#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:18:19 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574802.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574802
loop_
_publ_author_name
'Sun, Ruikang'
'Zhang, Pei'
'Yan, Yong'
'Zhu, Jie'
'Chen, Qirui'
'Yang, Chi'
'Lin, Aijun'
'Li, Xuanyi'
'Gao, Shang'
'Yao, Hequan'
_publ_section_title
;
 Single-carbon-atom transfer to para-quinone methides from
 TMSCF₂Br.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12324
_journal_page_last               12331
_journal_paper_doi               10.1039/d5sc03234b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C29 H40 O4'
_chemical_formula_sum            'C29 H40 O4'
_chemical_formula_weight         452.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-18
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-18 deposited with the CCDC.	2025-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.188(2)
_cell_angle_beta                 102.380(2)
_cell_angle_gamma                104.147(2)
_cell_formula_units_Z            4
_cell_length_a                   10.6394(6)
_cell_length_b                   10.7112(6)
_cell_length_c                   23.9695(13)
_cell_measurement_reflns_used    5302
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.352
_cell_measurement_theta_min      2.195
_cell_volume                     2582.7(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1508
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_number            10326
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         1.964
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.5236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0924 before and 0.0591 after correction.
 
For component 2:
 wR2(int) was 0.1476 before and 0.0673 after correction.
 The Ratio of minimum to maximum transmission is 0.74.

Final HKLF 4 output contains 34364 reflections, Rint = 0.0678
 (16816 with I > 3sig(I), Rint = 0.0559)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1206P)²+1.8926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6371
_reflns_number_total             10326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03234b2.cif
_cod_data_source_block           mo_20240958_0m_4
_cod_depositor_comments          'Adding full bibliography for 1574802.cif.'
_cod_database_code               1574802
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.989
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C8(H8), C12(H12), C42(H42), C46(H46), C44(H44)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C57(H57A,H57B)
2.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C41(H41), C6(H6), C26(H26), C48(H48), C14(H14), C18(H18), C49(H49),
 C17(H17), C52(H52), C16(H16), C51(H51), C50(H50), C15(H15)
2.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C61(H61A,H61B,H61C), C33(H33A,H33B,H33C), C19(H19A,H19B,
 H19C), C25(H25A,H25B,H25C), C1(H1A,H1B,H1C), C63(H63A,H63B,H63C), C32(H32A,
 H32B,H32C), C28(H28A,H28B,H28C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C),
 C30(H30A,H30B,H30C), C65(H65A,H65B,H65C), C29(H29A,H29B,H29C), C59(H59A,H59B,
 H59C), C34(H34A,H34B,H34C), C24(H24A,H24B,H24C), C58(H58A,H58B,H58C)
2.e Idealised tetrahedral OH refined as rotating group:
 O31(H31), O64(H64)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O9 O 0.4656(2) 0.7199(2) 0.27882(9) 0.0313(5) Uani 1 1 d . . . . .
O31 O 0.3513(2) 1.1594(2) 0.42246(10) 0.0331(5) Uani 1 1 d . . . . .
H31 H 0.384275 1.227446 0.407918 0.050 Uiso 1 1 calc R U . . .
O64 O 0.6502(2) 0.7348(2) 0.07733(10) 0.0324(5) Uani 1 1 d . . . . .
H64 H 0.604897 0.780081 0.088363 0.049 Uiso 1 1 calc R U . . .
O22 O 0.5163(2) 0.6450(2) 0.39520(9) 0.0313(5) Uani 1 1 d . . . . .
O56 O 0.4816(2) 0.1391(2) 0.10533(10) 0.0351(6) Uani 1 1 d . . . . .
O21 O 0.4387(3) 0.4364(2) 0.40740(10) 0.0416(6) Uani 1 1 d . . . . .
O55 O 0.5587(3) -0.0337(2) 0.09278(10) 0.0430(6) Uani 1 1 d . . . . .
O43 O 0.5370(2) 0.2425(2) 0.22130(10) 0.0391(6) Uani 1 1 d . . . . .
C38 C 0.5298(3) 0.5438(3) 0.11576(12) 0.0220(6) Uani 1 1 d . . . . .
C3 C 0.4712(3) 1.0256(3) 0.38426(13) 0.0237(7) Uani 1 1 d . . . . .
C37 C 0.6497(3) 0.6291(3) 0.11041(13) 0.0246(7) Uani 1 1 d . . . . .
C4 C 0.3504(3) 1.0529(3) 0.38850(13) 0.0250(7) Uani 1 1 d . . . . .
C39 C 0.5380(3) 0.4359(3) 0.14754(13) 0.0258(7) Uani 1 1 d . . . . .
