . ?
C64 C59 Tm2 127.3(3) . . ?
C59 C60 Tm2 75.4(2) . . ?
C59 C60 C68 133.1(4) . . ?
C61 C60 Tm2 70.2(2) . . ?
C61 C60 C59 106.3(4) . . ?
C61 C60 C68 117.8(4) . . ?
C68 C60 Tm2 133.2(3) . . ?
Tm2 C61 H61 113.4 . . ?
C60 C61 Tm2 78.8(2) . . ?
C60 C61 H61 124.9 . . ?
C62 C61 Tm2 74.9(2) . . ?
C62 C61 C60 110.3(4) . . ?
C62 C61 H61 124.9 . . ?
C61 C62 Tm2 73.8(2) . . ?
C61 C62 C72 126.7(4) . . ?
C63 C62 Tm2 75.0(2) . . ?
C63 C62 C61 105.8(4) . . ?
C63 C62 C72 126.9(4) . . ?
C72 C62 Tm2 123.0(3) . . ?
Tm2 C63 H63 114.4 . . ?
C59 C63 Tm2 78.8(2) . . ?
C59 C63 H63 124.4 . . ?
C62 C63 Tm2 74.2(2) . . ?
C62 C63 C59 111.2(4) . . ?
C62 C63 H63 124.4 . . ?
C59 C64 C66 109.7(4) . . ?
C65 C64 C59 110.5(4) . . ?
C65 C64 C66 104.9(4) . . ?
C67 C64 C59 115.5(4) . . ?
C67 C64 C65 105.3(4) . . ?
C67 C64 C66 110.4(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C60 116.3(4) . . ?
C69 C68 C70 108.7(4) . . ?
C70 C68 C60 106.8(4) . . ?
C71 C68 C60 110.6(4) . . ?
C71 C68 C69 106.3(4) . . ?
C71 C68 C70 107.8(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C62 C72 C74 107.0(4) . . ?
C73 C72 C62 111.2(4) . . ?
C73 C72 C74 109.4(4) . . ?
C75 C72 C62 111.0(4) . . ?
C75 C72 C73 109.3(4) . . ?
C75 C72 C74 108.9(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 Tm3 75.0(2) . . ?
C77 C76 C81 133.2(4) . . ?
C80 C76 Tm3 69.9(2) . . ?
C80 C76 C77 105.9(4) . . ?
C80 C76 C81 120.0(4) . . ?
C81 C76 Tm3 127.5(3) . . ?
C76 C77 Tm3 73.9(2) . . ?
C76 C77 C85 133.7(4) . . ?
C78 C77 Tm3 71.0(2) . . ?
C78 C77 C76 105.7(4) . . ?
C78 C77 C85 117.7(4) . . ?
C85 C77 Tm3 134.1(3) . . ?
Tm3 C78 H78 114.9 . . ?
C77 C78 Tm3 78.0(2) . . ?
C77 C78 H78 124.4 . . ?
C79 C78 Tm3 74.5(2) . . ?
C79 C78 C77 111.2(4) . . ?
C79 C78 H78 124.4 . . ?
C78 C79 Tm3 74.6(2) . . ?
C78 C79 C89 129.1(4) . . ?
C80 C79 Tm3 73.0(2) . . ?
C80 C79 C78 105.7(4) . . ?
C80 C79 C89 124.4(4) . . ?
C89 C79 Tm3 125.1(3) . . ?
Tm3 C80 H80 112.8 . . ?
C76 C80 Tm3 78.9(2) . . ?
C76 C80 H80 124.3 . . ?
C79 C80 Tm3 76.0(2) . . ?
C79 C80 C76 111.4(4) . . ?
C79 C80 H80 124.3 . . ?
C82 C81 C76 108.4(3) . . ?
C83 C81 C76 110.4(4) . . ?
C83 C81 C82 106.4(4) . . ?
C84 C81 C76 116.4(4) . . ?
C84 C81 C82 109.2(4) . . ?
C84 C81 C83 105.5(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C77 110.6(4) . . ?
C86 C85 C87 107.2(4) . . ?
C87 C85 C77 107.6(4) . . ?
C88 C85 C77 116.5(4) . . ?
C88 C85 C86 106.6(4) . . ?
C88 C85 C87 107.9(4) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C79 C89 C90 111.5(4) . . ?
C79 C89 C91 110.9(4) . . ?
C79 C89 C92 107.3(4) . . ?
C90 C89 C91 109.6(4) . . ?
C90 C89 C92 108.4(4) . . ?
C92 C89 C91 109.2(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 Tm3 74.7(2) . . ?
C94 C93 C98 132.8(4) . . ?
C97 C93 Tm3 70.5(2) . . ?
C97 C93 C94 106.5(4) . . ?
C97 C93 C98 120.2(4) . . ?
C98 C93 Tm3 125.9(3) . . ?
C93 C94 Tm3 74.4(2) . . ?
C93 C94 C102 133.4(4) . . ?
C95 C94 Tm3 71.3(2) . . ?
C95 C94 C93 106.0(4) . . ?
C95 C94 C102 117.2(4) . . ?
C102 C94 Tm3 134.7(3) . . ?
Tm3 C95 H95 115.0 . . ?
C94 C95 Tm3 77.9(2) . . ?
C94 C95 H95 124.3 . . ?
C96 C95 Tm3 74.5(2) . . ?
C96 C95 C94 111.3(4) . . ?
C96 C95 H95 124.3 . . ?
C95 C96 Tm3 74.7(2) . . ?
C95 C96 C97 105.7(4) . . ?
C95 C96 C106 128.3(4) . . ?
C97 C96 Tm3 73.6(2) . . ?
C97 C96 C106 125.3(4) . . ?
C106 C96 Tm3 124.2(3) . . ?
Tm3 C97 H97 113.5 . . ?
C93 C97 Tm3 78.5(2) . . ?
C93 C97 H97 124.8 . . ?
C96 C97 Tm3 75.1(2) . . ?
C96 C97 C93 110.5(4) . . ?
C96 C97 H97 124.8 . . ?
C99 C98 C93 110.4(3) . . ?
C99 C98 C100 105.3(4) . . ?
C99 C98 C101 106.1(4) . . ?
C100 C98 C93 108.7(4) . . ?
C100 C98 C101 111.1(4) . . ?
C101 C98 C93 114.8(4) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C103 C102 C94 116.3(4) . . ?
C103 C102 C104 108.8(4) . . ?
C103 C102 C105 106.0(4) . . ?
C104 C102 C94 107.3(4) . . ?
C104 C102 C105 107.4(4) . . ?
C105 C102 C94 110.7(4) . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
C102 C104 H10K 109.5 . . ?
C102 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C102 C105 H10M 109.5 . . ?
C102 C105 H10N 109.5 . . ?
C102 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C107 C106 C96 111.3(4) . . ?
C107 C106 C108 108.4(4) . . ?
C107 C106 C109 110.3(4) . . ?
C108 C106 C96 108.1(4) . . ?
C109 C106 C96 111.0(3) . . ?
C109 C106 C108 107.7(4) . . ?
C106 C107 H10P 109.5 . . ?
C106 C107 H10Q 109.5 . . ?
C106 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C106 C108 H10S 109.5 . . ?
C106 C108 H10T 109.5 . . ?
C106 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C106 C109 H10V 109.5 . . ?
C106 C109 H10W 109.5 . . ?
C106 C109 H10X 109.5 . . ?
H10V C109 H10W 109.5 . . ?
H10V C109 H10X 109.5 . . ?
H10W C109 H10X 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tm1 O1 C1 O2 3.2(4) . . . . ?
Tm1 O1 C1 C2 -173.2(3) . . . . ?
Tm1 O2 C1 O1 -3.2(4) . . . . ?
Tm1 O2 C1 C2 173.1(3) . . . . ?
Tm1 C8 C9 C10 67.7(3) . . . . ?
Tm1 C8 C12 C11 -64.3(3) . . . . ?
Tm1 C8 C12 C21 121.1(5) . . . . ?
Tm1 C8 C13 C14 169.2(3) . . . . ?
Tm1 C8 C13 C15 52.8(5) . . . . ?
Tm1 C8 C13 C16 -69.2(6) . . . . ?
Tm1 C9 C10 C11 67.6(3) . . . . ?
Tm1 C9 C10 C17 -124.0(4) . . . . ?
Tm1 C10 C11 C12 71.0(3) . . . . ?
Tm1 C10 C17 C18 -167.0(3) . . . . ?
Tm1 C10 C17 C19 -48.8(5) . . . . ?
Tm1 C10 C17 C20 73.1(5) . . . . ?
Tm1 C11 C12 C8 67.6(3) . . . . ?
Tm1 C11 C12 C21 -116.9(4) . . . . ?
Tm1 C12 C21 C22 163.0(3) . . . . ?
Tm1 C12 C21 C23 -80.5(4) . . . . ?
Tm1 C12 C21 C24 39.2(5) . . . . ?
Tm1 C25 C26 C27 -63.9(3) . . . . ?
Tm1 C25 C26 C34 125.5(5) . . . . ?
Tm1 C25 C29 C28 68.3(3) . . . . ?
Tm1 C25 C30 C31 -75.3(6) . . . . ?
Tm1 C25 C30 C32 47.4(6) . . . . ?
Tm1 C25 C30 C33 163.2(4) . . . . ?
Tm1 C26 C27 C28 -67.5(3) . . . . ?
Tm1 C26 C34 C35 42.7(5) . . . . ?
Tm1 C26 C34 C36 -77.6(4) . . . . ?
Tm1 C26 C34 C37 166.6(3) . . . . ?
Tm1 C27 C28 C29 -68.2(3) . . . . ?
Tm1 C27 C28 C38 126.1(4) . . . . ?
Tm1 C28 C29 C25 -70.8(3) . . . . ?
Tm1 C28 C38 C39 61.8(5) . . . . ?
Tm1 C28 C38 C40 -60.8(5) . . . . ?
Tm1 C28 C38 C41 -179.7(3) . . . . ?
Tm2 O3 C6 O4 -7.1(4) . . . . ?
Tm2 O3 C6 C5 168.4(3) . . . . ?
Tm2 O4 C6 O3 7.2(4) . . . . ?
Tm2 O4 C6 C5 -168.3(3) . . . . ?
Tm2 C42 C43 C44 64.1(3) . . . . ?
Tm2 C42 C43 C51 -138.7(5) . . . . ?
Tm2 C42 C46 C45 -69.9(3) . . . . ?
Tm2 C42 C47 C48 169.9(3) . . . . ?
Tm2 C42 C47 C49 44.6(5) . . . . ?
Tm2 C42 C47 C50 -74.9(5) . . . . ?
Tm2 C43 C44 C45 68.4(3) . . . . ?
Tm2 C43 C51 C52 -81.0(5) . . . . ?
Tm2 C43 C51 C53 158.2(3) . . . . ?
Tm2 C43 C51 C54 42.3(6) . . . . ?
Tm2 C44 C45 C46 67.1(3) . . . . ?
Tm2 C44 C45 C55 -123.1(4) . . . . ?
Tm2 C45 C46 C42 72.1(3) . . . . ?
Tm2 C45 C55 C56 -95.7(4) . . . . ?
Tm2 C45 C55 C57 146.5(3) . . . . ?
Tm2 C45 C55 C58 26.0(5) . . . . ?
Tm2 C59 C60 C61 63.8(3) . . . . ?
Tm2 C59 C60 C68 -136.5(5) . . . . ?
Tm2 C59 C63 C62 -68.0(3) . . . . ?
Tm2 C59 C64 C65 -80.5(4) . . . . ?
Tm2 C59 C64 C66 164.3(3) . . . . ?
Tm2 C59 C64 C67 38.8(5) . . . . ?
Tm2 C60 C61 C62 69.1(3) . . . . ?
Tm2 C60 C68 C69 -73.2(5) . . . . ?
Tm2 C60 C68 C70 165.3(3) . . . . ?
Tm2 C60 C68 C71 48.2(5) . . . . ?
Tm2 C61 C62 C63 68.8(3) . . . . ?
Tm2 C61 C62 C72 -119.4(4) . . . . ?
Tm2 C62 C63 C59 71.0(3) . . . . ?
Tm2 C62 C72 C73 80.9(4) . . . . ?
Tm2 C62 C72 C74 -159.7(3) . . . . ?
Tm2 C62 C72 C75 -41.0(5) . . . . ?
Tm3 O5 C7 O6 -2.5(4) . . . . ?
Tm3 O5 C7 C5 176.8(3) . . . . ?
Tm3 O6 C7 O5 2.5(4) . . . . ?
Tm3 O6 C7 C5 -176.9(3) . . . . ?
Tm3 C76 C77 C78 64.3(3) . . . . ?
Tm3 C76 C77 C85 -136.5(5) . . . . ?
Tm3 C76 C80 C79 -69.9(3) . . . . ?
Tm3 C76 C81 C82 167.5(3) . . . . ?
Tm3 C76 C81 C83 -76.3(4) . . . . ?
Tm3 C76 C81 C84 43.9(5) . . . . ?
Tm3 C77 C78 C79 67.9(3) . . . . ?
Tm3 C77 C85 C86 49.6(5) . . . . ?
Tm3 C77 C85 C87 166.4(3) . . . . ?
Tm3 C77 C85 C88 -72.4(5) . . . . ?
Tm3 C78 C79 C80 66.9(3) . . . . ?
Tm3 C78 C79 C89 -122.9(5) . . . . ?
Tm3 C79 C80 C76 71.8(3) . . . . ?
Tm3 C79 C89 C90 -90.7(4) . . . . ?
Tm3 C79 C89 C91 31.7(5) . . . . ?
Tm3 C79 C89 C92 150.9(3) . . . . ?
Tm3 C93 C94 C95 64.8(3) . . . . ?
Tm3 C93 C94 C102 -137.8(5) . . . . ?
Tm3 C93 C97 C96 -69.2(3) . . . . ?
Tm3 C93 C98 C99 -78.1(4) . . . . ?
Tm3 C93 C98 C100 166.9(3) . . . . ?
Tm3 C93 C98 C101 41.8(5) . . . . ?
Tm3 C94 C95 C96 67.9(3) . . . . ?
Tm3 C94 C102 C103 -72.9(5) . . . . ?
Tm3 C94 C102 C104 165.1(3) . . . . ?
Tm3 C94 C102 C105 48.1(6) . . . . ?
Tm3 C95 C96 C97 67.6(3) . . . . ?
Tm3 C95 C96 C106 -121.8(4) . . . . ?
Tm3 C96 C97 C93 71.4(3) . . . . ?
Tm3 C96 C106 C107 -94.8(4) . . . . ?
Tm3 C96 C106 C108 146.4(3) . . . . ?
Tm3 C96 C106 C109 28.5(5) . . . . ?
O1 C1 C2 C3 -10.6(6) . . . . ?
O1 C1 C2 C4 167.1(4) . . . . ?
O2 C1 C2 C3 173.1(4) . . . . ?
O2 C1 C2 C4 -9.2(6) . . . . ?
C4 C5 C6 Tm2 51.5(18) . . . . ?
C4 C5 C6 O3 -33.2(5) . . . . ?
C4 C5 C6 O4 142.4(4) . . . . ?
C4 C5 C7 O5 -172.5(4) . . . . ?
C4 C5 C7 O6 6.8(6) . . . . ?
C6 C5 C7 O5 -2.7(6) . . . . ?
C6 C5 C7 O6 176.7(3) . . . . ?
C7 C5 C6 Tm2 -118.6(15) . . . . ?
C7 C5 C6 O3 156.7(4) . . . . ?
C7 C5 C6 O4 -27.7(6) . . . . ?
C8 C9 C10 Tm1 -70.3(3) . . . . ?
C8 C9 C10 C11 -2.6(5) . . . . ?
C8 C9 C10 C17 165.7(4) . . . . ?
C8 C12 C21 C22 62.3(6) . . . . ?
C8 C12 C21 C23 178.8(4) . . . . ?
C8 C12 C21 C24 -61.5(6) . . . . ?
C9 C8 C12 Tm1 64.0(3) . . . . ?
C9 C8 C12 C11 -0.3(5) . . . . ?
C9 C8 C12 C21 -174.9(4) . . . . ?
C9 C8 C13 C14 78.7(5) . . . . ?
C9 C8 C13 C15 -37.6(5) . . . . ?
C9 C8 C13 C16 -159.7(4) . . . . ?
C9 C10 C11 Tm1 -68.6(3) . . . . ?
C9 C10 C11 C12 2.4(5) . . . . ?
C9 C10 C17 C18 -69.4(5) . . . . ?
C9 C10 C17 C19 48.8(6) . . . . ?
C9 C10 C17 C20 170.7(4) . . . . ?
C10 C11 C12 Tm1 -69.0(3) . . . . ?
C10 C11 C12 C8 -1.3(5) . . . . ?
C10 C11 C12 C21 174.1(4) . . . . ?
C11 C10 C17 C18 96.5(5) . . . . ?
C11 C10 C17 C19 -145.3(5) . . . . ?
C11 C10 C17 C20 -23.4(6) . . . . ?
C11 C12 C21 C22 -111.7(5) . . . . ?
C11 C12 C21 C23 4.8(5) . . . . ?
C11 C12 C21 C24 124.5(4) . . . . ?
C12 C8 C9 Tm1 -65.9(3) . . . . ?
C12 C8 C9 C10 1.9(5) . . . . ?
C12 C8 C13 C14 -77.5(6) . . . . ?
C12 C8 C13 C15 166.2(5) . . . . ?
C12 C8 C13 C16 44.2(7) . . . . ?
C13 C8 C9 Tm1 132.1(4) . . . . ?
C13 C8 C9 C10 -160.2(4) . . . . ?
C13 C8 C12 Tm1 -137.9(5) . . . . ?
C13 C8 C12 C11 157.8(4) . . . . ?
C13 C8 C12 C21 -16.8(8) . . . . ?
C17 C10 C11 Tm1 123.2(4) . . . . ?
C17 C10 C11 C12 -165.8(4) . . . . ?
C25 C26 C27 Tm1 66.2(3) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C25 C26 C34 C35 -60.9(7) . . . . ?
C25 C26 C34 C36 178.8(5) . . . . ?
C25 C26 C34 C37 63.0(6) . . . . ?
C26 C25 C29 Tm1 -67.1(3) . . . . ?
C26 C25 C29 C28 1.2(5) . . . . ?
C26 C25 C30 C31 39.1(7) . . . . ?
C26 C25 C30 C32 161.8(5) . . . . ?
C26 C25 C30 C33 -82.4(6) . . . . ?
C26 C27 C28 Tm1 70.3(3) . . . . ?
C26 C27 C28 C29 2.1(5) . . . . ?
C26 C27 C28 C38 -163.6(4) . . . . ?
C27 C26 C34 C35 129.5(4) . . . . ?
C27 C26 C34 C36 9.2(6) . . . . ?
C27 C26 C34 C37 -106.6(4) . . . . ?
C27 C28 C29 Tm1 68.7(3) . . . . ?
C27 C28 C29 C25 -2.0(5) . . . . ?
C27 C28 C38 C39 -36.6(6) . . . . ?
C27 C28 C38 C40 -159.2(4) . . . . ?
C27 C28 C38 C41 81.9(5) . . . . ?
C29 C25 C26 Tm1 63.9(3) . . . . ?
C29 C25 C26 C27 0.1(5) . . . . ?
C29 C25 C26 C34 -170.5(4) . . . . ?
C29 C25 C30 C31 -164.8(4) . . . . ?
C29 C25 C30 C32 -42.0(6) . . . . ?
C29 C25 C30 C33 73.7(5) . . . . ?
C29 C28 C38 C39 160.8(4) . . . . ?
C29 C28 C38 C40 38.2(6) . . . . ?
C29 C28 C38 C41 -80.7(5) . . . . ?
C30 C25 C26 Tm1 -137.9(5) . . . . ?
C30 C25 C26 C27 158.2(5) . . . . ?
C30 C25 C26 C34 -12.4(8) . . . . ?
C30 C25 C29 Tm1 131.0(4) . . . . ?
C30 C25 C29 C28 -160.7(4) . . . . ?
C34 C26 C27 Tm1 -121.6(4) . . . . ?
C34 C26 C27 C28 170.9(4) . . . . ?
C38 C28 C29 Tm1 -125.9(4) . . . . ?
C38 C28 C29 C25 163.3(4) . . . . ?
C42 C43 C44 Tm2 -66.5(3) . . . . ?
C42 C43 C44 C45 2.0(5) . . . . ?
C42 C43 C51 C52 34.9(7) . . . . ?
C42 C43 C51 C53 -85.8(6) . . . . ?
C42 C43 C51 C54 158.3(5) . . . . ?
C43 C42 C46 Tm2 67.0(3) . . . . ?
C43 C42 C46 C45 -2.9(5) . . . . ?
C43 C42 C47 C48 65.5(6) . . . . ?
C43 C42 C47 C49 -59.8(6) . . . . ?
C43 C42 C47 C50 -179.3(4) . . . . ?
C43 C44 C45 Tm2 -70.7(3) . . . . ?
C43 C44 C45 C46 -3.7(5) . . . . ?
C43 C44 C45 C55 166.2(4) . . . . ?
C44 C43 C51 C52 -169.6(4) . . . . ?
C44 C43 C51 C53 69.6(5) . . . . ?
C44 C43 C51 C54 -46.3(5) . . . . ?
C44 C45 C46 Tm2 -68.0(3) . . . . ?
C44 C45 C46 C42 4.1(5) . . . . ?
C44 C45 C55 C56 2.5(6) . . . . ?
C44 C45 C55 C57 -115.4(5) . . . . ?
C44 C45 C55 C58 124.2(5) . . . . ?
C46 C42 C43 Tm2 -63.5(3) . . . . ?
C46 C42 C43 C44 0.6(4) . . . . ?
C46 C42 C43 C51 157.8(4) . . . . ?
C46 C42 C47 C48 -103.1(5) . . . . ?
C46 C42 C47 C49 131.7(4) . . . . ?
C46 C42 C47 C50 12.2(6) . . . . ?
C46 C45 C55 C56 170.5(4) . . . . ?
C46 C45 C55 C57 52.6(6) . . . . ?
C46 C45 C55 C58 -67.9(6) . . . . ?
C47 C42 C43 Tm2 126.7(5) . . . . ?
C47 C42 C43 C44 -169.2(4) . . . . ?
C47 C42 C43 C51 -12.0(8) . . . . ?
C47 C42 C46 Tm2 -121.8(4) . . . . ?
C47 C42 C46 C45 168.3(4) . . . . ?
C51 C43 C44 Tm2 131.6(3) . . . . ?
C51 C43 C44 C45 -160.0(4) . . . . ?
C55 C45 C46 Tm2 121.8(4) . . . . ?
C55 C45 C46 C42 -166.2(4) . . . . ?
C59 C60 C61 Tm2 -67.4(3) . . . . ?
C59 C60 C61 C62 1.7(5) . . . . ?
C59 C60 C68 C69 40.7(6) . . . . ?
C59 C60 C68 C70 -80.8(6) . . . . ?
C59 C60 C68 C71 162.1(5) . . . . ?
C60 C59 C63 Tm2 66.0(3) . . . . ?
C60 C59 C63 C62 -2.1(5) . . . . ?
C60 C59 C64 C65 176.4(4) . . . . ?
C60 C59 C64 C66 61.2(6) . . . . ?
C60 C59 C64 C67 -64.3(6) . . . . ?
C60 C61 C62 Tm2 -71.7(3) . . . . ?
C60 C61 C62 C63 -2.9(5) . . . . ?
C60 C61 C62 C72 168.8(4) . . . . ?
C61 C60 C68 C69 -161.5(4) . . . . ?
C61 C60 C68 C70 77.0(5) . . . . ?
C61 C60 C68 C71 -40.0(5) . . . . ?
C61 C62 C63 Tm2 -67.9(3) . . . . ?
C61 C62 C63 C59 3.1(5) . . . . ?
C61 C62 C72 C73 174.9(4) . . . . ?
C61 C62 C72 C74 -65.7(6) . . . . ?
C61 C62 C72 C75 53.0(6) . . . . ?
C63 C59 C60 Tm2 -63.7(3) . . . . ?
C63 C59 C60 C61 0.2(4) . . . . ?
C63 C59 C60 C68 159.9(4) . . . . ?
C63 C59 C64 C65 7.4(6) . . . . ?
C63 C59 C64 C66 -107.8(5) . . . . ?
C63 C59 C64 C67 126.8(4) . . . . ?
C63 C62 C72 C73 -15.1(6) . . . . ?
C63 C62 C72 C74 104.3(5) . . . . ?
C63 C62 C72 C75 -137.0(5) . . . . ?
C64 C59 C60 Tm2 126.3(5) . . . . ?
C64 C59 C60 C61 -169.9(4) . . . . ?
C64 C59 C60 C68 -10.2(8) . . . . ?
C64 C59 C63 Tm2 -122.5(4) . . . . ?
C64 C59 C63 C62 169.5(4) . . . . ?
C68 C60 C61 Tm2 129.3(3) . . . . ?
C68 C60 C61 C62 -161.6(4) . . . . ?
C72 C62 C63 Tm2 120.3(4) . . . . ?
C72 C62 C63 C59 -168.7(4) . . . . ?
C76 C77 C78 Tm3 -66.4(3) . . . . ?
C76 C77 C78 C79 1.5(5) . . . . ?
C76 C77 C85 C86 162.6(4) . . . . ?
C76 C77 C85 C87 -80.5(6) . . . . ?
C76 C77 C85 C88 40.7(7) . . . . ?
C77 C76 C80 Tm3 67.0(3) . . . . ?
C77 C76 C80 C79 -2.9(5) . . . . ?
C77 C76 C81 C82 61.7(6) . . . . ?
C77 C76 C81 C83 177.9(4) . . . . ?
C77 C76 C81 C84 -61.9(6) . . . . ?
C77 C78 C79 Tm3 -70.2(3) . . . . ?
C77 C78 C79 C80 -3.3(5) . . . . ?
C77 C78 C79 C89 166.9(4) . . . . ?
C78 C77 C85 C86 -40.2(5) . . . . ?
C78 C77 C85 C87 76.7(5) . . . . ?
C78 C77 C85 C88 -162.1(4) . . . . ?
C78 C79 C80 Tm3 -68.0(3) . . . . ?
C78 C79 C80 C76 3.8(5) . . . . ?
C78 C79 C89 C90 8.1(7) . . . . ?
C78 C79 C89 C91 130.4(5) . . . . ?
C78 C79 C89 C92 -110.4(5) . . . . ?
C80 C76 C77 Tm3 -63.5(3) . . . . ?
C80 C76 C77 C78 0.8(4) . . . . ?
C80 C76 C77 C85 159.9(4) . . . . ?
C80 C76 C81 C82 -105.8(4) . . . . ?
C80 C76 C81 C83 10.5(5) . . . . ?
C80 C76 C81 C84 130.7(4) . . . . ?
C80 C79 C89 C90 176.6(4) . . . . ?
C80 C79 C89 C91 -61.1(6) . . . . ?
C80 C79 C89 C92 58.1(6) . . . . ?
C81 C76 C77 Tm3 127.7(5) . . . . ?
C81 C76 C77 C78 -167.9(4) . . . . ?
C81 C76 C77 C85 -8.8(8) . . . . ?
C81 C76 C80 Tm3 -122.5(3) . . . . ?
C81 C76 C80 C79 167.6(4) . . . . ?
C85 C77 C78 Tm3 130.6(3) . . . . ?
C85 C77 C78 C79 -161.5(4) . . . . ?
C89 C79 C80 Tm3 121.2(4) . . . . ?
C89 C79 C80 C76 -167.0(4) . . . . ?
C93 C94 C95 Tm3 -66.9(3) . . . . ?
C93 C94 C95 C96 0.9(5) . . . . ?
C93 C94 C102 C103 41.5(7) . . . . ?
C93 C94 C102 C104 -80.5(6) . . . . ?
C93 C94 C102 C105 162.6(5) . . . . ?
C94 C93 C97 Tm3 66.7(3) . . . . ?
C94 C93 C97 C96 -2.5(5) . . . . ?
C94 C93 C98 C99 178.8(4) . . . . ?
C94 C93 C98 C100 63.8(6) . . . . ?
C94 C93 C98 C101 -61.3(6) . . . . ?
C94 C95 C96 Tm3 -70.0(3) . . . . ?
C94 C95 C96 C97 -2.4(5) . . . . ?
C94 C95 C96 C106 168.2(4) . . . . ?
C95 C94 C102 C103 -163.0(4) . . . . ?
C95 C94 C102 C104 75.0(5) . . . . ?
C95 C94 C102 C105 -41.9(5) . . . . ?
C95 C96 C97 Tm3 -68.4(3) . . . . ?
C95 C96 C97 C93 3.0(5) . . . . ?
C95 C96 C106 C107 2.8(6) . . . . ?
C95 C96 C106 C108 -116.1(5) . . . . ?
C95 C96 C106 C109 126.1(5) . . . . ?
C97 C93 C94 Tm3 -63.9(3) . . . . ?
C97 C93 C94 C95 0.9(4) . . . . ?
C97 C93 C94 C102 158.4(5) . . . . ?
C97 C93 C98 C99 8.7(5) . . . . ?
C97 C93 C98 C100 -106.3(4) . . . . ?
C97 C93 C98 C101 128.6(4) . . . . ?
C97 C96 C106 C107 171.7(4) . . . . ?
C97 C96 C106 C108 52.8(5) . . . . ?
C97 C96 C106 C109 -65.0(6) . . . . ?
C98 C93 C94 Tm3 125.1(5) . . . . ?
C98 C93 C94 C95 -170.1(4) . . . . ?
C98 C93 C94 C102 -12.7(8) . . . . ?
C98 C93 C97 Tm3 -120.9(4) . . . . ?
C98 C93 C97 C96 169.9(4) . . . . ?
C102 C94 C95 Tm3 131.3(3) . . . . ?
C102 C94 C95 C96 -160.8(4) . . . . ?
C106 C96 C97 Tm3 120.6(4) . . . . ?
C106 C96 C97 C93 -167.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2118418'
loop_
_audit_author_name
_audit_author_address
'Thomas Simler'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;

_audit_creation_date             2021-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H116 O2 Tm2'
_chemical_formula_sum            'C70 H116 O2 Tm2'
_chemical_formula_weight         1327.48
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.1868(6)
_cell_length_b                   11.4972(4)
_cell_length_c                   31.4355(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.696(2)
_cell_angle_gamma                90
_cell_volume                     6559.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7950
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.072
_cell_measurement_theta_min      2.505
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0738 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8938.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            15689
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_min         1.259
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12934
_reflns_number_total             15689
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.116
_refine_diff_density_min         -2.062
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         15689
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+55.4323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.87192
 0.12808
2. Rigid body (RIGU) restrains
 C5, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C26, C27, C25, C28, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C21(H21), C24(H24), C39(H39), C41(H41), C55(H55), C57(H57)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.8141(5) 0.6934(6) 0.1154(2) 0.0201(16) Uani 1 1 d . . . . .
C2 C 0.8545(4) 0.6844(7) 0.1479(2) 0.0223(17) Uani 1 1 d . . . . .
C3 C 0.7226(4) 0.9367(6) 0.0105(2) 0.0150(14) Uani 1 1 d . . . . .
H3 H 0.760072 0.988071 0.021505 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6670(4) 0.8874(6) 0.0347(2) 0.0160(15) Uani 1 1 d . . . . .
C5 C 0.6234(4) 0.8139(7) 0.0059(2) 0.0178(13) Uani 1 1 d . . . . .
C6 C 0.6547(4) 0.8213(7) -0.0343(2) 0.0189(15) Uani 1 1 d . . . . .
H6 H 0.637530 0.779519 -0.059106 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7142(4) 0.8984(6) -0.0324(2) 0.0173(15) Uani 1 1 d . . . . .
C8 C 0.6589(5) 0.9327(7) 0.0806(2) 0.0223(17) Uani 1 1 d . . . . .
C9 C 0.7327(5) 0.9767(7) 0.1009(2) 0.0258(18) Uani 1 1 d . . . . .
H9A H 0.770070 0.915715 0.099311 0.039 Uiso 1 1 calc R U . . .
H9B H 0.727053 0.996653 0.130852 0.039 Uiso 1 1 calc R U . . .
H9C H 0.748126 1.045834 0.085593 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6311(5) 0.8443(8) 0.1123(2) 0.0262(18) Uani 1 1 d . . . . .
H10A H 0.581181 0.819381 0.102761 0.039 Uiso 1 1 calc R U . . .
H10B H 0.630342 0.880242 0.140520 0.039 Uiso 1 1 calc R U . . .
H10C H 0.663951 0.776658 0.113847 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6064(5) 1.0380(8) 0.0782(3) 0.030(2) Uani 1 1 d . . . . .
H11A H 0.625688 1.097387 0.059549 0.046 Uiso 1 1 calc R U . . .
H11B H 0.602716 1.070387 0.106841 0.046 Uiso 1 1 calc R U . . .
H11C H 0.557553 1.013159 0.066768 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5502(4) 0.7486(7) 0.0112(3) 0.0236(13) Uani 1 1 d . . . . .
C13 C 0.4905(4) 0.8252(8) 0.0286(3) 0.0290(16) Uani 1 1 d . . . . .
H13A H 0.507859 0.855739 0.056598 0.044 Uiso 1 1 calc R U . . .
H13B H 0.445807 0.779053 0.031445 0.044 Uiso 1 1 calc R U . . .
H13C H 0.479580 0.890084 0.008989 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5629(5) 0.6388(8) 0.0389(3) 0.0319(17) Uani 1 1 d . . . . .
H14A H 0.590102 0.580983 0.023232 0.048 Uiso 1 1 calc R U . . .
H14B H 0.515278 0.606295 0.045736 0.048 Uiso 1 1 calc R U . . .
H14C H 0.591447 0.659352 0.065348 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5183(5) 0.7038(8) -0.0331(3) 0.0293(16) Uani 1 1 d . . . . .
H15A H 0.504452 0.770289 -0.051460 0.044 Uiso 1 1 calc R U . . .
H15B H 0.474697 0.655727 -0.029311 0.044 Uiso 1 1 calc R U . . .
H15C H 0.555644 0.657268 -0.046474 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7426(5) 0.9620(7) -0.0707(2) 0.0238(17) Uani 1 1 d . . . . .
C17 C 0.8182(5) 1.0207(8) -0.0606(3) 0.031(2) Uani 1 1 d . . . . .
H17A H 0.814399 1.075610 -0.036960 0.046 Uiso 1 1 calc R U . . .
H17B H 0.832958 1.062483 -0.085804 0.046 Uiso 1 1 calc R U . . .
H17C H 0.855021 0.961178 -0.052475 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7489(6) 0.8807(8) -0.1092(3) 0.035(2) Uani 1 1 d . . . . .
H18A H 0.786238 0.821121 -0.102169 0.053 Uiso 1 1 calc R U . . .
H18B H 0.763154 0.925943 -0.133759 0.053 Uiso 1 1 calc R U . . .
H18C H 0.701211 0.843208 -0.116142 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6866(5) 1.0577(7) -0.0821(3) 0.0278(19) Uani 1 1 d . . . . .
H19A H 0.637415 1.023309 -0.086684 0.042 Uiso 1 1 calc R U . . .
H19B H 0.699768 1.096879 -0.108270 0.042 Uiso 1 1 calc R U . . .
H19C H 0.686686 1.114186 -0.058812 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8832(4) 0.6401(6) -0.0060(2) 0.0172(13) Uani 1 1 d . . . . .
C21 C 0.8319(4) 0.6186(7) -0.0410(2) 0.0179(15) Uani 1 1 d . . . . .
H21 H 0.830837 0.658932 -0.067362 0.021 Uiso 1 1 calc R U . . .
C22 C 0.7820(4) 0.5285(7) -0.0312(2) 0.0166(15) Uani 1 1 d . . . . .
C23 C 0.8030(4) 0.4935(6) 0.0125(2) 0.0161(14) Uani 1 1 d . . . . .
C24 C 0.8641(4) 0.5646(6) 0.0259(2) 0.0172(15) Uani 1 1 d . . . . .
H24 H 0.888864 0.560991 0.053407 0.021 Uiso 1 1 calc R U . . .
C25 C 0.9450(4) 0.7298(7) -0.0021(2) 0.0205(13) Uani 1 1 d . . . . .
C26 C 1.0128(4) 0.6760(8) 0.0211(3) 0.0318(18) Uani 1 1 d . . . . .
H26A H 1.002279 0.659283 0.050726 0.048 Uiso 1 1 calc R U . . .
H26B H 1.054189 0.730377 0.020765 0.048 Uiso 1 1 calc R U . . .
H26C H 1.025420 0.603537 0.006896 0.048 Uiso 1 1 calc R U . . .
C27 C 0.9205(5) 0.8345(8) 0.0242(3) 0.0290(16) Uani 1 1 d . . . . .
H27A H 0.875939 0.868903 0.010126 0.044 Uiso 1 1 calc R U . . .
H27B H 0.959851 0.892825 0.026221 0.044 Uiso 1 1 calc R U . . .
H27C H 0.909972 0.808482 0.052835 0.044 Uiso 1 1 calc R U . . .
C28 C 0.9664(5) 0.7697(8) -0.0456(3) 0.0272(16) Uani 1 1 d . . . . .
H28A H 0.985964 0.703591 -0.061030 0.041 Uiso 1 1 calc R U . . .
H28B H 1.004208 0.830382 -0.042174 0.041 Uiso 1 1 calc R U . . .
H28C H 0.922977 0.800907 -0.061818 0.041 Uiso 1 1 calc R U . . .
C29 C 0.7324(5) 0.4716(7) -0.0669(2) 0.0199(16) Uani 1 1 d . . . . .
C30 C 0.7138(5) 0.5583(8) -0.1029(3) 0.0263(18) Uani 1 1 d . . . . .
H30A H 0.691591 0.628031 -0.091279 0.039 Uiso 1 1 calc R U . . .
H30B H 0.679006 0.522559 -0.124164 0.039 Uiso 1 1 calc R U . . .
H30C H 0.758982 0.579727 -0.116438 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7768(5) 0.3712(8) -0.0865(3) 0.031(2) Uani 1 1 d . . . . .
H31A H 0.821556 0.402761 -0.097902 0.047 Uiso 1 1 calc R U . . .
H31B H 0.746436 0.333992 -0.109545 0.047 Uiso 1 1 calc R U . . .
H31C H 0.790316 0.313592 -0.064386 0.047 Uiso 1 1 calc R U . . .
C32 C 0.6588(5) 0.4234(8) -0.0543(3) 0.0287(19) Uani 1 1 d . . . . .
H32A H 0.667239 0.351916 -0.037780 0.043 Uiso 1 1 calc R U . . .
H32B H 0.627382 0.406366 -0.080078 0.043 Uiso 1 1 calc R U . . .
H32C H 0.634513 0.481058 -0.037052 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7779(4) 0.3950(7) 0.0412(2) 0.0187(15) Uani 1 1 d . . . . .
C34 C 0.6993(5) 0.4149(8) 0.0560(3) 0.0309(19) Uani 1 1 d . . . . .
H34A H 0.698174 0.487533 0.072208 0.046 Uiso 1 1 calc R U . . .
H34B H 0.685700 0.349879 0.074013 0.046 Uiso 1 1 calc R U . . .
H34C H 0.664304 0.419879 0.030982 0.046 Uiso 1 1 calc R U . . .
C35 C 0.8288(5) 0.3889(7) 0.0828(2) 0.0244(18) Uani 1 1 d . . . . .
H35A H 0.879531 0.373184 0.075694 0.037 Uiso 1 1 calc R U . . .
H35B H 0.811954 0.326455 0.101056 0.037 Uiso 1 1 calc R U . . .
H35C H 0.827020 0.463240 0.097978 0.037 Uiso 1 1 calc R U . . .
C36 C 0.7822(5) 0.2754(7) 0.0199(3) 0.0290(19) Uani 1 1 d . . . . .
H36A H 0.747154 0.272271 -0.005033 0.043 Uiso 1 1 calc R U . . .
H36B H 0.770061 0.214837 0.040269 0.043 Uiso 1 1 calc R U . . .
H36C H 0.832247 0.262666 0.011018 0.043 Uiso 1 1 calc R U . . .
C37 C 0.9299(5) 0.9131(8) 0.2782(3) 0.0273(19) Uani 1 1 d . . . . .
C38 C 0.8649(5) 0.8809(7) 0.2530(3) 0.0258(18) Uani 1 1 d . . . . .
C39 C 0.8765(4) 0.9143(7) 0.2101(2) 0.0213(16) Uani 1 1 d . . . . .
H39 H 0.842479 0.901301 0.186342 0.026 Uiso 1 1 calc R U . . .
C40 C 0.9448(5) 0.9687(7) 0.2081(3) 0.0229(17) Uani 1 1 d . . . . .
C41 C 0.9783(5) 0.9648(7) 0.2503(3) 0.0274(18) Uani 1 1 d . . . . .
H41 H 1.026311 0.992856 0.258504 0.033 Uiso 1 1 calc R U . . .
C42 C 0.9455(6) 0.9273(10) 0.3273(3) 0.044(3) Uani 1 1 d . . . . .
C43 C 1.0295(6) 0.9377(12) 0.3383(3) 0.055(3) Uani 1 1 d . . . . .
H43A H 1.053958 0.865919 0.330015 0.082 Uiso 1 1 calc R U . . .
H43B H 1.038688 0.950220 0.368985 0.082 Uiso 1 1 calc R U . . .
H43C H 1.049129 1.003541 0.322737 0.082 Uiso 1 1 calc R U . . .
C44 C 0.9185(6) 0.8264(11) 0.3539(3) 0.049(3) Uani 1 1 d . . . . .
H44A H 0.864573 0.822862 0.350883 0.074 Uiso 1 1 calc R U . . .
H44B H 0.934567 0.838508 0.383922 0.074 Uiso 1 1 calc R U . . .
H44C H 0.939058 0.753283 0.343923 0.074 Uiso 1 1 calc R U . . .
C45 C 0.9105(7) 1.0417(11) 0.3405(4) 0.062(4) Uani 1 1 d . . . . .
H45A H 0.932871 1.106574 0.325825 0.093 Uiso 1 1 calc R U . . .
H45B H 0.918869 1.051943 0.371423 0.093 Uiso 1 1 calc R U . . .
H45C H 0.857448 1.039706 0.332881 0.093 Uiso 1 1 calc R U . . .
C46 C 0.7897(5) 0.8280(8) 0.2638(3) 0.031(2) Uani 1 1 d . . . . .
C47 C 0.7516(6) 0.9017(11) 0.2962(3) 0.048(3) Uani 1 1 d . . . . .