H39 H 0.458324 0.375677 0.150823 0.031 Uiso 1 1 calc R U . . .
C36 C 0.7746(3) 0.6070(3) 0.13607(13) 0.0268(7) Uani 1 1 d . . . . .
C5 C 0.2259(3) 0.9708(3) 0.36335(13) 0.0269(7) Uani 1 1 d . . . . .
C20 C 0.4504(3) 0.5259(3) 0.37629(14) 0.0287(7) Uani 1 1 d . . . . .
C41 C 0.7753(3) 0.5007(3) 0.16828(13) 0.0286(7) Uani 1 1 d . . . . .
H41 H 0.858176 0.485995 0.186971 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2261(3) 0.8646(3) 0.32987(13) 0.0277(7) Uani 1 1 d . . . . .
H6 H 0.143342 0.810756 0.310178 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3421(3) 0.8340(3) 0.32404(13) 0.0251(7) Uani 1 1 d . . . . .
C10 C 0.4806(3) 0.5907(3) 0.27660(13) 0.0279(7) Uani 1 1 d . . . . .
H10 H 0.445511 0.555261 0.236075 0.033 Uiso 1 1 calc R U . . .
C54 C 0.5478(3) 0.0499(3) 0.12360(14) 0.0295(7) Uani 1 1 d . . . . .
C8 C 0.3347(3) 0.7208(3) 0.28491(13) 0.0262(7) Uani 1 1 d . . . . .
H8 H 0.284012 0.735468 0.246313 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3878(3) 0.5136(3) 0.31268(13) 0.0282(7) Uani 1 1 d . . . . .
C12 C 0.2703(3) 0.5796(3) 0.29882(13) 0.0276(7) Uani 1 1 d . . . . .
H12 H 0.215070 0.537432 0.261286 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6094(3) 1.1126(3) 0.41302(13) 0.0272(7) Uani 1 1 d . . . . .
C26 C 0.4625(3) 0.9151(3) 0.35135(12) 0.0243(7) Uani 1 1 d . . . . .
H26 H 0.542299 0.894504 0.347513 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6589(3) 0.4144(3) 0.17435(13) 0.0267(7) Uani 1 1 d . . . . .
C60 C 0.3919(3) 0.5632(3) 0.08697(14) 0.0293(7) Uani 1 1 d . . . . .
C13 C 0.1760(3) 0.5559(3) 0.33931(13) 0.0282(7) Uani 1 1 d . . . . .
C42 C 0.6667(3) 0.3053(3) 0.21402(13) 0.0297(7) Uani 1 1 d . . . . .
H42 H 0.718483 0.346177 0.252299 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7312(3) 0.1946(3) 0.20057(14) 0.0324(8) Uani 1 1 d . . . . .
H46 H 0.787483 0.180975 0.238042 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6132(3) 0.0718(3) 0.18777(14) 0.0333(8) Uani 1 1 d . . . . .
C48 C 0.7887(3) 0.2462(3) 0.10352(14) 0.0342(8) Uani 1 1 d . . . . .
H48 H 0.705459 0.266110 0.090468 0.041 Uiso 1 1 calc R U . . .
C47 C 0.8237(3) 0.2138(3) 0.15899(15) 0.0324(7) Uani 1 1 d . . . . .
C14 C 0.0512(3) 0.4722(3) 0.31975(15) 0.0378(8) Uani 1 1 d . . . . .
H14 H 0.027057 0.434919 0.281745 0.045 Uiso 1 1 calc R U . . .
C53 C 0.6588(4) -0.0486(3) 0.20787(15) 0.0365(8) Uani 1 1 d . . . . .
H53A H 0.581252 -0.122592 0.203167 0.055 Uiso 1 1 calc R U . . .
H53B H 0.704673 -0.034671 0.248297 0.055 Uiso 1 1 calc R U . . .
H53C H 0.719492 -0.065795 0.185024 0.055 Uiso 1 1 calc R U . . .
C61 C 0.2793(3) 0.4512(3) 0.09672(16) 0.0375(8) Uani 1 1 d . . . . .
H61A H 0.288468 0.370551 0.080618 0.056 Uiso 1 1 calc R U . . .
H61B H 0.193502 0.466494 0.077912 0.056 Uiso 1 1 calc R U . . .
H61C H 0.283966 0.445045 0.137858 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2078(3) 0.6105(3) 0.39464(14) 0.0326(7) Uani 1 1 d . . . . .
H18 H 0.292119 0.668725 0.408708 0.039 Uiso 1 1 calc R U . . .
C33 C 0.7222(3) 1.0550(3) 0.40288(16) 0.0372(8) Uani 1 1 d . . . . .
H33A H 0.713107 0.969952 0.418796 0.056 Uiso 1 1 calc R U . . .
H33B H 0.808111 1.112077 0.421691 0.056 Uiso 1 1 calc R U . . .
H33C H 0.717297 1.046414 0.361705 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3420(4) 0.3708(3) 0.29231(16) 0.0382(8) Uani 1 1 d . . . . .
H19A H 0.419213 0.334147 0.297351 0.057 Uiso 1 1 calc R U . . .
H19B H 0.297031 0.362405 0.251759 0.057 Uiso 1 1 calc R U . . .
H19C H 0.280271 0.324597 0.314770 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6258(3) 0.5946(4) 0.29184(16) 0.0406(9) Uani 1 1 d . . . . .
H25A H 0.668714 0.636517 0.262076 0.061 Uiso 1 1 calc R U . . .
H25B H 0.636738 0.506490 0.294809 0.061 Uiso 1 1 calc R U . . .
H25C H 0.666833 0.643433 0.328587 0.061 Uiso 1 1 calc R U . . .
C44 C 0.5233(4) 0.1076(3) 0.22442(15) 0.0368(8) Uani 1 1 d . . . . .
H44 H 0.559814 0.091336 0.265010 0.044 Uiso 1 1 calc R U . . .
C1 C 0.6324(3) 1.2459(3) 0.38842(17) 0.0409(9) Uani 1 1 d . . . . .
H1A H 0.616137 1.236082 0.346628 0.061 Uiso 1 1 calc R U . . .
H1B H 0.724301 1.294751 0.403786 0.061 Uiso 1 1 calc R U . . .
H1C H 0.571352 1.292196 0.399083 0.061 Uiso 1 1 calc R U . . .
C63 C 0.3690(3) 0.6852(3) 0.11278(17) 0.0392(8) Uani 1 1 d . . . . .
H63A H 0.377561 0.678642 0.154126 0.059 Uiso 1 1 calc R U . . .
H63B H 0.279702 0.693621 0.095134 0.059 Uiso 1 1 calc R U . . .
H63C H 0.435288 0.760995 0.105526 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0940(3) 0.9938(3) 0.37207(14) 0.0309(7) Uani 1 1 d . . . . .
C49 C 0.8725(4) 0.2504(3) 0.06608(16) 0.0404(9) Uani 1 1 d . . . . .
H49 H 0.846858 0.274323 0.027989 0.048 Uiso 1 1 calc R U . . .
C35 C 0.9074(3) 0.6973(3) 0.12786(14) 0.0331(8) Uani 1 1 d . . . . .
C32 C 0.6246(3) 1.1263(4) 0.47808(15) 0.0392(8) Uani 1 1 d . . . . .
H32A H 0.552902 1.160722 0.486423 0.059 Uiso 1 1 calc R U . . .
H32B H 0.710617 1.185335 0.495254 0.059 Uiso 1 1 calc R U . . .
H32C H 0.620039 1.041654 0.494076 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5795(4) 0.6684(4) 0.45632(14) 0.0395(8) Uani 1 1 d . . . . .
H23A H 0.521595 0.614118 0.478884 0.047 Uiso 1 1 calc R U . . .
H23B H 0.590528 0.759848 0.468012 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1175(3) 0.5809(3) 0.42966(15) 0.0387(8) Uani 1 1 d . . . . .
H17 H 0.140539 0.618741 0.467538 0.046 Uiso 1 1 calc R U . . .
C57 C 0.4178(4) 0.1297(4) 0.04522(15) 0.0428(9) Uani 1 1 d . . . . .
H57A H 0.473494 0.099589 0.022574 0.051 Uiso 1 1 calc R U . . .
H57B H 0.409544 0.216034 0.032961 0.051 Uiso 1 1 calc R U . . .
C52 C 0.9463(3) 0.1852(4) 0.17715(17) 0.0416(9) Uani 1 1 d . . . . .
H52 H 0.972768 0.163095 0.215477 0.050 Uiso 1 1 calc R U . . .
C28 C 0.0903(3) 0.9886(4) 0.43581(15) 0.0423(9) Uani 1 1 d . . . . .
H28A H 0.098228 0.903764 0.448985 0.063 Uiso 1 1 calc R U . . .
H28B H 0.005982 1.003021 0.441068 0.063 Uiso 1 1 calc R U . . .
H28C H 0.164304 1.055647 0.458007 0.063 Uiso 1 1 calc R U . . .
C62 C 0.3755(3) 0.5686(4) 0.02201(15) 0.0398(9) Uani 1 1 d . . . . .