H47A H 0.782334 0.904522 0.322953 0.072 Uiso 1 1 calc R U . . .
H47B H 0.703741 0.867230 0.301401 0.072 Uiso 1 1 calc R U . . .
H47C H 0.744289 0.980767 0.285043 0.072 Uiso 1 1 calc R U . . .
C48 C 0.7959(6) 0.7014(10) 0.2791(3) 0.043(2) Uani 1 1 d . . . . .
H48A H 0.818155 0.654043 0.257403 0.064 Uiso 1 1 calc R U . . .
H48B H 0.746707 0.671345 0.283894 0.064 Uiso 1 1 calc R U . . .
H48C H 0.826834 0.697968 0.305773 0.064 Uiso 1 1 calc R U . . .
C49 C 0.7378(5) 0.8223(9) 0.2229(3) 0.031(2) Uani 1 1 d . . . . .
H49A H 0.729456 0.901074 0.211624 0.046 Uiso 1 1 calc R U . . .
H49B H 0.690657 0.787916 0.229595 0.046 Uiso 1 1 calc R U . . .
H49C H 0.760437 0.774480 0.201465 0.046 Uiso 1 1 calc R U . . .
C50 C 0.9764(5) 1.0162(7) 0.1674(3) 0.0280(19) Uani 1 1 d . . . . .
C51 C 1.0439(6) 1.0914(9) 0.1785(3) 0.041(2) Uani 1 1 d . . . . .
H51A H 1.083409 1.043014 0.191787 0.061 Uiso 1 1 calc R U . . .
H51B H 1.031146 1.152621 0.198453 0.061 Uiso 1 1 calc R U . . .
H51C H 1.060583 1.126863 0.152497 0.061 Uiso 1 1 calc R U . . .
C52 C 0.9168(6) 1.0892(10) 0.1441(4) 0.053(3) Uani 1 1 d . . . . .
H52A H 0.934140 1.115583 0.116870 0.080 Uiso 1 1 calc R U . . .
H52B H 0.905786 1.156816 0.161598 0.080 Uiso 1 1 calc R U . . .
H52C H 0.872185 1.042247 0.138907 0.080 Uiso 1 1 calc R U . . .
C53 C 0.9979(6) 0.9152(9) 0.1393(3) 0.040(2) Uani 1 1 d . . . . .
H53A H 1.017518 0.945679 0.113203 0.061 Uiso 1 1 calc R U . . .
H53B H 0.954368 0.867252 0.131817 0.061 Uiso 1 1 calc R U . . .
H53C H 1.035538 0.867666 0.154733 0.061 Uiso 1 1 calc R U . . .
C54 C 1.0511(4) 0.5694(7) 0.2533(2) 0.0201(16) Uani 1 1 d . . . . .
C55 C 1.0929(4) 0.6679(7) 0.2683(3) 0.0246(17) Uani 1 1 d . . . . .
H55 H 1.099372 0.690339 0.297389 0.030 Uiso 1 1 calc R U . . .
C56 C 1.1234(4) 0.7275(7) 0.2345(2) 0.0216(16) Uani 1 1 d . . . . .
C57 C 1.0969(4) 0.6663(7) 0.1975(2) 0.0195(15) Uani 1 1 d . . . . .
H57 H 1.107122 0.687592 0.169336 0.023 Uiso 1 1 calc R U . . .
C58 C 1.0536(4) 0.5699(7) 0.2077(2) 0.0179(15) Uani 1 1 d . . . . .
C59 C 1.0188(4) 0.4843(7) 0.2843(2) 0.0234(17) Uani 1 1 d . . . . .
C60 C 1.0404(5) 0.5198(9) 0.3304(3) 0.036(2) Uani 1 1 d . . . . .
H60A H 1.094169 0.521920 0.334863 0.054 Uiso 1 1 calc R U . . .
H60B H 1.020423 0.463238 0.349954 0.054 Uiso 1 1 calc R U . . .
H60C H 1.020245 0.597067 0.335951 0.054 Uiso 1 1 calc R U . . .
C61 C 1.0489(6) 0.3603(8) 0.2788(3) 0.041(2) Uani 1 1 d . . . . .
H61A H 1.027391 0.326807 0.252123 0.062 Uiso 1 1 calc R U . . .
H61B H 1.035950 0.311867 0.302814 0.062 Uiso 1 1 calc R U . . .
H61C H 1.102671 0.363277 0.277838 0.062 Uiso 1 1 calc R U . . .
C62 C 0.9350(5) 0.4845(11) 0.2795(3) 0.044(3) Uani 1 1 d . . . . .
H62A H 0.916565 0.560612 0.287912 0.066 Uiso 1 1 calc R U . . .
H62B H 0.915847 0.424056 0.297741 0.066 Uiso 1 1 calc R U . . .
H62C H 0.918760 0.468977 0.249694 0.066 Uiso 1 1 calc R U . . .
C63 C 1.1925(4) 0.8056(7) 0.2379(3) 0.0231(17) Uani 1 1 d . . . . .
C64 C 1.2565(5) 0.7237(9) 0.2499(4) 0.042(2) Uani 1 1 d . . . . .
H64A H 1.248846 0.687268 0.277502 0.063 Uiso 1 1 calc R U . . .
H64B H 1.302681 0.767808 0.251979 0.063 Uiso 1 1 calc R U . . .
H64C H 1.259044 0.663297 0.228082 0.063 Uiso 1 1 calc R U . . .
C65 C 1.1883(6) 0.8955(9) 0.2728(3) 0.043(3) Uani 1 1 d . . . . .
H65A H 1.151219 0.954178 0.264051 0.065 Uiso 1 1 calc R U . . .
H65B H 1.236381 0.933078 0.277936 0.065 Uiso 1 1 calc R U . . .
H65C H 1.174392 0.857557 0.299031 0.065 Uiso 1 1 calc R U . . .
C66 C 1.2059(5) 0.8623(9) 0.1961(3) 0.038(2) Uani 1 1 d . . . . .
H66A H 1.215343 0.802298 0.174953 0.057 Uiso 1 1 calc R U . . .
H66B H 1.248709 0.913953 0.199712 0.057 Uiso 1 1 calc R U . . .
H66C H 1.162428 0.907555 0.186258 0.057 Uiso 1 1 calc R U . . .
C67 C 1.0319(4) 0.4798(7) 0.1722(2) 0.0210(16) Uani 1 1 d . . . . .
C68 C 1.0980(5) 0.3971(8) 0.1695(3) 0.032(2) Uani 1 1 d . . . . .
H68A H 1.142932 0.442669 0.166641 0.048 Uiso 1 1 calc R U . . .
H68B H 1.089731 0.346113 0.144629 0.048 Uiso 1 1 calc R U . . .
H68C H 1.103342 0.349784 0.195417 0.048 Uiso 1 1 calc R U . . .
C69 C 0.9613(5) 0.4107(7) 0.1770(3) 0.0253(17) Uani 1 1 d . . . . .
H69A H 0.965389 0.367270 0.203850 0.038 Uiso 1 1 calc R U . . .
H69B H 0.953829 0.356174 0.153113 0.038 Uiso 1 1 calc R U . . .
H69C H 0.919348 0.464152 0.177042 0.038 Uiso 1 1 calc R U . . .
C70 C 1.0208(5) 0.5399(7) 0.1281(2) 0.0242(17) Uani 1 1 d . . . . .
H70A H 0.985128 0.603402 0.129755 0.036 Uiso 1 1 calc R U . . .
H70B H 1.002309 0.483111 0.106780 0.036 Uiso 1 1 calc R U . . .
H70C H 1.067960 0.571315 0.119923 0.036 Uiso 1 1 calc R U . . .
O1 O 0.7727(3) 0.7057(5) 0.08175(16) 0.0214(11) Uani 1 1 d . . . . .
O2 O 0.8988(3) 0.6726(5) 0.18164(17) 0.0248(12) Uani 1 1 d . . . . .
Tm1 Tm 0.75558(2) 0.71334(3) 0.01621(2) 0.01401(8) Uani 1 1 d . . . . .
Tm2 Tm 0.97405(2) 0.75260(3) 0.22478(2) 0.01805(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.226(10) . ?
C1 O1 1.265(9) . ?
C2 O2 1.296(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(10) . ?
C3 C7 1.419(10) . ?
C3 Tm1 2.641(7) . ?
C4 C5 1.439(10) . ?
C4 C8 1.550(10) . ?
C4 Tm1 2.657(7) . ?
C5 C6 1.423(10) . ?
C5 C12 1.546(10) . ?
C5 Tm1 2.669(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(11) . ?
C6 Tm1 2.656(7) . ?
C7 C16 1.527(10) . ?
C7 Tm1 2.699(7) . ?
C8 C9 1.535(11) . ?
C8 C10 1.531(11) . ?
C8 C11 1.540(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.527(12) . ?
C12 C14 1.543(11) . ?
C12 C15 1.563(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.545(12) . ?
C16 C18 1.538(11) . ?
C16 C19 1.525(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.416(10) . ?
C20 C24 1.387(10) . ?
C20 C25 1.526(10) . ?
C20 Tm1 2.606(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.424(10) . ?
C21 Tm1 2.581(7) . ?
C22 C23 1.456(10) . ?
C22 C29 1.541(10) . ?
C22 Tm1 2.657(7) . ?
C23 C24 1.421(10) . ?
C23 C33 1.536(10) . ?
C23 Tm1 2.676(7) . ?
C24 H24 0.9500 . ?
C24 Tm1 2.614(7) . ?
C25 C26 1.522(11) . ?
C25 C27 1.541(11) . ?
C25 C28 1.519(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.529(11) . ?
C29 C31 1.558(11) . ?
C29 C32 1.524(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.549(11) . ?
C33 C35 1.555(10) . ?
C33 C36 1.532(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.430(12) . ?
C37 C41 1.415(13) . ?
C37 C42 1.558(11) . ?
C37 Tm2 2.655(8) . ?
C38 C39 1.430(11) . ?
C38 C46 1.553(13) . ?
C38 Tm2 2.671(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(11) . ?
C39 Tm2 2.591(8) . ?
C40 C41 1.424(11) . ?
C40 C50 1.535(12) . ?
C40 Tm2 2.588(8) . ?
C41 H41 0.9500 . ?
C41 Tm2 2.568(8) . ?
C42 C43 1.550(15) . ?
C42 C44 1.530(16) . ?
C42 C45 1.530(15) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.527(12) . ?
C46 C48 1.535(14) . ?
C46 C49 1.546(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.524(13) . ?
C50 C52 1.521(13) . ?
C50 C53 1.527(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.427(11) . ?
C54 C58 1.437(10) . ?
C54 C59 1.525(11) . ?
C54 Tm2 2.653(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.409(11) . ?
C55 Tm2 2.667(8) . ?
C56 C57 1.416(11) . ?
C56 C63 1.542(11) . ?
C56 Tm2 2.730(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.408(10) . ?
C57 Tm2 2.638(8) . ?
C58 C67 1.555(10) . ?
C58 Tm2 2.625(8) . ?
C59 C60 1.534(11) . ?
C59 C61 1.542(13) . ?
C59 C62 1.521(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.525(12) . ?
C63 C65 1.513(12) . ?
C63 C66 1.502(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.540(11) . ?
C67 C69 1.526(11) . ?
C67 C70 1.549(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O1 Tm1 2.066(5) . ?
O2 Tm2 2.078(5) . ?

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 C1 O1 178.4(8) . . ?
C1 C2 O2 178.1(9) . . ?
C4 C3 H3 124.8 . . ?
C4 C3 Tm1 75.1(4) . . ?
C7 C3 H3 124.8 . . ?
C7 C3 C4 110.4(6) . . ?
C7 C3 Tm1 76.9(4) . . ?
Tm1 C3 H3 115.1 . . ?
C3 C4 C5 106.2(6) . . ?
C3 C4 C8 118.6(7) . . ?
C3 C4 Tm1 73.8(4) . . ?
C5 C4 C8 134.5(7) . . ?
C5 C4 Tm1 74.8(4) . . ?
C8 C4 Tm1 123.5(5) . . ?
C4 C5 C12 131.3(7) . . ?
C4 C5 Tm1 73.9(4) . . ?
C6 C5 C4 106.8(6) . . ?
C6 C5 C12 121.4(7) . . ?
C6 C5 Tm1 74.0(4) . . ?
C12 C5 Tm1 123.5(5) . . ?
C5 C6 H6 124.7 . . ?
C5 C6 Tm1 75.0(4) . . ?
C7 C6 C5 110.7(7) . . ?
C7 C6 H6 124.7 . . ?
C7 C6 Tm1 76.6(4) . . ?
Tm1 C6 H6 115.6 . . ?
C3 C7 C16 125.4(7) . . ?
C3 C7 Tm1 72.3(4) . . ?
C6 C7 C3 105.9(6) . . ?
C6 C7 C16 124.8(7) . . ?
C6 C7 Tm1 73.2(4) . . ?
C16 C7 Tm1 136.7(5) . . ?
C9 C8 C4 111.4(7) . . ?
C9 C8 C11 106.5(7) . . ?
C10 C8 C4 116.0(7) . . ?
C10 C8 C9 105.4(6) . . ?
C10 C8 C11 108.9(7) . . ?
C11 C8 C4 108.3(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 C15 109.7(6) . . ?
C13 C12 C5 113.3(7) . . ?
C13 C12 C14 110.7(7) . . ?
C13 C12 C15 106.2(7) . . ?
C14 C12 C5 111.1(7) . . ?
C14 C12 C15 105.5(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 C17 112.8(7) . . ?
C7 C16 C18 111.9(6) . . ?
C18 C16 C17 108.5(7) . . ?
C19 C16 C7 106.0(7) . . ?
C19 C16 C17 107.8(7) . . ?
C19 C16 C18 109.6(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 128.8(7) . . ?
C21 C20 Tm1 73.2(4) . . ?
C24 C20 C21 105.6(7) . . ?
C24 C20 C25 125.5(7) . . ?
C24 C20 Tm1 74.9(4) . . ?
C25 C20 Tm1 115.1(5) . . ?
C20 C21 H21 124.6 . . ?
C20 C21 C22 110.9(7) . . ?
C20 C21 Tm1 75.1(4) . . ?
C22 C21 H21 124.6 . . ?
C22 C21 Tm1 77.2(4) . . ?
Tm1 C21 H21 114.9 . . ?
C21 C22 C23 105.8(6) . . ?
C21 C22 C29 120.1(6) . . ?
C21 C22 Tm1 71.3(4) . . ?
C23 C22 C29 132.6(7) . . ?
C23 C22 Tm1 74.9(4) . . ?
C29 C22 Tm1 129.1(5) . . ?
C22 C23 C33 133.4(7) . . ?
C22 C23 Tm1 73.4(4) . . ?
C24 C23 C22 105.9(6) . . ?
C24 C23 C33 120.4(6) . . ?
C24 C23 Tm1 72.0(4) . . ?
C33 C23 Tm1 124.2(5) . . ?
C20 C24 C23 111.8(7) . . ?
C20 C24 H24 124.1 . . ?
C20 C24 Tm1 74.3(4) . . ?
C23 C24 H24 124.1 . . ?
C23 C24 Tm1 76.8(4) . . ?
Tm1 C24 H24 116.4 . . ?
C20 C25 C27 109.5(6) . . ?
C26 C25 C20 109.5(6) . . ?
C26 C25 C27 108.4(7) . . ?
C28 C25 C20 111.2(6) . . ?
C28 C25 C26 108.0(7) . . ?
C28 C25 C27 110.3(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 C31 108.0(7) . . ?
C30 C29 C22 110.8(6) . . ?
C30 C29 C31 106.6(6) . . ?
C32 C29 C22 116.5(6) . . ?
C32 C29 C30 105.9(7) . . ?
C32 C29 C31 108.6(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 C34 112.5(6) . . ?
C23 C33 C35 110.1(6) . . ?
C34 C33 C35 105.4(6) . . ?
C36 C33 C23 112.3(6) . . ?
C36 C33 C34 109.7(7) . . ?
C36 C33 C35 106.4(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 131.9(8) . . ?
C38 C37 Tm2 75.0(4) . . ?
C41 C37 C38 106.9(7) . . ?
C41 C37 C42 119.2(8) . . ?
C41 C37 Tm2 70.9(5) . . ?
C42 C37 Tm2 131.0(6) . . ?
C37 C38 C39 106.7(8) . . ?
C37 C38 C46 133.5(7) . . ?
C37 C38 Tm2 73.8(5) . . ?
C39 C38 C46 119.7(7) . . ?
C39 C38 Tm2 71.2(4) . . ?
C46 C38 Tm2 122.6(6) . . ?
C38 C39 H39 124.8 . . ?
C38 C39 Tm2 77.3(5) . . ?
C40 C39 C38 110.4(7) . . ?
C40 C39 H39 124.8 . . ?
C40 C39 Tm2 74.2(5) . . ?
Tm2 C39 H39 115.5 . . ?
C39 C40 C41 105.8(7) . . ?
C39 C40 C50 125.3(7) . . ?
C39 C40 Tm2 74.5(5) . . ?
C41 C40 C50 128.8(8) . . ?
C41 C40 Tm2 73.2(5) . . ?
C50 C40 Tm2 115.3(5) . . ?
C37 C41 C40 110.2(7) . . ?
C37 C41 H41 124.9 . . ?
C37 C41 Tm2 77.7(5) . . ?
C40 C41 H41 124.9 . . ?
C40 C41 Tm2 74.7(5) . . ?
Tm2 C41 H41 114.6 . . ?
C43 C42 C37 110.1(8) . . ?
C44 C42 C37 114.6(9) . . ?
C44 C42 C43 106.4(9) . . ?
C44 C42 C45 110.4(9) . . ?
C45 C42 C37 107.9(8) . . ?
C45 C42 C43 107.1(10) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C38 111.8(8) . . ?
C47 C46 C48 110.1(8) . . ?
C47 C46 C49 107.4(7) . . ?
C48 C46 C38 113.1(7) . . ?
C48 C46 C49 104.5(8) . . ?
C49 C46 C38 109.5(7) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C40 110.5(7) . . ?
C51 C50 C53 109.4(8) . . ?
C52 C50 C40 107.8(8) . . ?
C52 C50 C51 109.6(8) . . ?
C52 C50 C53 110.0(8) . . ?
C53 C50 C40 109.6(7) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C58 106.1(7) . . ?
C55 C54 C59 121.1(7) . . ?
C55 C54 Tm2 75.0(4) . . ?
C58 C54 C59 132.7(7) . . ?
C58 C54 Tm2 73.1(4) . . ?
C59 C54 Tm2 120.6(5) . . ?
C54 C55 H55 124.3 . . ?
C54 C55 Tm2 73.9(4) . . ?
C56 C55 C54 111.3(7) . . ?
C56 C55 H55 124.3 . . ?
C56 C55 Tm2 77.3(4) . . ?
Tm2 C55 H55 116.1 . . ?
C55 C56 C57 104.3(7) . . ?
C55 C56 C63 126.1(7) . . ?
C55 C56 Tm2 72.4(4) . . ?
C57 C56 C63 125.5(7) . . ?
C57 C56 Tm2 71.1(4) . . ?
C63 C56 Tm2 138.3(5) . . ?
C56 C57 H57 124.1 . . ?
C56 C57 Tm2 78.3(5) . . ?
C58 C57 C56 111.8(7) . . ?
C58 C57 H57 124.1 . . ?
C58 C57 Tm2 74.0(4) . . ?
Tm2 C57 H57 115.2 . . ?
C54 C58 C67 133.7(7) . . ?
C54 C58 Tm2 75.3(4) . . ?
C57 C58 C54 106.4(7) . . ?
C57 C58 C67 118.8(7) . . ?
C57 C58 Tm2 75.0(5) . . ?
C67 C58 Tm2 124.2(5) . . ?
C54 C59 C60 110.3(7) . . ?
C54 C59 C61 111.6(7) . . ?
C60 C59 C61 106.3(7) . . ?
C62 C59 C54 111.1(7) . . ?
C62 C59 C60 106.7(7) . . ?
C62 C59 C61 110.6(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C56 105.2(6) . . ?
C65 C63 C56 111.7(7) . . ?
C65 C63 C64 108.4(8) . . ?
C66 C63 C56 111.6(7) . . ?
C66 C63 C64 108.7(8) . . ?
C66 C63 C65 110.9(8) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C58 106.8(6) . . ?
C68 C67 C70 106.5(7) . . ?
C69 C67 C58 116.9(7) . . ?
C69 C67 C68 110.4(7) . . ?
C69 C67 C70 105.0(6) . . ?
C70 C67 C58 110.9(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C1 O1 Tm1 151.9(5) . . ?
C2 O2 Tm2 146.7(5) . . ?
C3 Tm1 C4 31.1(2) . . ?
C3 Tm1 C5 51.1(2) . . ?
C3 Tm1 C6 50.2(2) . . ?
C3 Tm1 C7 30.8(2) . . ?
C3 Tm1 C22 142.0(2) . . ?
C3 Tm1 C23 171.1(2) . . ?
C4 Tm1 C5 31.4(2) . . ?
C4 Tm1 C7 51.6(2) . . ?
C4 Tm1 C23 157.4(2) . . ?
C5 Tm1 C7 51.2(2) . . ?
C5 Tm1 C23 134.0(2) . . ?
C6 Tm1 C4 51.2(2) . . ?
C6 Tm1 C5 31.0(2) . . ?
C6 Tm1 C7 30.2(2) . . ?
C6 Tm1 C22 100.4(2) . . ?
C6 Tm1 C23 128.8(2) . . ?
C20 Tm1 C3 119.9(2) . . ?
C20 Tm1 C4 149.9(2) . . ?
C20 Tm1 C5 156.7(2) . . ?
C20 Tm1 C6 125.7(2) . . ?
C20 Tm1 C7 108.9(2) . . ?
C20 Tm1 C22 52.8(2) . . ?
C20 Tm1 C23 52.2(2) . . ?
C20 Tm1 C24 30.8(2) . . ?
C21 Tm1 C3 119.5(2) . . ?
C21 Tm1 C4 146.2(2) . . ?
C21 Tm1 C5 128.2(2) . . ?
C21 Tm1 C6 99.3(2) . . ?
C21 Tm1 C7 94.6(2) . . ?
C21 Tm1 C20 31.7(2) . . ?
C21 Tm1 C22 31.5(2) . . ?
C21 Tm1 C23 51.8(2) . . ?
C21 Tm1 C24 50.9(2) . . ?
C22 Tm1 C4 149.2(2) . . ?
C22 Tm1 C5 118.2(2) . . ?
C22 Tm1 C7 111.5(2) . . ?
C22 Tm1 C23 31.7(2) . . ?
C23 Tm1 C7 143.0(2) . . ?
C24 Tm1 C3 144.1(2) . . ?
C24 Tm1 C4 158.6(2) . . ?
C24 Tm1 C5 164.8(2) . . ?
C24 Tm1 C6 149.6(2) . . ?
C24 Tm1 C7 139.7(2) . . ?
C24 Tm1 C22 51.7(2) . . ?
C24 Tm1 C23 31.1(2) . . ?
O1 Tm1 C3 97.4(2) . . ?
O1 Tm1 C4 82.4(2) . . ?
O1 Tm1 C5 102.5(2) . . ?
O1 Tm1 C6 132.1(2) . . ?
O1 Tm1 C7 128.1(2) . . ?
O1 Tm1 C20 100.0(2) . . ?
O1 Tm1 C21 128.5(2) . . ?
O1 Tm1 C22 120.3(2) . . ?
O1 Tm1 C23 88.6(2) . . ?
O1 Tm1 C24 78.0(2) . . ?
C37 Tm2 C38 31.1(3) . . ?
C37 Tm2 C55 101.4(3) . . ?
C37 Tm2 C56 110.0(2) . . ?
C38 Tm2 C56 141.0(2) . . ?
C39 Tm2 C37 51.8(2) . . ?
C39 Tm2 C38 31.5(2) . . ?
C39 Tm2 C54 166.0(2) . . ?
C39 Tm2 C55 151.2(2) . . ?
C39 Tm2 C56 139.6(2) . . ?
C39 Tm2 C57 142.9(2) . . ?
C39 Tm2 C58 156.6(2) . . ?
C40 Tm2 C37 52.7(3) . . ?
C40 Tm2 C38 52.4(3) . . ?
C40 Tm2 C39 31.3(3) . . ?
C40 Tm2 C54 158.1(2) . . ?
C40 Tm2 C55 127.1(3) . . ?
C40 Tm2 C56 108.3(2) . . ?
C40 Tm2 C57 117.6(3) . . ?
C40 Tm2 C58 146.7(2) . . ?
C41 Tm2 C37 31.4(3) . . ?
C41 Tm2 C38 51.7(3) . . ?
C41 Tm2 C39 51.7(3) . . ?
C41 Tm2 C40 32.1(3) . . ?
C41 Tm2 C54 130.1(3) . . ?
C41 Tm2 C55 100.3(3) . . ?
C41 Tm2 C56 93.2(3) . . ?
C41 Tm2 C57 116.7(3) . . ?
C41 Tm2 C58 144.9(3) . . ?
C54 Tm2 C37 120.8(2) . . ?
C54 Tm2 C38 135.6(2) . . ?
C54 Tm2 C55 31.1(2) . . ?
C54 Tm2 C56 51.5(2) . . ?
C55 Tm2 C38 128.8(3) . . ?
C55 Tm2 C56 30.2(2) . . ?
C57 Tm2 C37 139.8(2) . . ?
C57 Tm2 C38 168.3(2) . . ?
C57 Tm2 C54 51.0(2) . . ?
C57 Tm2 C55 49.7(2) . . ?
C57 Tm2 C56 30.5(2) . . ?
C58 Tm2 C37 151.5(2) . . ?
C58 Tm2 C38 160.2(3) . . ?
C58 Tm2 C54 31.6(2) . . ?
C58 Tm2 C55 51.2(2) . . ?
C58 Tm2 C56 51.7(2) . . ?
C58 Tm2 C57 31.0(2) . . ?
O2 Tm2 C37 120.5(2) . . ?
O2 Tm2 C38 89.3(2) . . ?
O2 Tm2 C39 77.7(2) . . ?
O2 Tm2 C40 100.1(2) . . ?
O2 Tm2 C41 129.0(2) . . ?
O2 Tm2 C54 100.4(2) . . ?
O2 Tm2 C55 130.6(2) . . ?
O2 Tm2 C56 129.4(2) . . ?
O2 Tm2 C57 99.1(2) . . ?
O2 Tm2 C58 82.0(2) . . ?

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
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C4 C5 C12 -171.7(8) . . . . ?
C3 C4 C5 Tm1 67.6(5) . . . . ?
C3 C4 C8 C9 -28.8(9) . . . . ?
C3 C4 C8 C10 -149.3(7) . . . . ?
C3 C4 C8 C11 87.9(8) . . . . ?
C3 C7 C16 C17 37.3(11) . . . . ?
C3 C7 C16 C18 160.1(8) . . . . ?
C3 C7 C16 C19 -80.4(9) . . . . ?
C4 C3 C7 C6 -2.3(8) . . . . ?
C4 C3 C7 C16 156.3(7) . . . . ?
C4 C3 C7 Tm1 -68.3(5) . . . . ?
C4 C5 C6 C7 -1.8(9) . . . . ?
C4 C5 C6 Tm1 67.2(5) . . . . ?
C4 C5 C12 C13 49.3(11) . . . . ?
C4 C5 C12 C14 -76.1(11) . . . . ?
C4 C5 C12 C15 167.7(8) . . . . ?
C5 C4 C8 C9 162.1(8) . . . . ?
C5 C4 C8 C10 41.6(12) . . . . ?
C5 C4 C8 C11 -81.2(10) . . . . ?
C5 C6 C7 C3 2.5(8) . . . . ?
C5 C6 C7 C16 -156.2(7) . . . . ?
C5 C6 C7 Tm1 68.0(5) . . . . ?
C6 C5 C12 C13 -121.8(8) . . . . ?
C6 C5 C12 C14 112.8(8) . . . . ?
C6 C5 C12 C15 -3.4(10) . . . . ?
C6 C7 C16 C17 -168.0(7) . . . . ?
C6 C7 C16 C18 -45.2(11) . . . . ?
C6 C7 C16 C19 74.3(9) . . . . ?
C7 C3 C4 C5 1.2(8) . . . . ?
C7 C3 C4 C8 -170.7(6) . . . . ?
C7 C3 C4 Tm1 69.5(5) . . . . ?
C8 C4 C5 C6 170.4(8) . . . . ?
C8 C4 C5 C12 -1.6(14) . . . . ?
C8 C4 C5 Tm1 -122.3(8) . . . . ?
C12 C5 C6 C7 171.2(7) . . . . ?
C12 C5 C6 Tm1 -119.8(7) . . . . ?
C20 C21 C22 C23 0.8(8) . . . . ?
C20 C21 C22 C29 -166.7(7) . . . . ?
C20 C21 C22 Tm1 68.4(5) . . . . ?
C21 C20 C24 C23 1.2(8) . . . . ?
C21 C20 C24 Tm1 -67.3(5) . . . . ?
C21 C20 C25 C26 -140.2(8) . . . . ?
C21 C20 C25 C27 101.1(9) . . . . ?
C21 C20 C25 C28 -21.0(11) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C21 C22 C23 C33 -173.2(8) . . . . ?
C21 C22 C23 Tm1 65.1(5) . . . . ?
C21 C22 C29 C30 -30.2(10) . . . . ?
C21 C22 C29 C31 86.2(8) . . . . ?
C21 C22 C29 C32 -151.3(7) . . . . ?
C22 C23 C24 C20 -0.7(8) . . . . ?
C22 C23 C24 Tm1 66.2(5) . . . . ?
C22 C23 C33 C34 -71.5(11) . . . . ?
C22 C23 C33 C35 171.3(8) . . . . ?
C22 C23 C33 C36 52.9(11) . . . . ?
C23 C22 C29 C30 166.2(8) . . . . ?
C23 C22 C29 C31 -77.3(10) . . . . ?
C23 C22 C29 C32 45.1(12) . . . . ?
C24 C20 C21 C22 -1.2(8) . . . . ?
C24 C20 C21 Tm1 68.5(5) . . . . ?
C24 C20 C25 C26 42.9(10) . . . . ?
C24 C20 C25 C27 -75.8(9) . . . . ?
C24 C20 C25 C28 162.0(7) . . . . ?
C24 C23 C33 C34 116.2(8) . . . . ?
C24 C23 C33 C35 -1.1(10) . . . . ?
C24 C23 C33 C36 -119.5(8) . . . . ?
C25 C20 C21 C22 -178.7(7) . . . . ?
C25 C20 C21 Tm1 -109.0(8) . . . . ?
C25 C20 C24 C23 178.7(7) . . . . ?
C25 C20 C24 Tm1 110.3(7) . . . . ?
C29 C22 C23 C24 165.2(8) . . . . ?
C29 C22 C23 C33 -8.0(14) . . . . ?
C29 C22 C23 Tm1 -129.7(8) . . . . ?
C33 C23 C24 C20 173.5(7) . . . . ?
C33 C23 C24 Tm1 -119.6(6) . . . . ?
C37 C38 C39 C40 -1.8(9) . . . . ?
C37 C38 C39 Tm2 65.8(6) . . . . ?
C37 C38 C46 C47 56.1(12) . . . . ?
C37 C38 C46 C48 -68.9(12) . . . . ?
C37 C38 C46 C49 175.1(9) . . . . ?
C38 C37 C41 C40 1.4(10) . . . . ?
C38 C37 C41 Tm2 -67.0(6) . . . . ?
C38 C37 C42 C43 167.8(10) . . . . ?
C38 C37 C42 C44 47.8(14) . . . . ?
C38 C37 C42 C45 -75.6(14) . . . . ?
C38 C39 C40 C41 2.6(9) . . . . ?
C38 C39 C40 C50 179.9(7) . . . . ?
C38 C39 C40 Tm2 69.6(6) . . . . ?
C39 C38 C46 C47 -119.5(9) . . . . ?
C39 C38 C46 C48 115.5(9) . . . . ?
C39 C38 C46 C49 -0.6(11) . . . . ?
C39 C40 C41 C37 -2.5(9) . . . . ?
C39 C40 C41 Tm2 67.9(5) . . . . ?
C39 C40 C50 C51 168.1(8) . . . . ?
C39 C40 C50 C52 48.4(11) . . . . ?
C39 C40 C50 C53 -71.2(11) . . . . ?
C41 C37 C38 C39 0.2(9) . . . . ?
C41 C37 C38 C46 -175.9(9) . . . . ?
C41 C37 C38 Tm2 64.3(6) . . . . ?
C41 C37 C42 C43 -30.4(13) . . . . ?
C41 C37 C42 C44 -150.4(9) . . . . ?
C41 C37 C42 C45 86.1(11) . . . . ?
C41 C40 C50 C51 -15.2(12) . . . . ?
C41 C40 C50 C52 -134.9(10) . . . . ?
C41 C40 C50 C53 105.4(10) . . . . ?
C42 C37 C38 C39 163.7(9) . . . . ?
C42 C37 C38 C46 -12.4(17) . . . . ?
C42 C37 C38 Tm2 -132.3(10) . . . . ?
C42 C37 C41 C40 -164.5(8) . . . . ?
C42 C37 C41 Tm2 127.0(8) . . . . ?
C46 C38 C39 C40 174.9(7) . . . . ?
C46 C38 C39 Tm2 -117.5(7) . . . . ?
C50 C40 C41 C37 -179.6(8) . . . . ?
C50 C40 C41 Tm2 -109.3(8) . . . . ?
C54 C55 C56 C57 2.4(9) . . . . ?
C54 C55 C56 C63 -155.6(7) . . . . ?
C54 C55 C56 Tm2 66.9(6) . . . . ?
C54 C58 C67 C68 -84.0(11) . . . . ?
C54 C58 C67 C69 40.0(12) . . . . ?
C54 C58 C67 C70 160.4(8) . . . . ?
C55 C54 C58 C57 0.7(9) . . . . ?
C55 C54 C58 C67 168.1(8) . . . . ?
C55 C54 C58 Tm2 -68.3(5) . . . . ?
C55 C54 C59 C60 -1.7(11) . . . . ?
C55 C54 C59 C61 -119.7(9) . . . . ?
C55 C54 C59 C62 116.4(9) . . . . ?
C55 C56 C57 C58 -1.9(9) . . . . ?
C55 C56 C57 Tm2 65.4(5) . . . . ?
C55 C56 C63 C64 66.5(10) . . . . ?
C55 C56 C63 C65 -50.9(11) . . . . ?
C55 C56 C63 C66 -175.7(8) . . . . ?
C56 C57 C58 C54 0.7(9) . . . . ?
C56 C57 C58 C67 -168.8(7) . . . . ?
C56 C57 C58 Tm2 70.0(6) . . . . ?
C57 C56 C63 C64 -87.0(10) . . . . ?
C57 C56 C63 C65 155.6(8) . . . . ?
C57 C56 C63 C66 30.8(11) . . . . ?
C57 C58 C67 C68 82.1(9) . . . . ?
C57 C58 C67 C69 -153.9(7) . . . . ?
C57 C58 C67 C70 -33.5(10) . . . . ?
C58 C54 C55 C56 -2.0(9) . . . . ?
C58 C54 C55 Tm2 67.1(5) . . . . ?
C58 C54 C59 C60 173.0(8) . . . . ?
C58 C54 C59 C61 55.1(11) . . . . ?
C58 C54 C59 C62 -68.9(12) . . . . ?
C59 C54 C55 C56 174.0(7) . . . . ?
C59 C54 C55 Tm2 -116.9(7) . . . . ?
C59 C54 C58 C57 -174.6(8) . . . . ?
C59 C54 C58 C67 -7.3(15) . . . . ?
C59 C54 C58 Tm2 116.3(9) . . . . ?
C63 C56 C57 C58 156.2(7) . . . . ?
C63 C56 C57 Tm2 -136.5(7) . . . . ?
Tm1 C3 C4 C5 -68.3(5) . . . . ?
Tm1 C3 C4 C8 119.8(6) . . . . ?
Tm1 C3 C7 C6 66.1(5) . . . . ?
Tm1 C3 C7 C16 -135.3(7) . . . . ?
Tm1 C4 C5 C6 -67.3(5) . . . . ?
Tm1 C4 C5 C12 120.7(8) . . . . ?
Tm1 C4 C8 C9 60.0(8) . . . . ?
Tm1 C4 C8 C10 -60.5(9) . . . . ?
Tm1 C4 C8 C11 176.7(5) . . . . ?
Tm1 C5 C6 C7 -69.0(5) . . . . ?
Tm1 C5 C12 C13 147.2(6) . . . . ?
Tm1 C5 C12 C14 21.9(9) . . . . ?
Tm1 C5 C12 C15 -94.4(7) . . . . ?
Tm1 C6 C7 C3 -65.5(5) . . . . ?
Tm1 C6 C7 C16 135.8(7) . . . . ?
Tm1 C7 C16 C17 -64.9(9) . . . . ?
Tm1 C7 C16 C18 57.9(11) . . . . ?
Tm1 C7 C16 C19 177.3(6) . . . . ?
Tm1 C20 C21 C22 -69.7(5) . . . . ?
Tm1 C20 C24 C23 68.4(5) . . . . ?
Tm1 C20 C25 C26 131.7(6) . . . . ?
Tm1 C20 C25 C27 13.1(8) . . . . ?
Tm1 C20 C25 C28 -109.1(6) . . . . ?
Tm1 C21 C22 C23 -67.6(5) . . . . ?
Tm1 C21 C22 C29 124.9(7) . . . . ?
Tm1 C22 C23 C24 -65.2(5) . . . . ?
Tm1 C22 C23 C33 121.7(8) . . . . ?
Tm1 C22 C29 C30 59.4(8) . . . . ?
Tm1 C22 C29 C31 175.8(5) . . . . ?
Tm1 C22 C29 C32 -61.7(9) . . . . ?
Tm1 C23 C24 C20 -66.8(5) . . . . ?
Tm1 C23 C33 C34 28.1(9) . . . . ?
Tm1 C23 C33 C35 -89.1(7) . . . . ?
Tm1 C23 C33 C36 152.5(5) . . . . ?
Tm2 C37 C38 C39 -64.0(6) . . . . ?
Tm2 C37 C38 C46 119.9(10) . . . . ?
Tm2 C37 C41 C40 68.4(6) . . . . ?
Tm2 C37 C42 C43 59.0(13) . . . . ?
Tm2 C37 C42 C44 -60.9(11) . . . . ?
Tm2 C37 C42 C45 175.6(8) . . . . ?
Tm2 C38 C39 C40 -67.6(6) . . . . ?
Tm2 C38 C46 C47 154.8(6) . . . . ?
Tm2 C38 C46 C48 29.8(9) . . . . ?
Tm2 C38 C46 C49 -86.3(8) . . . . ?
Tm2 C39 C40 C41 -67.0(6) . . . . ?
Tm2 C39 C40 C50 110.3(8) . . . . ?
Tm2 C40 C41 C37 -70.4(6) . . . . ?
Tm2 C40 C50 C51 -103.5(7) . . . . ?
Tm2 C40 C50 C52 136.8(7) . . . . ?
Tm2 C40 C50 C53 17.1(9) . . . . ?
Tm2 C54 C55 C56 -69.1(6) . . . . ?
Tm2 C54 C58 C57 69.1(5) . . . . ?
Tm2 C54 C58 C67 -123.6(9) . . . . ?
Tm2 C54 C59 C60 -92.0(7) . . . . ?
Tm2 C54 C59 C61 150.0(6) . . . . ?
Tm2 C54 C59 C62 26.1(9) . . . . ?
Tm2 C55 C56 C57 -64.5(5) . . . . ?
Tm2 C55 C56 C63 137.6(7) . . . . ?
Tm2 C56 C57 C58 -67.3(6) . . . . ?
Tm2 C56 C63 C64 171.4(7) . . . . ?
Tm2 C56 C63 C65 53.9(11) . . . . ?
Tm2 C56 C63 C66 -70.9(10) . . . . ?
Tm2 C57 C58 C54 -69.3(5) . . . . ?
Tm2 C57 C58 C67 121.1(6) . . . . ?
Tm2 C58 C67 C68 173.0(5) . . . . ?
Tm2 C58 C67 C69 -63.0(8) . . . . ?
Tm2 C58 C67 C70 57.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.87192
2 0.12808
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2118423'
loop_
_audit_author_name
_audit_author_address
'Thomas Simler'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H134 O4 Si2 Tm2, 3[C5H12]'
_chemical_formula_sum            'C93 H170 O4 Si2 Tm2'
_chemical_formula_weight         1746.32
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4591(11)
_cell_length_b                   17.3610(14)
_cell_length_c                   20.0159(14)
_cell_angle_alpha                65.739(2)
_cell_angle_beta                 85.671(3)
_cell_angle_gamma                77.074(3)
_cell_volume                     4155.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.694
_cell_measurement_theta_min      2.239
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0936 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.7652.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            181424
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.808
_diffrn_reflns_theta_min         1.116
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17578
_reflns_number_total             21582
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         21582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.044
_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)+(0.0229P)²+5.4461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0654
_refine_special_details          ?
_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:
 C13(H13), C15(H15), C30(H30), C32(H32), C45(H45), C48(H48), C64(H64), C66(H66)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.21365(2) 0.15652(2) 0.26462(2) 0.01557(3) Uani 1 1 d . . . . .
Tm2 Tm 0.38411(2) 0.53899(2) 0.23517(2) 0.01571(3) Uani 1 1 d . . . . .
Si1 Si 0.00537(6) 0.38442(5) 0.38130(5) 0.02739(17) Uani 1 1 d . . . . .
Si2 Si 0.18736(7) 0.25539(5) 0.49827(4) 0.02680(17) Uani 1 1 d . . . . .
O1 O 0.20536(13) 0.38550(11) 0.36499(9) 0.0183(3) Uani 1 1 d . . . . .
O2 O 0.31058(13) 0.43135(11) 0.27083(9) 0.0186(3) Uani 1 1 d . . . . .
O3 O 0.27272(13) 0.27143(10) 0.24760(9) 0.0167(3) Uani 1 1 d . . . . .
O4 O 0.13398(13) 0.20486(11) 0.35214(9) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.25693(17) 0.37551(15) 0.30652(12) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.23843(17) 0.30476(15) 0.29669(12) 0.0147(4) Uani 1 1 d . . . . .
C3 C 0.16893(18) 0.26937(15) 0.34964(13) 0.0154(4) Uani 1 1 d . . . . .
C4 C 0.14286(19) 0.31866(16) 0.39695(13) 0.0193(5) Uani 1 1 d . . . . .