H62A H 0.441587 0.642906 0.013388 0.060 Uiso 1 1 calc R U . . .
H62B H 0.285992 0.577211 0.004741 0.060 Uiso 1 1 calc R U . . .
H62C H 0.388381 0.489202 0.006347 0.060 Uiso 1 1 calc R U . . .
C66 C 0.9130(4) 0.6947(4) 0.06429(16) 0.0436(9) Uani 1 1 d . . . . .
H66A H 0.910676 0.607078 0.051331 0.065 Uiso 1 1 calc R U . . .
H66B H 0.995447 0.754146 0.059364 0.065 Uiso 1 1 calc R U . . .
H66C H 0.836588 0.721110 0.041664 0.065 Uiso 1 1 calc R U . . .
C30 C 0.0753(4) 1.1245(4) 0.35096(18) 0.0464(10) Uani 1 1 d . . . . .
H30A H 0.143143 1.194075 0.374811 0.070 Uiso 1 1 calc R U . . .
H30B H -0.013196 1.132355 0.353442 0.070 Uiso 1 1 calc R U . . .
H30C H 0.084104 1.130570 0.311119 0.070 Uiso 1 1 calc R U . . .
C65 C 1.0267(3) 0.6517(4) 0.16036(17) 0.0467(10) Uani 1 1 d . . . . .
H65A H 1.026071 0.650423 0.201178 0.070 Uiso 1 1 calc R U . . .
H65B H 1.109057 0.710704 0.155090 0.070 Uiso 1 1 calc R U . . .
H65C H 1.021508 0.564656 0.145638 0.070 Uiso 1 1 calc R U . . .
C29 C -0.0264(3) 0.8899(4) 0.34001(18) 0.0477(10) Uani 1 1 d . . . . .
H29A H -0.028041 0.889419 0.298979 0.072 Uiso 1 1 calc R U . . .
H29B H -0.108148 0.908329 0.346453 0.072 Uiso 1 1 calc R U . . .
H29C H -0.020100 0.805335 0.354099 0.072 Uiso 1 1 calc R U . . .
C59 C 0.3774(4) 0.0385(4) 0.20985(17) 0.0464(9) Uani 1 1 d . . . . .
H59A H 0.333664 0.064403 0.238391 0.070 Uiso 1 1 calc R U . . .
H59B H 0.367755 -0.054903 0.209817 0.070 Uiso 1 1 calc R U . . .
H59C H 0.336242 0.061041 0.171899 0.070 Uiso 1 1 calc R U . . .
C16 C -0.0051(4) 0.4971(4) 0.40990(17) 0.0492(10) Uani 1 1 d . . . . .
H16 H -0.066430 0.477002 0.434076 0.059 Uiso 1 1 calc R U . . .
C34 C 0.9246(4) 0.8357(4) 0.14969(18) 0.0465(10) Uani 1 1 d . . . . .
H34A H 0.854773 0.871112 0.126812 0.070 Uiso 1 1 calc R U . . .
H34B H 1.011865 0.888165 0.146413 0.070 Uiso 1 1 calc R U . . .
H34C H 0.918184 0.836857 0.189860 0.070 Uiso 1 1 calc R U . . .
C51 C 1.0298(4) 0.1887(4) 0.1402(2) 0.0500(10) Uani 1 1 d . . . . .
H51 H 1.113436 0.169589 0.153176 0.060 Uiso 1 1 calc R U . . .
C50 C 0.9920(4) 0.2202(4) 0.08398(18) 0.0469(10) Uani 1 1 d . . . . .
H50 H 1.048556 0.220689 0.058182 0.056 Uiso 1 1 calc R U . . .
C15 C -0.0386(4) 0.4424(4) 0.35500(17) 0.0508(10) Uani 1 1 d . . . . .
H15 H -0.123117 0.384295 0.341234 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7128(4) 0.6378(5) 0.46873(19) 0.0648(13) Uani 1 1 d . . . . .
H24A H 0.769718 0.690475 0.445914 0.097 Uiso 1 1 calc R U . . .
H24B H 0.701524 0.546268 0.458886 0.097 Uiso 1 1 calc R U . . .
H24C H 0.754313 0.656771 0.509488 0.097 Uiso 1 1 calc R U . . .
C58 C 0.2825(5) 0.0380(5) 0.0337(2) 0.0692(14) Uani 1 1 d . . . . .
H58A H 0.238389 0.039642 -0.006511 0.104 Uiso 1 1 calc R U . . .
H58B H 0.229481 0.063961 0.058278 0.104 Uiso 1 1 calc R U . . .