C5 C -0.0160(3) 0.4594(2) 0.4288(2) 0.0465(9) Uani 1 1 d . . . . .
H5A H -0.011159 0.425729 0.481954 0.070 Uiso 1 1 calc R U . . .
H5B H -0.083815 0.497200 0.415536 0.070 Uiso 1 1 calc R U . . .
H5C H 0.035918 0.494653 0.413814 0.070 Uiso 1 1 calc R U . . .
C6 C -0.0130(2) 0.45346(19) 0.28132(18) 0.0357(7) Uani 1 1 d . . . . .
H6A H 0.008798 0.507643 0.270047 0.054 Uiso 1 1 calc R U . . .
H6B H -0.085147 0.466167 0.267841 0.054 Uiso 1 1 calc R U . . .
H6C H 0.027863 0.422857 0.253499 0.054 Uiso 1 1 calc R U . . .
C7 C -0.0825(2) 0.3079(2) 0.41820(18) 0.0372(7) Uani 1 1 d . . . . .
H7A H -0.051383 0.253619 0.413618 0.056 Uiso 1 1 calc R U . . .
H7B H -0.147158 0.333473 0.390435 0.056 Uiso 1 1 calc R U . . .
H7C H -0.095208 0.296348 0.469955 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2008(3) 0.3337(2) 0.53734(17) 0.0415(8) Uani 1 1 d . . . . .
H8A H 0.239296 0.375293 0.503602 0.062 Uiso 1 1 calc R U . . .
H8B H 0.237121 0.302261 0.584690 0.062 Uiso 1 1 calc R U . . .
H8C H 0.133027 0.364485 0.544220 0.062 Uiso 1 1 calc R U . . .
C9 C 0.0951(3) 0.1888(2) 0.55395(18) 0.0440(8) Uani 1 1 d . . . . .
H9A H 0.033143 0.226775 0.560710 0.066 Uiso 1 1 calc R U . . .
H9B H 0.126157 0.148748 0.601884 0.066 Uiso 1 1 calc R U . . .
H9C H 0.077798 0.155806 0.528429 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3134(3) 0.18322(19) 0.50383(17) 0.0356(7) Uani 1 1 d . . . . .
H10A H 0.304637 0.131701 0.498109 0.053 Uiso 1 1 calc R U . . .
H10B H 0.345663 0.165917 0.551569 0.053 Uiso 1 1 calc R U . . .
H10C H 0.356604 0.213824 0.464760 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5136(2) 0.56837(17) 0.31732(15) 0.0241(5) Uani 1 1 d . . . . .
C12 C 0.4831(2) 0.48864(17) 0.36453(14) 0.0222(5) Uani 1 1 d . . . . .
C13 C 0.3758(2) 0.51031(16) 0.37333(14) 0.0213(5) Uani 1 1 d . . . . .
H13 H 0.335185 0.469952 0.400914 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3382(2) 0.60003(16) 0.33539(14) 0.0223(5) Uani 1 1 d . . . . .
C15 C 0.4222(2) 0.63411(17) 0.29939(15) 0.0244(5) Uani 1 1 d . . . . .
H15 H 0.418773 0.692986 0.267384 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6193(2) 0.59197(19) 0.30054(17) 0.0308(6) Uani 1 1 d . . . . .
C17 C 0.6801(3) 0.5631(3) 0.3719(2) 0.0675(13) Uani 1 1 d . . . . .
H17A H 0.639190 0.586441 0.404601 0.101 Uiso 1 1 calc R U . . .
H17B H 0.743356 0.584610 0.360530 0.101 Uiso 1 1 calc R U . . .
H17C H 0.696370 0.499808 0.395927 0.101 Uiso 1 1 calc R U . . .
C18 C 0.6069(3) 0.6904(2) 0.2646(3) 0.0604(12) Uani 1 1 d . . . . .
H18A H 0.569377 0.713665 0.217973 0.091 Uiso 1 1 calc R U . . .
H18B H 0.674288 0.705051 0.255732 0.091 Uiso 1 1 calc R U . . .
H18C H 0.569056 0.715605 0.297237 0.091 Uiso 1 1 calc R U . . .
C19 C 0.6827(2) 0.5569(2) 0.2488(2) 0.0454(9) Uani 1 1 d . . . . .
H19A H 0.694645 0.493629 0.270539 0.068 Uiso 1 1 calc R U . . .
H19B H 0.748287 0.574770 0.240831 0.068 Uiso 1 1 calc R U . . .
H19C H 0.646108 0.579730 0.201856 0.068 Uiso 1 1 calc R U . . .
C20 C 0.5406(2) 0.39704(17) 0.41446(15) 0.0260(6) Uani 1 1 d . . . . .
C21 C 0.6424(2) 0.3625(2) 0.3878(2) 0.0454(9) Uani 1 1 d . . . . .
H21A H 0.631143 0.352155 0.344630 0.068 Uiso 1 1 calc R U . . .
H21B H 0.675953 0.308123 0.426757 0.068 Uiso 1 1 calc R U . . .
H21C H 0.685722 0.404828 0.374781 0.068 Uiso 1 1 calc R U . . .
C22 C 0.5560(4) 0.3950(2) 0.49056(19) 0.0558(11) Uani 1 1 d . . . . .
H22A H 0.602499 0.432656 0.486934 0.084 Uiso 1 1 calc R U . . .
H22B H 0.585244 0.335699 0.524474 0.084 Uiso 1 1 calc R U . . .
H22C H 0.490189 0.415389 0.508769 0.084 Uiso 1 1 calc R U . . .
C23 C 0.4754(2) 0.33094(19) 0.4260(2) 0.0392(8) Uani 1 1 d . . . . .
H23A H 0.412712 0.344272 0.450977 0.059 Uiso 1 1 calc R U . . .
H23B H 0.513729 0.272825 0.455980 0.059 Uiso 1 1 calc R U . . .
H23C H 0.458092 0.333401 0.378361 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2285(2) 0.64717(17) 0.33581(15) 0.0259(6) Uani 1 1 d . . . . .
C25 C 0.1858(3) 0.6118(2) 0.41275(17) 0.0416(8) Uani 1 1 d . . . . .
H25A H 0.188162 0.549893 0.428761 0.062 Uiso 1 1 calc R U . . .
H25B H 0.115017 0.642330 0.412333 0.062 Uiso 1 1 calc R U . . .
H25C H 0.226750 0.620276 0.446609 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2209(3) 0.7432(2) 0.3124(2) 0.0441(8) Uani 1 1 d . . . . .
H26A H 0.264420 0.752006 0.344620 0.066 Uiso 1 1 calc R U . . .
H26B H 0.150048 0.771203 0.315749 0.066 Uiso 1 1 calc R U . . .
H26C H 0.243395 0.768399 0.261722 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1658(3) 0.6310(2) 0.2840(2) 0.0446(8) Uani 1 1 d . . . . .
H27A H 0.192811 0.653422 0.234375 0.067 Uiso 1 1 calc R U . . .
H27B H 0.094453 0.660423 0.283426 0.067 Uiso 1 1 calc R U . . .
H27C H 0.169951 0.568737 0.300903 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3684(2) 0.67108(16) 0.09587(14) 0.0216(5) Uani 1 1 d . . . . .
C29 C 0.2944(2) 0.62109(16) 0.09950(13) 0.0205(5) Uani 1 1 d . . . . .
C30 C 0.35042(19) 0.53637(16) 0.11092(13) 0.0195(5) Uani 1 1 d . . . . .
H30 H 0.320740 0.489681 0.115564 0.023 Uiso 1 1 calc R U . . .
C31 C 0.45590(19) 0.53166(16) 0.11436(13) 0.0194(5) Uani 1 1 d . . . . .
C32 C 0.4659(2) 0.61350(16) 0.10773(14) 0.0217(5) Uani 1 1 d . . . . .
H32 H 0.528701 0.628370 0.110725 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3605(2) 0.76988(17) 0.06462(16) 0.0283(6) Uani 1 1 d . . . . .
C34 C 0.3248(3) 0.80907(19) -0.01614(17) 0.0415(8) Uani 1 1 d . . . . .
H34A H 0.370393 0.779413 -0.042773 0.062 Uiso 1 1 calc R U . . .
H34B H 0.326252 0.870725 -0.038307 0.062 Uiso 1 1 calc R U . . .
H34C H 0.255177 0.802019 -0.018705 0.062 Uiso 1 1 calc R U . . .
C35 C 0.2927(3) 0.81516(18) 0.10844(17) 0.0363(7) Uani 1 1 d . . . . .
H35A H 0.284599 0.877905 0.081943 0.055 Uiso 1 1 calc R U . . .
H35B H 0.324530 0.796625 0.156572 0.055 Uiso 1 1 calc R U . . .
H35C H 0.225759 0.799945 0.114868 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4661(3) 0.7903(2) 0.0639(2) 0.0420(8) Uani 1 1 d . . . . .
H36A H 0.511155 0.768474 0.031882 0.063 Uiso 1 1 calc R U . . .
H36B H 0.495182 0.762473 0.113786 0.063 Uiso 1 1 calc R U . . .
H36C H 0.459410 0.853007 0.045656 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1797(2) 0.64243(18) 0.07904(14) 0.0250(5) Uani 1 1 d . . . . .
C38 C 0.1130(2) 0.7274(2) 0.07881(17) 0.0349(7) Uani 1 1 d . . . . .
H38A H 0.140261 0.776536 0.043977 0.052 Uiso 1 1 calc R U . . .
H38B H 0.113480 0.726632 0.128025 0.052 Uiso 1 1 calc R U . . .
H38C H 0.042914 0.733073 0.064272 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1740(2) 0.6459(2) 0.00100(16) 0.0371(7) Uani 1 1 d . . . . .
H39A H 0.102632 0.663292 -0.015600 0.056 Uiso 1 1 calc R U . . .
H39B H 0.203567 0.588602 0.001613 0.056 Uiso 1 1 calc R U . . .
H39C H 0.212253 0.687871 -0.032505 0.056 Uiso 1 1 calc R U . . .
C40 C 0.1278(2) 0.57045(19) 0.13163(16) 0.0287(6) Uani 1 1 d . . . . .
H40A H 0.128073 0.569035 0.181065 0.043 Uiso 1 1 calc R U . . .
H40B H 0.164825 0.514667 0.132348 0.043 Uiso 1 1 calc R U . . .
H40C H 0.057247 0.581689 0.115045 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5410(2) 0.45193(16) 0.12926(14) 0.0214(5) Uani 1 1 d . . . . .
C42 C 0.5162(2) 0.39445(18) 0.09447(16) 0.0299(6) Uani 1 1 d . . . . .
H42A H 0.570983 0.342738 0.106419 0.045 Uiso 1 1 calc R U . . .
H42B H 0.510135 0.426557 0.041149 0.045 Uiso 1 1 calc R U . . .
H42C H 0.451748 0.377287 0.113589 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5519(2) 0.40085(17) 0.21258(15) 0.0260(6) Uani 1 1 d . . . . .
H43A H 0.611360 0.352813 0.224010 0.039 Uiso 1 1 calc R U . . .
H43B H 0.490429 0.378045 0.231426 0.039 Uiso 1 1 calc R U . . .
H43C H 0.560908 0.439049 0.235534 0.039 Uiso 1 1 calc R U . . .
C44 C 0.6425(2) 0.47758(19) 0.09887(17) 0.0321(6) Uani 1 1 d . . . . .
H44A H 0.660636 0.512589 0.122075 0.048 Uiso 1 1 calc R U . . .
H44B H 0.635525 0.511174 0.045753 0.048 Uiso 1 1 calc R U . . .
H44C H 0.696066 0.425332 0.109398 0.048 Uiso 1 1 calc R U . . .
C45 C 0.06517(19) 0.26488(16) 0.17049(13) 0.0189(5) Uani 1 1 d . . . . .
H45 H 0.048197 0.319219 0.173985 0.023 Uiso 1 1 calc R U . . .
C46 C 0.01335(19) 0.19564(17) 0.20711(13) 0.0208(5) Uani 1 1 d . . . . .
C47 C 0.0646(2) 0.12548(16) 0.18819(14) 0.0222(5) Uani 1 1 d . . . . .
C48 C 0.1464(2) 0.15432(17) 0.14199(14) 0.0222(5) Uani 1 1 d . . . . .
H48 H 0.195001 0.120082 0.122908 0.027 Uiso 1 1 calc R U . . .
C49 C 0.1448(2) 0.24109(16) 0.12856(13) 0.0198(5) Uani 1 1 d . . . . .
C50 C -0.0864(2) 0.21029(18) 0.24810(15) 0.0260(6) Uani 1 1 d . . . . .
C51 C -0.1074(2) 0.3003(2) 0.24925(17) 0.0341(7) Uani 1 1 d . . . . .
H51A H -0.049976 0.305533 0.273261 0.051 Uiso 1 1 calc R U . . .
H51B H -0.169822 0.308266 0.276341 0.051 Uiso 1 1 calc R U . . .
H51C H -0.115762 0.344453 0.198893 0.051 Uiso 1 1 calc R U . . .
C52 C -0.0825(2) 0.1450(2) 0.32875(15) 0.0320(6) Uani 1 1 d . . . . .
H52A H -0.070956 0.086290 0.330868 0.048 Uiso 1 1 calc R U . . .
H52B H -0.147275 0.157621 0.351933 0.048 Uiso 1 1 calc R U . . .
H52C H -0.026745 0.149679 0.354729 0.048 Uiso 1 1 calc R U . . .
C53 C -0.1800(2) 0.2095(2) 0.20889(18) 0.0395(8) Uani 1 1 d . . . . .
H53A H -0.184070 0.253007 0.158284 0.059 Uiso 1 1 calc R U . . .
H53B H -0.241934 0.222842 0.234629 0.059 Uiso 1 1 calc R U . . .
H53C H -0.173635 0.152222 0.208782 0.059 Uiso 1 1 calc R U . . .
C54 C 0.0278(2) 0.04802(18) 0.18615(15) 0.0291(6) Uani 1 1 d . . . . .
C55 C -0.0337(3) -0.0015(2) 0.25150(17) 0.0424(8) Uani 1 1 d . . . . .
H55A H -0.052267 -0.048579 0.243487 0.064 Uiso 1 1 calc R U . . .
H55B H -0.095681 0.037992 0.256111 0.064 Uiso 1 1 calc R U . . .
H55C H 0.007785 -0.025613 0.296531 0.064 Uiso 1 1 calc R U . . .
C56 C -0.0379(3) 0.0835(2) 0.11530(17) 0.0378(7) Uani 1 1 d . . . . .
H56A H 0.003194 0.109306 0.072647 0.057 Uiso 1 1 calc R U . . .
H56B H -0.096729 0.127562 0.117095 0.057 Uiso 1 1 calc R U . . .
H56C H -0.061695 0.036158 0.111338 0.057 Uiso 1 1 calc R U . . .
C57 C 0.1174(3) -0.02040(19) 0.17908(19) 0.0408(8) Uani 1 1 d . . . . .
H57A H 0.161196 -0.045652 0.223073 0.061 Uiso 1 1 calc R U . . .
H57B H 0.157028 0.006701 0.135925 0.061 Uiso 1 1 calc R U . . .
H57C H 0.091219 -0.065921 0.173722 0.061 Uiso 1 1 calc R U . . .
C58 C 0.2045(2) 0.30053(17) 0.06969(14) 0.0236(5) Uani 1 1 d . . . . .
C59 C 0.1913(2) 0.38685(18) 0.07692(16) 0.0311(6) Uani 1 1 d . . . . .
H59A H 0.231078 0.423780 0.039296 0.047 Uiso 1 1 calc R U . . .
H59B H 0.215349 0.376181 0.125588 0.047 Uiso 1 1 calc R U . . .
H59C H 0.119108 0.415716 0.070490 0.047 Uiso 1 1 calc R U . . .
C60 C 0.1624(3) 0.3175(2) -0.00548(16) 0.0402(8) Uani 1 1 d . . . . .
H60A H 0.089956 0.345559 -0.009739 0.060 Uiso 1 1 calc R U . . .
H60B H 0.170351 0.262587 -0.010349 0.060 Uiso 1 1 calc R U . . .
H60C H 0.199966 0.355348 -0.044301 0.060 Uiso 1 1 calc R U . . .
C61 C 0.3184(2) 0.2589(2) 0.07518(18) 0.0367(7) Uani 1 1 d . . . . .
H61A H 0.354534 0.297891 0.036163 0.055 Uiso 1 1 calc R U . . .
H61B H 0.327769 0.204063 0.069922 0.055 Uiso 1 1 calc R U . . .
H61C H 0.345643 0.248167 0.122977 0.055 Uiso 1 1 calc R U . . .
C62 C 0.4149(2) 0.07190(16) 0.31394(15) 0.0220(5) Uani 1 1 d . . . . .
C63 C 0.3887(2) 0.02595(16) 0.27435(15) 0.0234(5) Uani 1 1 d . . . . .
C64 C 0.3051(2) -0.01166(16) 0.31256(14) 0.0227(5) Uani 1 1 d . . . . .
H64 H 0.270756 -0.044429 0.297751 0.027 Uiso 1 1 calc R U . . .
C65 C 0.2812(2) 0.00656(16) 0.37463(14) 0.0220(5) Uani 1 1 d . . . . .
C66 C 0.3468(2) 0.06029(16) 0.37348(14) 0.0212(5) Uani 1 1 d . . . . .
H66 H 0.345598 0.085270 0.407873 0.025 Uiso 1 1 calc R U . . .
C67 C 0.5041(2) 0.11651(17) 0.30776(16) 0.0256(6) Uani 1 1 d . . . . .
C68 C 0.5117(2) 0.18954(19) 0.23223(17) 0.0339(7) Uani 1 1 d . . . . .
H68A H 0.451352 0.236459 0.223231 0.051 Uiso 1 1 calc R U . . .
H68B H 0.515372 0.167194 0.194204 0.051 Uiso 1 1 calc R U . . .
H68C H 0.573058 0.211525 0.231090 0.051 Uiso 1 1 calc R U . . .
C69 C 0.4922(2) 0.1598(2) 0.36147(18) 0.0349(7) Uani 1 1 d . . . . .
H69A H 0.493940 0.115789 0.411749 0.052 Uiso 1 1 calc R U . . .
H69B H 0.426861 0.201513 0.351938 0.052 Uiso 1 1 calc R U . . .
H69C H 0.548001 0.189835 0.355219 0.052 Uiso 1 1 calc R U . . .
C70 C 0.6054(2) 0.0488(2) 0.3293(2) 0.0418(8) Uani 1 1 d . . . . .
H70A H 0.660459 0.076859 0.330527 0.063 Uiso 1 1 calc R U . . .
H70B H 0.620756 0.023332 0.293184 0.063 Uiso 1 1 calc R U . . .
H70C H 0.599332 0.003346 0.377815 0.063 Uiso 1 1 calc R U . . .
C71 C 0.4507(2) -0.01218(18) 0.22255(17) 0.0315(6) Uani 1 1 d . . . . .
C72 C 0.5175(3) 0.0427(2) 0.1657(2) 0.0446(8) Uani 1 1 d . . . . .
H72A H 0.553097 0.010922 0.137142 0.067 Uiso 1 1 calc R U . . .
H72B H 0.567608 0.055231 0.190797 0.067 Uiso 1 1 calc R U . . .
H72C H 0.474569 0.097043 0.132848 0.067 Uiso 1 1 calc R U . . .
C73 C 0.5222(3) -0.0979(2) 0.2728(2) 0.0552(10) Uani 1 1 d . . . . .
H73A H 0.481037 -0.136950 0.306647 0.083 Uiso 1 1 calc R U . . .
H73B H 0.568143 -0.085163 0.300816 0.083 Uiso 1 1 calc R U . . .
H73C H 0.562402 -0.125363 0.242528 0.083 Uiso 1 1 calc R U . . .
C74 C 0.3825(3) -0.0361(3) 0.1800(2) 0.0524(10) Uani 1 1 d . . . . .
H74A H 0.331595 0.015272 0.151292 0.079 Uiso 1 1 calc R U . . .
H74B H 0.347838 -0.080483 0.214428 0.079 Uiso 1 1 calc R U . . .
H74C H 0.424050 -0.058613 0.147020 0.079 Uiso 1 1 calc R U . . .
C75 C 0.2197(2) -0.04077(17) 0.43941(15) 0.0256(6) Uani 1 1 d . . . . .
C76 C 0.2907(3) -0.1242(2) 0.4877(2) 0.0575(11) Uani 1 1 d . . . . .
H76A H 0.318121 -0.158006 0.458978 0.086 Uiso 1 1 calc R U . . .
H76B H 0.252727 -0.157793 0.529102 0.086 Uiso 1 1 calc R U . . .
H76C H 0.346895 -0.110442 0.506125 0.086 Uiso 1 1 calc R U . . .
C77 C 0.1292(3) -0.0629(3) 0.4151(2) 0.0508(9) Uani 1 1 d . . . . .
H77A H 0.083288 -0.009527 0.383714 0.076 Uiso 1 1 calc R U . . .
H77B H 0.092542 -0.094638 0.458315 0.076 Uiso 1 1 calc R U . . .
H77C H 0.153663 -0.098865 0.387727 0.076 Uiso 1 1 calc R U . . .
C78 C 0.1784(3) 0.0109(2) 0.48519(18) 0.0468(9) Uani 1 1 d . . . . .
H78A H 0.235420 0.019969 0.506819 0.070 Uiso 1 1 calc R U . . .
H78B H 0.136206 -0.020993 0.524326 0.070 Uiso 1 1 calc R U . . .
H78C H 0.137067 0.067058 0.453822 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.1996(16) . ?
Tm1 O4 2.3334(17) . ?
Tm1 C45 2.656(2) . ?
Tm1 C46 2.839(3) . ?
Tm1 C47 2.877(2) . ?
Tm1 C48 2.697(2) . ?
Tm1 C49 2.630(2) . ?
Tm1 C62 2.810(3) . ?
Tm1 C63 2.836(3) . ?
Tm1 C64 2.689(2) . ?
Tm1 C65 2.643(3) . ?
Tm1 C66 2.648(3) . ?
Tm2 O2 2.1460(16) . ?
Tm2 C11 2.743(3) . ?
Tm2 C12 2.717(3) . ?
Tm2 C13 2.599(2) . ?
Tm2 C14 2.607(2) . ?
Tm2 C15 2.620(2) . ?
Tm2 C28 2.774(2) . ?
Tm2 C29 2.722(3) . ?
Tm2 C30 2.582(2) . ?
Tm2 C31 2.577(2) . ?
Tm2 C32 2.626(2) . ?
Si1 C4 1.917(3) . ?
Si1 C5 1.868(3) . ?
Si1 C6 1.864(3) . ?
Si1 C7 1.864(3) . ?
Si2 C4 1.933(3) . ?
Si2 C8 1.870(3) . ?
Si2 C9 1.869(3) . ?
Si2 C10 1.850(3) . ?
O1 C1 1.368(3) . ?
O1 C4 1.486(3) . ?
O2 C1 1.280(3) . ?
O3 C2 1.339(3) . ?
O4 C3 1.290(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.494(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.449(4) . ?
C11 C15 1.431(4) . ?
C11 C16 1.542(4) . ?
C12 C13 1.425(4) . ?
C12 C20 1.545(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.411(4) . ?
C14 C15 1.405(4) . ?
C14 C24 1.522(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.537(5) . ?
C16 C18 1.532(4) . ?
C16 C19 1.524(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.518(4) . ?
C20 C22 1.538(4) . ?
C20 C23 1.531(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.525(4) . ?
C24 C26 1.516(4) . ?
C24 C27 1.532(4) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.441(4) . ?
C28 C32 1.429(4) . ?
C28 C33 1.546(3) . ?
C29 C30 1.428(3) . ?
C29 C37 1.550(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.409(3) . ?
C31 C32 1.408(3) . ?
C31 C41 1.523(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.540(4) . ?
C33 C35 1.531(4) . ?
C33 C36 1.539(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.545(4) . ?
C37 C39 1.546(4) . ?
C37 C40 1.535(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.532(4) . ?
C41 C43 1.534(4) . ?
C41 C44 1.536(4) . ?
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 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.429(3) . ?
C45 C49 1.405(4) . ?
C46 C47 1.438(4) . ?
C46 C50 1.547(4) . ?
C47 C48 1.424(4) . ?
C47 C54 1.550(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.413(3) . ?
C49 C58 1.526(3) . ?
C50 C51 1.533(4) . ?
C50 C52 1.541(4) . ?
C50 C53 1.539(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.538(4) . ?
C54 C56 1.549(4) . ?
C54 C57 1.535(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.534(4) . ?
C58 C60 1.537(4) . ?
C58 C61 1.532(4) . ?
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 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.441(4) . ?
C62 C66 1.421(4) . ?
C62 C67 1.540(4) . ?
C63 C64 1.437(4) . ?
C63 C71 1.548(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.402(4) . ?
C65 C66 1.414(3) . ?
C65 C75 1.519(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.537(4) . ?
C67 C69 1.526(4) . ?
C67 C70 1.543(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.532(4) . ?
C71 C73 1.557(5) . ?
C71 C74 1.524(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.521(4) . ?
C75 C77 1.523(4) . ?
C75 C78 1.527(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

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
O3 Tm1 O4 74.78(6) . . ?
O3 Tm1 C45 86.28(7) . . ?
O3 Tm1 C46 113.77(7) . . ?
O3 Tm1 C47 133.53(7) . . ?
O3 Tm1 C48 114.94(7) . . ?
O3 Tm1 C49 86.13(7) . . ?
O3 Tm1 C62 82.21(7) . . ?
O3 Tm1 C63 105.24(7) . . ?
O3 Tm1 C64 131.53(7) . . ?
O3 Tm1 C65 121.07(7) . . ?
O3 Tm1 C66 90.42(7) . . ?
O4 Tm1 C45 88.27(7) . . ?
O4 Tm1 C46 84.77(7) . . ?
O4 Tm1 C47 109.91(7) . . ?
O4 Tm1 C48 133.31(7) . . ?
O4 Tm1 C49 117.73(7) . . ?
O4 Tm1 C62 107.62(7) . . ?
O4 Tm1 C63 131.33(7) . . ?
O4 Tm1 C64 116.96(7) . . ?
O4 Tm1 C65 87.02(7) . . ?
O4 Tm1 C66 82.19(7) . . ?
C45 Tm1 C46 29.91(7) . . ?
C45 Tm1 C47 48.90(7) . . ?
C45 Tm1 C48 49.74(8) . . ?
C45 Tm1 C62 157.02(8) . . ?
C45 Tm1 C63 140.26(8) . . ?
C45 Tm1 C64 137.38(8) . . ?
C46 Tm1 C47 29.13(7) . . ?
C48 Tm1 C46 48.86(8) . . ?
C48 Tm1 C47 29.38(7) . . ?
C48 Tm1 C62 118.77(8) . . ?
C48 Tm1 C63 91.89(8) . . ?
C49 Tm1 C45 30.83(8) . . ?
C49 Tm1 C46 50.17(7) . . ?
C49 Tm1 C47 49.79(7) . . ?
C49 Tm1 C48 30.73(7) . . ?
C49 Tm1 C62 127.96(8) . . ?
C49 Tm1 C63 110.74(8) . . ?
C49 Tm1 C64 119.72(8) . . ?
C49 Tm1 C65 148.43(8) . . ?
C49 Tm1 C66 157.85(8) . . ?
C62 Tm1 C46 162.34(7) . . ?
C62 Tm1 C47 133.59(8) . . ?
C62 Tm1 C63 29.57(7) . . ?
C63 Tm1 C46 133.15(8) . . ?
C63 Tm1 C47 104.10(8) . . ?
C64 Tm1 C46 114.06(8) . . ?
C64 Tm1 C47 89.01(8) . . ?
C64 Tm1 C48 91.12(8) . . ?
C64 Tm1 C62 49.36(7) . . ?
C64 Tm1 C63 29.99(7) . . ?
C65 Tm1 C45 149.69(8) . . ?
C65 Tm1 C46 119.78(7) . . ?
C65 Tm1 C47 105.40(7) . . ?
C65 Tm1 C48 117.91(8) . . ?
C65 Tm1 C62 50.58(8) . . ?
C65 Tm1 C63 50.33(8) . . ?
C65 Tm1 C64 30.47(8) . . ?
C65 Tm1 C66 31.00(7) . . ?
C66 Tm1 C45 170.42(8) . . ?
C66 Tm1 C46 148.30(7) . . ?
C66 Tm1 C47 135.83(7) . . ?
C66 Tm1 C48 139.32(8) . . ?
C66 Tm1 C62 30.00(8) . . ?
C66 Tm1 C63 49.32(8) . . ?
C66 Tm1 C64 49.70(8) . . ?
O2 Tm2 C11 126.34(7) . . ?
O2 Tm2 C12 95.57(7) . . ?
O2 Tm2 C13 82.89(7) . . ?
O2 Tm2 C14 103.71(7) . . ?
O2 Tm2 C15 132.89(7) . . ?
O2 Tm2 C28 125.72(7) . . ?
O2 Tm2 C29 95.66(7) . . ?
O2 Tm2 C30 79.43(7) . . ?
O2 Tm2 C31 97.98(7) . . ?
O2 Tm2 C32 128.22(7) . . ?
C11 Tm2 C28 107.92(8) . . ?
C12 Tm2 C11 30.78(8) . . ?
C12 Tm2 C28 138.68(8) . . ?
C12 Tm2 C29 168.32(8) . . ?
C13 Tm2 C11 51.02(8) . . ?
C13 Tm2 C12 30.99(8) . . ?
C13 Tm2 C14 31.46(8) . . ?
C13 Tm2 C15 50.99(8) . . ?
C13 Tm2 C28 142.33(8) . . ?
C13 Tm2 C29 148.62(8) . . ?
C13 Tm2 C32 147.16(8) . . ?
C14 Tm2 C11 51.73(8) . . ?
C14 Tm2 C12 51.91(8) . . ?
C14 Tm2 C15 31.18(8) . . ?
C14 Tm2 C28 111.29(8) . . ?
C14 Tm2 C29 121.79(8) . . ?
C14 Tm2 C32 126.83(8) . . ?
C15 Tm2 C11 30.84(8) . . ?
C15 Tm2 C12 50.96(8) . . ?
C15 Tm2 C28 94.18(8) . . ?
C15 Tm2 C29 118.03(8) . . ?
C15 Tm2 C32 98.89(8) . . ?
C29 Tm2 C11 137.90(8) . . ?
C29 Tm2 C28 30.38(7) . . ?
C30 Tm2 C11 146.55(8) . . ?
C30 Tm2 C12 156.29(8) . . ?
C30 Tm2 C13 161.66(8) . . ?
C30 Tm2 C14 151.80(8) . . ?
C30 Tm2 C15 144.82(8) . . ?
C30 Tm2 C28 50.67(8) . . ?
C30 Tm2 C29 31.09(7) . . ?
C30 Tm2 C32 51.18(8) . . ?
C31 Tm2 C11 115.90(8) . . ?
C31 Tm2 C12 129.05(8) . . ?
C31 Tm2 C13 159.26(8) . . ?
C31 Tm2 C14 158.12(8) . . ?
C31 Tm2 C15 128.34(8) . . ?
C31 Tm2 C28 51.50(8) . . ?
C31 Tm2 C29 52.10(8) . . ?
C31 Tm2 C30 31.70(8) . . ?
C31 Tm2 C32 31.39(7) . . ?
C32 Tm2 C11 96.74(8) . . ?
C32 Tm2 C12 122.65(8) . . ?
C32 Tm2 C28 30.53(8) . . ?
C32 Tm2 C29 50.85(8) . . ?
C5 Si1 C4 110.60(14) . . ?
C6 Si1 C4 107.68(12) . . ?
C6 Si1 C5 106.64(16) . . ?
C6 Si1 C7 113.79(15) . . ?
C7 Si1 C4 108.45(13) . . ?
C7 Si1 C5 109.67(15) . . ?
C8 Si2 C4 109.08(13) . . ?
C9 Si2 C4 111.61(14) . . ?
C9 Si2 C8 109.33(15) . . ?
C10 Si2 C4 109.67(13) . . ?
C10 Si2 C8 108.24(16) . . ?
C10 Si2 C9 108.85(16) . . ?
C1 O1 C4 108.90(17) . . ?
C1 O2 Tm2 163.08(16) . . ?
C2 O3 Tm1 112.88(13) . . ?
C3 O4 Tm1 109.86(14) . . ?
O1 C1 C2 111.66(19) . . ?
O2 C1 O1 116.3(2) . . ?
O2 C1 C2 132.0(2) . . ?
O3 C2 Tm1 42.73(10) . . ?
O3 C2 C1 131.9(2) . . ?
O3 C2 C3 120.8(2) . . ?
C1 C2 Tm1 174.58(17) . . ?
C3 C2 Tm1 78.14(13) . . ?
C3 C2 C1 107.3(2) . . ?
O4 C3 C2 121.4(2) . . ?
O4 C3 C4 128.5(2) . . ?
C2 C3 C4 110.0(2) . . ?
Si1 C4 Si2 115.49(12) . . ?
O1 C4 Si1 103.75(15) . . ?
O1 C4 Si2 105.42(15) . . ?
O1 C4 C3 102.10(18) . . ?
C3 C4 Si1 112.49(17) . . ?
C3 C4 Si2 115.55(17) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Tm2 73.63(14) . . ?
C12 C11 C16 131.7(2) . . ?
C15 C11 Tm2 69.84(14) . . ?
C15 C11 C12 105.8(2) . . ?
C15 C11 C16 121.0(2) . . ?
C16 C11 Tm2 131.39(19) . . ?
C11 C12 Tm2 75.59(15) . . ?
C11 C12 C20 134.6(2) . . ?
C13 C12 Tm2 69.92(14) . . ?
C13 C12 C11 106.6(2) . . ?
C13 C12 C20 117.6(2) . . ?
C20 C12 Tm2 128.01(16) . . ?
Tm2 C13 H13 113.6 . . ?
C12 C13 Tm2 79.09(15) . . ?
C12 C13 H13 124.7 . . ?
C14 C13 Tm2 74.58(14) . . ?
C14 C13 C12 110.6(2) . . ?
C14 C13 H13 124.7 . . ?
C13 C14 Tm2 73.96(14) . . ?
C13 C14 C24 125.3(2) . . ?
C15 C14 Tm2 74.93(15) . . ?
C15 C14 C13 105.8(2) . . ?
C15 C14 C24 128.8(2) . . ?
C24 C14 Tm2 116.78(17) . . ?
Tm2 C15 H15 114.1 . . ?
C11 C15 Tm2 79.32(14) . . ?
C11 C15 H15 124.5 . . ?
C14 C15 Tm2 73.89(14) . . ?
C14 C15 C11 111.0(2) . . ?
C14 C15 H15 124.5 . . ?
C17 C16 C11 110.6(3) . . ?
C18 C16 C11 109.9(3) . . ?
C18 C16 C17 104.7(3) . . ?
C19 C16 C11 114.5(2) . . ?
C19 C16 C17 109.9(3) . . ?
C19 C16 C18 106.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C12 117.0(2) . . ?
C21 C20 C22 109.1(3) . . ?
C21 C20 C23 105.4(2) . . ?
C22 C20 C12 108.5(2) . . ?
C23 C20 C12 110.1(2) . . ?
C23 C20 C22 106.2(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 C25 110.2(2) . . ?
C14 C24 C27 107.8(2) . . ?
C25 C24 C27 108.9(3) . . ?
C26 C24 C14 111.4(2) . . ?
C26 C24 C25 107.8(2) . . ?
C26 C24 C27 110.8(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Tm2 72.81(14) . . ?
C29 C28 C33 131.2(2) . . ?
C32 C28 Tm2 68.98(14) . . ?
C32 C28 C29 106.4(2) . . ?
C32 C28 C33 120.3(2) . . ?
C33 C28 Tm2 135.17(17) . . ?
C28 C29 Tm2 76.81(14) . . ?
C28 C29 C37 135.2(2) . . ?
C30 C29 Tm2 69.02(14) . . ?
C30 C29 C28 106.5(2) . . ?
C30 C29 C37 116.9(2) . . ?
C37 C29 Tm2 128.26(16) . . ?
Tm2 C30 H30 113.3 . . ?
C29 C30 Tm2 79.89(14) . . ?
C29 C30 H30 124.7 . . ?
C31 C30 Tm2 73.98(14) . . ?
C31 C30 C29 110.5(2) . . ?
C31 C30 H30 124.7 . . ?
C30 C31 Tm2 74.32(14) . . ?
C30 C31 C41 126.9(2) . . ?
C32 C31 Tm2 76.20(14) . . ?
C32 C31 C30 106.0(2) . . ?
C32 C31 C41 126.9(2) . . ?
C41 C31 Tm2 110.93(16) . . ?
Tm2 C32 H32 114.2 . . ?
C28 C32 Tm2 80.49(14) . . ?
C28 C32 H32 124.7 . . ?
C31 C32 Tm2 72.42(14) . . ?
C31 C32 C28 110.5(2) . . ?
C31 C32 H32 124.7 . . ?
C34 C33 C28 108.4(2) . . ?
C35 C33 C28 114.5(2) . . ?
C35 C33 C34 111.5(3) . . ?
C35 C33 C36 105.6(3) . . ?
C36 C33 C28 110.5(2) . . ?
C36 C33 C34 106.0(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C29 118.1(2) . . ?
C38 C37 C39 107.4(2) . . ?
C39 C37 C29 106.7(2) . . ?
C40 C37 C29 110.3(2) . . ?
C40 C37 C38 105.5(2) . . ?
C40 C37 C39 108.4(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C41 C42 111.3(2) . . ?
C31 C41 C43 107.7(2) . . ?
C31 C41 C44 111.0(2) . . ?
C42 C41 C43 109.2(2) . . ?
C42 C41 C44 108.6(2) . . ?
C43 C41 C44 109.2(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Tm1 C45 H45 111.6 . . ?
C46 C45 Tm1 82.14(15) . . ?
C46 C45 H45 124.9 . . ?
C49 C45 Tm1 73.54(15) . . ?
C49 C45 H45 124.9 . . ?
C49 C45 C46 110.3(2) . . ?
C45 C46 Tm1 67.95(14) . . ?
C45 C46 C47 106.6(2) . . ?
C45 C46 C50 120.1(2) . . ?
C47 C46 Tm1 76.89(15) . . ?
C47 C46 C50 132.8(2) . . ?
C50 C46 Tm1 125.49(16) . . ?
C46 C47 Tm1 73.98(14) . . ?
C46 C47 C54 131.6(2) . . ?
C48 C47 Tm1 68.29(14) . . ?
C48 C47 C46 106.5(2) . . ?
C48 C47 C54 117.9(2) . . ?
C54 C47 Tm1 138.94(17) . . ?
Tm1 C48 H48 112.8 . . ?
C47 C48 Tm1 82.33(15) . . ?
C47 C48 H48 124.8 . . ?
C49 C48 Tm1 72.01(14) . . ?
C49 C48 C47 110.4(2) . . ?
C49 C48 H48 124.8 . . ?
C45 C49 Tm1 75.62(14) . . ?
C45 C49 C48 106.1(2) . . ?
C45 C49 C58 127.2(2) . . ?
C48 C49 Tm1 77.26(14) . . ?
C48 C49 C58 125.9(2) . . ?
C58 C49 Tm1 121.26(17) . . ?
C51 C50 C46 110.2(2) . . ?
C51 C50 C52 106.4(2) . . ?
C51 C50 C53 105.0(2) . . ?
C52 C50 C46 113.1(2) . . ?
C53 C50 C46 112.0(2) . . ?
C53 C50 C52 109.7(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C47 117.6(2) . . ?
C55 C54 C56 108.7(2) . . ?
C56 C54 C47 106.8(2) . . ?
C57 C54 C47 111.5(2) . . ?
C57 C54 C55 105.6(3) . . ?
C57 C54 C56 106.1(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C49 C58 C59 110.6(2) . . ?
C49 C58 C60 108.0(2) . . ?
C49 C58 C61 111.2(2) . . ?
C59 C58 C60 109.1(2) . . ?
C61 C58 C59 108.8(2) . . ?
C61 C58 C60 109.2(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 Tm1 76.20(15) . . ?
C63 C62 C67 132.5(2) . . ?
C66 C62 Tm1 68.65(14) . . ?
C66 C62 C63 106.6(2) . . ?
C66 C62 C67 120.5(2) . . ?
C67 C62 Tm1 125.60(16) . . ?
C62 C63 Tm1 74.23(14) . . ?
C62 C63 C71 132.0(2) . . ?
C64 C63 Tm1 69.32(14) . . ?
C64 C63 C62 106.0(2) . . ?
C64 C63 C71 118.1(2) . . ?
C71 C63 Tm1 137.45(19) . . ?
Tm1 C64 H64 113.6 . . ?
C63 C64 Tm1 80.69(14) . . ?
C63 C64 H64 124.6 . . ?
C65 C64 Tm1 72.97(14) . . ?
C65 C64 C63 110.8(2) . . ?
C65 C64 H64 124.6 . . ?
C64 C65 Tm1 76.57(15) . . ?
C64 C65 C66 105.6(2) . . ?
C64 C65 C75 126.2(2) . . ?
C66 C65 Tm1 74.68(14) . . ?
C66 C65 C75 126.2(2) . . ?
C75 C65 Tm1 126.32(18) . . ?
Tm1 C66 H66 111.8 . . ?
C62 C66 Tm1 81.35(15) . . ?
C62 C66 H66 124.6 . . ?
C65 C66 Tm1 74.32(15) . . ?
C65 C66 C62 110.9(2) . . ?
C65 C66 H66 124.6 . . ?
C62 C67 C70 110.1(2) . . ?
C68 C67 C62 114.1(2) . . ?
C68 C67 C70 110.7(2) . . ?
C69 C67 C62 110.7(2) . . ?
C69 C67 C68 104.8(2) . . ?
C69 C67 C70 106.0(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C63 C71 C73 106.2(3) . . ?
C72 C71 C63 117.8(2) . . ?
C72 C71 C73 107.5(3) . . ?
C74 C71 C63 111.8(2) . . ?
C74 C71 C72 106.2(3) . . ?
C74 C71 C73 106.9(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C65 C75 C76 107.1(2) . . ?
C65 C75 C77 111.8(2) . . ?
C65 C75 C78 112.9(2) . . ?
C76 C75 C77 108.9(3) . . ?
C76 C75 C78 108.5(3) . . ?
C77 C75 C78 107.5(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

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 O3 C2 C1 179.2(2) . . . . ?
Tm1 O3 C2 C3 -2.7(3) . . . . ?
Tm1 O4 C3 C2 4.4(3) . . . . ?
Tm1 O4 C3 C4 -177.7(2) . . . . ?
Tm1 C2 C3 O4 -3.3(2) . . . . ?
Tm1 C2 C3 C4 178.46(19) . . . . ?
Tm1 C45 C46 C47 -67.90(18) . . . . ?
Tm1 C45 C46 C50 119.3(2) . . . . ?
Tm1 C45 C49 C48 71.90(17) . . . . ?
Tm1 C45 C49 C58 -118.5(3) . . . . ?
Tm1 C46 C47 C48 -60.88(17) . . . . ?
Tm1 C46 C47 C54 142.6(3) . . . . ?
Tm1 C46 C50 C51 76.5(3) . . . . ?
Tm1 C46 C50 C52 -42.4(3) . . . . ?
Tm1 C46 C50 C53 -166.94(19) . . . . ?
Tm1 C47 C48 C49 -67.51(18) . . . . ?
Tm1 C47 C54 C55 72.2(4) . . . . ?
Tm1 C47 C54 C56 -165.4(2) . . . . ?
Tm1 C47 C54 C57 -49.9(4) . . . . ?
Tm1 C48 C49 C45 -70.73(17) . . . . ?
Tm1 C48 C49 C58 119.5(3) . . . . ?
Tm1 C49 C58 C59 -77.6(3) . . . . ?
Tm1 C49 C58 C60 163.2(2) . . . . ?
Tm1 C49 C58 C61 43.4(3) . . . . ?
Tm1 C62 C63 C64 -62.42(17) . . . . ?
Tm1 C62 C63 C71 140.9(3) . . . . ?
Tm1 C62 C66 C65 69.48(18) . . . . ?
Tm1 C62 C67 C68 -45.6(3) . . . . ?
Tm1 C62 C67 C69 72.3(3) . . . . ?
Tm1 C62 C67 C70 -170.8(2) . . . . ?
Tm1 C63 C64 C65 -67.67(18) . . . . ?
Tm1 C63 C71 C72 72.9(4) . . . . ?
Tm1 C63 C71 C73 -166.7(2) . . . . ?
Tm1 C63 C71 C74 -50.5(4) . . . . ?
Tm1 C64 C65 C66 -69.58(17) . . . . ?
Tm1 C64 C65 C75 125.4(3) . . . . ?
Tm1 C65 C66 C62 -74.09(19) . . . . ?
Tm1 C65 C75 C76 179.5(2) . . . . ?
Tm1 C65 C75 C77 60.3(3) . . . . ?
Tm1 C65 C75 C78 -61.1(3) . . . . ?
Tm2 O2 C1 O1 1.2(7) . . . . ?
Tm2 O2 C1 C2 179.9(4) . . . . ?
Tm2 C11 C12 C13 -63.49(17) . . . . ?
Tm2 C11 C12 C20 129.8(3) . . . . ?
Tm2 C11 C15 C14 67.99(19) . . . . ?
Tm2 C11 C16 C17 -155.0(3) . . . . ?
Tm2 C11 C16 C18 89.8(3) . . . . ?
Tm2 C11 C16 C19 -30.2(4) . . . . ?
Tm2 C12 C13 C14 -68.78(18) . . . . ?
Tm2 C12 C20 C21 72.6(3) . . . . ?
Tm2 C12 C20 C22 -163.5(2) . . . . ?
Tm2 C12 C20 C23 -47.7(3) . . . . ?
Tm2 C13 C14 C15 -68.73(18) . . . . ?
Tm2 C13 C14 C24 111.8(2) . . . . ?
Tm2 C14 C15 C11 -71.49(19) . . . . ?
Tm2 C14 C24 C25 129.7(2) . . . . ?
Tm2 C14 C24 C26 -110.7(2) . . . . ?
Tm2 C14 C24 C27 11.0(3) . . . . ?
Tm2 C28 C29 C30 -63.07(16) . . . . ?
Tm2 C28 C29 C37 131.8(3) . . . . ?
Tm2 C28 C32 C31 67.05(18) . . . . ?
Tm2 C28 C33 C34 -164.8(2) . . . . ?
Tm2 C28 C33 C35 -39.6(4) . . . . ?
Tm2 C28 C33 C36 79.5(3) . . . . ?
Tm2 C29 C30 C31 -68.53(18) . . . . ?
Tm2 C29 C37 C38 86.5(3) . . . . ?
Tm2 C29 C37 C39 -152.49(19) . . . . ?
Tm2 C29 C37 C40 -34.9(3) . . . . ?
Tm2 C30 C31 C32 -70.24(17) . . . . ?
Tm2 C30 C31 C41 104.7(2) . . . . ?
Tm2 C31 C32 C28 -72.31(18) . . . . ?
Tm2 C31 C41 C42 121.77(19) . . . . ?
Tm2 C31 C41 C43 2.2(2) . . . . ?
Tm2 C31 C41 C44 -117.3(2) . . . . ?
O1 C1 C2 O3 -179.6(2) . . . . ?
O1 C1 C2 C3 2.2(3) . . . . ?
O2 C1 C2 O3 1.7(5) . . . . ?
O2 C1 C2 C3 -176.6(2) . . . . ?
O3 C2 C3 O4 -1.4(4) . . . . ?
O3 C2 C3 C4 -179.7(2) . . . . ?
O4 C3 C4 Si1 -67.6(3) . . . . ?
O4 C3 C4 Si2 68.0(3) . . . . ?
O4 C3 C4 O1 -178.2(2) . . . . ?
C1 O1 C4 Si1 -115.68(17) . . . . ?
C1 O1 C4 Si2 122.51(16) . . . . ?
C1 O1 C4 C3 1.4(2) . . . . ?
C1 C2 C3 O4 177.1(2) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 Si1 110.49(19) . . . . ?
C2 C3 C4 Si2 -113.9(2) . . . . ?
C2 C3 C4 O1 -0.1(3) . . . . ?
C4 O1 C1 O2 176.7(2) . . . . ?
C4 O1 C1 C2 -2.3(3) . . . . ?
C11 C12 C13 Tm2 67.34(18) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C11 C12 C20 C21 -36.5(4) . . . . ?
C11 C12 C20 C22 87.5(4) . . . . ?
C11 C12 C20 C23 -156.7(3) . . . . ?
C12 C11 C15 Tm2 -65.40(17) . . . . ?
C12 C11 C15 C14 2.6(3) . . . . ?
C12 C11 C16 C17 -48.6(4) . . . . ?
C12 C11 C16 C18 -163.8(3) . . . . ?
C12 C11 C16 C19 76.2(4) . . . . ?
C12 C13 C14 Tm2 71.72(18) . . . . ?
C12 C13 C14 C15 3.0(3) . . . . ?
C12 C13 C14 C24 -176.5(2) . . . . ?
C13 C12 C20 C21 157.9(3) . . . . ?
C13 C12 C20 C22 -78.2(3) . . . . ?
C13 C12 C20 C23 37.6(3) . . . . ?
C13 C14 C15 Tm2 68.05(17) . . . . ?
C13 C14 C15 C11 -3.4(3) . . . . ?
C13 C14 C24 C25 40.9(4) . . . . ?
C13 C14 C24 C26 160.5(3) . . . . ?
C13 C14 C24 C27 -77.8(3) . . . . ?
C15 C11 C12 Tm2 62.82(18) . . . . ?
C15 C11 C12 C13 -0.7(3) . . . . ?
C15 C11 C12 C20 -167.4(3) . . . . ?
C15 C11 C16 C17 115.4(3) . . . . ?
C15 C11 C16 C18 0.2(4) . . . . ?
C15 C11 C16 C19 -119.8(3) . . . . ?
C15 C14 C24 C25 -138.4(3) . . . . ?
C15 C14 C24 C26 -18.9(4) . . . . ?
C15 C14 C24 C27 102.8(3) . . . . ?
C16 C11 C12 Tm2 -131.4(3) . . . . ?
C16 C11 C12 C13 165.1(3) . . . . ?
C16 C11 C12 C20 -1.6(5) . . . . ?
C16 C11 C15 Tm2 126.9(2) . . . . ?
C16 C11 C15 C14 -165.1(2) . . . . ?
C20 C12 C13 Tm2 -123.3(2) . . . . ?
C20 C12 C13 C14 167.9(2) . . . . ?
C24 C14 C15 Tm2 -112.5(3) . . . . ?
C24 C14 C15 C11 176.0(2) . . . . ?
C28 C29 C30 Tm2 68.38(17) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C28 C29 C37 C38 -25.9(4) . . . . ?
C28 C29 C37 C39 95.1(3) . . . . ?
C28 C29 C37 C40 -147.3(3) . . . . ?
C29 C28 C32 Tm2 -63.72(17) . . . . ?
C29 C28 C32 C31 3.3(3) . . . . ?
C29 C28 C33 C34 -55.9(4) . . . . ?
C29 C28 C33 C35 69.3(4) . . . . ?
C29 C28 C33 C36 -171.6(3) . . . . ?
C29 C30 C31 Tm2 72.39(18) . . . . ?
C29 C30 C31 C32 2.2(3) . . . . ?
C29 C30 C31 C41 177.1(2) . . . . ?
C30 C29 C37 C38 170.1(2) . . . . ?
C30 C29 C37 C39 -68.9(3) . . . . ?
C30 C29 C37 C40 48.7(3) . . . . ?
C30 C31 C32 Tm2 68.92(17) . . . . ?
C30 C31 C32 C28 -3.4(3) . . . . ?
C30 C31 C41 C42 36.1(3) . . . . ?
C30 C31 C41 C43 -83.6(3) . . . . ?
C30 C31 C41 C44 157.0(3) . . . . ?
C32 C28 C29 Tm2 61.18(17) . . . . ?
C32 C28 C29 C30 -1.9(3) . . . . ?
C32 C28 C29 C37 -167.0(3) . . . . ?
C32 C28 C33 C34 105.3(3) . . . . ?
C32 C28 C33 C35 -129.6(3) . . . . ?
C32 C28 C33 C36 -10.5(4) . . . . ?
C32 C31 C41 C42 -150.1(3) . . . . ?
C32 C31 C41 C43 90.3(3) . . . . ?
C32 C31 C41 C44 -29.1(4) . . . . ?
C33 C28 C29 Tm2 -135.7(3) . . . . ?
C33 C28 C29 C30 161.2(3) . . . . ?
C33 C28 C29 C37 -3.9(5) . . . . ?
C33 C28 C32 Tm2 131.0(2) . . . . ?
C33 C28 C32 C31 -162.0(2) . . . . ?
C37 C29 C30 Tm2 -123.3(2) . . . . ?
C37 C29 C30 C31 168.2(2) . . . . ?
C41 C31 C32 Tm2 -106.0(2) . . . . ?
C41 C31 C32 C28 -178.3(2) . . . . ?
C45 C46 C47 Tm1 61.85(16) . . . . ?
C45 C46 C47 C48 1.0(3) . . . . ?
C45 C46 C47 C54 -155.6(3) . . . . ?
C45 C46 C50 C51 -6.6(3) . . . . ?
C45 C46 C50 C52 -125.5(3) . . . . ?
C45 C46 C50 C53 110.0(3) . . . . ?
C45 C49 C58 C59 17.9(4) . . . . ?
C45 C49 C58 C60 -101.3(3) . . . . ?
C45 C49 C58 C61 138.9(3) . . . . ?
C46 C45 C49 Tm1 -74.86(18) . . . . ?
C46 C45 C49 C48 -3.0(3) . . . . ?
C46 C45 C49 C58 166.6(2) . . . . ?
C46 C47 C48 Tm1 64.66(18) . . . . ?
C46 C47 C48 C49 -2.9(3) . . . . ?
C46 C47 C54 C55 -45.1(4) . . . . ?
C46 C47 C54 C56 77.3(4) . . . . ?
C46 C47 C54 C57 -167.2(3) . . . . ?
C47 C46 C50 C51 -177.2(3) . . . . ?
C47 C46 C50 C52 63.9(4) . . . . ?
C47 C46 C50 C53 -60.6(4) . . . . ?
C47 C48 C49 Tm1 74.32(19) . . . . ?
C47 C48 C49 C45 3.6(3) . . . . ?
C47 C48 C49 C58 -166.1(2) . . . . ?
C48 C47 C54 C55 160.5(3) . . . . ?
C48 C47 C54 C56 -77.1(3) . . . . ?
C48 C47 C54 C57 38.4(3) . . . . ?
C48 C49 C58 C59 -174.5(3) . . . . ?
C48 C49 C58 C60 66.3(3) . . . . ?
C48 C49 C58 C61 -53.5(3) . . . . ?
C49 C45 C46 Tm1 69.15(18) . . . . ?
C49 C45 C46 C47 1.2(3) . . . . ?
C49 C45 C46 C50 -171.6(2) . . . . ?
C50 C46 C47 Tm1 -126.6(3) . . . . ?
C50 C46 C47 C48 172.5(3) . . . . ?
C50 C46 C47 C54 16.0(5) . . . . ?
C54 C47 C48 Tm1 -135.0(2) . . . . ?
C54 C47 C48 C49 157.4(2) . . . . ?
C62 C63 C64 Tm1 65.75(18) . . . . ?
C62 C63 C64 C65 -1.9(3) . . . . ?
C62 C63 C71 C72 -43.1(5) . . . . ?
C62 C63 C71 C73 77.3(4) . . . . ?
C62 C63 C71 C74 -166.5(3) . . . . ?
C63 C62 C66 Tm1 -67.46(18) . . . . ?
C63 C62 C66 C65 2.0(3) . . . . ?
C63 C62 C67 C68 59.4(4) . . . . ?
C63 C62 C67 C69 177.3(3) . . . . ?
C63 C62 C67 C70 -65.9(4) . . . . ?
C63 C64 C65 Tm1 72.69(19) . . . . ?
C63 C64 C65 C66 3.1(3) . . . . ?
C63 C64 C65 C75 -161.9(2) . . . . ?
C64 C63 C71 C72 162.4(3) . . . . ?
C64 C63 C71 C73 -77.2(3) . . . . ?
C64 C63 C71 C74 39.0(4) . . . . ?
C64 C65 C66 Tm1 70.93(18) . . . . ?
C64 C65 C66 C62 -3.2(3) . . . . ?
C64 C65 C75 C76 79.1(4) . . . . ?
C64 C65 C75 C77 -40.2(4) . . . . ?
C64 C65 C75 C78 -161.5(3) . . . . ?
C66 C62 C63 Tm1 62.35(17) . . . . ?
C66 C62 C63 C64 -0.1(3) . . . . ?
C66 C62 C63 C71 -156.8(3) . . . . ?
C66 C62 C67 C68 -129.9(3) . . . . ?
C66 C62 C67 C69 -12.0(3) . . . . ?
C66 C62 C67 C70 104.8(3) . . . . ?
C66 C65 C75 C76 -82.9(4) . . . . ?
C66 C65 C75 C77 157.9(3) . . . . ?
C66 C65 C75 C78 36.5(4) . . . . ?
C67 C62 C63 Tm1 -126.0(3) . . . . ?
C67 C62 C63 C64 171.6(3) . . . . ?
C67 C62 C63 C71 14.8(5) . . . . ?
C67 C62 C66 Tm1 119.7(2) . . . . ?
C67 C62 C66 C65 -170.8(2) . . . . ?
C71 C63 C64 Tm1 -133.7(2) . . . . ?
C71 C63 C64 C65 158.6(2) . . . . ?
C75 C65 C66 Tm1 -124.1(3) . . . . ?
C75 C65 C66 C62 161.8(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 263 electrons were 
found in a volume of 665Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[C5H12] per Asymmetric Unit 
which account for 252 electrons per unit cell. 
;
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 -0.342 0.952 0.000 642.6 257.4 '6 C5H12'
2 0.438 0.260 0.588 11.0 3.1 ?
3 0.562 0.740 0.412 11.0 3.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2118419'
loop_
_audit_author_name
_audit_author_address
'Thomas Simler'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H116 O3 Tm2'
_chemical_formula_sum            'C71 H116 O3 Tm2'
_chemical_formula_weight         1355.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   21.2510(8)
_cell_length_b                   10.8765(4)
_cell_length_c                   28.7940(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6655.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      21.821
_cell_measurement_theta_min      2.219
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.428
_exptl_absorpt_coefficient_mu    2.692
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.7491.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            111505
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.440
_diffrn_reflns_theta_min         1.872
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                14303
_reflns_number_total             16567
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 6169 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         16567
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.014
_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)+(0.0140P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          ?
_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), C21(H21), C23(H23), C38(H38), C41(H41), C55(H55), C57(H57)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61293(2) 0.17238(2) 0.61090(2) 0.01668(6) Uani 1 1 d . . . . .
Tm2 Tm 0.62968(2) 0.35578(2) 0.40804(2) 0.01666(6) Uani 1 1 d . . . . .
O1 O 0.6673(3) -0.0361(5) 0.46477(19) 0.0499(16) Uani 1 1 d . . . . .
O2 O 0.6108(2) 0.3763(4) 0.48654(16) 0.0266(11) Uani 1 1 d . . . . .
O3 O 0.6236(2) 0.2402(5) 0.54316(16) 0.0290(12) Uani 1 1 d . . . . .
C1 C 0.6533(4) 0.0688(8) 0.4670(2) 0.0338(18) Uani 1 1 d . . . . .
C2 C 0.6377(3) 0.1825(6) 0.4633(2) 0.0242(15) Uani 1 1 d . . . . .
C3 C 0.6239(3) 0.2686(6) 0.4995(2) 0.0220(16) Uani 1 1 d . . . . .
C4 C 0.7075(3) 0.0870(6) 0.6650(2) 0.0201(14) Uani 1 1 d . . . . .
C5 C 0.6829(3) 0.1965(6) 0.6854(2) 0.0219(15) Uani 1 1 d . . . . .
H5 H 0.660164 0.198859 0.713822 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6964(3) 0.3002(6) 0.6583(2) 0.0205(14) Uani 1 1 d . . . . .
C7 C 0.7278(3) 0.2556(6) 0.6187(2) 0.0215(15) Uani 1 1 d . . . . .
H7 H 0.740902 0.305095 0.593320 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7373(3) 0.1254(6) 0.6219(2) 0.0194(15) Uani 1 1 d . . . . .
C9 C 0.7154(3) -0.0252(6) 0.6971(2) 0.0233(15) Uani 1 1 d . . . . .
C10 C 0.6553(3) -0.0469(6) 0.7266(2) 0.0296(17) Uani 1 1 d . . . . .
H10A H 0.663131 -0.112867 0.749027 0.044 Uiso 1 1 calc R U . . .
H10B H 0.620428 -0.070308 0.706163 0.044 Uiso 1 1 calc R U . . .
H10C H 0.644481 0.028846 0.743190 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7296(4) -0.1504(6) 0.6743(3) 0.0352(19) Uani 1 1 d . . . . .
H11A H 0.768699 -0.144696 0.656416 0.053 Uiso 1 1 calc R U . . .
H11B H 0.694896 -0.172922 0.653509 0.053 Uiso 1 1 calc R U . . .
H11C H 0.734108 -0.213255 0.698447 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7694(3) 0.0048(7) 0.7307(2) 0.0318(18) Uani 1 1 d . . . . .
H12A H 0.776205 -0.064939 0.751662 0.048 Uiso 1 1 calc R U . . .
H12B H 0.758597 0.077930 0.748883 0.048 Uiso 1 1 calc R U . . .
H12C H 0.807972 0.020496 0.712960 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7846(3) 0.0628(6) 0.5887(2) 0.0251(15) Uani 1 1 d . . . . .
C14 C 0.7625(3) -0.0557(7) 0.5653(3) 0.0370(19) Uani 1 1 d . . . . .
H14A H 0.728502 -0.036888 0.543489 0.055 Uiso 1 1 calc R U . . .
H14B H 0.747179 -0.113108 0.588987 0.055 Uiso 1 1 calc R U . . .
H14C H 0.797772 -0.093044 0.548523 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8456(3) 0.0370(6) 0.6155(3) 0.0358(17) Uani 1 1 d . . . . .
H15A H 0.837954 -0.027253 0.638665 0.054 Uiso 1 1 calc R U . . .
H15B H 0.859502 0.112306 0.631108 0.054 Uiso 1 1 calc R U . . .
H15C H 0.878182 0.009569 0.593786 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8018(3) 0.1498(7) 0.5488(3) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.828497 0.106279 0.526408 0.056 Uiso 1 1 calc R U . . .
H16B H 0.824715 0.220907 0.561141 0.056 Uiso 1 1 calc R U . . .
H16C H 0.763370 0.177854 0.533309 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6925(3) 0.4353(6) 0.6715(3) 0.0258(16) Uani 1 1 d . . . . .
C18 C 0.6519(4) 0.5061(7) 0.6369(3) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.609185 0.472197 0.636869 0.063 Uiso 1 1 calc R U . . .
H18B H 0.670053 0.498665 0.605710 0.063 Uiso 1 1 calc R U . . .
H18C H 0.650408 0.593035 0.645810 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6671(4) 0.4539(7) 0.7204(3) 0.044(2) Uani 1 1 d . . . . .
H19A H 0.626639 0.411562 0.723463 0.066 Uiso 1 1 calc R U . . .
H19B H 0.661348 0.541935 0.726209 0.066 Uiso 1 1 calc R U . . .
H19C H 0.697049 0.420159 0.742907 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7589(4) 0.4885(7) 0.6706(3) 0.050(2) Uani 1 1 d . . . . .
H20A H 0.757311 0.576397 0.678035 0.075 Uiso 1 1 calc R U . . .
H20B H 0.777143 0.477389 0.639615 0.075 Uiso 1 1 calc R U . . .
H20C H 0.785050 0.445956 0.693596 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5205(3) 0.0616(6) 0.6528(2) 0.0221(15) Uani 1 1 d . . . . .
H21 H 0.532928 0.014304 0.678986 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5189(3) 0.0195(5) 0.6072(3) 0.0204(13) Uani 1 1 d . . . . .
C23 C 0.5013(3) 0.1188(6) 0.5790(2) 0.0194(14) Uani 1 1 d . . . . .
H23 H 0.498603 0.116705 0.546054 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4879(3) 0.2240(5) 0.6074(3) 0.0212(13) Uani 1 1 d . . . . .
C25 C 0.5003(3) 0.1883(6) 0.6543(2) 0.0215(16) Uani 1 1 d . . . . .
C26 C 0.5389(3) -0.1073(6) 0.5892(2) 0.0236(15) Uani 1 1 d . . . . .
C27 C 0.5005(4) -0.1442(7) 0.5466(3) 0.047(2) Uani 1 1 d . . . . .
H27A H 0.505663 -0.082056 0.522301 0.070 Uiso 1 1 calc R U . . .
H27B H 0.456012 -0.150408 0.555158 0.070 Uiso 1 1 calc R U . . .
H27C H 0.515313 -0.223975 0.535126 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5298(4) -0.2043(7) 0.6271(3) 0.041(2) Uani 1 1 d . . . . .
H28A H 0.543466 -0.284628 0.615530 0.062 Uiso 1 1 calc R U . . .
H28B H 0.485203 -0.208244 0.635716 0.062 Uiso 1 1 calc R U . . .
H28C H 0.554814 -0.181959 0.654451 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6078(3) -0.0971(8) 0.5763(3) 0.049(2) Uani 1 1 d . . . . .
H29A H 0.612344 -0.042712 0.549397 0.074 Uiso 1 1 calc R U . . .
H29B H 0.624250 -0.178765 0.568649 0.074 Uiso 1 1 calc R U . . .
H29C H 0.631396 -0.063133 0.602611 0.074 Uiso 1 1 calc R U . . .
C30 C 0.4572(3) 0.3389(6) 0.5849(2) 0.0261(16) Uani 1 1 d . . . . .
C31 C 0.3895(3) 0.3539(6) 0.6029(3) 0.0367(19) Uani 1 1 d . . . . .
H31A H 0.368980 0.421961 0.586540 0.055 Uiso 1 1 calc R U . . .
H31B H 0.390398 0.371422 0.636286 0.055 Uiso 1 1 calc R U . . .
H31C H 0.365928 0.277786 0.597404 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4511(3) 0.3206(7) 0.5321(2) 0.0340(18) Uani 1 1 d . . . . .
H32A H 0.425363 0.247763 0.525843 0.051 Uiso 1 1 calc R U . . .
H32B H 0.493043 0.309342 0.518568 0.051 Uiso 1 1 calc R U . . .
H32C H 0.431132 0.393104 0.518307 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4949(3) 0.4581(6) 0.5913(3) 0.039(2) Uani 1 1 d . . . . .
H33A H 0.469767 0.528089 0.580561 0.058 Uiso 1 1 calc R U . . .
H33B H 0.533874 0.453438 0.573124 0.058 Uiso 1 1 calc R U . . .
H33C H 0.505214 0.468831 0.624190 0.058 Uiso 1 1 calc R U . . .
C34 C 0.4802(3) 0.2417(6) 0.7022(2) 0.0261(16) Uani 1 1 d . . . . .
C35 C 0.5216(3) 0.1919(7) 0.7417(2) 0.0306(17) Uani 1 1 d . . . . .
H35A H 0.564758 0.222145 0.737809 0.046 Uiso 1 1 calc R U . . .
H35B H 0.521610 0.101822 0.740835 0.046 Uiso 1 1 calc R U . . .
H35C H 0.504985 0.219969 0.771605 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4128(3) 0.1949(7) 0.7121(3) 0.040(2) Uani 1 1 d . . . . .
H36A H 0.398879 0.225050 0.742443 0.059 Uiso 1 1 calc R U . . .
H36B H 0.412566 0.104842 0.712027 0.059 Uiso 1 1 calc R U . . .
H36C H 0.384247 0.225324 0.687924 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4818(3) 0.3814(7) 0.7065(3) 0.0385(19) Uani 1 1 d . . . . .
H37A H 0.453282 0.417678 0.683562 0.058 Uiso 1 1 calc R U . . .
H37B H 0.524705 0.410853 0.700990 0.058 Uiso 1 1 calc R U . . .
H37C H 0.468371 0.405334 0.737814 0.058 Uiso 1 1 calc R U . . .
C38 C 0.5065(3) 0.3282(5) 0.4059(3) 0.0232(14) Uani 1 1 d . . . . .
H38 H 0.489061 0.314489 0.435833 0.028 Uiso 1 1 calc R U . . .
C39 C 0.5252(3) 0.2338(6) 0.3742(2) 0.0208(15) Uani 1 1 d . . . . .
C40 C 0.5528(3) 0.2932(6) 0.3341(2) 0.0209(15) Uani 1 1 d . . . . .
C41 C 0.5480(3) 0.4233(6) 0.3436(2) 0.0193(14) Uani 1 1 d . . . . .
H41 H 0.563373 0.485889 0.323614 0.023 Uiso 1 1 calc R U . . .
C42 C 0.5178(3) 0.4456(6) 0.3860(2) 0.0199(15) Uani 1 1 d . . . . .
C43 C 0.5034(3) 0.0995(6) 0.3818(3) 0.0273(17) Uani 1 1 d . . . . .
C44 C 0.4793(4) 0.0830(7) 0.4323(3) 0.0353(19) Uani 1 1 d . . . . .
H44A H 0.442066 0.134680 0.437168 0.053 Uiso 1 1 calc R U . . .
H44B H 0.512360 0.107164 0.454181 0.053 Uiso 1 1 calc R U . . .
H44C H 0.468104 -0.003379 0.437490 0.053 Uiso 1 1 calc R U . . .
C45 C 0.5545(3) 0.0017(6) 0.3747(3) 0.0324(18) Uani 1 1 d . . . . .
H45A H 0.535639 -0.080297 0.376694 0.049 Uiso 1 1 calc R U . . .
H45B H 0.586792 0.010508 0.398766 0.049 Uiso 1 1 calc R U . . .
H45C H 0.573781 0.012532 0.344028 0.049 Uiso 1 1 calc R U . . .
C46 C 0.4462(3) 0.0740(7) 0.3504(3) 0.038(2) Uani 1 1 d . . . . .
H46A H 0.412376 0.131841 0.357872 0.057 Uiso 1 1 calc R U . . .
H46B H 0.431496 -0.010325 0.355412 0.057 Uiso 1 1 calc R U . . .
H46C H 0.458471 0.084232 0.317770 0.057 Uiso 1 1 calc R U . . .
C47 C 0.5611(3) 0.2584(6) 0.2830(2) 0.0259(16) Uani 1 1 d . . . . .
C48 C 0.5739(4) 0.1226(7) 0.2711(3) 0.039(2) Uani 1 1 d . . . . .
H48A H 0.612698 0.095856 0.286499 0.059 Uiso 1 1 calc R U . . .
H48B H 0.578550 0.113625 0.237420 0.059 Uiso 1 1 calc R U . . .
H48C H 0.538652 0.072035 0.281862 0.059 Uiso 1 1 calc R U . . .
C49 C 0.4988(3) 0.2929(8) 0.2579(3) 0.039(2) Uani 1 1 d . . . . .
H49A H 0.463843 0.246886 0.271700 0.059 Uiso 1 1 calc R U . . .
H49B H 0.502177 0.272412 0.224843 0.059 Uiso 1 1 calc R U . . .
H49C H 0.491032 0.381309 0.261303 0.059 Uiso 1 1 calc R U . . .
C50 C 0.6143(3) 0.3317(7) 0.2600(2) 0.0332(18) Uani 1 1 d . . . . .
H50A H 0.605612 0.419835 0.262842 0.050 Uiso 1 1 calc R U . . .
H50B H 0.617080 0.309441 0.227086 0.050 Uiso 1 1 calc R U . . .
H50C H 0.654259 0.312556 0.275404 0.050 Uiso 1 1 calc R U . . .
C51 C 0.4911(3) 0.5670(6) 0.4039(3) 0.0227(14) Uani 1 1 d . . . . .
C52 C 0.4224(3) 0.5473(7) 0.4164(3) 0.044(2) Uani 1 1 d . . . . .
H52A H 0.419432 0.489799 0.442475 0.067 Uiso 1 1 calc R U . . .
H52B H 0.400067 0.513269 0.389502 0.067 Uiso 1 1 calc R U . . .
H52C H 0.403398 0.626026 0.425123 0.067 Uiso 1 1 calc R U . . .
C53 C 0.5263(4) 0.6129(7) 0.4457(3) 0.050(2) Uani 1 1 d . . . . .
H53A H 0.570257 0.628253 0.437257 0.075 Uiso 1 1 calc R U . . .
H53B H 0.524512 0.550980 0.470381 0.075 Uiso 1 1 calc R U . . .
H53C H 0.507043 0.689446 0.456702 0.075 Uiso 1 1 calc R U . . .
C54 C 0.4940(4) 0.6634(6) 0.3656(3) 0.035(2) Uani 1 1 d . . . . .
H54A H 0.473046 0.738749 0.376058 0.053 Uiso 1 1 calc R U . . .
H54B H 0.472657 0.632015 0.337802 0.053 Uiso 1 1 calc R U . . .
H54C H 0.538015 0.681372 0.358166 0.053 Uiso 1 1 calc R U . . .
C55 C 0.7497(3) 0.3721(6) 0.4314(2) 0.0183(15) Uani 1 1 d . . . . .
H55 H 0.760765 0.328421 0.458792 0.022 Uiso 1 1 calc R U . . .
C56 C 0.7484(3) 0.3205(6) 0.3864(2) 0.0177(14) Uani 1 1 d . . . . .
C57 C 0.7268(3) 0.4156(6) 0.3569(2) 0.0196(15) Uani 1 1 d . . . . .
H57 H 0.718877 0.406541 0.324639 0.023 Uiso 1 1 calc R U . . .
C58 C 0.7185(3) 0.5270(6) 0.3823(2) 0.0207(15) Uani 1 1 d . . . . .
C59 C 0.7324(3) 0.4979(6) 0.4302(2) 0.0193(15) Uani 1 1 d . . . . .
C60 C 0.7405(3) 0.5774(6) 0.4746(2) 0.0258(16) Uani 1 1 d . . . . .
C61 C 0.7610(3) 0.4974(7) 0.5152(2) 0.0342(18) Uani 1 1 d . . . . .
H61A H 0.729804 0.432451 0.520291 0.051 Uiso 1 1 calc R U . . .
H61B H 0.764583 0.547957 0.543237 0.051 Uiso 1 1 calc R U . . .
H61C H 0.801931 0.460095 0.508197 0.051 Uiso 1 1 calc R U . . .
C62 C 0.6813(3) 0.6445(6) 0.4908(3) 0.0325(19) Uani 1 1 d . . . . .
H62A H 0.648483 0.584318 0.498273 0.049 Uiso 1 1 calc R U . . .
H62B H 0.666381 0.699053 0.466083 0.049 Uiso 1 1 calc R U . . .
H62C H 0.690999 0.693238 0.518562 0.049 Uiso 1 1 calc R U . . .
C63 C 0.7934(3) 0.6747(7) 0.4679(3) 0.0358(19) Uani 1 1 d . . . . .
H63A H 0.802173 0.715134 0.497627 0.054 Uiso 1 1 calc R U . . .
H63B H 0.779727 0.736231 0.445176 0.054 Uiso 1 1 calc R U . . .
H63C H 0.831645 0.634077 0.456658 0.054 Uiso 1 1 calc R U . . .
C64 C 0.7163(3) 0.6490(6) 0.3551(3) 0.0239(16) Uani 1 1 d . . . . .
C65 C 0.6826(4) 0.7568(6) 0.3793(3) 0.0376(19) Uani 1 1 d . . . . .
H65A H 0.640360 0.730805 0.388788 0.056 Uiso 1 1 calc R U . . .
H65B H 0.679241 0.826121 0.357655 0.056 Uiso 1 1 calc R U . . .
H65C H 0.706672 0.782029 0.406662 0.056 Uiso 1 1 calc R U . . .
C66 C 0.7852(3) 0.6858(8) 0.3448(3) 0.037(2) Uani 1 1 d . . . . .
H66A H 0.785779 0.761216 0.326185 0.055 Uiso 1 1 calc R U . . .
H66B H 0.805968 0.619512 0.327562 0.055 Uiso 1 1 calc R U . . .
H66C H 0.807541 0.699925 0.374091 0.055 Uiso 1 1 calc R U . . .
C67 C 0.6839(3) 0.6338(6) 0.3077(3) 0.0340(19) Uani 1 1 d . . . . .
H67A H 0.640142 0.608203 0.312325 0.051 Uiso 1 1 calc R U . . .
H67B H 0.706124 0.571168 0.289481 0.051 Uiso 1 1 calc R U . . .
H67C H 0.684819 0.712241 0.290939 0.051 Uiso 1 1 calc R U . . .
C68 C 0.7717(3) 0.1948(6) 0.3715(2) 0.0215(15) Uani 1 1 d . . . . .
C69 C 0.7182(3) 0.1161(6) 0.3527(3) 0.0314(18) Uani 1 1 d . . . . .
H69A H 0.687736 0.100351 0.377568 0.047 Uiso 1 1 calc R U . . .
H69B H 0.735057 0.037864 0.341345 0.047 Uiso 1 1 calc R U . . .
H69C H 0.697328 0.159558 0.327183 0.047 Uiso 1 1 calc R U . . .
C70 C 0.8039(3) 0.1282(6) 0.4119(3) 0.0299(15) Uani 1 1 d . . . . .
H70A H 0.841108 0.174812 0.421656 0.045 Uiso 1 1 calc R U . . .
H70B H 0.816712 0.045775 0.401931 0.045 Uiso 1 1 calc R U . . .
H70C H 0.774507 0.121483 0.437999 0.045 Uiso 1 1 calc R U . . .
C71 C 0.8201(3) 0.2125(7) 0.3324(3) 0.0339(18) Uani 1 1 d . . . . .
H71A H 0.800762 0.258625 0.306908 0.051 Uiso 1 1 calc R U . . .
H71B H 0.833995 0.132061 0.321115 0.051 Uiso 1 1 calc R U . . .
H71C H 0.856342 0.258315 0.344409 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.098(5) . ?
Tm1 C4 2.708(6) . ?
Tm1 C5 2.624(6) . ?
Tm1 C6 2.635(6) . ?
Tm1 C7 2.613(6) . ?
Tm1 C8 2.711(6) . ?
Tm1 C21 2.601(7) . ?
Tm1 C22 2.601(6) . ?
Tm1 C23 2.610(6) . ?
Tm1 C24 2.718(5) . ?
Tm1 C25 2.705(6) . ?
Tm2 O2 2.307(5) . ?
Tm2 C2 2.473(7) . ?
Tm2 C38 2.636(6) . ?
Tm2 C39 2.764(6) . ?
Tm2 C40 2.769(6) . ?
Tm2 C41 2.645(6) . ?
Tm2 C42 2.647(6) . ?
Tm2 C55 2.645(6) . ?
Tm2 C56 2.627(6) . ?
Tm2 C57 2.617(6) . ?
Tm2 C58 2.753(6) . ?
Tm2 C59 2.750(7) . ?
O1 C1 1.181(9) . ?
O2 C3 1.261(8) . ?
O3 C3 1.296(8) . ?
C1 C2 1.284(10) . ?
C2 C3 1.430(9) . ?
C4 C5 1.427(9) . ?
C4 C8 1.456(9) . ?
C4 C9 1.539(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(9) . ?
C6 C7 1.405(9) . ?
C6 C17 1.520(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.433(8) . ?
C8 C13 1.544(8) . ?
C9 C10 1.551(9) . ?
C9 C11 1.541(9) . ?
C9 C12 1.538(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 C14 1.528(9) . ?
C13 C15 1.533(9) . ?
C13 C16 1.534(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.527(9) . ?
C17 C19 1.521(10) . ?
C17 C20 1.526(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.392(10) . ?
C21 C25 1.443(9) . ?
C22 C23 1.402(9) . ?
C22 C26 1.534(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.436(9) . ?
C24 C25 1.430(10) . ?
C24 C30 1.551(8) . ?
C25 C34 1.558(9) . ?
C26 C27 1.526(10) . ?
C26 C28 1.531(10) . ?
C26 C29 1.514(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 C31 1.539(9) . ?
C30 C32 1.537(9) . ?
C30 C33 1.536(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.536(10) . ?
C34 C36 1.546(9) . ?
C34 C37 1.525(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.430(9) . ?
C38 C42 1.420(8) . ?
C39 C40 1.448(9) . ?
C39 C43 1.548(9) . ?
C40 C41 1.445(9) . ?
C40 C47 1.531(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(9) . ?
C42 C51 1.528(8) . ?
C43 C44 1.552(9) . ?
C43 C45 1.534(9) . ?
C43 C46 1.541(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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 C48 1.540(9) . ?
C47 C49 1.555(9) . ?
C47 C50 1.533(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.517(9) . ?
C51 C53 1.501(10) . ?
C51 C54 1.524(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.413(8) . ?
C55 C59 1.417(9) . ?
C56 C57 1.415(9) . ?
C56 C68 1.516(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.426(9) . ?
C58 C59 1.445(9) . ?
C58 C64 1.542(9) . ?
C59 C60 1.554(9) . ?
C60 C61 1.520(9) . ?
C60 C62 1.528(9) . ?
C60 C63 1.556(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
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 C65 1.540(10) . ?
C64 C66 1.546(9) . ?
C64 C67 1.540(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.522(9) . ?
C68 C70 1.533(9) . ?
C68 C71 1.534(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

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
O3 Tm1 C4 125.11(18) . . ?
O3 Tm1 C5 131.6(2) . . ?
O3 Tm1 C6 102.85(19) . . ?
O3 Tm1 C7 81.77(19) . . ?
O3 Tm1 C8 93.95(18) . . ?
O3 Tm1 C21 132.6(2) . . ?
O3 Tm1 C22 105.7(2) . . ?
O3 Tm1 C23 81.36(19) . . ?
O3 Tm1 C24 89.9(2) . . ?
O3 Tm1 C25 120.20(19) . . ?
C4 Tm1 C8 31.17(18) . . ?
C4 Tm1 C24 144.9(2) . . ?
C5 Tm1 C4 31.00(19) . . ?
C5 Tm1 C6 30.94(19) . . ?
C5 Tm1 C8 51.02(19) . . ?
C5 Tm1 C24 124.3(2) . . ?
C5 Tm1 C25 96.7(2) . . ?
C6 Tm1 C4 51.90(19) . . ?
C6 Tm1 C8 51.85(19) . . ?
C6 Tm1 C24 124.7(2) . . ?
C6 Tm1 C25 108.8(2) . . ?
C7 Tm1 C4 51.36(19) . . ?
C7 Tm1 C5 50.6(2) . . ?
C7 Tm1 C6 31.06(19) . . ?
C7 Tm1 C8 31.16(18) . . ?
C7 Tm1 C24 147.66(18) . . ?
C7 Tm1 C25 139.8(2) . . ?
C8 Tm1 C24 175.3(2) . . ?
C21 Tm1 C4 97.7(2) . . ?
C21 Tm1 C5 95.4(2) . . ?
C21 Tm1 C6 120.9(2) . . ?
C21 Tm1 C7 145.7(2) . . ?
C21 Tm1 C8 126.5(2) . . ?
C21 Tm1 C22 31.0(2) . . ?
C21 Tm1 C23 51.2(2) . . ?
C21 Tm1 C24 51.3(2) . . ?
C21 Tm1 C25 31.48(19) . . ?
C22 Tm1 C4 112.0(2) . . ?
C22 Tm1 C5 122.2(2) . . ?
C22 Tm1 C6 151.1(2) . . ?
C22 Tm1 C7 160.44(19) . . ?
C22 Tm1 C8 129.29(19) . . ?
C22 Tm1 C23 31.2(2) . . ?
C22 Tm1 C24 51.67(18) . . ?
C22 Tm1 C25 51.7(2) . . ?
C23 Tm1 C4 143.2(2) . . ?
C23 Tm1 C5 145.6(2) . . ?
C23 Tm1 C6 155.8(2) . . ?
C23 Tm1 C7 163.1(2) . . ?
C23 Tm1 C8 152.3(2) . . ?
C23 Tm1 C24 31.18(19) . . ?
C23 Tm1 C25 51.2(2) . . ?
C25 Tm1 C4 114.4(2) . . ?
C25 Tm1 C8 145.2(2) . . ?
C25 Tm1 C24 30.6(2) . . ?
O2 Tm2 C2 56.96(19) . . ?
O2 Tm2 C38 82.0(2) . . ?
O2 Tm2 C39 104.56(18) . . ?
O2 Tm2 C40 132.38(17) . . ?
O2 Tm2 C41 123.08(18) . . ?
O2 Tm2 C42 92.45(18) . . ?
O2 Tm2 C55 84.98(19) . . ?
O2 Tm2 C56 114.47(18) . . ?
O2 Tm2 C57 131.65(18) . . ?
O2 Tm2 C58 108.53(19) . . ?
O2 Tm2 C59 81.76(18) . . ?
C2 Tm2 C38 89.8(2) . . ?
C2 Tm2 C39 85.2(2) . . ?
C2 Tm2 C40 110.4(2) . . ?
C2 Tm2 C41 135.1(2) . . ?
C2 Tm2 C42 119.9(2) . . ?
C2 Tm2 C55 79.7(2) . . ?
C2 Tm2 C56 88.6(2) . . ?
C2 Tm2 C57 119.8(2) . . ?
C2 Tm2 C58 129.9(2) . . ?
C2 Tm2 C59 102.9(2) . . ?
C38 Tm2 C39 30.60(19) . . ?
C38 Tm2 C40 50.8(2) . . ?
C38 Tm2 C41 50.4(2) . . ?
C38 Tm2 C42 31.20(18) . . ?
C38 Tm2 C55 166.4(2) . . ?
C38 Tm2 C58 138.74(19) . . ?
C38 Tm2 C59 149.06(19) . . ?
C39 Tm2 C40 30.34(18) . . ?
C41 Tm2 C39 50.1(2) . . ?
C41 Tm2 C40 30.85(18) . . ?
C41 Tm2 C42 30.65(19) . . ?
C41 Tm2 C58 94.2(2) . . ?
C41 Tm2 C59 121.9(2) . . ?
C42 Tm2 C39 51.1(2) . . ?
C42 Tm2 C40 51.40(19) . . ?
C42 Tm2 C58 107.55(19) . . ?
C42 Tm2 C59 124.1(2) . . ?
C55 Tm2 C39 153.76(19) . . ?
C55 Tm2 C40 141.4(2) . . ?
C55 Tm2 C41 142.5(2) . . ?
C55 Tm2 C42 154.5(2) . . ?
C55 Tm2 C58 50.3(2) . . ?
C55 Tm2 C59 30.38(18) . . ?
C56 Tm2 C38 158.7(2) . . ?
C56 Tm2 C39 128.16(19) . . ?
C56 Tm2 C40 110.4(2) . . ?
C56 Tm2 C41 120.3(2) . . ?
C56 Tm2 C42 149.2(2) . . ?
C56 Tm2 C55 31.09(18) . . ?
C56 Tm2 C58 51.42(19) . . ?
C56 Tm2 C59 51.31(19) . . ?
C57 Tm2 C38 143.0(2) . . ?
C57 Tm2 C39 123.7(2) . . ?
C57 Tm2 C40 95.4(2) . . ?
C57 Tm2 C41 93.1(2) . . ?
C57 Tm2 C42 118.8(2) . . ?
C57 Tm2 C55 50.6(2) . . ?
C57 Tm2 C56 31.30(19) . . ?
C57 Tm2 C58 30.66(19) . . ?
C57 Tm2 C59 50.56(19) . . ?
C58 Tm2 C39 141.3(2) . . ?
C58 Tm2 C40 111.4(2) . . ?
C59 Tm2 C39 171.6(2) . . ?
C59 Tm2 C40 141.7(2) . . ?
C59 Tm2 C58 30.44(18) . . ?
C3 O2 Tm2 99.2(4) . . ?
C3 O3 Tm1 170.8(4) . . ?
O1 C1 C2 172.2(8) . . ?
C1 C2 Tm2 143.5(5) . . ?
C1 C2 C3 128.6(7) . . ?
C3 C2 Tm2 87.5(4) . . ?
O2 C3 Tm2 54.4(3) . . ?
O2 C3 O3 120.4(6) . . ?
O2 C3 C2 116.0(6) . . ?
O3 C3 Tm2 173.5(5) . . ?
O3 C3 C2 123.5(6) . . ?
C2 C3 Tm2 61.9(4) . . ?
C5 C4 Tm1 71.2(3) . . ?
C5 C4 C8 105.7(6) . . ?
C5 C4 C9 117.1(6) . . ?
C8 C4 Tm1 74.5(3) . . ?
C8 C4 C9 133.8(6) . . ?
C9 C4 Tm1 134.2(4) . . ?
Tm1 C5 H5 114.7 . . ?
C4 C5 Tm1 77.8(4) . . ?
C4 C5 H5 124.3 . . ?
C6 C5 Tm1 75.0(4) . . ?
C6 C5 C4 111.5(6) . . ?
C6 C5 H5 124.3 . . ?
C5 C6 Tm1 74.1(4) . . ?
C5 C6 C7 105.7(6) . . ?
C5 C6 C17 128.8(6) . . ?
C7 C6 Tm1 73.6(4) . . ?
C7 C6 C17 124.3(6) . . ?
C17 C6 Tm1 127.1(4) . . ?
Tm1 C7 H7 113.8 . . ?
C6 C7 Tm1 75.3(3) . . ?
C6 C7 H7 124.5 . . ?
C6 C7 C8 110.9(6) . . ?
C8 C7 Tm1 78.2(3) . . ?
C8 C7 H7 124.5 . . ?
C4 C8 Tm1 74.3(3) . . ?
C4 C8 C13 133.2(6) . . ?
C7 C8 Tm1 70.6(3) . . ?
C7 C8 C4 106.0(5) . . ?
C7 C8 C13 119.2(6) . . ?
C13 C8 Tm1 130.2(4) . . ?
C4 C9 C10 111.1(5) . . ?
C4 C9 C11 117.8(6) . . ?
C11 C9 C10 105.1(6) . . ?
C12 C9 C4 106.8(5) . . ?
C12 C9 C10 107.6(6) . . ?
C12 C9 C11 108.0(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C8 116.4(6) . . ?
C14 C13 C15 109.0(6) . . ?
C14 C13 C16 105.3(6) . . ?
C15 C13 C8 108.6(6) . . ?
C15 C13 C16 106.7(6) . . ?
C16 C13 C8 110.3(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C17 C18 110.8(6) . . ?
C6 C17 C19 112.3(6) . . ?
C6 C17 C20 108.1(6) . . ?
C19 C17 C18 109.7(6) . . ?
C19 C17 C20 107.0(6) . . ?
C20 C17 C18 108.7(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Tm1 C21 H21 114.1 . . ?
C22 C21 Tm1 74.5(4) . . ?
C22 C21 H21 125.2 . . ?
C22 C21 C25 109.6(6) . . ?
C25 C21 Tm1 78.2(4) . . ?
C25 C21 H21 125.2 . . ?
C21 C22 Tm1 74.5(4) . . ?
C21 C22 C23 107.4(6) . . ?
C21 C22 C26 127.5(6) . . ?
C23 C22 Tm1 74.7(4) . . ?
C23 C22 C26 124.8(7) . . ?
C26 C22 Tm1 112.1(4) . . ?
Tm1 C23 H23 114.3 . . ?
C22 C23 Tm1 74.0(3) . . ?
C22 C23 H23 125.2 . . ?
C22 C23 C24 109.7(6) . . ?
C24 C23 Tm1 78.6(3) . . ?
C24 C23 H23 125.2 . . ?
C23 C24 Tm1 70.3(3) . . ?
C23 C24 C30 119.2(7) . . ?
C25 C24 Tm1 74.2(3) . . ?
C25 C24 C23 106.5(6) . . ?
C25 C24 C30 133.8(6) . . ?
C30 C24 Tm1 126.4(4) . . ?
C21 C25 Tm1 70.3(4) . . ?
C21 C25 C34 117.6(6) . . ?
C24 C25 Tm1 75.2(3) . . ?
C24 C25 C21 106.7(6) . . ?
C24 C25 C34 133.2(6) . . ?
C34 C25 Tm1 132.6(4) . . ?
C27 C26 C22 111.1(6) . . ?
C27 C26 C28 108.9(6) . . ?
C28 C26 C22 110.1(6) . . ?
C29 C26 C22 106.5(6) . . ?
C29 C26 C27 109.9(6) . . ?
C29 C26 C28 110.4(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C24 109.7(6) . . ?
C32 C30 C24 110.2(6) . . ?
C32 C30 C31 105.6(6) . . ?
C33 C30 C24 114.2(6) . . ?
C33 C30 C31 111.0(6) . . ?
C33 C30 C32 105.8(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C25 111.5(6) . . ?
C35 C34 C36 106.3(6) . . ?
C36 C34 C25 107.1(5) . . ?
C37 C34 C25 115.9(6) . . ?
C37 C34 C35 106.2(6) . . ?
C37 C34 C36 109.4(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Tm2 C38 H38 112.6 . . ?
C39 C38 Tm2 79.7(3) . . ?
C39 C38 H38 125.0 . . ?
C42 C38 Tm2 74.8(3) . . ?
C42 C38 H38 125.0 . . ?
C42 C38 C39 110.0(7) . . ?
C38 C39 Tm2 69.7(3) . . ?
C38 C39 C40 107.5(6) . . ?
C38 C39 C43 120.3(6) . . ?
C40 C39 Tm2 75.0(3) . . ?
C40 C39 C43 130.9(6) . . ?
C43 C39 Tm2 130.1(4) . . ?
C39 C40 Tm2 74.6(4) . . ?
C39 C40 C47 134.7(6) . . ?
C41 C40 Tm2 69.8(3) . . ?
C41 C40 C39 104.9(5) . . ?
C41 C40 C47 115.6(6) . . ?
C47 C40 Tm2 137.0(4) . . ?
Tm2 C41 H41 113.5 . . ?
C40 C41 Tm2 79.3(4) . . ?
C40 C41 H41 124.2 . . ?
C42 C41 Tm2 74.8(4) . . ?
C42 C41 C40 111.6(6) . . ?
C42 C41 H41 124.2 . . ?
C38 C42 Tm2 74.0(3) . . ?
C38 C42 C51 125.2(6) . . ?
C41 C42 Tm2 74.6(4) . . ?
C41 C42 C38 105.9(6) . . ?
C41 C42 C51 128.0(6) . . ?
C51 C42 Tm2 124.9(4) . . ?
C39 C43 C44 109.9(6) . . ?
C45 C43 C39 115.0(6) . . ?
C45 C43 C44 106.2(6) . . ?
C45 C43 C46 110.8(6) . . ?
C46 C43 C39 108.9(6) . . ?
C46 C43 C44 105.6(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 C48 118.1(6) . . ?
C40 C47 C49 106.8(5) . . ?
C40 C47 C50 111.8(5) . . ?
C48 C47 C49 106.2(6) . . ?
C50 C47 C48 105.8(6) . . ?
C50 C47 C49 107.6(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C42 108.4(5) . . ?
C52 C51 C54 107.9(6) . . ?
C53 C51 C42 111.9(5) . . ?
C53 C51 C52 109.7(7) . . ?
C53 C51 C54 109.4(6) . . ?
C54 C51 C42 109.5(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Tm2 C55 H55 114.5 . . ?
C56 C55 Tm2 73.8(4) . . ?
C56 C55 H55 124.6 . . ?
C56 C55 C59 110.9(6) . . ?
C59 C55 Tm2 78.9(4) . . ?
C59 C55 H55 124.6 . . ?
C55 C56 Tm2 75.1(4) . . ?
C55 C56 C57 105.4(6) . . ?
C55 C56 C68 127.7(6) . . ?
C57 C56 Tm2 73.9(4) . . ?
C57 C56 C68 126.5(6) . . ?
C68 C56 Tm2 120.8(4) . . ?
Tm2 C57 H57 112.6 . . ?
C56 C57 Tm2 74.8(4) . . ?
C56 C57 H57 124.6 . . ?
C56 C57 C58 110.7(6) . . ?
C58 C57 Tm2 79.9(4) . . ?
C58 C57 H57 124.6 . . ?
C57 C58 Tm2 69.4(4) . . ?
C57 C58 C59 106.2(6) . . ?
C57 C58 C64 118.3(6) . . ?
C59 C58 Tm2 74.7(4) . . ?
C59 C58 C64 132.8(7) . . ?
C64 C58 Tm2 134.3(4) . . ?
C55 C59 Tm2 70.7(4) . . ?
C55 C59 C58 106.7(6) . . ?
C55 C59 C60 119.2(6) . . ?
C58 C59 Tm2 74.9(4) . . ?
C58 C59 C60 133.4(6) . . ?
C60 C59 Tm2 126.3(4) . . ?
C59 C60 C63 110.8(6) . . ?
C61 C60 C59 110.2(6) . . ?
C61 C60 C62 106.0(6) . . ?
C61 C60 C63 106.2(6) . . ?
C62 C60 C59 115.2(6) . . ?
C62 C60 C63 107.9(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C58 C64 C66 107.0(6) . . ?
C65 C64 C58 116.1(6) . . ?
C65 C64 C66 109.3(6) . . ?
C65 C64 C67 105.9(6) . . ?
C67 C64 C58 111.8(6) . . ?
C67 C64 C66 106.3(6) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C56 C68 C69 111.3(5) . . ?
C56 C68 C70 110.9(5) . . ?
C56 C68 C71 108.2(5) . . ?
C69 C68 C70 109.7(6) . . ?
C69 C68 C71 108.2(6) . . ?
C70 C68 C71 108.5(5) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

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 C4 C5 C6 -68.3(5) . . . . ?
Tm1 C4 C8 C7 64.0(4) . . . . ?
Tm1 C4 C8 C13 -130.9(7) . . . . ?
Tm1 C4 C9 C10 -42.4(8) . . . . ?
Tm1 C4 C9 C11 78.9(8) . . . . ?
Tm1 C4 C9 C12 -159.4(5) . . . . ?
Tm1 C5 C6 C7 -67.3(4) . . . . ?
Tm1 C5 C6 C17 125.1(7) . . . . ?
Tm1 C6 C7 C8 -70.9(4) . . . . ?
Tm1 C6 C17 C18 -26.7(8) . . . . ?
Tm1 C6 C17 C19 96.3(7) . . . . ?
Tm1 C6 C17 C20 -145.8(5) . . . . ?
Tm1 C7 C8 C4 -66.5(4) . . . . ?
Tm1 C7 C8 C13 126.0(5) . . . . ?
Tm1 C8 C13 C14 -45.6(8) . . . . ?
Tm1 C8 C13 C15 -169.1(4) . . . . ?
Tm1 C8 C13 C16 74.3(7) . . . . ?
Tm1 C21 C22 C23 -68.1(4) . . . . ?
Tm1 C21 C22 C26 106.2(6) . . . . ?
Tm1 C21 C25 C24 67.0(4) . . . . ?
Tm1 C21 C25 C34 -128.6(5) . . . . ?
Tm1 C22 C23 C24 -71.2(4) . . . . ?
Tm1 C22 C26 C27 -123.4(6) . . . . ?
Tm1 C22 C26 C28 115.9(5) . . . . ?
Tm1 C22 C26 C29 -3.8(7) . . . . ?
Tm1 C23 C24 C25 -65.9(4) . . . . ?
Tm1 C23 C24 C30 121.4(5) . . . . ?
Tm1 C24 C25 C21 -63.7(4) . . . . ?
Tm1 C24 C25 C34 135.4(7) . . . . ?
Tm1 C24 C30 C31 -162.7(5) . . . . ?
Tm1 C24 C30 C32 81.4(7) . . . . ?
Tm1 C24 C30 C33 -37.4(9) . . . . ?
Tm1 C25 C34 C35 -50.5(8) . . . . ?
Tm1 C25 C34 C36 -166.4(5) . . . . ?
Tm1 C25 C34 C37 71.2(8) . . . . ?
Tm2 O2 C3 O3 175.4(5) . . . . ?
Tm2 O2 C3 C2 -5.5(6) . . . . ?
Tm2 C2 C3 O2 5.1(5) . . . . ?
Tm2 C2 C3 O3 -175.9(5) . . . . ?
Tm2 C38 C39 C40 -66.1(4) . . . . ?
Tm2 C38 C39 C43 125.4(6) . . . . ?
Tm2 C38 C42 C41 68.3(4) . . . . ?
Tm2 C38 C42 C51 -121.7(6) . . . . ?
Tm2 C39 C40 C41 -63.7(4) . . . . ?
Tm2 C39 C40 C47 142.8(8) . . . . ?
Tm2 C39 C43 C44 71.5(7) . . . . ?
Tm2 C39 C43 C45 -48.3(8) . . . . ?
Tm2 C39 C43 C46 -173.2(5) . . . . ?
Tm2 C40 C41 C42 -68.8(4) . . . . ?
Tm2 C40 C47 C48 85.9(8) . . . . ?
Tm2 C40 C47 C49 -154.7(5) . . . . ?
Tm2 C40 C47 C50 -37.2(9) . . . . ?
Tm2 C41 C42 C38 -67.9(4) . . . . ?
Tm2 C41 C42 C51 122.5(6) . . . . ?
Tm2 C42 C51 C52 -137.5(5) . . . . ?
Tm2 C42 C51 C53 -16.4(8) . . . . ?
Tm2 C42 C51 C54 105.0(6) . . . . ?
Tm2 C55 C56 C57 68.3(4) . . . . ?
Tm2 C55 C56 C68 -117.7(7) . . . . ?
Tm2 C55 C59 C58 -66.8(5) . . . . ?
Tm2 C55 C59 C60 121.5(6) . . . . ?
Tm2 C56 C57 C58 72.8(5) . . . . ?
Tm2 C56 C68 C69 22.8(7) . . . . ?
Tm2 C56 C68 C70 -99.7(6) . . . . ?
Tm2 C56 C68 C71 141.5(5) . . . . ?
Tm2 C57 C58 C59 66.2(5) . . . . ?
Tm2 C57 C58 C64 -130.1(5) . . . . ?
Tm2 C58 C59 C55 64.0(4) . . . . ?
Tm2 C58 C59 C60 -126.0(7) . . . . ?
Tm2 C58 C64 C65 68.7(9) . . . . ?
Tm2 C58 C64 C66 -168.9(5) . . . . ?
Tm2 C58 C64 C67 -53.0(9) . . . . ?
Tm2 C59 C60 C61 80.8(7) . . . . ?
Tm2 C59 C60 C62 -39.0(8) . . . . ?
Tm2 C59 C60 C63 -162.0(5) . . . . ?
C1 C2 C3 Tm2 173.8(9) . . . . ?
C1 C2 C3 O2 178.9(7) . . . . ?
C1 C2 C3 O3 -2.1(12) . . . . ?
C4 C5 C6 Tm1 70.0(5) . . . . ?
C4 C5 C6 C7 2.7(7) . . . . ?
C4 C5 C6 C17 -164.9(6) . . . . ?
C4 C8 C13 C14 62.3(10) . . . . ?
C4 C8 C13 C15 -61.2(9) . . . . ?
C4 C8 C13 C16 -177.9(7) . . . . ?
C5 C4 C8 Tm1 -64.9(4) . . . . ?
C5 C4 C8 C7 -0.9(7) . . . . ?
C5 C4 C8 C13 164.2(6) . . . . ?
C5 C4 C9 C10 47.2(8) . . . . ?
C5 C4 C9 C11 168.5(6) . . . . ?
C5 C4 C9 C12 -69.8(7) . . . . ?
C5 C6 C7 Tm1 67.7(4) . . . . ?
C5 C6 C7 C8 -3.3(7) . . . . ?
C5 C6 C17 C18 -126.3(7) . . . . ?
C5 C6 C17 C19 -3.2(10) . . . . ?
C5 C6 C17 C20 114.7(8) . . . . ?
C6 C7 C8 Tm1 69.1(4) . . . . ?
C6 C7 C8 C4 2.6(7) . . . . ?
C6 C7 C8 C13 -165.0(5) . . . . ?
C7 C6 C17 C18 68.2(8) . . . . ?
C7 C6 C17 C19 -168.7(6) . . . . ?
C7 C6 C17 C20 -50.8(9) . . . . ?
C7 C8 C13 C14 -134.2(6) . . . . ?
C7 C8 C13 C15 102.3(7) . . . . ?
C7 C8 C13 C16 -14.3(8) . . . . ?
C8 C4 C5 Tm1 67.1(4) . . . . ?
C8 C4 C5 C6 -1.1(7) . . . . ?
C8 C4 C9 C10 -157.0(7) . . . . ?
C8 C4 C9 C11 -35.8(10) . . . . ?
C8 C4 C9 C12 85.9(9) . . . . ?
C9 C4 C5 Tm1 -130.8(5) . . . . ?
C9 C4 C5 C6 161.0(5) . . . . ?
C9 C4 C8 Tm1 137.5(7) . . . . ?
C9 C4 C8 C7 -158.6(7) . . . . ?
C9 C4 C8 C13 6.5(12) . . . . ?
C17 C6 C7 Tm1 -124.0(6) . . . . ?
C17 C6 C7 C8 165.0(6) . . . . ?
C21 C22 C23 Tm1 67.9(4) . . . . ?
C21 C22 C23 C24 -3.4(7) . . . . ?
C21 C22 C26 C27 149.6(7) . . . . ?
C21 C22 C26 C28 28.9(9) . . . . ?
C21 C22 C26 C29 -90.8(8) . . . . ?
C21 C25 C34 C35 37.4(8) . . . . ?
C21 C25 C34 C36 -78.4(7) . . . . ?
C21 C25 C34 C37 159.1(6) . . . . ?
C22 C21 C25 Tm1 -68.6(5) . . . . ?
C22 C21 C25 C24 -1.6(7) . . . . ?
C22 C21 C25 C34 162.8(6) . . . . ?
C22 C23 C24 Tm1 68.3(4) . . . . ?
C22 C23 C24 C25 2.4(7) . . . . ?
C22 C23 C24 C30 -170.3(5) . . . . ?
C23 C22 C26 C27 -37.1(9) . . . . ?
C23 C22 C26 C28 -157.8(6) . . . . ?
C23 C22 C26 C29 82.5(8) . . . . ?
C23 C24 C25 Tm1 63.3(4) . . . . ?
C23 C24 C25 C21 -0.5(7) . . . . ?
C23 C24 C25 C34 -161.4(7) . . . . ?
C23 C24 C30 C31 111.3(7) . . . . ?
C23 C24 C30 C32 -4.6(8) . . . . ?
C23 C24 C30 C33 -123.4(7) . . . . ?
C24 C25 C34 C35 -163.3(7) . . . . ?
C24 C25 C34 C36 80.8(9) . . . . ?
C24 C25 C34 C37 -41.6(10) . . . . ?
C25 C21 C22 Tm1 71.1(5) . . . . ?
C25 C21 C22 C23 3.0(7) . . . . ?
C25 C21 C22 C26 177.3(6) . . . . ?
C25 C24 C30 C31 -59.0(9) . . . . ?
C25 C24 C30 C32 -174.8(6) . . . . ?
C25 C24 C30 C33 66.3(9) . . . . ?
C26 C22 C23 Tm1 -106.5(6) . . . . ?
C26 C22 C23 C24 -177.8(5) . . . . ?
C30 C24 C25 Tm1 -125.6(7) . . . . ?
C30 C24 C25 C21 170.7(6) . . . . ?
C30 C24 C25 C34 9.8(12) . . . . ?
C38 C39 C40 Tm2 62.6(4) . . . . ?
C38 C39 C40 C41 -1.1(7) . . . . ?
C38 C39 C40 C47 -154.6(7) . . . . ?
C38 C39 C43 C44 -16.6(9) . . . . ?
C38 C39 C43 C45 -136.4(7) . . . . ?
C38 C39 C43 C46 98.6(7) . . . . ?
C38 C42 C51 C52 -42.9(9) . . . . ?
C38 C42 C51 C53 78.2(8) . . . . ?
C38 C42 C51 C54 -160.4(6) . . . . ?
C39 C38 C42 Tm2 -72.8(4) . . . . ?
C39 C38 C42 C41 -4.5(7) . . . . ?
C39 C38 C42 C51 165.5(6) . . . . ?
C39 C40 C41 Tm2 67.1(4) . . . . ?
C39 C40 C41 C42 -1.7(7) . . . . ?
C39 C40 C47 C48 -35.3(11) . . . . ?
C39 C40 C47 C49 84.2(9) . . . . ?
C39 C40 C47 C50 -158.4(7) . . . . ?
C40 C39 C43 C44 177.9(7) . . . . ?
C40 C39 C43 C45 58.2(10) . . . . ?
C40 C39 C43 C46 -66.8(9) . . . . ?
C40 C41 C42 Tm2 71.7(4) . . . . ?
C40 C41 C42 C38 3.8(7) . . . . ?
C40 C41 C42 C51 -165.8(6) . . . . ?
C41 C40 C47 C48 173.3(6) . . . . ?
C41 C40 C47 C49 -67.3(7) . . . . ?
C41 C40 C47 C50 50.2(8) . . . . ?
C41 C42 C51 C52 124.8(7) . . . . ?
C41 C42 C51 C53 -114.1(8) . . . . ?
C41 C42 C51 C54 7.4(9) . . . . ?
C42 C38 C39 Tm2 69.6(4) . . . . ?
C42 C38 C39 C40 3.5(7) . . . . ?
C42 C38 C39 C43 -165.0(5) . . . . ?
C43 C39 C40 Tm2 -130.6(7) . . . . ?
C43 C39 C40 C41 165.7(6) . . . . ?
C43 C39 C40 C47 12.2(12) . . . . ?
C47 C40 C41 Tm2 -133.5(5) . . . . ?
C47 C40 C41 C42 157.7(5) . . . . ?
C55 C56 C57 Tm2 -69.1(5) . . . . ?
C55 C56 C57 C58 3.6(7) . . . . ?
C55 C56 C68 C69 117.6(8) . . . . ?
C55 C56 C68 C70 -4.9(9) . . . . ?
C55 C56 C68 C71 -123.7(7) . . . . ?
C55 C59 C60 C61 -5.8(9) . . . . ?
C55 C59 C60 C62 -125.6(7) . . . . ?
C55 C59 C60 C63 111.4(7) . . . . ?
C56 C55 C59 Tm2 67.7(5) . . . . ?
C56 C55 C59 C58 0.9(8) . . . . ?
C56 C55 C59 C60 -170.8(6) . . . . ?
C56 C57 C58 Tm2 -69.4(4) . . . . ?
C56 C57 C58 C59 -3.1(7) . . . . ?
C56 C57 C58 C64 160.5(6) . . . . ?
C57 C56 C68 C69 -69.6(8) . . . . ?
C57 C56 C68 C70 168.0(6) . . . . ?
C57 C56 C68 C71 49.1(9) . . . . ?
C57 C58 C59 Tm2 -62.6(4) . . . . ?
C57 C58 C59 C55 1.3(7) . . . . ?
C57 C58 C59 C60 171.3(7) . . . . ?
C57 C58 C64 C65 156.8(6) . . . . ?
C57 C58 C64 C66 -80.8(8) . . . . ?
C57 C58 C64 C67 35.2(8) . . . . ?
C58 C59 C60 C61 -174.8(7) . . . . ?
C58 C59 C60 C62 65.4(10) . . . . ?
C58 C59 C60 C63 -57.5(10) . . . . ?
C59 C55 C56 Tm2 -71.0(5) . . . . ?
C59 C55 C56 C57 -2.8(8) . . . . ?
C59 C55 C56 C68 171.2(6) . . . . ?
C59 C58 C64 C65 -44.8(10) . . . . ?
C59 C58 C64 C66 77.6(9) . . . . ?
C59 C58 C64 C67 -166.5(7) . . . . ?
C64 C58 C59 Tm2 137.1(7) . . . . ?
C64 C58 C59 C55 -158.9(7) . . . . ?
C64 C58 C59 C60 11.1(13) . . . . ?
C68 C56 C57 Tm2 116.8(6) . . . . ?
C68 C56 C57 C58 -170.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2118420'
loop_
_audit_author_name
_audit_author_address
'Thomas Simler'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H116 O3 Tm2, C5 H12'
_chemical_formula_sum            'C74 H128 O3 Tm2'
_chemical_formula_weight         1403.62
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   18.6229(11)
_cell_length_b                   10.3489(5)
_cell_length_c                   19.6817(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.234(3)
_cell_angle_gamma                90
_cell_volume                     3535.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9157
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      22.101
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0931 before and 0.0745 after correction.
The Ratio of minimum to maximum transmission is 0.8922.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1468
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            211360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.440
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6985
_reflns_number_total             8890
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.031
_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)+(0.0147P)²+4.5916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0559
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C40 \\sim C36-C37
 with sigma of 0.01
 C37-C38 \\sim C38-C39
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) C1(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C20(H20), C23(H23)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68966(2) 0.38072(2) 0.37251(2) 0.01948(4) Uani 1 1 d . . . . .
O1 O 0.7420(2) 0.2763(3) 0.29627(19) 0.0196(7) Uani 0.5 1 d . . P . .
O2 O 0.7192(2) 0.4844(3) 0.28124(19) 0.0202(8) Uani 0.5 1 d . . P . .
O3 O 0.7693(4) 0.3797(7) 0.2094(3) 0.0299(14) Uani 0.5 1 d . . P . .
C1 C 0.7430(7) 0.3807(8) 0.2615(7) 0.021(3) Uani 0.5 1 d . . P . .
C2 C 0.54949(14) 0.3823(2) 0.37512(14) 0.0221(5) Uani 1 1 d . . . . .
H2 H 0.545656 0.416925 0.418392 0.027 Uiso 1 1 calc R U . . .
C3 C 0.56122(15) 0.2487(2) 0.36419(14) 0.0206(5) Uani 1 1 d . . . . .
C4 C 0.56514(15) 0.2398(2) 0.29194(14) 0.0213(5) Uani 1 1 d . . . . .
C5 C 0.55673(14) 0.3684(2) 0.26422(14) 0.0217(5) Uani 1 1 d . . . . .
H5 H 0.559121 0.392051 0.218453 0.026 Uiso 1 1 calc R U . . .
C6 C 0.54439(15) 0.4557(2) 0.31382(15) 0.0228(6) Uani 1 1 d . . . . .
C7 C 0.54347(15) 0.1502(2) 0.41422(15) 0.0235(6) Uani 1 1 d . . . . .
C8 C 0.45543(16) 0.1327(3) 0.38559(17) 0.0334(7) Uani 1 1 d . . . . .
H8A H 0.430652 0.217140 0.382719 0.050 Uiso 1 1 calc R U . . .
H8B H 0.441297 0.076481 0.418820 0.050 Uiso 1 1 calc R U . . .
H8C H 0.438283 0.093435 0.337010 0.050 Uiso 1 1 calc R U . . .
C9 C 0.56743(19) 0.2025(3) 0.49254(15) 0.0324(7) Uani 1 1 d . . . . .
H9A H 0.622446 0.223706 0.510904 0.049 Uiso 1 1 calc R U . . .
H9B H 0.557537 0.136667 0.523868 0.049 Uiso 1 1 calc R U . . .
H9C H 0.537556 0.280365 0.492693 0.049 Uiso 1 1 calc R U . . .
C10 C 0.58080(17) 0.0168(3) 0.42026(16) 0.0280(6) Uani 1 1 d . . . . .
H10A H 0.562997 -0.024565 0.372199 0.042 Uiso 1 1 calc R U . . .
H10B H 0.566334 -0.036770 0.454346 0.042 Uiso 1 1 calc R U . . .
H10C H 0.636947 0.026213 0.438096 0.042 Uiso 1 1 calc R U . . .
C11 C 0.56511(15) 0.1251(3) 0.24191(14) 0.0226(5) Uani 1 1 d . . . . .
C12 C 0.49099(17) 0.0454(3) 0.22497(17) 0.0331(7) Uani 1 1 d . . . . .
H12A H 0.492119 0.000492 0.269175 0.050 Uiso 1 1 calc R U . . .
H12B H 0.487368 -0.018062 0.186933 0.050 Uiso 1 1 calc R U . . .
H12C H 0.446240 0.103086 0.208021 0.050 Uiso 1 1 calc R U . . .
C13 C 0.63600(17) 0.0365(3) 0.27067(15) 0.0288(6) Uani 1 1 d . . . . .
H13A H 0.682387 0.085876 0.275106 0.043 Uiso 1 1 calc R U . . .
H13B H 0.630145 -0.035417 0.236685 0.043 Uiso 1 1 calc R U . . .
H13C H 0.640657 0.002527 0.318565 0.043 Uiso 1 1 calc R U . . .
C14 C 0.56411(18) 0.1744(3) 0.16786(15) 0.0319(7) Uani 1 1 d . . . . .
H14A H 0.517815 0.226725 0.144563 0.048 Uiso 1 1 calc R U . . .
H14B H 0.563865 0.100632 0.136552 0.048 Uiso 1 1 calc R U . . .
H14C H 0.610002 0.227227 0.175268 0.048 Uiso 1 1 calc R U . . .
C15 C 0.52155(16) 0.5968(3) 0.29795(16) 0.0274(6) Uani 1 1 d . . . . .
C16 C 0.5896(2) 0.6759(3) 0.29602(19) 0.0399(8) Uani 1 1 d . . . . .
H16A H 0.631026 0.673360 0.344025 0.060 Uiso 1 1 calc R U . . .
H16B H 0.573374 0.765637 0.283380 0.060 Uiso 1 1 calc R U . . .
H16C H 0.608263 0.639842 0.259427 0.060 Uiso 1 1 calc R U . . .
C17 C 0.49364(19) 0.6529(3) 0.35595(19) 0.0375(7) Uani 1 1 d . . . . .
H17A H 0.452309 0.598626 0.360085 0.056 Uiso 1 1 calc R U . . .
H17B H 0.474162 0.740724 0.341935 0.056 Uiso 1 1 calc R U . . .
H17C H 0.536566 0.655456 0.402970 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4569(2) 0.6065(3) 0.22389(19) 0.0487(9) Uani 1 1 d . . . . .
H18A H 0.473856 0.568316 0.186633 0.073 Uiso 1 1 calc R U . . .
H18B H 0.443669 0.697500 0.212185 0.073 Uiso 1 1 calc R U . . .
H18C H 0.411620 0.559830 0.225127 0.073 Uiso 1 1 calc R U . . .
C19 C 0.80597(15) 0.3075(2) 0.48986(14) 0.0218(5) Uani 1 1 d . . . . .
C20 C 0.75710(15) 0.3808(3) 0.51520(13) 0.0229(5) Uani 1 1 d . . . . .
H20 H 0.726754 0.346293 0.540633 0.027 Uiso 1 1 calc R U . . .
C21 C 0.75939(15) 0.5150(2) 0.49736(14) 0.0220(6) Uani 1 1 d . . . . .
C22 C 0.81079(15) 0.5229(2) 0.45724(14) 0.0198(5) Uani 1 1 d . . . . .
C23 C 0.83638(15) 0.3946(2) 0.45258(14) 0.0221(5) Uani 1 1 d . . . . .
H23 H 0.869557 0.371105 0.427607 0.026 Uiso 1 1 calc R U . . .
C24 C 0.82838(16) 0.1661(3) 0.50422(15) 0.0238(6) Uani 1 1 d . . . . .
C25 C 0.91583(17) 0.1543(3) 0.52988(18) 0.0361(7) Uani 1 1 d . . . . .
H25A H 0.933426 0.185767 0.491578 0.054 Uiso 1 1 calc R U . . .
H25B H 0.930758 0.063589 0.540450 0.054 Uiso 1 1 calc R U . . .
H25C H 0.939492 0.206076 0.574085 0.054 Uiso 1 1 calc R U . . .
C26 C 0.80140(18) 0.1105(3) 0.56285(16) 0.0333(7) Uani 1 1 d . . . . .
H26A H 0.824491 0.159894 0.608052 0.050 Uiso 1 1 calc R U . . .
H26B H 0.817274 0.019866 0.571671 0.050 Uiso 1 1 calc R U . . .
H26C H 0.745141 0.116162 0.546436 0.050 Uiso 1 1 calc R U . . .
C27 C 0.79258(19) 0.0880(3) 0.43396(16) 0.0361(7) Uani 1 1 d . . . . .
H27A H 0.736316 0.094446 0.417020 0.054 Uiso 1 1 calc R U . . .
H27B H 0.807961 -0.002814 0.443382 0.054 Uiso 1 1 calc R U . . .
H27C H 0.810529 0.122226 0.396475 0.054 Uiso 1 1 calc R U . . .
C28 C 0.73054(16) 0.6142(3) 0.54020(14) 0.0276(6) Uani 1 1 d . . . . .
C29 C 0.65875(19) 0.5623(3) 0.55285(18) 0.0370(7) Uani 1 1 d . . . . .
H29A H 0.618063 0.543974 0.505759 0.055 Uiso 1 1 calc R U . . .
H29B H 0.640461 0.627213 0.579051 0.055 Uiso 1 1 calc R U . . .
H29C H 0.672108 0.482797 0.581765 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7944(2) 0.6300(3) 0.61525(16) 0.0440(8) Uani 1 1 d . . . . .
H30A H 0.804791 0.546378 0.640324 0.066 Uiso 1 1 calc R U . . .
H30B H 0.777955 0.692213 0.644211 0.066 Uiso 1 1 calc R U . . .
H30C H 0.841371 0.661477 0.609181 0.066 Uiso 1 1 calc R U . . .
C31 C 0.70820(18) 0.7471(3) 0.50554(17) 0.0325(7) Uani 1 1 d . . . . .
H31A H 0.753367 0.788351 0.500488 0.049 Uiso 1 1 calc R U . . .
H31B H 0.689201 0.800645 0.536524 0.049 Uiso 1 1 calc R U . . .
H31C H 0.667670 0.737709 0.457343 0.049 Uiso 1 1 calc R U . . .
C32 C 0.84767(15) 0.6376(2) 0.43144(15) 0.0242(6) Uani 1 1 d . . . . .
C33 C 0.79063(17) 0.7252(3) 0.37489(17) 0.0338(7) Uani 1 1 d . . . . .
H33A H 0.762669 0.674859 0.331092 0.051 Uiso 1 1 calc R U . . .
H33B H 0.818650 0.795622 0.362179 0.051 Uiso 1 1 calc R U . . .
H33C H 0.753985 0.761318 0.395094 0.051 Uiso 1 1 calc R U . . .
C34 C 0.89738(18) 0.7171(3) 0.49805(17) 0.0355(7) Uani 1 1 d . . . . .
H34A H 0.864078 0.758829 0.520315 0.053 Uiso 1 1 calc R U . . .
H34B H 0.925853 0.783186 0.482502 0.053 Uiso 1 1 calc R U . . .
H34C H 0.933848 0.659746 0.533707 0.053 Uiso 1 1 calc R U . . .
C35 C 0.90362(17) 0.5876(3) 0.39606(17) 0.0309(7) Uani 1 1 d . . . . .
H35A H 0.944227 0.536268 0.431613 0.046 Uiso 1 1 calc R U . . .
H35B H 0.926817 0.661040 0.380134 0.046 Uiso 1 1 calc R U . . .
H35C H 0.875491 0.533642 0.353888 0.046 Uiso 1 1 calc R U . . .
C36 C 0.7584(8) 0.3433(11) 0.7718(5) 0.083(3) Uani 0.5 1 d D U P A -1
H36A H 0.768281 0.425677 0.752262 0.125 Uiso 0.5 1 calc R U P A -1
H36B H 0.805306 0.314350 0.810977 0.125 Uiso 0.5 1 calc R U P A -1
H36C H 0.717056 0.354571 0.791032 0.125 Uiso 0.5 1 calc R U P A -1
C37 C 0.7360(8) 0.2499(13) 0.7157(6) 0.115(3) Uani 0.5 1 d D U P A -1
H37A H 0.691166 0.286523 0.675888 0.138 Uiso 0.5 1 calc R U P A -1
H37B H 0.778450 0.244552 0.696783 0.138 Uiso 0.5 1 calc R U P A -1
C38 C 0.7166(7) 0.1241(12) 0.7254(7) 0.116(3) Uani 0.5 1 d D U P A -1
H38A H 0.706941 0.087529 0.676342 0.139 Uiso 0.5 1 calc R U P A -1
H38B H 0.664662 0.136433 0.727205 0.139 Uiso 0.5 1 calc R U P A -1
C39 C 0.7412(11) 0.0141(13) 0.7689(9) 0.129(4) Uani 0.5 1 d D U P A -1
H39A H 0.701302 -0.007561 0.789301 0.155 Uiso 0.5 1 calc R U P A -1
H39B H 0.788538 0.037222 0.810455 0.155 Uiso 0.5 1 calc R U P A -1
C40 C 0.7571(8) -0.0998(10) 0.7362(9) 0.100(4) Uani 0.5 1 d D U P A -1
H40A H 0.725313 -0.100610 0.684159 0.151 Uiso 0.5 1 calc R U P A -1
H40B H 0.745235 -0.176097 0.759741 0.151 Uiso 0.5 1 calc R U P A -1
H40C H 0.811684 -0.101201 0.742191 0.151 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.330(3) . ?
Tm1 O2 2.322(3) . ?
Tm1 O3 2.018(4) 2_655 ?
Tm1 C1 2.709(7) . ?
Tm1 C2 2.629(2) . ?
Tm1 C3 2.707(3) . ?
Tm1 C4 2.712(3) . ?
Tm1 C5 2.620(2) . ?
Tm1 C6 2.644(3) . ?
Tm1 C19 2.641(3) . ?
Tm1 C20 2.629(2) . ?
Tm1 C21 2.710(3) . ?
Tm1 C22 2.704(3) . ?
Tm1 C23 2.617(3) . ?
O1 O3 1.089(7) 2_655 ?
O1 C1 1.283(10) . ?
O2 O3 1.107(7) 2_655 ?
O2 C1 1.275(9) . ?
O3 C1 1.286(10) . ?
C1 C1 0.597(13) 2_655 ?
C2 H2 0.9500 . ?
C2 C3 1.428(4) . ?
C2 C6 1.399(4) . ?
C3 C4 1.453(4) . ?
C3 C7 1.534(3) . ?
C4 C5 1.426(3) . ?
C4 C11 1.542(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(4) . ?
C6 C15 1.521(4) . ?
C7 C8 1.539(4) . ?
C7 C9 1.539(4) . ?
C7 C10 1.531(4) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.537(4) . ?
C11 C13 1.537(4) . ?
C11 C14 1.538(4) . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(4) . ?
C15 C17 1.530(4) . ?
C15 C18 1.521(4) . ?
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 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.408(4) . ?
C19 C23 1.404(4) . ?
C19 C24 1.520(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.437(4) . ?
C21 C22 1.447(4) . ?
C21 C28 1.543(4) . ?
C22 C23 1.425(3) . ?
C22 C32 1.546(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.525(4) . ?
C24 C26 1.528(4) . ?
C24 C27 1.530(4) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.542(4) . ?
C28 C30 1.533(4) . ?
C28 C31 1.525(4) . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.527(4) . ?
C32 C34 1.540(4) . ?
C32 C35 1.538(4) . ?
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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.412(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.383(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.399(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.425(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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 C1 28.2(2) . . ?
O1 Tm1 C2 131.72(10) . . ?
O1 Tm1 C3 107.08(10) . . ?
O1 Tm1 C4 80.95(10) . . ?
O1 Tm1 C5 86.91(11) . . ?
O1 Tm1 C6 117.09(11) . . ?
O1 Tm1 C19 91.61(10) . . ?
O1 Tm1 C20 122.59(10) . . ?
O1 Tm1 C21 130.30(11) . . ?
O1 Tm1 C22 101.50(10) . . ?
O1 Tm1 C23 79.87(11) . . ?
O2 Tm1 O1 56.27(12) . . ?
O2 Tm1 C1 28.0(2) . . ?
O2 Tm1 C2 121.79(10) . . ?
O2 Tm1 C3 129.61(10) . . ?
O2 Tm1 C4 100.82(10) . . ?
O2 Tm1 C5 79.15(10) . . ?
O2 Tm1 C6 91.02(11) . . ?
O2 Tm1 C19 117.39(11) . . ?
O2 Tm1 C20 132.13(11) . . ?
O2 Tm1 C21 107.14(10) . . ?
O2 Tm1 C22 81.22(10) . . ?
O2 Tm1 C23 87.28(11) . . ?
O3 Tm1 O1 27.83(19) 2_655 . ?
O3 Tm1 O2 28.4(2) 2_655 . ?
O3 Tm1 C1 0.7(3) 2_655 . ?
O3 Tm1 C2 132.9(2) 2_655 . ?
O3 Tm1 C3 122.1(2) 2_655 . ?
O3 Tm1 C4 91.2(2) 2_655 . ?
O3 Tm1 C5 82.5(2) 2_655 . ?
O3 Tm1 C6 106.0(2) 2_655 . ?
O3 Tm1 C19 105.6(2) 2_655 . ?
O3 Tm1 C20 132.9(2) 2_655 . ?
O3 Tm1 C21 122.1(2) 2_655 . ?
O3 Tm1 C22 91.3(2) 2_655 . ?
O3 Tm1 C23 82.3(2) 2_655 . ?
C1 Tm1 C4 90.8(3) . . ?
C1 Tm1 C21 122.4(3) . . ?
C2 Tm1 C1 132.3(3) . . ?
C2 Tm1 C3 31.01(8) . . ?
C2 Tm1 C4 50.97(8) . . ?
C2 Tm1 C6 30.77(8) . . ?
C2 Tm1 C19 119.36(8) . . ?
C2 Tm1 C21 97.59(8) . . ?
C2 Tm1 C22 126.64(8) . . ?
C3 Tm1 C1 121.7(3) . . ?
C3 Tm1 C4 31.10(8) . . ?
C3 Tm1 C21 115.87(8) . . ?
C5 Tm1 C1 81.9(3) . . ?
C5 Tm1 C2 50.51(8) . . ?
C5 Tm1 C3 51.14(8) . . ?
C5 Tm1 C4 30.95(8) . . ?
C5 Tm1 C6 31.04(8) . . ?
C5 Tm1 C19 158.64(8) . . ?
C5 Tm1 C20 144.51(8) . . ?
C5 Tm1 C21 139.81(8) . . ?
C5 Tm1 C22 149.27(8) . . ?
C6 Tm1 C1 105.3(3) . . ?
C6 Tm1 C3 51.68(8) . . ?
C6 Tm1 C4 51.65(8) . . ?
C6 Tm1 C21 108.92(8) . . ?
C6 Tm1 C22 127.07(8) . . ?
C19 Tm1 C1 106.3(3) . . ?
C19 Tm1 C3 109.56(8) . . ?
C19 Tm1 C4 127.86(8) . . ?
C19 Tm1 C6 148.37(8) . . ?
C19 Tm1 C21 51.85(8) . . ?
C19 Tm1 C22 51.69(8) . . ?
C20 Tm1 C1 133.6(3) . . ?
C20 Tm1 C2 94.17(8) . . ?
C20 Tm1 C3 97.74(8) . . ?
C20 Tm1 C4 126.97(8) . . ?
C20 Tm1 C6 118.95(8) . . ?
C20 Tm1 C19 30.98(8) . . ?
C20 Tm1 C21 31.17(8) . . ?
C20 Tm1 C22 51.08(8) . . ?
C21 Tm1 C4 146.45(8) . . ?
C22 Tm1 C1 91.7(3) . . ?
C22 Tm1 C3 146.45(8) . . ?
C22 Tm1 C4 177.45(8) . . ?
C22 Tm1 C21 31.01(8) . . ?
C23 Tm1 C1 83.0(3) . . ?
C23 Tm1 C2 144.60(8) . . ?
C23 Tm1 C3 140.43(8) . . ?
C23 Tm1 C4 150.06(8) . . ?
C23 Tm1 C5 164.83(8) . . ?
C23 Tm1 C6 157.93(8) . . ?
C23 Tm1 C19 30.98(8) . . ?
C23 Tm1 C20 50.66(8) . . ?
C23 Tm1 C21 51.17(8) . . ?
C23 Tm1 C22 31.02(7) . . ?
O3 O1 Tm1 59.9(3) 2_655 . ?
O3 O1 C1 32.6(3) 2_655 . ?
C1 O1 Tm1 92.5(4) . . ?
O3 O2 Tm1 60.3(3) 2_655 . ?
O3 O2 C1 32.8(4) 2_655 . ?
C1 O2 Tm1 93.1(4) . . ?
O1 O3 Tm1 92.2(4) 2_655 2_655 ?
O1 O3 O2 176.3(6) 2_655 2_655 ?
O1 O3 C1 88.5(7) 2_655 . ?
O2 O3 Tm1 91.2(4) 2_655 2_655 ?
O2 O3 C1 88.1(7) 2_655 . ?
C1 O3 Tm1 179.3(8) . 2_655 ?
O1 C1 Tm1 59.3(3) . . ?
O1 C1 Tm1 138.8(4) 2_655 . ?
O1 C1 O1 81.7(5) . 2_655 ?
O1 C1 O2 154.3(8) . 2_655 ?
O1 C1 O2 82.4(3) 2_655 2_655 ?
O1 C1 O3 120.2(9) . . ?
O2 C1 Tm1 138.7(5) 2_655 . ?
O2 C1 Tm1 58.9(3) . . ?
O2 C1 O1 156.7(10) . 2_655 ?
O2 C1 O1 118.1(6) . . ?
O2 C1 O2 82.5(5) . 2_655 ?
O2 C1 O3 121.7(9) . . ?
O3 C1 Tm1 2.1(8) 2_655 . ?
O3 C1 Tm1 179.1(12) . . ?
O3 C1 O1 40.9(5) . 2_655 ?
O3 C1 O1 138.3(14) 2_655 2_655 ?
O3 C1 O1 58.1(11) 2_655 . ?
O3 C1 O2 41.5(5) . 2_655 ?
O3 C1 O2 60.1(10) 2_655 . ?
O3 C1 O2 139.1(14) 2_655 2_655 ?
O3 C1 O3 177.0(18) 2_655 . ?
C1 C1 Tm1 176(3) 2_655 . ?
C1 C1 O1 119.9(7) 2_655 . ?
C1 C1 O1 42.0(7) 2_655 2_655 ?
C1 C1 O2 40.5(4) 2_655 2_655 ?
C1 C1 O2 121.7(7) 2_655 . ?
C1 C1 O3 174(4) 2_655 2_655 ?
C1 C1 O3 3(2) 2_655 . ?
Tm1 C2 H2 114.7 . . ?
C3 C2 Tm1 77.52(15) . . ?
C3 C2 H2 124.4 . . ?
C6 C2 Tm1 75.20(15) . . ?
C6 C2 H2 124.4 . . ?
C6 C2 C3 111.2(2) . . ?
C2 C3 Tm1 71.48(14) . . ?
C2 C3 C4 105.9(2) . . ?
C2 C3 C7 117.8(2) . . ?
C4 C3 Tm1 74.63(14) . . ?
C4 C3 C7 133.2(2) . . ?
C7 C3 Tm1 133.43(17) . . ?
C3 C4 Tm1 74.27(14) . . ?
C3 C4 C11 133.3(2) . . ?
C5 C4 Tm1 70.96(14) . . ?
C5 C4 C3 106.1(2) . . ?
C5 C4 C11 120.0(2) . . ?
C11 C4 Tm1 126.14(17) . . ?
Tm1 C5 H5 113.8 . . ?
C4 C5 Tm1 78.09(15) . . ?
C4 C5 H5 124.6 . . ?
C6 C5 Tm1 75.42(15) . . ?
C6 C5 C4 110.9(2) . . ?
C6 C5 H5 124.6 . . ?
C2 C6 Tm1 74.03(15) . . ?
C2 C6 C5 105.8(2) . . ?
C2 C6 C15 128.6(3) . . ?
C5 C6 Tm1 73.54(15) . . ?
C5 C6 C15 125.2(2) . . ?
C15 C6 Tm1 122.48(17) . . ?
C3 C7 C8 107.0(2) . . ?
C3 C7 C9 110.9(2) . . ?
C8 C7 C9 107.0(2) . . ?
C10 C7 C3 116.9(2) . . ?
C10 C7 C8 108.4(2) . . ?
C10 C7 C9 106.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C4 110.1(2) . . ?
C12 C11 C13 110.1(2) . . ?
C12 C11 C14 105.7(2) . . ?
C13 C11 C4 115.0(2) . . ?
C13 C11 C14 105.1(2) . . ?
C14 C11 C4 110.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 C17 110.9(2) . . ?
C16 C15 C6 110.4(2) . . ?
C16 C15 C17 109.0(2) . . ?
C18 C15 C6 109.0(2) . . ?
C18 C15 C16 108.5(3) . . ?
C18 C15 C17 109.0(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Tm1 74.01(15) . . ?
C20 C19 C24 128.5(2) . . ?
C23 C19 Tm1 73.57(15) . . ?
C23 C19 C20 105.9(2) . . ?
C23 C19 C24 125.4(2) . . ?
C24 C19 Tm1 121.44(17) . . ?
Tm1 C20 H20 114.7 . . ?
C19 C20 Tm1 75.01(15) . . ?
C19 C20 H20 124.6 . . ?
C19 C20 C21 110.7(2) . . ?
C21 C20 Tm1 77.54(14) . . ?
C21 C20 H20 124.6 . . ?
C20 C21 Tm1 71.29(14) . . ?
C20 C21 C22 105.8(2) . . ?
C20 C21 C28 117.5(2) . . ?
C22 C21 Tm1 74.27(14) . . ?
C22 C21 C28 133.7(2) . . ?
C28 C21 Tm1 133.56(18) . . ?
C21 C22 Tm1 74.73(14) . . ?
C21 C22 C32 133.1(2) . . ?
C23 C22 Tm1 71.14(14) . . ?
C23 C22 C21 106.5(2) . . ?
C23 C22 C32 119.7(2) . . ?
C32 C22 Tm1 125.87(16) . . ?
Tm1 C23 H23 114.0 . . ?
C19 C23 Tm1 75.45(15) . . ?
C19 C23 C22 110.9(2) . . ?
C19 C23 H23 124.5 . . ?
C22 C23 Tm1 77.84(15) . . ?
C22 C23 H23 124.5 . . ?
C19 C24 C25 109.1(2) . . ?
C19 C24 C26 111.1(2) . . ?
C19 C24 C27 109.9(2) . . ?
C25 C24 C26 108.9(2) . . ?
C25 C24 C27 108.7(2) . . ?
C26 C24 C27 109.2(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C21 110.5(2) . . ?
C30 C28 C21 107.2(2) . . ?
C30 C28 C29 107.3(3) . . ?
C31 C28 C21 116.6(2) . . ?
C31 C28 C29 105.9(2) . . ?
C31 C28 C30 109.0(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C22 114.9(2) . . ?
C33 C32 C34 110.4(2) . . ?
C33 C32 C35 106.0(2) . . ?
C34 C32 C22 109.4(2) . . ?
C35 C32 C22 110.2(2) . . ?
C35 C32 C34 105.6(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C36 C37 H37A 106.4 . . ?
C36 C37 H37B 106.4 . . ?
H37A C37 H37B 106.5 . . ?
C38 C37 C36 123.7(11) . . ?
C38 C37 H37A 106.4 . . ?
C38 C37 H37B 106.4 . . ?
C37 C38 H38A 101.0 . . ?
C37 C38 H38B 101.0 . . ?
C37 C38 C39 143.8(13) . . ?
H38A C38 H38B 104.4 . . ?
C39 C38 H38A 101.0 . . ?
C39 C38 H38B 101.0 . . ?
C38 C39 H39A 107.8 . . ?
C38 C39 H39B 107.8 . . ?
C38 C39 C40 118.2(12) . . ?
H39A C39 H39B 107.1 . . ?
C40 C39 H39A 107.8 . . ?
C40 C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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 O1 -166.2(4) . . . 2_655 ?
Tm1 O1 C1 O2 0.9(11) . . . . ?
Tm1 O1 C1 O2 141(2) . . . 2_655 ?
Tm1 O1 C1 O3 179.2(14) . . . . ?
Tm1 O1 C1 O3 2.0(8) . . . 2_655 ?
Tm1 O1 C1 C1 176(3) . . . 2_655 ?
Tm1 O2 C1 O1 145(2) . . . 2_655 ?
Tm1 O2 C1 O1 -0.9(11) . . . . ?
Tm1 O2 C1 O2 -164.7(5) . . . 2_655 ?
Tm1 O2 C1 O3 -2.0(8) . . . 2_655 ?
Tm1 O2 C1 O3 -179.2(14) . . . . ?
Tm1 O2 C1 C1 -175(4) . . . 2_655 ?
Tm1 C2 C3 C4 -67.30(18) . . . . ?
Tm1 C2 C3 C7 130.0(2) . . . . ?
Tm1 C2 C6 C5 67.21(18) . . . . ?
Tm1 C2 C6 C15 -119.1(3) . . . . ?
Tm1 C3 C4 C5 -64.26(17) . . . . ?
Tm1 C3 C4 C11 125.2(3) . . . . ?
Tm1 C3 C7 C8 168.82(19) . . . . ?
Tm1 C3 C7 C9 52.5(3) . . . . ?
Tm1 C3 C7 C10 -69.5(3) . . . . ?
Tm1 C4 C5 C6 -69.16(19) . . . . ?
Tm1 C4 C11 C12 162.42(18) . . . . ?
Tm1 C4 C11 C13 37.4(3) . . . . ?
Tm1 C4 C11 C14 -81.3(3) . . . . ?
Tm1 C5 C6 C2 -67.55(18) . . . . ?
Tm1 C5 C6 C15 118.5(3) . . . . ?
Tm1 C6 C15 C16 18.9(3) . . . . ?
Tm1 C6 C15 C17 -102.0(2) . . . . ?
Tm1 C6 C15 C18 138.0(2) . . . . ?
Tm1 C19 C20 C21 -70.11(19) . . . . ?
Tm1 C19 C23 C22 70.61(19) . . . . ?
Tm1 C19 C24 C25 136.1(2) . . . . ?
Tm1 C19 C24 C26 -103.9(2) . . . . ?
Tm1 C19 C24 C27 17.1(3) . . . . ?
Tm1 C20 C21 C22 -66.83(17) . . . . ?
Tm1 C20 C21 C28 130.1(2) . . . . ?
Tm1 C21 C22 C23 -64.49(17) . . . . ?
Tm1 C21 C22 C32 125.2(3) . . . . ?
Tm1 C21 C28 C29 50.4(3) . . . . ?
Tm1 C21 C28 C30 167.0(2) . . . . ?
Tm1 C21 C28 C31 -70.6(3) . . . . ?
Tm1 C22 C23 C19 -69.06(19) . . . . ?
Tm1 C22 C32 C33 38.2(3) . . . . ?
Tm1 C22 C32 C34 163.01(18) . . . . ?
Tm1 C22 C32 C35 -81.4(3) . . . . ?
O1 O3 C1 O1 22.3(16) 2_655 . . . ?
O1 O3 C1 O2 178.6(8) 2_655 . . 2_655 ?
O1 O3 C1 O2 -159.4(11) 2_655 . . . ?
O1 O3 C1 C1 108(12) 2_655 . . 2_655 ?
O2 O3 C1 O1 -156.3(11) 2_655 . . . ?
O2 O3 C1 O1 -178.6(8) 2_655 . . 2_655 ?
O2 O3 C1 O2 22.0(16) 2_655 . . . ?
O2 O3 C1 C1 -70(12) 2_655 . . 2_655 ?
O3 O1 C1 Tm1 -2.0(8) 2_655 . . . ?
O3 O1 C1 O1 -168.3(11) 2_655 . . 2_655 ?
O3 O1 C1 O2 -1.2(9) 2_655 . . . ?
O3 O1 C1 O2 139(3) 2_655 . . 2_655 ?
O3 O1 C1 O3 177.2(19) 2_655 . . . ?
O3 O1 C1 C1 174(4) 2_655 . . 2_655 ?
O3 O2 C1 Tm1 2.0(8) 2_655 . . . ?
O3 O2 C1 O1 1.2(8) 2_655 . . . ?
O3 O2 C1 O1 147(3) 2_655 . . 2_655 ?
O3 O2 C1 O2 -162.7(11) 2_655 . . 2_655 ?
O3 O2 C1 O3 -177(2) 2_655 . . . ?
O3 O2 C1 C1 -173(4) 2_655 . . 2_655 ?
C2 C3 C4 Tm1 65.12(17) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C4 C11 -169.7(3) . . . . ?
C2 C3 C7 C8 78.5(3) . . . . ?
C2 C3 C7 C9 -37.8(3) . . . . ?
C2 C3 C7 C10 -159.8(2) . . . . ?
C2 C6 C15 C16 114.1(3) . . . . ?
C2 C6 C15 C17 -6.8(4) . . . . ?
C2 C6 C15 C18 -126.8(3) . . . . ?
C3 C2 C6 Tm1 -69.98(19) . . . . ?
C3 C2 C6 C5 -2.8(3) . . . . ?
C3 C2 C6 C15 170.9(3) . . . . ?
C3 C4 C5 Tm1 66.53(18) . . . . ?
C3 C4 C5 C6 -2.6(3) . . . . ?
C3 C4 C11 C12 59.3(4) . . . . ?
C3 C4 C11 C13 -65.7(4) . . . . ?
C3 C4 C11 C14 175.6(3) . . . . ?
C4 C3 C7 C8 -78.3(4) . . . . ?
C4 C3 C7 C9 165.4(3) . . . . ?
C4 C3 C7 C10 43.3(4) . . . . ?
C4 C5 C6 Tm1 70.89(19) . . . . ?
C4 C5 C6 C2 3.3(3) . . . . ?
C4 C5 C6 C15 -170.6(2) . . . . ?
C5 C4 C11 C12 -110.2(3) . . . . ?
C5 C4 C11 C13 124.8(3) . . . . ?
C5 C4 C11 C14 6.1(3) . . . . ?
C5 C6 C15 C16 -73.3(3) . . . . ?
C5 C6 C15 C17 165.8(3) . . . . ?
C5 C6 C15 C18 45.8(4) . . . . ?
C6 C2 C3 Tm1 68.50(19) . . . . ?
C6 C2 C3 C4 1.2(3) . . . . ?
C6 C2 C3 C7 -161.5(2) . . . . ?
C7 C3 C4 Tm1 -136.0(3) . . . . ?
C7 C3 C4 C5 159.7(3) . . . . ?
C7 C3 C4 C11 -10.9(5) . . . . ?
C11 C4 C5 Tm1 -121.4(2) . . . . ?
C11 C4 C5 C6 169.4(2) . . . . ?
C19 C20 C21 Tm1 68.47(19) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C19 C20 C21 C28 -161.4(2) . . . . ?
C20 C19 C23 Tm1 -67.51(18) . . . . ?
C20 C19 C23 C22 3.1(3) . . . . ?
C20 C19 C24 C25 -129.7(3) . . . . ?
C20 C19 C24 C26 -9.7(4) . . . . ?
C20 C19 C24 C27 111.3(3) . . . . ?
C20 C21 C22 Tm1 64.78(17) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C20 C21 C22 C32 -170.0(3) . . . . ?
C20 C21 C28 C29 -39.4(3) . . . . ?
C20 C21 C28 C30 77.2(3) . . . . ?
C20 C21 C28 C31 -160.4(3) . . . . ?
C21 C22 C23 Tm1 66.93(18) . . . . ?
C21 C22 C23 C19 -2.1(3) . . . . ?
C21 C22 C32 C33 -65.1(4) . . . . ?
C21 C22 C32 C34 59.6(4) . . . . ?
C21 C22 C32 C35 175.2(3) . . . . ?
C22 C21 C28 C29 163.4(3) . . . . ?
C22 C21 C28 C30 -80.0(4) . . . . ?
C22 C21 C28 C31 42.4(4) . . . . ?
C23 C19 C20 Tm1 67.20(18) . . . . ?
C23 C19 C20 C21 -2.9(3) . . . . ?
C23 C19 C24 C25 44.5(4) . . . . ?
C23 C19 C24 C26 164.5(3) . . . . ?
C23 C19 C24 C27 -74.6(3) . . . . ?
C23 C22 C32 C33 125.6(3) . . . . ?
C23 C22 C32 C34 -109.7(3) . . . . ?
C23 C22 C32 C35 5.9(3) . . . . ?
C24 C19 C20 Tm1 -117.7(3) . . . . ?
C24 C19 C20 C21 172.2(2) . . . . ?
C24 C19 C23 Tm1 117.2(3) . . . . ?
C24 C19 C23 C22 -172.2(2) . . . . ?
C28 C21 C22 Tm1 -136.1(3) . . . . ?
C28 C21 C22 C23 159.4(3) . . . . ?
C28 C21 C22 C32 -10.9(5) . . . . ?
C32 C22 C23 Tm1 -121.2(2) . . . . ?
C32 C22 C23 C19 169.7(2) . . . . ?
C36 C37 C38 C39 -51(3) . . . . ?
C37 C38 C39 C40 -116(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2118424'
loop_
_audit_author_name
_audit_author_address
'Thomas Simler'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H188 O12 Tm4, C5 H12, 6[C5H12]'
_chemical_formula_sum            'C159 H272 O12 Tm4'
_chemical_formula_weight         3051.47
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9953(7)
_cell_length_b                   17.8272(9)
_cell_length_c                   28.3472(16)
_cell_angle_alpha                75.491(2)
_cell_angle_beta                 82.620(2)
_cell_angle_gamma                70.215(2)
_cell_volume                     6895.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      25.198
_cell_measurement_theta_min      2.229
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    2.610
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.7506.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            112106
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.333
_diffrn_reflns_theta_min         1.714
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_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_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23625
_reflns_number_total             30786
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         30786
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+6.3459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C125 \\sim C126 \\sim C127 \\sim C128 \\sim C129: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C126(H12T,H12U), C127(H12R,H12S), C128(H12P,H12Q)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C17(H17), C18(H18), C20(H20), C21(H21),
 C24(H24), C26(H26), C40(H40), C43(H43), C57(H57), C59(H59), C75(H75), C77(H77),
  C93(H93), C95(H95), C108(H108), C110(H110)
3.c Idealised Me refined as rotating group:
 C11(H11P,H11Q,H11R), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C),
 C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C89(H89A,H89B,
 H89C), C90(H90A,H90B,H90C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,
 H99B,H99C), C101(H10D,H10E,H10F), C102(H10J,H10K,H10L), C103(H10P,H10Q,H10R),
 C105(H10G,H10H,H10I), C106(H10A,H10B,H10C), C107(H10M,H10N,H10O), C114(H11J,
 H11K,H11L), C115(H11D,H11E,H11F), C116(H11M,H11N,H11O), C118(H11G,H11H,H11I),
 C119(H11A,H11B,H11C), C120(H12D,H12E,H12F), C122(H12G,H12H,H12I), C123(H12A,
 H12B,H12C), C124(H12J,H12K,H12L), C125(H12V,H12W,H12X), C129(H12M,H12N,H12O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.29912(2) 0.27980(2) 0.09712(2) 0.01914(5) Uani 1 1 d . . . . .
Tm2 Tm 0.37292(2) 0.24520(2) 0.31794(2) 0.01998(5) Uani 1 1 d . . . . .
Tm3 Tm 0.60324(2) 0.09455(2) 0.25729(2) 0.02011(5) Uani 1 1 d . . . . .
Tm4 Tm 0.56305(2) 0.53200(2) 0.29042(2) 0.02045(5) Uani 1 1 d . . . . .
O1 O 0.26595(17) 0.26955(16) 0.17855(9) 0.0198(6) Uani 1 1 d . . . . .
O2 O 0.27878(18) 0.27044(17) 0.25553(10) 0.0243(6) Uani 1 1 d . . . . .
O3 O 0.42714(18) 0.18715(17) 0.13431(10) 0.0241(6) Uani 1 1 d . . . . .
O4 O 0.55201(19) 0.13985(17) 0.18049(10) 0.0255(6) Uani 1 1 d . . . . .
O5 O 0.45310(18) 0.18695(16) 0.25613(10) 0.0221(6) Uani 1 1 d . . . . .
O6 O 0.4800(2) 0.03666(17) 0.26018(10) 0.0273(7) Uani 1 1 d . . . . .
O7 O 0.5431(2) 0.13632(17) 0.33358(10) 0.0273(7) Uani 1 1 d . . . . .
O8 O 0.63646(19) 0.19657(16) 0.28279(10) 0.0228(6) Uani 1 1 d . . . . .
O9 O 0.5529(2) 0.24672(18) 0.34699(11) 0.0379(8) Uani 1 1 d . . . . .
O10 O 0.4145(2) 0.35397(19) 0.29835(10) 0.0340(8) Uani 1 1 d . . . . .
O11 O 0.4747(2) 0.45565(17) 0.28556(10) 0.0257(6) Uani 1 1 d . . . . .
O12 O 0.6603(2) 0.40814(16) 0.31594(10) 0.0260(6) Uani 1 1 d . . . . .
C1 C 0.4641(3) 0.1675(2) 0.17446(14) 0.0212(9) Uani 1 1 d . . . . .
C2 C 0.4022(3) 0.1724(2) 0.22313(13) 0.0191(8) Uani 1 1 d . . . . .
C3 C 0.3066(3) 0.2430(2) 0.21781(14) 0.0192(8) Uani 1 1 d . . . . .
C4 C 0.4013(3) 0.0831(2) 0.24645(14) 0.0222(9) Uani 1 1 d . . . . .
C5 C 0.3198(3) 0.0519(3) 0.25684(14) 0.0253(9) Uani 1 1 d . . . . .
C6 C 0.2258(3) 0.1010(3) 0.25386(16) 0.0320(10) Uani 1 1 d . . . . .
H6 H 0.210571 0.158436 0.241880 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1545(3) 0.0664(3) 0.26834(18) 0.0449(14) Uani 1 1 d . . . . .
H7 H 0.090278 0.100761 0.266721 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1741(4) -0.0174(3) 0.28520(18) 0.0467(14) Uani 1 1 d . . . . .
C9 C 0.2677(4) -0.0660(3) 0.2873(2) 0.0479(14) Uani 1 1 d . . . . .
H9 H 0.282416 -0.123571 0.298457 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3407(4) -0.0328(3) 0.27356(18) 0.0398(12) Uani 1 1 d . . . . .
H10 H 0.404825 -0.067376 0.275444 0.048 Uiso 1 1 calc R U . . .
C11 C 0.0969(4) -0.0578(4) 0.3005(3) 0.076(2) Uani 1 1 d . . . . .
H11P H 0.059164 -0.038472 0.328533 0.114 Uiso 1 1 calc R U . . .
H11Q H 0.126256 -0.117267 0.309475 0.114 Uiso 1 1 calc R U . . .
H11R H 0.055639 -0.043612 0.273277 0.114 Uiso 1 1 calc R U . . .
C12 C 0.5830(3) 0.1913(2) 0.31934(14) 0.0193(8) Uani 1 1 d . . . . .
C13 C 0.4814(3) 0.3817(3) 0.30287(15) 0.0279(10) Uani 1 1 d . . . . .
C14 C 0.5632(3) 0.3255(2) 0.32753(16) 0.0299(10) Uani 1 1 d . . . . .
C15 C 0.6471(3) 0.3378(3) 0.33335(15) 0.0283(10) Uani 1 1 d . . . . .
C16 C 0.7275(3) 0.2698(3) 0.35808(17) 0.0338(11) Uani 1 1 d . . . . .
C17 C 0.7147(4) 0.2122(3) 0.39983(18) 0.0410(12) Uani 1 1 d . . . . .
H17 H 0.652500 0.217178 0.413948 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7908(4) 0.1480(3) 0.4210(2) 0.0490(14) Uani 1 1 d . . . . .
H18 H 0.780360 0.109822 0.449425 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8803(4) 0.1394(3) 0.4013(2) 0.0533(15) Uani 1 1 d . . . . .
C20 C 0.8962(4) 0.1972(3) 0.3607(2) 0.0574(16) Uani 1 1 d . . . . .
H20 H 0.958947 0.192154 0.347585 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8202(4) 0.2625(3) 0.3394(2) 0.0434(13) Uani 1 1 d . . . . .
H21 H 0.831465 0.302196 0.312064 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9637(5) 0.0673(4) 0.4244(3) 0.083(2) Uani 1 1 d . . . . .
H22A H 0.943192 0.041262 0.456747 0.125 Uiso 1 1 calc R U . . .
H22B H 1.015682 0.087020 0.427618 0.125 Uiso 1 1 calc R U . . .
H22C H 0.985513 0.027379 0.403690 0.125 Uiso 1 1 calc R U . . .
C23 C 0.2526(3) 0.2042(3) 0.03353(15) 0.0261(9) Uani 1 1 d . . . . .
C24 C 0.1727(3) 0.2652(2) 0.04759(15) 0.0233(9) Uani 1 1 d . . . . .
H24 H 0.140777 0.315130 0.026311 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1463(3) 0.2423(2) 0.09747(14) 0.0214(9) Uani 1 1 d . . . . .
C26 C 0.2149(3) 0.1673(2) 0.11541(15) 0.0240(9) Uani 1 1 d . . . . .
H26 H 0.217122 0.137961 0.148443 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2809(3) 0.1412(3) 0.07701(15) 0.0249(9) Uani 1 1 d . . . . .
C28 C 0.2675(3) 0.2037(3) -0.02155(16) 0.0368(11) Uani 1 1 d . . . . .
C29 C 0.1872(4) 0.1751(3) -0.03285(18) 0.0492(14) Uani 1 1 d . . . . .
H29A H 0.193600 0.120009 -0.013131 0.074 Uiso 1 1 calc R U . . .
H29B H 0.191910 0.174273 -0.067539 0.074 Uiso 1 1 calc R U . . .
H29C H 0.125421 0.212836 -0.025031 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3626(4) 0.1488(3) -0.03895(17) 0.0440(13) Uani 1 1 d . . . . .
H30A H 0.414113 0.166785 -0.032760 0.066 Uiso 1 1 calc R U . . .
H30B H 0.361958 0.152502 -0.073988 0.066 Uiso 1 1 calc R U . . .
H30C H 0.372510 0.092090 -0.021214 0.066 Uiso 1 1 calc R U . . .
C31 C 0.2563(4) 0.2904(3) -0.05341(16) 0.0462(13) Uani 1 1 d . . . . .
H31A H 0.193220 0.327417 -0.046803 0.069 Uiso 1 1 calc R U . . .
H31B H 0.263875 0.288221 -0.087951 0.069 Uiso 1 1 calc R U . . .
H31C H 0.304878 0.310336 -0.045658 0.069 Uiso 1 1 calc R U . . .
C32 C 0.0522(3) 0.2835(3) 0.12172(15) 0.0234(9) Uani 1 1 d . . . . .
C33 C -0.0261(3) 0.2662(3) 0.09980(17) 0.0348(11) Uani 1 1 d . . . . .
H33A H -0.027616 0.290438 0.064714 0.052 Uiso 1 1 calc R U . . .
H33B H -0.087666 0.290183 0.115648 0.052 Uiso 1 1 calc R U . . .
H33C H -0.012522 0.207010 0.105136 0.052 Uiso 1 1 calc R U . . .
C34 C 0.0323(3) 0.3752(3) 0.11209(17) 0.0337(11) Uani 1 1 d . . . . .
H34A H 0.079481 0.386512 0.127778 0.051 Uiso 1 1 calc R U . . .
H34B H -0.031270 0.400784 0.125430 0.051 Uiso 1 1 calc R U . . .
H34C H 0.036020 0.397447 0.076857 0.051 Uiso 1 1 calc R U . . .
C35 C 0.0500(3) 0.2494(3) 0.17703(15) 0.0313(10) Uani 1 1 d . . . . .
H35A H 0.066388 0.189780 0.183781 0.047 Uiso 1 1 calc R U . . .
H35B H -0.013781 0.272784 0.191007 0.047 Uiso 1 1 calc R U . . .
H35C H 0.095913 0.263901 0.191655 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3522(3) 0.0536(3) 0.08574(17) 0.0352(11) Uani 1 1 d . . . . .
C37 C 0.3139(4) -0.0002(3) 0.06297(18) 0.0471(14) Uani 1 1 d . . . . .
H37A H 0.250903 0.000524 0.077696 0.071 Uiso 1 1 calc R U . . .
H37B H 0.357275 -0.056489 0.069241 0.071 Uiso 1 1 calc R U . . .
H37C H 0.309545 0.021715 0.027699 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4549(3) 0.0480(3) 0.06811(18) 0.0413(12) Uani 1 1 d . . . . .
H38A H 0.456856 0.073882 0.033302 0.062 Uiso 1 1 calc R U . . .
H38B H 0.494406 -0.009504 0.073211 0.062 Uiso 1 1 calc R U . . .
H38C H 0.479079 0.076230 0.086545 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3560(3) 0.0144(3) 0.14092(16) 0.0366(11) Uani 1 1 d . . . . .
H39A H 0.375838 0.047384 0.157788 0.055 Uiso 1 1 calc R U . . .
H39B H 0.401502 -0.041057 0.146123 0.055 Uiso 1 1 calc R U . . .
H39C H 0.292939 0.011912 0.153840 0.055 Uiso 1 1 calc R U . . .
C40 C 0.3333(3) 0.3953(2) 0.02711(14) 0.0227(9) Uani 1 1 d . . . . .
H40 H 0.325295 0.389263 -0.004298 0.027 Uiso 1 1 calc R U . . .
C41 C 0.2612(3) 0.4445(2) 0.05488(14) 0.0220(9) Uani 1 1 d . . . . .
C42 C 0.3017(3) 0.4325(2) 0.10063(14) 0.0214(9) Uani 1 1 d . . . . .
C43 C 0.3952(3) 0.3779(2) 0.09798(14) 0.0221(9) Uani 1 1 d . . . . .
H43 H 0.437491 0.358018 0.123837 0.026 Uiso 1 1 calc R U . . .
C44 C 0.4176(3) 0.3569(3) 0.05228(15) 0.0253(9) Uani 1 1 d . . . . .
C45 C 0.1806(3) 0.5157(2) 0.02577(14) 0.0244(9) Uani 1 1 d . . . . .
C46 C 0.1458(3) 0.4857(3) -0.01256(15) 0.0300(10) Uani 1 1 d . . . . .
H46A H 0.199867 0.461167 -0.033271 0.045 Uiso 1 1 calc R U . . .
H46B H 0.100030 0.532042 -0.032748 0.045 Uiso 1 1 calc R U . . .
H46C H 0.115178 0.444816 0.003903 0.045 Uiso 1 1 calc R U . . .
C47 C 0.0910(3) 0.5591(3) 0.05393(16) 0.0302(10) Uani 1 1 d . . . . .
H47A H 0.061712 0.518888 0.073119 0.045 Uiso 1 1 calc R U . . .
H47B H 0.045920 0.600047 0.030776 0.045 Uiso 1 1 calc R U . . .
H47C H 0.108445 0.586112 0.075806 0.045 Uiso 1 1 calc R U . . .
C48 C 0.2278(3) 0.5801(3) -0.00160(16) 0.0339(11) Uani 1 1 d . . . . .
H48A H 0.250534 0.600381 0.022074 0.051 Uiso 1 1 calc R U . . .
H48B H 0.181434 0.625711 -0.021853 0.051 Uiso 1 1 calc R U . . .
H48C H 0.281496 0.555105 -0.022385 0.051 Uiso 1 1 calc R U . . .
C49 C 0.2674(3) 0.4773(3) 0.14252(15) 0.0259(9) Uani 1 1 d . . . . .
C50 C 0.1703(3) 0.4751(3) 0.16672(16) 0.0292(10) Uani 1 1 d . . . . .
H50A H 0.151454 0.509401 0.190766 0.044 Uiso 1 1 calc R U . . .
H50B H 0.174446 0.418713 0.183045 0.044 Uiso 1 1 calc R U . . .
H50C H 0.122923 0.495794 0.141789 0.044 Uiso 1 1 calc R U . . .
C51 C 0.3380(3) 0.4408(3) 0.18401(16) 0.0314(10) Uani 1 1 d . . . . .
H51A H 0.399199 0.448470 0.171667 0.047 Uiso 1 1 calc R U . . .
H51B H 0.346762 0.382289 0.195637 0.047 Uiso 1 1 calc R U . . .
H51C H 0.312886 0.468538 0.210984 0.047 Uiso 1 1 calc R U . . .
C52 C 0.2656(3) 0.5671(3) 0.12420(17) 0.0365(11) Uani 1 1 d . . . . .
H52A H 0.250715 0.593957 0.151764 0.055 Uiso 1 1 calc R U . . .
H52B H 0.217116 0.595749 0.100029 0.055 Uiso 1 1 calc R U . . .
H52C H 0.327833 0.568414 0.109196 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5140(3) 0.3146(3) 0.03045(16) 0.0321(11) Uani 1 1 d . . . . .
C54 C 0.5141(4) 0.2409(3) 0.0123(2) 0.0496(14) Uani 1 1 d . . . . .
H54A H 0.501107 0.199725 0.039918 0.074 Uiso 1 1 calc R U . . .
H54B H 0.576235 0.217541 -0.003256 0.074 Uiso 1 1 calc R U . . .
H54C H 0.464937 0.258256 -0.011441 0.074 Uiso 1 1 calc R U . . .
C55 C 0.5389(3) 0.3764(3) -0.01358(19) 0.0501(15) Uani 1 1 d . . . . .
H55A H 0.488993 0.396425 -0.037100 0.075 Uiso 1 1 calc R U . . .
H55B H 0.599570 0.349608 -0.029197 0.075 Uiso 1 1 calc R U . . .
H55C H 0.543951 0.422532 -0.002394 0.075 Uiso 1 1 calc R U . . .
C56 C 0.5905(3) 0.2875(4) 0.06702(18) 0.0515(15) Uani 1 1 d . . . . .
H56A H 0.595593 0.335516 0.075958 0.077 Uiso 1 1 calc R U . . .
H56B H 0.651373 0.258601 0.052470 0.077 Uiso 1 1 calc R U . . .
H56C H 0.573900 0.250910 0.096255 0.077 Uiso 1 1 calc R U . . .
C57 C 0.2222(3) 0.2141(3) 0.36397(15) 0.0302(10) Uani 1 1 d . . . . .
H57 H 0.190939 0.191089 0.347072 0.036 Uiso 1 1 calc R U . . .
C58 C 0.2035(3) 0.2975(3) 0.35912(15) 0.0279(10) Uani 1 1 d . . . . .
C59 C 0.2671(3) 0.3048(3) 0.38862(15) 0.0291(10) Uani 1 1 d . . . . .
H59 H 0.271110 0.355247 0.392057 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3250(3) 0.2259(3) 0.41282(15) 0.0291(10) Uani 1 1 d . . . . .
C61 C 0.2943(3) 0.1677(3) 0.39757(15) 0.0302(10) Uani 1 1 d . . . . .
C62 C 0.1205(3) 0.3680(3) 0.33359(17) 0.0390(12) Uani 1 1 d . . . . .
C63 C 0.0692(4) 0.3372(4) 0.3029(2) 0.0542(15) Uani 1 1 d . . . . .
H63A H 0.018018 0.383198 0.286104 0.081 Uiso 1 1 calc R U . . .
H63B H 0.042515 0.296694 0.324147 0.081 Uiso 1 1 calc R U . . .
H63C H 0.114360 0.311858 0.278676 0.081 Uiso 1 1 calc R U . . .
C64 C 0.0508(4) 0.4046(5) 0.3736(2) 0.086(2) Uani 1 1 d . . . . .
H64A H 0.084516 0.422480 0.393764 0.128 Uiso 1 1 calc R U . . .
H64B H 0.024955 0.362903 0.394082 0.128 Uiso 1 1 calc R U . . .
H64C H -0.001192 0.451443 0.358140 0.128 Uiso 1 1 calc R U . . .
C65 C 0.1554(4) 0.4354(3) 0.30065(17) 0.0421(12) Uani 1 1 d . . . . .
H65A H 0.197376 0.414087 0.274261 0.063 Uiso 1 1 calc R U . . .
H65B H 0.190185 0.454164 0.319780 0.063 Uiso 1 1 calc R U . . .
H65C H 0.100891 0.481290 0.286736 0.063 Uiso 1 1 calc R U . . .
C66 C 0.3848(4) 0.2200(3) 0.45403(16) 0.0382(12) Uani 1 1 d . . . . .
C67 C 0.3198(4) 0.2226(4) 0.50123(17) 0.0552(16) Uani 1 1 d . . . . .
H67A H 0.265149 0.272686 0.495932 0.083 Uiso 1 1 calc R U . . .
H67B H 0.355640 0.221900 0.528019 0.083 Uiso 1 1 calc R U . . .
H67C H 0.297647 0.174908 0.509571 0.083 Uiso 1 1 calc R U . . .
C68 C 0.4181(4) 0.2965(3) 0.44519(17) 0.0403(12) Uani 1 1 d . . . . .
H68A H 0.451453 0.303535 0.413122 0.060 Uiso 1 1 calc R U . . .
H68B H 0.461053 0.288795 0.470560 0.060 Uiso 1 1 calc R U . . .
H68C H 0.362874 0.345106 0.446320 0.060 Uiso 1 1 calc R U . . .
C69 C 0.4747(4) 0.1461(3) 0.46223(19) 0.0525(15) Uani 1 1 d . . . . .
H69A H 0.457435 0.095857 0.471623 0.079 Uiso 1 1 calc R U . . .
H69B H 0.509540 0.149227 0.488264 0.079 Uiso 1 1 calc R U . . .
H69C H 0.514715 0.145884 0.432055 0.079 Uiso 1 1 calc R U . . .
C70 C 0.3159(4) 0.0742(3) 0.41442(17) 0.0405(12) Uani 1 1 d . . . . .
C71 C 0.2472(4) 0.0464(3) 0.3920(2) 0.0532(15) Uani 1 1 d . . . . .
H71A H 0.260965 -0.012813 0.403511 0.080 Uiso 1 1 calc R U . . .
H71B H 0.255386 0.059846 0.356328 0.080 Uiso 1 1 calc R U . . .
H71C H 0.181716 0.074460 0.401853 0.080 Uiso 1 1 calc R U . . .
C72 C 0.2977(4) 0.0483(3) 0.46984(18) 0.0518(15) Uani 1 1 d . . . . .
H72A H 0.233918 0.081072 0.479238 0.078 Uiso 1 1 calc R U . . .
H72B H 0.344805 0.057135 0.486953 0.078 Uiso 1 1 calc R U . . .
H72C H 0.302701 -0.009672 0.478623 0.078 Uiso 1 1 calc R U . . .
C73 C 0.4166(4) 0.0265(3) 0.3990(2) 0.0521(15) Uani 1 1 d . . . . .
H73A H 0.427514 -0.032215 0.411560 0.078 Uiso 1 1 calc R U . . .
H73B H 0.462541 0.042880 0.412286 0.078 Uiso 1 1 calc R U . . .
H73C H 0.424139 0.038161 0.363331 0.078 Uiso 1 1 calc R U . . .
C74 C 0.7320(3) -0.0185(2) 0.21793(15) 0.0260(9) Uani 1 1 d . . . . .
C75 C 0.7062(3) -0.0569(2) 0.26645(15) 0.0247(9) Uani 1 1 d . . . . .
H75 H 0.671932 -0.094836 0.273605 0.030 Uiso 1 1 calc R U . . .
C76 C 0.7388(3) -0.0303(2) 0.30183(16) 0.0266(9) Uani 1 1 d . . . . .
C77 C 0.7823(3) 0.0275(2) 0.27548(16) 0.0268(10) Uani 1 1 d . . . . .
H77 H 0.809482 0.056929 0.289916 0.032 Uiso 1 1 calc R U . . .
C78 C 0.7800(3) 0.0358(2) 0.22481(16) 0.0262(9) Uani 1 1 d . . . . .
C79 C 0.7196(3) -0.0521(3) 0.17500(16) 0.0320(10) Uani 1 1 d . . . . .
C80 C 0.8090(4) -0.1282(3) 0.17323(19) 0.0472(13) Uani 1 1 d . . . . .
H80A H 0.865647 -0.110871 0.165406 0.071 Uiso 1 1 calc R U . . .
H80B H 0.802753 -0.154972 0.148128 0.071 Uiso 1 1 calc R U . . .
H80C H 0.814975 -0.166662 0.205036 0.071 Uiso 1 1 calc R U . . .
C81 C 0.6319(4) -0.0804(3) 0.18375(18) 0.0422(12) Uani 1 1 d . . . . .
H81A H 0.638993 -0.124229 0.213243 0.063 Uiso 1 1 calc R U . . .
H81B H 0.625419 -0.100687 0.155719 0.063 Uiso 1 1 calc R U . . .
H81C H 0.575323 -0.034288 0.187906 0.063 Uiso 1 1 calc R U . . .
C82 C 0.7106(4) 0.0065(3) 0.12446(16) 0.0403(12) Uani 1 1 d . . . . .
H82A H 0.654749 0.054916 0.125105 0.060 Uiso 1 1 calc R U . . .
H82B H 0.703638 -0.021211 0.100018 0.060 Uiso 1 1 calc R U . . .
H82C H 0.767573 0.023222 0.116084 0.060 Uiso 1 1 calc R U . . .
C83 C 0.7406(4) -0.0664(3) 0.35609(17) 0.0371(12) Uani 1 1 d . . . . .
C84 C 0.6450(4) -0.0794(4) 0.37472(19) 0.0575(16) Uani 1 1 d . . . . .
H84A H 0.594145 -0.026729 0.368525 0.086 Uiso 1 1 calc R U . . .
H84B H 0.646483 -0.103292 0.409851 0.086 Uiso 1 1 calc R U . . .
H84C H 0.633291 -0.116439 0.357684 0.086 Uiso 1 1 calc R U . . .
C85 C 0.8200(5) -0.1505(3) 0.3653(2) 0.0685(19) Uani 1 1 d . . . . .
H85A H 0.806116 -0.187164 0.348769 0.103 Uiso 1 1 calc R U . . .
H85B H 0.822820 -0.174341 0.400438 0.103 Uiso 1 1 calc R U . . .
H85C H 0.881096 -0.143167 0.352554 0.103 Uiso 1 1 calc R U . . .
C86 C 0.7573(5) -0.0104(3) 0.38422(19) 0.0567(16) Uani 1 1 d . . . . .
H86A H 0.818841 -0.002351 0.373591 0.085 Uiso 1 1 calc R U . . .
H86B H 0.756911 -0.035383 0.419201 0.085 Uiso 1 1 calc R U . . .
H86C H 0.706872 0.042470 0.378003 0.085 Uiso 1 1 calc R U . . .
C87 C 0.8292(3) 0.0915(3) 0.18840(18) 0.0332(11) Uani 1 1 d . . . . .
C88 C 0.9123(3) 0.0399(3) 0.1597(2) 0.0521(15) Uani 1 1 d . . . . .
H88A H 0.955664 -0.003378 0.182670 0.078 Uiso 1 1 calc R U . . .
H88B H 0.946525 0.075197 0.138944 0.078 Uiso 1 1 calc R U . . .
H88C H 0.887239 0.015388 0.139310 0.078 Uiso 1 1 calc R U . . .
C89 C 0.8722(3) 0.1338(3) 0.2171(2) 0.0454(14) Uani 1 1 d . . . . .
H89A H 0.822013 0.164619 0.237244 0.068 Uiso 1 1 calc R U . . .
H89B H 0.900885 0.171294 0.194073 0.068 Uiso 1 1 calc R U . . .
H89C H 0.920919 0.092311 0.238122 0.068 Uiso 1 1 calc R U . . .
C90 C 0.7603(3) 0.1612(3) 0.15399(18) 0.0378(12) Uani 1 1 d . . . . .
H90A H 0.731696 0.138336 0.134158 0.057 Uiso 1 1 calc R U . . .
H90B H 0.794721 0.195679 0.132610 0.057 Uiso 1 1 calc R U . . .
H90C H 0.710298 0.194118 0.173202 0.057 Uiso 1 1 calc R U . . .
C91 C 0.6447(3) 0.5160(2) 0.20141(14) 0.0223(9) Uani 1 1 d . . . . .
C92 C 0.6867(3) 0.5686(3) 0.21565(15) 0.0262(9) Uani 1 1 d . . . . .
C93 C 0.6123(3) 0.6425(2) 0.21778(15) 0.0256(9) Uani 1 1 d . . . . .
H93 H 0.618762 0.687431 0.227732 0.031 Uiso 1 1 calc R U . . .
C94 C 0.5262(3) 0.6398(2) 0.20279(14) 0.0236(9) Uani 1 1 d . . . . .
C95 C 0.5475(3) 0.5618(2) 0.19463(14) 0.0231(9) Uani 1 1 d . . . . .
H95 H 0.502645 0.541558 0.185624 0.028 Uiso 1 1 calc R U . . .
C96 C 0.6863(3) 0.4364(3) 0.18292(15) 0.0263(9) Uani 1 1 d . . . . .
C97 C 0.7661(3) 0.3697(3) 0.21234(17) 0.0390(12) Uani 1 1 d . . . . .
H97A H 0.811425 0.393967 0.219176 0.059 Uiso 1 1 calc R U . . .
H97B H 0.798661 0.328040 0.193556 0.059 Uiso 1 1 calc R U . . .
H97C H 0.739404 0.344515 0.243144 0.059 Uiso 1 1 calc R U . . .
C98 C 0.6096(3) 0.3978(3) 0.18180(19) 0.0423(13) Uani 1 1 d . . . . .
H98A H 0.577796 0.389311 0.214204 0.063 Uiso 1 1 calc R U . . .
H98B H 0.638927 0.345101 0.172463 0.063 Uiso 1 1 calc R U . . .
H98C H 0.562940 0.434282 0.158000 0.063 Uiso 1 1 calc R U . . .
C99 C 0.7224(3) 0.4594(3) 0.12942(17) 0.0397(12) Uani 1 1 d . . . . .
H99A H 0.669330 0.497447 0.109836 0.059 Uiso 1 1 calc R U . . .
H99B H 0.749807 0.409969 0.116435 0.059 Uiso 1 1 calc R U . . .
H99C H 0.770923 0.485519 0.128069 0.059 Uiso 1 1 calc R U . . .
C100 C 0.7889(3) 0.5610(3) 0.22443(17) 0.0334(11) Uani 1 1 d . . . . .
C101 C 0.8201(4) 0.5057(3) 0.27471(19) 0.0462(13) Uani 1 1 d . . . . .
H10D H 0.775679 0.527392 0.300262 0.069 Uiso 1 1 calc R U . . .
H10E H 0.883979 0.504261 0.280073 0.069 Uiso 1 1 calc R U . . .
H10F H 0.820478 0.450196 0.275756 0.069 Uiso 1 1 calc R U . . .
C102 C 0.7961(4) 0.6447(3) 0.2260(2) 0.0498(15) Uani 1 1 d . . . . .
H10J H 0.774946 0.683888 0.195339 0.075 Uiso 1 1 calc R U . . .
H10K H 0.862116 0.638829 0.230336 0.075 Uiso 1 1 calc R U . . .
H10L H 0.755847 0.664504 0.253283 0.075 Uiso 1 1 calc R U . . .
C103 C 0.8593(4) 0.5335(4) 0.1836(2) 0.0535(15) Uani 1 1 d . . . . .
H10P H 0.865572 0.477041 0.183487 0.080 Uiso 1 1 calc R U . . .
H10Q H 0.921228 0.536681 0.188738 0.080 Uiso 1 1 calc R U . . .
H10R H 0.836529 0.569213 0.152192 0.080 Uiso 1 1 calc R U . . .
C104 C 0.4446(3) 0.7151(3) 0.18225(16) 0.0293(10) Uani 1 1 d . . . . .
C105 C 0.4086(3) 0.7765(3) 0.21429(18) 0.0385(12) Uani 1 1 d . . . . .
H10G H 0.377451 0.753247 0.244143 0.058 Uiso 1 1 calc R U . . .
H10H H 0.363052 0.826397 0.196700 0.058 Uiso 1 1 calc R U . . .
H10I H 0.462060 0.789664 0.222786 0.058 Uiso 1 1 calc R U . . .
C106 C 0.3638(3) 0.6923(3) 0.1691(2) 0.0446(13) Uani 1 1 d . . . . .
H10A H 0.387066 0.658412 0.144920 0.067 Uiso 1 1 calc R U . . .
H10B H 0.313231 0.742100 0.155460 0.067 Uiso 1 1 calc R U . . .
H10C H 0.338906 0.661646 0.198444 0.067 Uiso 1 1 calc R U . . .
C107 C 0.4862(4) 0.7583(3) 0.13444(18) 0.0472(14) Uani 1 1 d . . . . .
H10M H 0.532717 0.780406 0.142325 0.071 Uiso 1 1 calc R U . . .
H10N H 0.435003 0.803008 0.116765 0.071 Uiso 1 1 calc R U . . .
H10O H 0.517347 0.718859 0.114013 0.071 Uiso 1 1 calc R U . . .
C108 C 0.4893(3) 0.5158(3) 0.38208(15) 0.0293(10) Uani 1 1 d . . . . .
H108 H 0.482014 0.463703 0.395981 0.035 Uiso 1 1 calc R U . . .
C109 C 0.4219(3) 0.5817(3) 0.35374(16) 0.0288(10) Uani 1 1 d . . . . .
C110 C 0.4634(3) 0.6440(3) 0.33860(16) 0.0291(10) Uani 1 1 d . . . . .
H110 H 0.435234 0.695292 0.317463 0.035 Uiso 1 1 calc R U . . .
C111 C 0.5527(3) 0.6204(3) 0.35897(15) 0.0282(10) Uani 1 1 d . . . . .
C112 C 0.5699(3) 0.5379(3) 0.38705(15) 0.0287(10) Uani 1 1 d . . . . .
C113 C 0.3178(3) 0.5903(3) 0.35047(18) 0.0354(11) Uani 1 1 d . . . . .
C114 C 0.2967(4) 0.5113(3) 0.37738(19) 0.0441(13) Uani 1 1 d . . . . .
H11J H 0.228417 0.520376 0.377815 0.066 Uiso 1 1 calc R U . . .
H11K H 0.317055 0.495903 0.410932 0.066 Uiso 1 1 calc R U . . .
H11L H 0.331173 0.467311 0.360519 0.066 Uiso 1 1 calc R U . . .
C115 C 0.2865(4) 0.6131(3) 0.2977(2) 0.0504(14) Uani 1 1 d . . . . .
H11D H 0.322478 0.569100 0.281096 0.076 Uiso 1 1 calc R U . . .
H11E H 0.298602 0.663907 0.280424 0.076 Uiso 1 1 calc R U . . .
H11F H 0.218625 0.620665 0.298047 0.076 Uiso 1 1 calc R U . . .
C116 C 0.2573(4) 0.6586(4) 0.3765(2) 0.0607(17) Uani 1 1 d . . . . .
H11M H 0.263839 0.711074 0.358149 0.091 Uiso 1 1 calc R U . . .
H11N H 0.279149 0.646693 0.409527 0.091 Uiso 1 1 calc R U . . .
H11O H 0.190610 0.661395 0.378371 0.091 Uiso 1 1 calc R U . . .
C117 C 0.5930(3) 0.6889(3) 0.36107(17) 0.0354(11) Uani 1 1 d . . . . .
C118 C 0.5696(4) 0.7584(3) 0.31513(18) 0.0457(13) Uani 1 1 d . . . . .
H11G H 0.589275 0.803689 0.318863 0.069 Uiso 1 1 calc R U . . .
H11H H 0.501150 0.777686 0.310722 0.069 Uiso 1 1 calc R U . . .
H11I H 0.603543 0.738243 0.286567 0.069 Uiso 1 1 calc R U . . .
C119 C 0.5375(4) 0.7268(3) 0.40466(19) 0.0475(14) Uani 1 1 d . . . . .
H11A H 0.555327 0.686812 0.435433 0.071 Uiso 1 1 calc R U . . .
H11B H 0.469145 0.741567 0.401143 0.071 Uiso 1 1 calc R U . . .
H11C H 0.553292 0.775850 0.404682 0.071 Uiso 1 1 calc R U . . .
C120 C 0.7001(4) 0.6632(3) 0.3672(2) 0.0490(14) Uani 1 1 d . . . . .
H12D H 0.717485 0.711170 0.367948 0.073 Uiso 1 1 calc R U . . .
H12E H 0.734600 0.639639 0.339854 0.073 Uiso 1 1 calc R U . . .
H12F H 0.716550 0.622448 0.397869 0.073 Uiso 1 1 calc R U . . .
C121 C 0.6448(3) 0.4807(3) 0.42419(17) 0.0362(11) Uani 1 1 d . . . . .
C122 C 0.6236(4) 0.4006(3) 0.44625(17) 0.0438(13) Uani 1 1 d . . . . .
H12G H 0.562163 0.411977 0.464476 0.066 Uiso 1 1 calc R U . . .
H12H H 0.673446 0.364077 0.468314 0.066 Uiso 1 1 calc R U . . .
H12I H 0.621600 0.374288 0.420063 0.066 Uiso 1 1 calc R U . . .
C123 C 0.7483(3) 0.4566(3) 0.40279(18) 0.0437(13) Uani 1 1 d . . . . .
H12A H 0.753448 0.426919 0.377230 0.066 Uiso 1 1 calc R U . . .
H12B H 0.790932 0.421517 0.428740 0.066 Uiso 1 1 calc R U . . .
H12C H 0.766029 0.506011 0.388854 0.066 Uiso 1 1 calc R U . . .
C124 C 0.6400(4) 0.5193(3) 0.46821(18) 0.0483(14) Uani 1 1 d . . . . .
H12J H 0.661818 0.567155 0.457440 0.072 Uiso 1 1 calc R U . . .
H12K H 0.680815 0.479021 0.493483 0.072 Uiso 1 1 calc R U . . .
H12L H 0.574459 0.536065 0.481506 0.072 Uiso 1 1 calc R U . . .
C125 C 0.7244(8) 0.1928(6) 0.5487(4) 0.142(4) Uani 1 1 d . U . . .
H12V H 0.713434 0.206400 0.513731 0.213 Uiso 1 1 calc R U . . .
H12W H 0.695910 0.241963 0.561862 0.213 Uiso 1 1 calc R U . . .
H12X H 0.695494 0.151004 0.565613 0.213 Uiso 1 1 calc R U . . .
C126 C 0.8258(9) 0.1618(7) 0.5557(4) 0.149(4) Uani 1 1 d . U . . .
H12T H 0.852729 0.106143 0.549285 0.179 Uiso 1 1 calc R U . . .
H12U H 0.837750 0.158670 0.589794 0.179 Uiso 1 1 calc R U . . .
C127 C 0.8733(8) 0.2195(6) 0.5204(4) 0.124(3) Uani 1 1 d . U . . .
H12R H 0.859388 0.222906 0.486628 0.149 Uiso 1 1 calc R U . . .
H12S H 0.844915 0.274970 0.527063 0.149 Uiso 1 1 calc R U . . .
C128 C 0.9809(9) 0.1930(7) 0.5243(4) 0.161(4) Uani 1 1 d . U . . .
H12P H 0.994106 0.196843 0.556760 0.193 Uiso 1 1 calc R U . . .
H12Q H 1.007851 0.134819 0.522394 0.193 Uiso 1 1 calc R U . . .
C129 C 1.0301(8) 0.2396(7) 0.4874(4) 0.173(5) Uani 1 1 d . U . . .
H12M H 1.005357 0.248525 0.455378 0.260 Uiso 1 1 calc R U . . .
H12N H 1.098175 0.209316 0.486681 0.260 Uiso 1 1 calc R U . . .
H12O H 1.020055 0.292533 0.495173 0.260 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.273(3) . ?
Tm1 O3 2.242(3) . ?
Tm1 C23 2.780(4) . ?
Tm1 C24 2.614(4) . ?
Tm1 C25 2.594(4) . ?
Tm1 C26 2.629(4) . ?
Tm1 C27 2.777(4) . ?
Tm1 C40 2.616(4) . ?
Tm1 C41 2.768(4) . ?
Tm1 C42 2.762(4) . ?
Tm1 C43 2.621(4) . ?
Tm1 C44 2.618(4) . ?
Tm2 O2 2.266(3) . ?
Tm2 O5 2.263(3) . ?
Tm2 O7 2.643(3) . ?
Tm2 O10 2.156(3) . ?
Tm2 C12 2.968(4) . ?
Tm2 C57 2.617(4) . ?
Tm2 C58 2.620(4) . ?
Tm2 C59 2.602(4) . ?
Tm2 C60 2.660(4) . ?
Tm2 C61 2.693(4) . ?
Tm3 O4 2.261(3) . ?
Tm3 O5 2.294(3) . ?
Tm3 O6 2.386(3) . ?
Tm3 O7 2.428(3) . ?
Tm3 O8 2.333(3) . ?
Tm3 C12 2.681(4) . ?
Tm3 C74 2.641(4) . ?
Tm3 C75 2.583(4) . ?
Tm3 C76 2.621(4) . ?
Tm3 C77 2.604(4) . ?
Tm3 C78 2.636(4) . ?
Tm4 O11 2.234(3) . ?
Tm4 O12 2.195(3) . ?
Tm4 C91 2.697(4) . ?
Tm4 C92 2.733(4) . ?
Tm4 C93 2.689(4) . ?
Tm4 C94 2.722(4) . ?
Tm4 C95 2.658(4) . ?
Tm4 C108 2.676(4) . ?
Tm4 C109 2.653(4) . ?
Tm4 C110 2.628(4) . ?
Tm4 C111 2.752(4) . ?
Tm4 C112 2.784(4) . ?
O1 C3 1.244(4) . ?
O2 C3 1.252(5) . ?
O3 C1 1.248(4) . ?
O4 C1 1.259(4) . ?
O5 C2 1.402(4) . ?
O6 C4 1.235(5) . ?
O7 C12 1.271(4) . ?
O8 C12 1.231(5) . ?
O9 C12 1.338(5) . ?
O9 C14 1.428(5) . ?
O10 C13 1.291(5) . ?
O11 C13 1.260(5) . ?
O12 C15 1.300(5) . ?
C1 C2 1.565(5) . ?
C2 C3 1.550(5) . ?
C2 C4 1.567(5) . ?
C4 C5 1.474(5) . ?
C5 C6 1.384(6) . ?
C5 C10 1.401(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(7) . ?
C8 C9 1.378(7) . ?
C8 C11 1.525(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(6) . ?
C10 H10 0.9500 . ?
C11 H11P 0.9800 . ?
C11 H11Q 0.9800 . ?
C11 H11R 0.9800 . ?
C13 C14 1.426(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.488(6) . ?
C16 C17 1.400(6) . ?
C16 C21 1.397(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(8) . ?
C19 C20 1.394(8) . ?
C19 C22 1.532(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(7) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.409(6) . ?
C23 C27 1.443(6) . ?
C23 C28 1.550(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.414(5) . ?
C25 C26 1.402(6) . ?
C25 C32 1.518(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.431(6) . ?
C27 C36 1.545(6) . ?
C28 C29 1.553(7) . ?
C28 C30 1.534(6) . ?
C28 C31 1.547(6) . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.545(5) . ?
C32 C34 1.518(6) . ?
C32 C35 1.533(5) . ?
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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.563(6) . ?
C36 C38 1.535(7) . ?
C36 C39 1.545(6) . ?
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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.430(5) . ?
C40 C44 1.406(5) . ?
C41 C42 1.439(5) . ?
C41 C45 1.564(5) . ?
C42 C43 1.415(5) . ?
C42 C49 1.535(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.407(6) . ?
C44 C53 1.519(6) . ?
C45 C46 1.538(6) . ?
C45 C47 1.540(6) . ?
C45 C48 1.545(5) . ?
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 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.537(6) . ?
C49 C51 1.549(6) . ?
C49 C52 1.545(6) . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.525(7) . ?
C53 C55 1.543(6) . ?
C53 C56 1.517(6) . ?
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 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.392(6) . ?
C57 C61 1.423(6) . ?
C58 C59 1.403(6) . ?
C58 C62 1.539(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.431(6) . ?
C60 C61 1.441(6) . ?
C60 C66 1.524(6) . ?
C61 C70 1.544(6) . ?
C62 C63 1.534(7) . ?
C62 C64 1.551(7) . ?
C62 C65 1.525(7) . ?
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 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.551(6) . ?
C66 C68 1.558(6) . ?
C66 C69 1.527(7) . ?
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 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.545(7) . ?
C70 C72 1.539(6) . ?
C70 C73 1.530(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.442(6) . ?
C74 C78 1.448(6) . ?
C74 C79 1.541(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.411(6) . ?
C76 C77 1.411(6) . ?
C76 C83 1.511(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.410(6) . ?
C78 C87 1.543(6) . ?
C79 C80 1.557(6) . ?
C79 C81 1.531(6) . ?
C79 C82 1.539(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.536(7) . ?
C83 C85 1.553(7) . ?
C83 C86 1.520(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.548(7) . ?
C87 C89 1.557(7) . ?
C87 C90 1.532(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.446(6) . ?
C91 C95 1.419(6) . ?
C91 C96 1.540(6) . ?
C92 C93 1.419(6) . ?
C92 C100 1.540(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.430(6) . ?
C94 C95 1.390(6) . ?
C94 C104 1.523(6) . ?
C95 H95 0.9500 . ?
C96 C97 1.528(6) . ?
C96 C98 1.534(6) . ?
C96 C99 1.546(6) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.542(7) . ?
C100 C102 1.544(6) . ?
C100 C103 1.522(6) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C103 H10P 0.9800 . ?
C103 H10Q 0.9800 . ?
C103 H10R 0.9800 . ?
C104 C105 1.512(6) . ?
C104 C106 1.515(6) . ?
C104 C107 1.551(6) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H108 0.9500 . ?
C108 C109 1.407(6) . ?
C108 C112 1.425(6) . ?
C109 C110 1.402(6) . ?
C109 C113 1.529(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.414(6) . ?
C111 C112 1.439(6) . ?
C111 C117 1.551(6) . ?
C112 C121 1.549(6) . ?
C113 C114 1.538(6) . ?
C113 C115 1.539(7) . ?
C113 C116 1.543(7) . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 C118 1.540(7) . ?
C117 C119 1.565(6) . ?
C117 C120 1.534(7) . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 C122 1.531(6) . ?
C121 C123 1.549(7) . ?
C121 C124 1.552(6) . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 H12V 0.9800 . ?
C125 H12W 0.9800 . ?
C125 H12X 0.9800 . ?
C125 C126 1.453(13) . ?
C126 H12T 0.9900 . ?
C126 H12U 0.9900 . ?
C126 C127 1.537(13) . ?
C127 H12R 0.9900 . ?
C127 H12S 0.9900 . ?
C127 C128 1.531(13) . ?
C128 H12P 0.9900 . ?
C128 H12Q 0.9900 . ?
C128 C129 1.453(13) . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C129 H12O 0.9800 . ?

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 C23 130.30(10) . . ?
O1 Tm1 C24 116.47(11) . . ?
O1 Tm1 C25 85.40(11) . . ?
O1 Tm1 C26 80.21(11) . . ?
O1 Tm1 C27 106.04(11) . . ?
O1 Tm1 C40 132.68(11) . . ?
O1 Tm1 C41 106.78(11) . . ?
O1 Tm1 C42 82.43(10) . . ?
O1 Tm1 C43 89.30(11) . . ?
O1 Tm1 C44 119.71(11) . . ?
O3 Tm1 O1 73.60(9) . . ?
O3 Tm1 C23 105.35(11) . . ?
O3 Tm1 C24 131.57(11) . . ?
O3 Tm1 C25 120.22(11) . . ?
O3 Tm1 C26 89.52(11) . . ?
O3 Tm1 C27 81.59(11) . . ?
O3 Tm1 C40 115.37(11) . . ?
O3 Tm1 C41 131.11(10) . . ?
O3 Tm1 C42 107.51(11) . . ?
O3 Tm1 C43 81.33(11) . . ?
O3 Tm1 C44 84.95(11) . . ?
C24 Tm1 C23 30.09(12) . . ?
C24 Tm1 C26 50.61(12) . . ?
C24 Tm1 C27 50.00(12) . . ?
C24 Tm1 C40 92.44(12) . . ?
C24 Tm1 C41 93.17(12) . . ?
C24 Tm1 C42 120.53(12) . . ?
C24 Tm1 C43 141.36(12) . . ?
C24 Tm1 C44 119.69(13) . . ?
C25 Tm1 C23 51.25(12) . . ?
C25 Tm1 C24 31.50(12) . . ?
C25 Tm1 C26 31.14(12) . . ?
C25 Tm1 C27 51.26(12) . . ?
C25 Tm1 C40 119.68(12) . . ?
C25 Tm1 C41 108.34(12) . . ?
C25 Tm1 C42 124.58(12) . . ?
C25 Tm1 C43 154.92(13) . . ?
C25 Tm1 C44 149.93(12) . . ?
C26 Tm1 C23 50.23(12) . . ?
C26 Tm1 C27 30.55(12) . . ?
C26 Tm1 C41 139.33(12) . . ?
C26 Tm1 C42 151.08(12) . . ?
C27 Tm1 C23 30.09(12) . . ?
C40 Tm1 C23 93.73(12) . . ?
C40 Tm1 C26 141.88(12) . . ?
C40 Tm1 C27 121.06(12) . . ?
C40 Tm1 C41 30.64(12) . . ?
C40 Tm1 C42 50.26(12) . . ?
C40 Tm1 C43 50.36(12) . . ?
C40 Tm1 C44 31.16(12) . . ?
C41 Tm1 C23 109.09(12) . . ?
C41 Tm1 C27 139.09(12) . . ?
C42 Tm1 C23 139.22(12) . . ?
C42 Tm1 C27 169.26(12) . . ?
C42 Tm1 C41 30.18(11) . . ?
C43 Tm1 C23 140.34(12) . . ?
C43 Tm1 C26 167.71(12) . . ?
C43 Tm1 C27 152.70(12) . . ?
C43 Tm1 C41 50.13(12) . . ?
C43 Tm1 C42 30.34(12) . . ?
C44 Tm1 C23 109.44(13) . . ?
C44 Tm1 C26 156.44(13) . . ?
C44 Tm1 C27 125.89(13) . . ?
C44 Tm1 C41 51.44(12) . . ?
C44 Tm1 C42 51.32(13) . . ?
C44 Tm1 C43 31.15(12) . . ?
O2 Tm2 O7 128.09(9) . . ?
O2 Tm2 C12 129.76(10) . . ?
O2 Tm2 C57 78.10(11) . . ?
O2 Tm2 C58 78.43(11) . . ?
O2 Tm2 C59 108.01(12) . . ?
O2 Tm2 C60 128.00(11) . . ?
O2 Tm2 C61 106.60(11) . . ?
O5 Tm2 O2 68.00(9) . . ?
O5 Tm2 O7 61.52(9) . . ?
O5 Tm2 C12 64.17(10) . . ?
O5 Tm2 C57 123.23(12) . . ?
O5 Tm2 C58 143.37(11) . . ?
O5 Tm2 C59 173.83(11) . . ?
O5 Tm2 C60 147.55(12) . . ?
O5 Tm2 C61 124.51(12) . . ?
O7 Tm2 C12 25.35(9) . . ?
O7 Tm2 C60 92.48(11) . . ?
O7 Tm2 C61 92.60(11) . . ?
O10 Tm2 O2 99.66(11) . . ?
O10 Tm2 O5 97.71(10) . . ?
O10 Tm2 O7 98.23(10) . . ?
O10 Tm2 C12 72.98(11) . . ?
O10 Tm2 C57 132.81(13) . . ?
O10 Tm2 C58 102.07(13) . . ?
O10 Tm2 C59 87.53(12) . . ?
O10 Tm2 C60 105.49(12) . . ?
O10 Tm2 C61 136.06(12) . . ?
C57 Tm2 O7 120.44(11) . . ?
C57 Tm2 C12 142.88(12) . . ?
C57 Tm2 C58 30.82(13) . . ?
C57 Tm2 C60 51.48(13) . . ?
C57 Tm2 C61 31.04(13) . . ?
C58 Tm2 O7 142.96(11) . . ?
C58 Tm2 C12 151.62(12) . . ?
C58 Tm2 C60 52.36(13) . . ?
C58 Tm2 C61 51.76(14) . . ?
C59 Tm2 O7 121.12(12) . . ?
C59 Tm2 C12 120.85(12) . . ?
C59 Tm2 C57 50.66(14) . . ?
C59 Tm2 C58 31.16(13) . . ?
C59 Tm2 C60 31.52(13) . . ?
C59 Tm2 C61 51.25(14) . . ?
C60 Tm2 C12 101.14(12) . . ?
C60 Tm2 C61 31.22(13) . . ?
C61 Tm2 C12 112.32(12) . . ?
O4 Tm3 O5 69.51(10) . . ?
O4 Tm3 O6 76.51(10) . . ?
O4 Tm3 O7 133.58(10) . . ?
O4 Tm3 O8 110.89(10) . . ?
O4 Tm3 C12 124.22(11) . . ?
O4 Tm3 C74 82.17(11) . . ?
O4 Tm3 C75 107.34(12) . . ?
O4 Tm3 C76 135.10(12) . . ?
O4 Tm3 C77 122.37(12) . . ?
O4 Tm3 C78 91.41(12) . . ?
O5 Tm3 O6 65.86(9) . . ?
O5 Tm3 O7 64.71(10) . . ?
O5 Tm3 O8 81.25(9) . . ?
O5 Tm3 C12 69.17(10) . . ?
O5 Tm3 C74 148.15(11) . . ?
O5 Tm3 C75 146.93(11) . . ?
O5 Tm3 C76 151.60(12) . . ?
O5 Tm3 C77 158.56(11) . . ?
O5 Tm3 C78 155.49(11) . . ?
O6 Tm3 O7 91.41(9) . . ?
O6 Tm3 C12 116.81(11) . . ?
O6 Tm3 C74 94.18(11) . . ?
O6 Tm3 C75 81.26(11) . . ?
O6 Tm3 C76 102.22(11) . . ?
O6 Tm3 C77 131.64(11) . . ?
O6 Tm3 C78 126.03(11) . . ?
O7 Tm3 C12 28.26(10) . . ?
O7 Tm3 C74 144.00(11) . . ?
O7 Tm3 C75 114.93(11) . . ?
O7 Tm3 C76 91.09(12) . . ?
O7 Tm3 C77 99.28(12) . . ?
O7 Tm3 C78 129.49(12) . . ?
O8 Tm3 O6 141.64(10) . . ?
O8 Tm3 O7 55.44(9) . . ?
O8 Tm3 C12 27.30(10) . . ?
O8 Tm3 C74 123.81(11) . . ?
O8 Tm3 C75 127.51(11) . . ?
O8 Tm3 C76 97.56(11) . . ?
O8 Tm3 C77 77.74(11) . . ?
O8 Tm3 C78 92.02(11) . . ?
C74 Tm3 C12 142.04(12) . . ?
C75 Tm3 C12 127.64(12) . . ?
C75 Tm3 C74 32.03(13) . . ?
C75 Tm3 C76 31.46(12) . . ?
C75 Tm3 C77 51.44(12) . . ?
C75 Tm3 C78 52.21(12) . . ?
C76 Tm3 C12 96.91(12) . . ?
C76 Tm3 C74 52.98(13) . . ?
C76 Tm3 C78 52.44(13) . . ?
C77 Tm3 C12 89.97(13) . . ?
C77 Tm3 C74 52.14(13) . . ?
C77 Tm3 C76 31.33(12) . . ?
C77 Tm3 C78 31.23(13) . . ?
C78 Tm3 C12 113.35(12) . . ?
C78 Tm3 C74 31.86(12) . . ?
O11 Tm4 C91 90.43(11) . . ?
O11 Tm4 C92 121.29(11) . . ?
O11 Tm4 C93 127.18(12) . . ?
O11 Tm4 C94 98.84(11) . . ?
O11 Tm4 C95 78.31(11) . . ?
O11 Tm4 C108 81.89(11) . . ?
O11 Tm4 C109 80.11(11) . . ?
O11 Tm4 C110 108.60(11) . . ?
O11 Tm4 C111 129.21(11) . . ?
O11 Tm4 C112 110.29(11) . . ?
O12 Tm4 O11 78.55(10) . . ?
O12 Tm4 C91 84.99(11) . . ?
O12 Tm4 C92 92.57(11) . . ?
O12 Tm4 C93 122.43(12) . . ?
O12 Tm4 C94 135.75(11) . . ?
O12 Tm4 C95 109.76(11) . . ?
O12 Tm4 C108 85.27(12) . . ?
O12 Tm4 C109 114.53(12) . . ?
O12 Tm4 C110 130.87(12) . . ?
O12 Tm4 C111 107.79(12) . . ?
O12 Tm4 C112 81.52(12) . . ?
C91 Tm4 C92 30.88(12) . . ?
C91 Tm4 C94 50.76(12) . . ?
C91 Tm4 C111 139.60(12) . . ?
C91 Tm4 C112 152.28(12) . . ?
C92 Tm4 C111 108.93(12) . . ?
C92 Tm4 C112 125.73(13) . . ?
C93 Tm4 C91 50.41(12) . . ?
C93 Tm4 C92 30.33(12) . . ?
C93 Tm4 C94 30.64(12) . . ?
C93 Tm4 C111 92.71(13) . . ?
C93 Tm4 C112 119.91(12) . . ?
C94 Tm4 C92 50.73(12) . . ?
C94 Tm4 C111 107.43(12) . . ?
C94 Tm4 C112 137.49(12) . . ?
C95 Tm4 C91 30.71(12) . . ?
C95 Tm4 C92 50.28(12) . . ?
C95 Tm4 C93 49.60(12) . . ?
C95 Tm4 C94 29.90(12) . . ?
C95 Tm4 C108 151.94(13) . . ?
C95 Tm4 C111 137.28(12) . . ?
C95 Tm4 C112 167.39(12) . . ?
C108 Tm4 C91 168.63(12) . . ?
C108 Tm4 C92 155.87(13) . . ?
C108 Tm4 C93 140.81(13) . . ?
C108 Tm4 C94 138.61(13) . . ?
C108 Tm4 C111 49.86(12) . . ?
C108 Tm4 C112 30.19(12) . . ?
C109 Tm4 C91 155.67(13) . . ?
C109 Tm4 C92 149.30(13) . . ?
C109 Tm4 C93 119.79(13) . . ?
C109 Tm4 C94 108.30(13) . . ?
C109 Tm4 C95 124.96(13) . . ?
C109 Tm4 C108 30.61(13) . . ?
C109 Tm4 C111 50.80(13) . . ?
C109 Tm4 C112 50.65(13) . . ?
C110 Tm4 C91 141.30(13) . . ?
C110 Tm4 C92 119.57(13) . . ?
C110 Tm4 C93 92.51(13) . . ?
C110 Tm4 C94 92.25(13) . . ?
C110 Tm4 C95 119.34(13) . . ?
C110 Tm4 C108 49.89(13) . . ?
C110 Tm4 C109 30.78(12) . . ?
C110 Tm4 C111 30.36(13) . . ?
C110 Tm4 C112 49.90(14) . . ?
C111 Tm4 C112 30.13(12) . . ?
C3 O1 Tm1 140.4(2) . . ?
C3 O2 Tm2 123.7(2) . . ?
C1 O3 Tm1 138.6(3) . . ?
C1 O4 Tm3 118.9(2) . . ?
Tm2 O5 Tm3 126.82(12) . . ?
C2 O5 Tm2 119.0(2) . . ?
C2 O5 Tm3 107.8(2) . . ?
C4 O6 Tm3 118.1(2) . . ?
Tm3 O7 Tm2 106.88(10) . . ?
C12 O7 Tm2 91.8(2) . . ?
C12 O7 Tm3 87.0(2) . . ?
C12 O8 Tm3 92.3(2) . . ?
C12 O9 C14 118.5(3) . . ?
C13 O10 Tm2 142.5(3) . . ?
C13 O11 Tm4 133.3(3) . . ?
C15 O12 Tm4 132.9(3) . . ?
O3 C1 O4 124.9(4) . . ?
O3 C1 C2 121.4(3) . . ?
O4 C1 C2 113.7(3) . . ?
O5 C2 C1 108.0(3) . . ?
O5 C2 C3 106.3(3) . . ?
O5 C2 C4 102.8(3) . . ?
C1 C2 C4 105.9(3) . . ?
C3 C2 C1 114.1(3) . . ?
C3 C2 C4 118.9(3) . . ?
O1 C3 O2 125.6(4) . . ?
O1 C3 C2 121.1(3) . . ?
O2 C3 C2 113.3(3) . . ?
O6 C4 C2 112.3(3) . . ?
O6 C4 C5 118.9(4) . . ?
C5 C4 C2 128.6(4) . . ?
C6 C5 C4 124.3(4) . . ?
C6 C5 C10 119.1(4) . . ?
C10 C5 C4 116.5(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(5) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C11 123.0(5) . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 C11 118.8(5) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C8 C11 H11P 109.5 . . ?
C8 C11 H11Q 109.5 . . ?
C8 C11 H11R 109.5 . . ?
H11P C11 H11Q 109.5 . . ?
H11P C11 H11R 109.5 . . ?
H11Q C11 H11R 109.5 . . ?
Tm3 C12 Tm2 92.19(10) . . ?
O7 C12 Tm2 62.9(2) . . ?
O7 C12 Tm3 64.8(2) . . ?
O7 C12 O9 111.0(3) . . ?
O8 C12 Tm2 124.5(3) . . ?
O8 C12 Tm3 60.4(2) . . ?
O8 C12 O7 124.7(4) . . ?
O8 C12 O9 124.1(3) . . ?
O9 C12 Tm2 75.3(2) . . ?
O9 C12 Tm3 167.1(3) . . ?
O10 C13 C14 117.6(4) . . ?
O11 C13 O10 120.9(4) . . ?
O11 C13 C14 121.5(4) . . ?
C13 C14 O9 112.0(4) . . ?
C15 C14 O9 119.1(4) . . ?
C15 C14 C13 128.9(4) . . ?
O12 C15 C14 121.5(4) . . ?
O12 C15 C16 117.2(4) . . ?
C14 C15 C16 121.3(4) . . ?
C17 C16 C15 122.8(4) . . ?
C21 C16 C15 119.4(4) . . ?
C21 C16 C17 117.8(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 C22 119.9(6) . . ?
C20 C19 C22 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Tm1 68.4(2) . . ?
C24 C23 C27 106.3(4) . . ?
C24 C23 C28 116.9(4) . . ?
C27 C23 Tm1 74.8(2) . . ?
C27 C23 C28 132.8(4) . . ?
C28 C23 Tm1 137.7(3) . . ?
Tm1 C24 H24 112.6 . . ?
C23 C24 Tm1 81.5(2) . . ?
C23 C24 H24 124.4 . . ?
C23 C24 C25 111.2(4) . . ?
C25 C24 Tm1 73.4(2) . . ?
C25 C24 H24 124.4 . . ?
C24 C25 Tm1 75.1(2) . . ?
C24 C25 C32 124.9(4) . . ?
C26 C25 Tm1 75.8(2) . . ?
C26 C25 C24 105.5(4) . . ?
C26 C25 C32 128.5(4) . . ?
C32 C25 Tm1 123.7(3) . . ?
Tm1 C26 H26 113.7 . . ?
C25 C26 Tm1 73.0(2) . . ?
C25 C26 H26 124.7 . . ?
C25 C26 C27 110.5(4) . . ?
C27 C26 Tm1 80.4(2) . . ?
C27 C26 H26 124.7 . . ?
C23 C27 Tm1 75.1(2) . . ?
C23 C27 C36 132.8(4) . . ?
C26 C27 Tm1 69.0(2) . . ?
C26 C27 C23 106.3(4) . . ?
C26 C27 C36 120.0(4) . . ?
C36 C27 Tm1 128.3(3) . . ?
C23 C28 C29 105.3(4) . . ?
C30 C28 C23 117.6(4) . . ?
C30 C28 C29 108.3(4) . . ?
C30 C28 C31 105.3(4) . . ?
C31 C28 C23 111.6(4) . . ?
C31 C28 C29 108.5(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 C33 107.4(3) . . ?
C25 C32 C35 111.6(3) . . ?
C34 C32 C25 111.2(3) . . ?
C34 C32 C33 109.2(3) . . ?
C34 C32 C35 108.6(4) . . ?
C35 C32 C33 108.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C36 C37 108.5(4) . . ?
C38 C36 C27 114.8(4) . . ?
C38 C36 C37 112.1(4) . . ?
C38 C36 C39 105.6(4) . . ?
C39 C36 C27 110.0(4) . . ?
C39 C36 C37 105.3(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Tm1 C40 H40 112.5 . . ?
C41 C40 Tm1 80.6(2) . . ?
C41 C40 H40 124.4 . . ?
C44 C40 Tm1 74.5(2) . . ?
C44 C40 H40 124.4 . . ?
C44 C40 C41 111.3(4) . . ?
C40 C41 Tm1 68.8(2) . . ?
C40 C41 C42 105.7(3) . . ?
C40 C41 C45 116.8(3) . . ?
C42 C41 Tm1 74.7(2) . . ?
C42 C41 C45 133.1(4) . . ?
C45 C41 Tm1 138.0(3) . . ?
C41 C42 Tm1 75.1(2) . . ?
C41 C42 C49 131.4(4) . . ?
C43 C42 Tm1 69.3(2) . . ?
C43 C42 C41 106.5(3) . . ?
C43 C42 C49 121.2(3) . . ?
C49 C42 Tm1 128.5(2) . . ?
Tm1 C43 H43 112.9 . . ?
C42 C43 Tm1 80.3(2) . . ?
C42 C43 H43 124.2 . . ?
C44 C43 Tm1 74.3(2) . . ?
C44 C43 C42 111.5(4) . . ?
C44 C43 H43 124.2 . . ?
C40 C44 Tm1 74.3(2) . . ?
C40 C44 C43 104.8(4) . . ?
C40 C44 C53 125.8(4) . . ?
C43 C44 Tm1 74.5(2) . . ?
C43 C44 C53 128.7(4) . . ?
C53 C44 Tm1 123.4(3) . . ?
C46 C45 C41 110.3(3) . . ?
C46 C45 C47 106.1(3) . . ?
C46 C45 C48 107.8(3) . . ?
C47 C45 C41 119.0(3) . . ?
C47 C45 C48 107.9(4) . . ?
C48 C45 C41 105.3(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C49 C50 115.2(3) . . ?
C42 C49 C51 111.1(4) . . ?
C42 C49 C52 109.5(3) . . ?
C50 C49 C51 105.9(3) . . ?
C50 C49 C52 109.5(4) . . ?
C52 C49 C51 105.0(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C44 C53 C54 112.1(4) . . ?
C44 C53 C55 108.1(4) . . ?
C54 C53 C55 108.0(4) . . ?
C56 C53 C44 111.2(4) . . ?
C56 C53 C54 109.2(4) . . ?
C56 C53 C55 108.1(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Tm2 C57 H57 115.1 . . ?
C58 C57 Tm2 74.7(2) . . ?
C58 C57 H57 124.5 . . ?
C58 C57 C61 111.0(4) . . ?
C61 C57 Tm2 77.4(2) . . ?
C61 C57 H57 124.5 . . ?
C57 C58 Tm2 74.5(2) . . ?
C57 C58 C59 106.1(4) . . ?
C57 C58 C62 127.6(4) . . ?
C59 C58 Tm2 73.7(2) . . ?
C59 C58 C62 125.7(4) . . ?
C62 C58 Tm2 124.1(3) . . ?
Tm2 C59 H59 115.6 . . ?
C58 C59 Tm2 75.1(2) . . ?
C58 C59 H59 124.7 . . ?
C58 C59 C60 110.6(4) . . ?
C60 C59 Tm2 76.5(2) . . ?
C60 C59 H59 124.7 . . ?
C59 C60 Tm2 72.0(2) . . ?
C59 C60 C61 105.9(4) . . ?
C59 C60 C66 118.7(4) . . ?
C61 C60 Tm2 75.7(2) . . ?
C61 C60 C66 133.7(4) . . ?
C66 C60 Tm2 127.8(3) . . ?
C57 C61 Tm2 71.5(2) . . ?
C57 C61 C60 106.3(4) . . ?
C57 C61 C70 119.8(4) . . ?
C60 C61 Tm2 73.1(2) . . ?
C60 C61 C70 133.4(4) . . ?
C70 C61 Tm2 125.7(3) . . ?
C58 C62 C64 107.9(4) . . ?
C63 C62 C58 110.8(4) . . ?
C63 C62 C64 109.9(5) . . ?
C65 C62 C58 111.0(4) . . ?
C65 C62 C63 108.9(4) . . ?
C65 C62 C64 108.3(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C60 C66 C67 107.7(4) . . ?
C60 C66 C68 111.2(4) . . ?
C60 C66 C69 115.7(4) . . ?
C67 C66 C68 105.1(4) . . ?
C69 C66 C67 110.9(4) . . ?
C69 C66 C68 105.8(4) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C70 C71 110.4(4) . . ?
C72 C70 C61 111.5(4) . . ?
C72 C70 C71 104.3(4) . . ?
C73 C70 C61 112.7(4) . . ?
C73 C70 C71 106.9(4) . . ?
C73 C70 C72 110.6(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 Tm3 71.7(2) . . ?
C75 C74 C78 105.2(4) . . ?
C75 C74 C79 117.9(4) . . ?
C78 C74 Tm3 73.9(2) . . ?
C78 C74 C79 135.8(4) . . ?
C79 C74 Tm3 127.0(3) . . ?
Tm3 C75 H75 115.2 . . ?
C74 C75 Tm3 76.2(2) . . ?
C74 C75 H75 124.7 . . ?
C76 C75 Tm3 75.8(2) . . ?
C76 C75 C74 110.7(4) . . ?
C76 C75 H75 124.7 . . ?
C75 C76 Tm3 72.8(2) . . ?
C75 C76 C77 105.8(4) . . ?
C75 C76 C83 126.6(4) . . ?
C77 C76 Tm3 73.7(2) . . ?
C77 C76 C83 127.0(4) . . ?
C83 C76 Tm3 125.7(3) . . ?
Tm3 C77 H77 116.5 . . ?
C76 C77 Tm3 75.0(2) . . ?
C76 C77 H77 124.6 . . ?
C78 C77 Tm3 75.6(2) . . ?
C78 C77 C76 110.8(4) . . ?
C78 C77 H77 124.6 . . ?
C74 C78 Tm3 74.3(2) . . ?
C74 C78 C87 132.0(4) . . ?
C77 C78 Tm3 73.1(2) . . ?
C77 C78 C74 107.5(4) . . ?
C77 C78 C87 120.4(4) . . ?
C87 C78 Tm3 121.1(3) . . ?
C74 C79 C80 105.7(4) . . ?
C81 C79 C74 111.3(4) . . ?
C81 C79 C80 108.2(4) . . ?
C81 C79 C82 106.3(4) . . ?
C82 C79 C74 116.4(4) . . ?
C82 C79 C80 108.6(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C76 C83 C84 109.6(4) . . ?
C76 C83 C85 108.4(4) . . ?
C76 C83 C86 111.9(4) . . ?
C84 C83 C85 108.8(4) . . ?
C86 C83 C84 107.9(5) . . ?
C86 C83 C85 110.3(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C78 C87 C88 110.3(4) . . ?
C78 C87 C89 109.2(4) . . ?
C88 C87 C89 107.2(4) . . ?
C90 C87 C78 112.9(3) . . ?
C90 C87 C88 111.5(4) . . ?
C90 C87 C89 105.4(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 Tm4 75.9(2) . . ?
C92 C91 C96 133.4(4) . . ?
C95 C91 Tm4 73.1(2) . . ?
C95 C91 C92 106.2(3) . . ?
C95 C91 C96 118.7(3) . . ?
C96 C91 Tm4 126.9(3) . . ?
C91 C92 Tm4 73.2(2) . . ?
C91 C92 C100 133.8(4) . . ?
C93 C92 Tm4 73.1(2) . . ?
C93 C92 C91 106.4(4) . . ?
C93 C92 C100 119.7(4) . . ?
C100 C92 Tm4 122.1(3) . . ?
Tm4 C93 H93 114.5 . . ?
C92 C93 Tm4 76.6(2) . . ?
C92 C93 H93 124.9 . . ?
C92 C93 C94 110.2(4) . . ?
C94 C93 Tm4 76.0(2) . . ?
C94 C93 H93 124.9 . . ?
C93 C94 Tm4 73.4(2) . . ?
C93 C94 C104 124.2(4) . . ?
C95 C94 Tm4 72.5(2) . . ?
C95 C94 C93 105.4(4) . . ?
C95 C94 C104 126.8(4) . . ?
C104 C94 Tm4 135.8(3) . . ?
Tm4 C95 H95 113.8 . . ?
C91 C95 Tm4 76.2(2) . . ?
C91 C95 H95 124.2 . . ?
C94 C95 Tm4 77.6(2) . . ?
C94 C95 C91 111.6(4) . . ?
C94 C95 H95 124.2 . . ?
C91 C96 C99 107.2(3) . . ?
C97 C96 C91 115.6(4) . . ?
C97 C96 C98 106.5(4) . . ?
C97 C96 C99 109.6(4) . . ?
C98 C96 C91 111.4(3) . . ?
C98 C96 C99 106.3(4) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C92 C100 C101 111.2(4) . . ?
C92 C100 C102 110.9(4) . . ?
C101 C100 C102 104.9(4) . . ?
C103 C100 C92 112.8(4) . . ?
C103 C100 C101 111.8(4) . . ?
C103 C100 C102 104.8(4) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C102 H10J 109.5 . . ?
C100 C102 H10K 109.5 . . ?
C100 C102 H10L 109.5 . . ?
H10J C102 H10K 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C100 C103 H10P 109.5 . . ?
C100 C103 H10Q 109.5 . . ?
C100 C103 H10R 109.5 . . ?
H10P C103 H10Q 109.5 . . ?
H10P C103 H10R 109.5 . . ?
H10Q C103 H10R 109.5 . . ?
C94 C104 C107 105.2(4) . . ?
C105 C104 C94 114.3(4) . . ?
C105 C104 C106 110.9(4) . . ?
C105 C104 C107 106.4(4) . . ?
C106 C104 C94 111.7(4) . . ?
C106 C104 C107 107.8(4) . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C106 H10A 109.5 . . ?
C104 C106 H10B 109.5 . . ?
C104 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C104 C107 H10M 109.5 . . ?
C104 C107 H10N 109.5 . . ?
C104 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
Tm4 C108 H108 114.3 . . ?
C109 C108 Tm4 73.8(2) . . ?
C109 C108 H108 124.7 . . ?
C109 C108 C112 110.6(4) . . ?
C112 C108 Tm4 79.1(2) . . ?
C112 C108 H108 124.7 . . ?
C108 C109 Tm4 75.6(2) . . ?
C108 C109 C113 126.3(4) . . ?
C110 C109 Tm4 73.6(2) . . ?
C110 C109 C108 105.6(4) . . ?
C110 C109 C113 126.7(4) . . ?
C113 C109 Tm4 126.4(3) . . ?
Tm4 C110 H110 112.2 . . ?
C109 C110 Tm4 75.6(2) . . ?
C109 C110 H110 124.5 . . ?
C109 C110 C111 111.0(4) . . ?
C111 C110 Tm4 79.7(3) . . ?
C111 C110 H110 124.5 . . ?
C110 C111 Tm4 70.0(2) . . ?
C110 C111 C112 106.6(4) . . ?
C110 C111 C117 117.8(4) . . ?
C112 C111 Tm4 76.2(2) . . ?
C112 C111 C117 132.2(4) . . ?
C117 C111 Tm4 134.1(3) . . ?
C108 C112 Tm4 70.7(2) . . ?
C108 C112 C111 106.1(4) . . ?
C108 C112 C121 119.6(4) . . ?
C111 C112 Tm4 73.7(2) . . ?
C111 C112 C121 133.6(4) . . ?
C121 C112 Tm4 127.7(3) . . ?
C109 C113 C114 111.2(4) . . ?
C109 C113 C115 113.4(4) . . ?
C109 C113 C116 107.4(4) . . ?
C114 C113 C115 108.8(4) . . ?
C114 C113 C116 107.4(4) . . ?
C115 C113 C116 108.5(4) . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 C116 H11M 109.5 . . ?
C113 C116 H11N 109.5 . . ?
C113 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C111 C117 C119 106.0(4) . . ?
C118 C117 C111 110.9(4) . . ?
C118 C117 C119 105.9(4) . . ?
C120 C117 C111 116.6(4) . . ?
C120 C117 C118 107.3(4) . . ?
C120 C117 C119 109.7(4) . . ?
C117 C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
C117 C118 H11I 109.5 . . ?
H11G C118 H11H 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C117 C119 H11A 109.5 . . ?
C117 C119 H11B 109.5 . . ?
C117 C119 H11C 109.5 . . ?
H11A C119 H11B 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C117 C120 H12D 109.5 . . ?
C117 C120 H12E 109.5 . . ?
C117 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C112 C121 C123 114.8(4) . . ?
C112 C121 C124 110.8(4) . . ?
C122 C121 C112 110.6(4) . . ?
C122 C121 C123 106.2(4) . . ?
C122 C121 C124 105.0(4) . . ?
C123 C121 C124 108.8(4) . . ?
C121 C122 H12G 109.5 . . ?
C121 C122 H12H 109.5 . . ?
C121 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C121 C124 H12J 109.5 . . ?
C121 C124 H12K 109.5 . . ?
C121 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
H12V C125 H12W 109.5 . . ?
H12V C125 H12X 109.5 . . ?
H12W C125 H12X 109.5 . . ?
C126 C125 H12V 109.5 . . ?
C126 C125 H12W 109.5 . . ?
C126 C125 H12X 109.5 . . ?
C125 C126 H12T 109.9 . . ?
C125 C126 H12U 109.9 . . ?
C125 C126 C127 108.9(9) . . ?
H12T C126 H12U 108.3 . . ?
C127 C126 H12T 109.9 . . ?
C127 C126 H12U 109.9 . . ?
C126 C127 H12R 108.8 . . ?
C126 C127 H12S 108.8 . . ?
H12R C127 H12S 107.7 . . ?
C128 C127 C126 113.8(10) . . ?
C128 C127 H12R 108.8 . . ?
C128 C127 H12S 108.8 . . ?
C127 C128 H12P 108.4 . . ?
C127 C128 H12Q 108.4 . . ?
H12P C128 H12Q 107.4 . . ?
C129 C128 C127 115.6(10) . . ?
C129 C128 H12P 108.4 . . ?
C129 C128 H12Q 108.4 . . ?
C128 C129 H12M 109.5 . . ?
C128 C129 H12N 109.5 . . ?
C128 C129 H12O 109.5 . . ?
H12M C129 H12N 109.5 . . ?
H12M C129 H12O 109.5 . . ?
H12N C129 H12O 109.5 . . ?

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 C3 O2 151.6(3) . . . . ?
Tm1 O1 C3 C2 -25.7(6) . . . . ?
Tm1 O3 C1 O4 -146.5(3) . . . . ?
Tm1 O3 C1 C2 36.2(6) . . . . ?
Tm1 C23 C24 C25 -68.4(3) . . . . ?
Tm1 C23 C27 C26 62.3(3) . . . . ?
Tm1 C23 C27 C36 -128.9(5) . . . . ?
Tm1 C23 C28 C29 -157.2(4) . . . . ?
Tm1 C23 C28 C30 82.1(6) . . . . ?
Tm1 C23 C28 C31 -39.8(6) . . . . ?
Tm1 C24 C25 C26 -70.3(3) . . . . ?
Tm1 C24 C25 C32 120.9(4) . . . . ?
Tm1 C25 C26 C27 -72.5(3) . . . . ?
Tm1 C25 C32 C33 161.4(3) . . . . ?
Tm1 C25 C32 C34 42.0(4) . . . . ?
Tm1 C25 C32 C35 -79.5(4) . . . . ?
Tm1 C26 C27 C23 -66.4(3) . . . . ?
Tm1 C26 C27 C36 123.1(4) . . . . ?
Tm1 C27 C36 C37 -173.7(3) . . . . ?
Tm1 C27 C36 C38 -47.4(5) . . . . ?
Tm1 C27 C36 C39 71.5(5) . . . . ?
Tm1 C40 C41 C42 66.2(3) . . . . ?
Tm1 C40 C41 C45 -134.2(3) . . . . ?
Tm1 C40 C44 C43 -68.9(3) . . . . ?
Tm1 C40 C44 C53 120.2(4) . . . . ?
Tm1 C41 C42 C43 62.7(3) . . . . ?
Tm1 C41 C42 C49 -128.7(4) . . . . ?
Tm1 C41 C45 C46 -42.8(5) . . . . ?
Tm1 C41 C45 C47 80.1(5) . . . . ?
Tm1 C41 C45 C48 -158.9(3) . . . . ?
Tm1 C42 C43 C44 68.8(3) . . . . ?
Tm1 C42 C49 C50 -45.4(5) . . . . ?
Tm1 C42 C49 C51 75.1(4) . . . . ?
Tm1 C42 C49 C52 -169.3(3) . . . . ?
Tm1 C43 C44 C40 68.7(3) . . . . ?
Tm1 C43 C44 C53 -120.7(4) . . . . ?
Tm1 C44 C53 C54 31.3(5) . . . . ?
Tm1 C44 C53 C55 150.2(3) . . . . ?
Tm1 C44 C53 C56 -91.3(4) . . . . ?
Tm2 O2 C3 O1 -162.2(3) . . . . ?
Tm2 O2 C3 C2 15.3(4) . . . . ?
Tm2 O5 C2 C1 156.7(2) . . . . ?
Tm2 O5 C2 C3 33.9(3) . . . . ?
Tm2 O5 C2 C4 -91.7(3) . . . . ?
Tm2 O7 C12 Tm3 -106.81(10) . . . . ?
Tm2 O7 C12 O8 -114.8(4) . . . . ?
Tm2 O7 C12 O9 60.0(3) . . . . ?
Tm2 O10 C13 O11 -177.5(3) . . . . ?
Tm2 O10 C13 C14 3.3(7) . . . . ?
Tm2 C57 C58 C59 -67.5(3) . . . . ?
Tm2 C57 C58 C62 121.4(4) . . . . ?
Tm2 C57 C61 C60 65.4(3) . . . . ?
Tm2 C57 C61 C70 -121.1(4) . . . . ?
Tm2 C58 C59 C60 -69.0(3) . . . . ?
Tm2 C58 C62 C63 83.7(4) . . . . ?
Tm2 C58 C62 C64 -156.0(4) . . . . ?
Tm2 C58 C62 C65 -37.4(5) . . . . ?
Tm2 C59 C60 C61 -68.7(3) . . . . ?
Tm2 C59 C60 C66 123.9(4) . . . . ?
Tm2 C60 C61 C57 -64.3(3) . . . . ?
Tm2 C60 C61 C70 123.5(5) . . . . ?
Tm2 C60 C66 C67 171.4(3) . . . . ?
Tm2 C60 C66 C68 56.7(5) . . . . ?
Tm2 C60 C66 C69 -64.0(5) . . . . ?
Tm2 C61 C70 C71 -90.7(5) . . . . ?
Tm2 C61 C70 C72 153.8(3) . . . . ?
Tm2 C61 C70 C73 28.8(6) . . . . ?
Tm3 O4 C1 O3 -173.0(3) . . . . ?
Tm3 O4 C1 C2 4.5(4) . . . . ?
Tm3 O5 C2 C1 -49.4(3) . . . . ?
Tm3 O5 C2 C3 -172.2(2) . . . . ?
Tm3 O5 C2 C4 62.2(3) . . . . ?
Tm3 O6 C4 C2 7.2(4) . . . . ?
Tm3 O6 C4 C5 -168.0(3) . . . . ?
Tm3 O7 C12 Tm2 106.81(10) . . . . ?
Tm3 O7 C12 O8 -8.0(4) . . . . ?
Tm3 O7 C12 O9 166.8(3) . . . . ?
Tm3 O8 C12 Tm2 -70.3(3) . . . . ?
Tm3 O8 C12 O7 8.3(4) . . . . ?
Tm3 O8 C12 O9 -165.8(4) . . . . ?
Tm3 C74 C75 C76 -68.7(3) . . . . ?
Tm3 C74 C78 C77 66.1(3) . . . . ?
Tm3 C74 C78 C87 -117.9(4) . . . . ?
Tm3 C74 C79 C80 -169.3(3) . . . . ?
Tm3 C74 C79 C81 -52.0(5) . . . . ?
Tm3 C74 C79 C82 70.1(5) . . . . ?
Tm3 C75 C76 C77 -66.8(3) . . . . ?
Tm3 C75 C76 C83 122.0(5) . . . . ?
Tm3 C76 C77 C78 -67.9(3) . . . . ?
Tm3 C76 C83 C84 48.0(5) . . . . ?
Tm3 C76 C83 C85 166.6(3) . . . . ?
Tm3 C76 C83 C86 -71.6(5) . . . . ?
Tm3 C77 C78 C74 -66.9(3) . . . . ?
Tm3 C77 C78 C87 116.6(4) . . . . ?
Tm3 C78 C87 C88 -157.0(3) . . . . ?
Tm3 C78 C87 C89 85.4(4) . . . . ?
Tm3 C78 C87 C90 -31.5(5) . . . . ?
Tm4 O11 C13 O10 173.2(3) . . . . ?
Tm4 O11 C13 C14 -7.6(6) . . . . ?
Tm4 O12 C15 C14 17.0(6) . . . . ?
Tm4 O12 C15 C16 -165.5(3) . . . . ?
Tm4 C91 C92 C93 -66.1(3) . . . . ?
Tm4 C91 C92 C100 118.6(5) . . . . ?
Tm4 C91 C95 C94 70.4(3) . . . . ?
Tm4 C91 C96 C97 -58.8(5) . . . . ?
Tm4 C91 C96 C98 62.9(5) . . . . ?
Tm4 C91 C96 C99 178.7(3) . . . . ?
Tm4 C92 C93 C94 -69.3(3) . . . . ?
Tm4 C92 C100 C101 18.8(5) . . . . ?
Tm4 C92 C100 C102 -97.5(4) . . . . ?
Tm4 C92 C100 C103 145.3(3) . . . . ?
Tm4 C93 C94 C95 -65.9(3) . . . . ?
Tm4 C93 C94 C104 134.6(4) . . . . ?
Tm4 C94 C95 C91 -69.5(3) . . . . ?
Tm4 C94 C104 C105 47.7(6) . . . . ?
Tm4 C94 C104 C106 -79.1(5) . . . . ?
Tm4 C94 C104 C107 164.1(3) . . . . ?
Tm4 C108 C109 C110 -68.1(3) . . . . ?
Tm4 C108 C109 C113 124.9(4) . . . . ?
Tm4 C108 C112 C111 65.8(3) . . . . ?
Tm4 C108 C112 C121 -123.1(4) . . . . ?
Tm4 C109 C110 C111 -72.7(3) . . . . ?
Tm4 C109 C113 C114 91.6(4) . . . . ?
Tm4 C109 C113 C115 -31.3(5) . . . . ?
Tm4 C109 C113 C116 -151.2(4) . . . . ?
Tm4 C110 C111 C112 -68.0(3) . . . . ?
Tm4 C110 C111 C117 130.2(4) . . . . ?
Tm4 C111 C112 C108 -63.8(3) . . . . ?
Tm4 C111 C112 C121 126.9(5) . . . . ?
Tm4 C111 C117 C118 50.8(6) . . . . ?
Tm4 C111 C117 C119 165.3(3) . . . . ?
Tm4 C111 C117 C120 -72.3(6) . . . . ?
Tm4 C112 C121 C122 -80.6(5) . . . . ?
Tm4 C112 C121 C123 39.6(5) . . . . ?
Tm4 C112 C121 C124 163.4(3) . . . . ?
O3 C1 C2 O5 -151.2(3) . . . . ?
O3 C1 C2 C3 -33.3(5) . . . . ?
O3 C1 C2 C4 99.3(4) . . . . ?
O4 C1 C2 O5 31.2(4) . . . . ?
O4 C1 C2 C3 149.1(3) . . . . ?
O4 C1 C2 C4 -78.3(4) . . . . ?
O5 C2 C3 O1 147.2(3) . . . . ?
O5 C2 C3 O2 -30.5(4) . . . . ?
O5 C2 C4 O6 -45.4(4) . . . . ?
O5 C2 C4 C5 129.3(4) . . . . ?
O6 C4 C5 C6 164.3(4) . . . . ?
O6 C4 C5 C10 -11.7(6) . . . . ?
O9 C14 C15 O12 179.4(4) . . . . ?
O9 C14 C15 C16 1.9(6) . . . . ?
O10 C13 C14 O9 -4.8(5) . . . . ?
O10 C13 C14 C15 173.7(4) . . . . ?
O11 C13 C14 O9 176.0(3) . . . . ?
O11 C13 C14 C15 -5.5(7) . . . . ?
O12 C15 C16 C17 141.9(4) . . . . ?
O12 C15 C16 C21 -37.9(6) . . . . ?
C1 C2 C3 O1 28.3(5) . . . . ?
C1 C2 C3 O2 -149.4(3) . . . . ?
C1 C2 C4 O6 67.8(4) . . . . ?
C1 C2 C4 C5 -117.6(4) . . . . ?
C2 C4 C5 C6 -10.1(7) . . . . ?
C2 C4 C5 C10 173.9(4) . . . . ?
C3 C2 C4 O6 -162.4(3) . . . . ?
C3 C2 C4 C5 12.3(6) . . . . ?
C4 C2 C3 O1 -97.7(4) . . . . ?
C4 C2 C3 O2 84.6(4) . . . . ?
C4 C5 C6 C7 -174.5(4) . . . . ?
C4 C5 C10 C9 175.5(4) . . . . ?
C5 C6 C7 C8 -1.2(8) . . . . ?
C6 C5 C10 C9 -0.7(7) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C6 C7 C8 C11 -178.7(5) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C8 C9 C10 C5 -0.3(8) . . . . ?
C10 C5 C6 C7 1.5(7) . . . . ?
C11 C8 C9 C10 179.5(5) . . . . ?
C12 O9 C14 C13 91.2(5) . . . . ?
C12 O9 C14 C15 -87.4(5) . . . . ?
C13 C14 C15 O12 1.0(7) . . . . ?
C13 C14 C15 C16 -176.5(4) . . . . ?
C14 O9 C12 Tm2 -106.1(3) . . . . ?
C14 O9 C12 Tm3 -90.7(13) . . . . ?
C14 O9 C12 O7 -158.8(4) . . . . ?
C14 O9 C12 O8 16.0(6) . . . . ?
C14 C15 C16 C17 -40.6(7) . . . . ?
C14 C15 C16 C21 139.6(5) . . . . ?
C15 C16 C17 C18 177.7(4) . . . . ?
C15 C16 C21 C20 -177.1(5) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C17 C16 C21 C20 3.0(7) . . . . ?
C17 C18 C19 C20 2.6(8) . . . . ?
C17 C18 C19 C22 -178.8(5) . . . . ?
C18 C19 C20 C21 -2.0(9) . . . . ?
C19 C20 C21 C16 -0.9(8) . . . . ?
C21 C16 C17 C18 -2.5(7) . . . . ?
C22 C19 C20 C21 179.5(6) . . . . ?
C23 C24 C25 Tm1 73.7(3) . . . . ?
C23 C24 C25 C26 3.3(5) . . . . ?
C23 C24 C25 C32 -165.5(4) . . . . ?
C23 C27 C36 C37 -67.2(6) . . . . ?
C23 C27 C36 C38 59.1(6) . . . . ?
C23 C27 C36 C39 178.1(4) . . . . ?
C24 C23 C27 Tm1 -61.6(3) . . . . ?
C24 C23 C27 C26 0.8(4) . . . . ?
C24 C23 C27 C36 169.5(4) . . . . ?
C24 C23 C28 C29 -70.4(5) . . . . ?
C24 C23 C28 C30 169.0(4) . . . . ?
C24 C23 C28 C31 47.1(5) . . . . ?
C24 C25 C26 Tm1 69.8(3) . . . . ?
C24 C25 C26 C27 -2.8(4) . . . . ?
C24 C25 C32 C33 66.4(5) . . . . ?
C24 C25 C32 C34 -53.0(5) . . . . ?
C24 C25 C32 C35 -174.4(4) . . . . ?
C25 C26 C27 Tm1 67.7(3) . . . . ?
C25 C26 C27 C23 1.3(5) . . . . ?
C25 C26 C27 C36 -169.2(4) . . . . ?
C26 C25 C32 C33 -99.7(5) . . . . ?
C26 C25 C32 C34 140.9(4) . . . . ?
C26 C25 C32 C35 19.4(6) . . . . ?
C26 C27 C36 C37 100.3(5) . . . . ?
C26 C27 C36 C38 -133.3(4) . . . . ?
C26 C27 C36 C39 -14.4(6) . . . . ?
C27 C23 C24 Tm1 65.9(3) . . . . ?
C27 C23 C24 C25 -2.6(5) . . . . ?
C27 C23 C28 C29 83.6(6) . . . . ?
C27 C23 C28 C30 -37.1(7) . . . . ?
C27 C23 C28 C31 -158.9(5) . . . . ?
C28 C23 C24 Tm1 -133.8(3) . . . . ?
C28 C23 C24 C25 157.8(4) . . . . ?
C28 C23 C27 Tm1 142.5(5) . . . . ?
C28 C23 C27 C26 -155.1(4) . . . . ?
C28 C23 C27 C36 13.6(8) . . . . ?
C32 C25 C26 Tm1 -122.0(4) . . . . ?
C32 C25 C26 C27 165.5(4) . . . . ?
C40 C41 C42 Tm1 -62.2(3) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C40 C41 C42 C49 169.1(4) . . . . ?
C40 C41 C45 C46 44.7(5) . . . . ?
C40 C41 C45 C47 167.5(4) . . . . ?
C40 C41 C45 C48 -71.4(4) . . . . ?
C40 C44 C53 C54 -63.1(6) . . . . ?
C40 C44 C53 C55 55.8(6) . . . . ?
C40 C44 C53 C56 174.4(4) . . . . ?
C41 C40 C44 Tm1 73.1(3) . . . . ?
C41 C40 C44 C43 4.2(4) . . . . ?
C41 C40 C44 C53 -166.7(4) . . . . ?
C41 C42 C43 Tm1 -66.6(3) . . . . ?
C41 C42 C43 C44 2.2(4) . . . . ?
C41 C42 C49 C50 60.0(6) . . . . ?
C41 C42 C49 C51 -179.5(4) . . . . ?
C41 C42 C49 C52 -63.9(5) . . . . ?
C42 C41 C45 C46 -162.6(4) . . . . ?
C42 C41 C45 C47 -39.7(6) . . . . ?
C42 C41 C45 C48 81.3(5) . . . . ?
C42 C43 C44 Tm1 -72.6(3) . . . . ?
C42 C43 C44 C40 -3.9(4) . . . . ?
C42 C43 C44 C53 166.7(4) . . . . ?
C43 C42 C49 C50 -132.8(4) . . . . ?
C43 C42 C49 C51 -12.3(5) . . . . ?
C43 C42 C49 C52 103.3(4) . . . . ?
C43 C44 C53 C54 128.1(5) . . . . ?
C43 C44 C53 C55 -113.0(5) . . . . ?
C43 C44 C53 C56 5.6(6) . . . . ?
C44 C40 C41 Tm1 -69.2(3) . . . . ?
C44 C40 C41 C42 -3.0(4) . . . . ?
C44 C40 C41 C45 156.6(3) . . . . ?
C45 C41 C42 Tm1 143.0(4) . . . . ?
C45 C41 C42 C43 -154.4(4) . . . . ?
C45 C41 C42 C49 14.2(7) . . . . ?
C49 C42 C43 Tm1 123.4(3) . . . . ?
C49 C42 C43 C44 -167.9(3) . . . . ?
C57 C58 C59 Tm2 68.0(3) . . . . ?
C57 C58 C59 C60 -1.0(5) . . . . ?
C57 C58 C62 C63 -12.8(6) . . . . ?
C57 C58 C62 C64 107.5(6) . . . . ?
C57 C58 C62 C65 -134.0(5) . . . . ?
C57 C61 C70 C71 -2.8(6) . . . . ?
C57 C61 C70 C72 -118.4(5) . . . . ?
C57 C61 C70 C73 116.6(5) . . . . ?
C58 C57 C61 Tm2 -68.0(3) . . . . ?
C58 C57 C61 C60 -2.6(5) . . . . ?
C58 C57 C61 C70 170.9(4) . . . . ?
C58 C59 C60 Tm2 68.1(3) . . . . ?
C58 C59 C60 C61 -0.6(5) . . . . ?
C58 C59 C60 C66 -168.0(4) . . . . ?
C59 C58 C62 C63 177.7(4) . . . . ?
C59 C58 C62 C64 -61.9(6) . . . . ?
C59 C58 C62 C65 56.6(6) . . . . ?
C59 C60 C61 Tm2 66.2(3) . . . . ?
C59 C60 C61 C57 1.9(5) . . . . ?
C59 C60 C61 C70 -170.3(5) . . . . ?
C59 C60 C66 C67 82.5(5) . . . . ?
C59 C60 C66 C68 -32.2(6) . . . . ?
C59 C60 C66 C69 -152.8(4) . . . . ?
C60 C61 C70 C71 168.5(5) . . . . ?
C60 C61 C70 C72 53.0(7) . . . . ?
C60 C61 C70 C73 -72.0(7) . . . . ?
C61 C57 C58 Tm2 69.7(3) . . . . ?
C61 C57 C58 C59 2.2(5) . . . . ?
C61 C57 C58 C62 -168.9(4) . . . . ?
C61 C60 C66 C67 -80.6(6) . . . . ?
C61 C60 C66 C68 164.7(5) . . . . ?
C61 C60 C66 C69 44.0(7) . . . . ?
C62 C58 C59 Tm2 -120.7(4) . . . . ?
C62 C58 C59 C60 170.4(4) . . . . ?
C66 C60 C61 Tm2 -129.1(5) . . . . ?
C66 C60 C61 C57 166.6(5) . . . . ?
C66 C60 C61 C70 -5.6(9) . . . . ?
C74 C75 C76 Tm3 69.0(3) . . . . ?
C74 C75 C76 C77 2.2(5) . . . . ?
C74 C75 C76 C83 -169.0(4) . . . . ?
C74 C78 C87 C88 -60.3(6) . . . . ?
C74 C78 C87 C89 -177.8(4) . . . . ?
C74 C78 C87 C90 65.2(6) . . . . ?
C75 C74 C78 Tm3 -65.4(3) . . . . ?
C75 C74 C78 C77 0.8(4) . . . . ?
C75 C74 C78 C87 176.7(4) . . . . ?
C75 C74 C79 C80 -81.8(5) . . . . ?
C75 C74 C79 C81 35.5(5) . . . . ?
C75 C74 C79 C82 157.6(4) . . . . ?
C75 C76 C77 Tm3 66.2(3) . . . . ?
C75 C76 C77 C78 -1.7(5) . . . . ?
C75 C76 C83 C84 -46.4(6) . . . . ?
C75 C76 C83 C85 72.1(6) . . . . ?
C75 C76 C83 C86 -166.0(5) . . . . ?
C76 C77 C78 Tm3 67.5(3) . . . . ?
C76 C77 C78 C74 0.6(5) . . . . ?
C76 C77 C78 C87 -175.9(4) . . . . ?
C77 C76 C83 C84 144.2(5) . . . . ?
C77 C76 C83 C85 -97.2(5) . . . . ?
C77 C76 C83 C86 24.6(7) . . . . ?
C77 C78 C87 C88 115.3(5) . . . . ?
C77 C78 C87 C89 -2.3(5) . . . . ?
C77 C78 C87 C90 -119.3(5) . . . . ?
C78 C74 C75 Tm3 66.9(3) . . . . ?
C78 C74 C75 C76 -1.9(5) . . . . ?
C78 C74 C79 C80 84.7(6) . . . . ?
C78 C74 C79 C81 -158.0(5) . . . . ?
C78 C74 C79 C82 -35.9(7) . . . . ?
C79 C74 C75 Tm3 -122.9(3) . . . . ?
C79 C74 C75 C76 168.4(4) . . . . ?
C79 C74 C78 Tm3 127.0(5) . . . . ?
C79 C74 C78 C77 -166.9(4) . . . . ?
C79 C74 C78 C87 9.1(8) . . . . ?
C83 C76 C77 Tm3 -122.7(5) . . . . ?
C83 C76 C77 C78 169.4(4) . . . . ?
C91 C92 C93 Tm4 66.2(3) . . . . ?
C91 C92 C93 C94 -3.1(5) . . . . ?
C91 C92 C100 C101 -78.5(6) . . . . ?
C91 C92 C100 C102 165.1(5) . . . . ?
C91 C92 C100 C103 48.0(7) . . . . ?
C92 C91 C95 Tm4 -69.3(3) . . . . ?
C92 C91 C95 C94 1.1(5) . . . . ?
C92 C91 C96 C97 48.2(6) . . . . ?
C92 C91 C96 C98 169.8(4) . . . . ?
C92 C91 C96 C99 -74.4(6) . . . . ?
C92 C93 C94 Tm4 69.7(3) . . . . ?
C92 C93 C94 C95 3.7(5) . . . . ?
C92 C93 C94 C104 -155.8(4) . . . . ?
C93 C92 C100 C101 106.6(5) . . . . ?
C93 C92 C100 C102 -9.7(6) . . . . ?
C93 C92 C100 C103 -126.9(4) . . . . ?
C93 C94 C95 Tm4 66.6(3) . . . . ?
C93 C94 C95 C91 -2.9(5) . . . . ?
C93 C94 C104 C105 -53.9(6) . . . . ?
C93 C94 C104 C106 179.2(4) . . . . ?
C93 C94 C104 C107 62.5(5) . . . . ?
C95 C91 C92 Tm4 67.4(3) . . . . ?
C95 C91 C92 C93 1.3(4) . . . . ?
C95 C91 C92 C100 -174.0(4) . . . . ?
C95 C91 C96 C97 -148.6(4) . . . . ?
C95 C91 C96 C98 -26.9(5) . . . . ?
C95 C91 C96 C99 88.9(4) . . . . ?
C95 C94 C104 C105 151.0(4) . . . . ?
C95 C94 C104 C106 24.2(6) . . . . ?
C95 C94 C104 C107 -92.6(5) . . . . ?
C96 C91 C92 Tm4 -127.9(5) . . . . ?
C96 C91 C92 C93 166.0(4) . . . . ?
C96 C91 C92 C100 -9.3(8) . . . . ?
C96 C91 C95 Tm4 123.3(3) . . . . ?
C96 C91 C95 C94 -166.3(3) . . . . ?
C100 C92 C93 Tm4 -117.7(4) . . . . ?
C100 C92 C93 C94 173.0(4) . . . . ?
C104 C94 C95 Tm4 -134.6(4) . . . . ?
C104 C94 C95 C91 155.9(4) . . . . ?
C108 C109 C110 Tm4 69.4(3) . . . . ?
C108 C109 C110 C111 -3.3(5) . . . . ?
C108 C109 C113 C114 -7.5(6) . . . . ?
C108 C109 C113 C115 -130.5(5) . . . . ?
C108 C109 C113 C116 109.7(5) . . . . ?
C108 C112 C121 C122 7.0(6) . . . . ?
C108 C112 C121 C123 127.2(4) . . . . ?
C108 C112 C121 C124 -109.0(5) . . . . ?
C109 C108 C112 Tm4 -67.9(3) . . . . ?
C109 C108 C112 C111 -2.1(5) . . . . ?
C109 C108 C112 C121 169.0(4) . . . . ?
C109 C110 C111 Tm4 70.1(3) . . . . ?
C109 C110 C111 C112 2.0(5) . . . . ?
C109 C110 C111 C117 -159.7(4) . . . . ?
C110 C109 C113 C114 -171.9(4) . . . . ?
C110 C109 C113 C115 65.2(6) . . . . ?
C110 C109 C113 C116 -54.7(6) . . . . ?
C110 C111 C112 Tm4 63.8(3) . . . . ?
C110 C111 C112 C108 0.1(5) . . . . ?
C110 C111 C112 C121 -169.3(5) . . . . ?
C110 C111 C117 C118 -37.6(6) . . . . ?
C110 C111 C117 C119 76.9(5) . . . . ?
C110 C111 C117 C120 -160.7(4) . . . . ?
C111 C112 C121 C122 175.2(5) . . . . ?
C111 C112 C121 C123 -64.6(7) . . . . ?
C111 C112 C121 C124 59.2(7) . . . . ?
C112 C108 C109 Tm4 71.3(3) . . . . ?
C112 C108 C109 C110 3.3(5) . . . . ?
C112 C108 C109 C113 -163.8(4) . . . . ?
C112 C111 C117 C118 166.3(5) . . . . ?
C112 C111 C117 C119 -79.2(6) . . . . ?
C112 C111 C117 C120 43.1(7) . . . . ?
C113 C109 C110 Tm4 -123.6(4) . . . . ?
C113 C109 C110 C111 163.7(4) . . . . ?
C117 C111 C112 Tm4 -138.1(5) . . . . ?
C117 C111 C112 C108 158.1(5) . . . . ?
C117 C111 C112 C121 -11.2(8) . . . . ?
C125 C126 C127 C128 -179.7(9) . . . . ?
C126 C127 C128 C129 172.2(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 538 electrons were 
found in a volume of 1207Å³ in 1 void per unit cell. 
This is consistent with the presence of 6[C5H12] 
per Asymmetric Unit which account for 504 electrons per unit cell. 
;
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 0.000 0.788 -0.788 1206.9 538.0 '12 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# ===END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2118421'
loop_
_audit_author_name
_audit_author_address
'Thomas Simler'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H116 O5 Tm2, 0.05[C5H12], 0.4[C5H12]'
_chemical_formula_sum            'C74.25 H121.40 O5 Tm2'
_chemical_formula_weight         1431.97
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5960(13)
_cell_length_b                   17.174(2)
_cell_length_c                   21.404(3)
_cell_angle_alpha                98.599(4)
_cell_angle_beta                 99.006(4)
_cell_angle_gamma                106.877(4)
_cell_volume                     3602.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.312
_cell_measurement_theta_min      2.187
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.435
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1490
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12338
_reflns_number_total             16616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         4.554
_refine_diff_density_min         -2.909
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.043
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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.
;
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 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