H58C H 0.291305 -0.049426 0.041855 0.104 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C8 O9 C10 110.9(2) . . ?
C4 O31 H31 109.5 . . ?
C37 O64 H64 109.5 . . ?
C20 O22 C23 118.0(3) . . ?
C54 O56 C57 116.9(3) . . ?
C44 O43 C42 110.3(2) . . ?
C37 C38 C60 122.9(3) . . ?
C39 C38 C37 117.6(3) . . ?
C39 C38 C60 119.5(3) . . ?
C4 C3 C2 123.5(3) . . ?
C26 C3 C4 116.8(3) . . ?
C26 C3 C2 119.7(2) . . ?
O64 C37 C38 121.2(3) . . ?
O64 C37 C36 117.2(3) . . ?
C38 C37 C36 121.6(3) . . ?
O31 C4 C3 120.0(3) . . ?
O31 C4 C5 117.2(3) . . ?
C5 C4 C3 122.6(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(3) . . ?
C40 C39 H39 119.1 . . ?
C37 C36 C35 121.8(3) . . ?
C41 C36 C37 117.7(3) . . ?
C41 C36 C35 120.5(3) . . ?
C4 C5 C27 122.8(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C27 120.4(3) . . ?
O22 C20 C11 113.3(3) . . ?
O21 C20 O22 122.8(3) . . ?
O21 C20 C11 123.8(3) . . ?
C36 C41 H41 118.9 . . ?
C36 C41 C40 122.2(3) . . ?
C40 C41 H41 118.9 . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.7(3) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 119.7(3) . . ?
C26 C7 C6 118.4(3) . . ?
C26 C7 C8 121.7(3) . . ?
O9 C10 H10 107.5 . . ?
O9 C10 C11 105.8(2) . . ?
O9 C10 C25 108.9(3) . . ?
C11 C10 H10 107.5 . . ?
C25 C10 H10 107.5 . . ?
C25 C10 C11 119.3(3) . . ?
O56 C54 C45 111.9(3) . . ?
O55 C54 O56 123.7(3) . . ?
O55 C54 C45 124.3(3) . . ?
O9 C8 C7 109.7(2) . . ?
O9 C8 H8 106.8 . . ?
O9 C8 C12 105.4(2) . . ?
C7 C8 H8 106.8 . . ?
C7 C8 C12 120.7(3) . . ?
C12 C8 H8 106.8 . . ?
C20 C11 C10 113.2(3) . . ?
C20 C11 C12 111.5(2) . . ?
C20 C11 C19 109.3(3) . . ?
C10 C11 C12 100.6(2) . . ?
C19 C11 C10 111.0(3) . . ?
C19 C11 C12 111.1(3) . . ?
C8 C12 H12 104.7 . . ?
C11 C12 C8 104.9(2) . . ?
C11 C12 H12 104.7 . . ?
C13 C12 C8 120.3(3) . . ?
C13 C12 C11 115.9(3) . . ?
C13 C12 H12 104.7 . . ?
C33 C2 C3 111.5(3) . . ?
C1 C2 C3 111.3(3) . . ?
C1 C2 C33 106.3(3) . . ?
C1 C2 C32 110.0(3) . . ?
C32 C2 C3 110.7(2) . . ?
C32 C2 C33 106.8(3) . . ?
C3 C26 H26 118.7 . . ?
C7 C26 C3 122.5(3) . . ?
C7 C26 H26 118.7 . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 C42 121.3(3) . . ?
C41 C40 C42 119.4(3) . . ?
C61 C60 C38 111.6(3) . . ?
C61 C60 C63 106.0(3) . . ?
C61 C60 C62 106.2(3) . . ?
C63 C60 C38 110.8(3) . . ?
C62 C60 C38 111.2(2) . . ?
C62 C60 C63 110.8(3) . . ?
C14 C13 C12 117.7(3) . . ?
C18 C13 C12 124.0(3) . . ?
C18 C13 C14 118.3(3) . . ?
O43 C42 C40 109.9(2) . . ?
O43 C42 H42 106.4 . . ?
O43 C42 C46 105.9(3) . . ?
C40 C42 H42 106.4 . . ?
C40 C42 C46 120.9(3) . . ?
C46 C42 H42 106.4 . . ?
C42 C46 H46 104.9 . . ?
C45 C46 C42 104.4(3) . . ?
C45 C46 H46 104.9 . . ?
C47 C46 C42 120.5(3) . . ?
C47 C46 H46 104.9 . . ?
C47 C46 C45 115.6(3) . . ?
C54 C45 C46 111.9(3) . . ?
C54 C45 C44 113.5(3) . . ?
C53 C45 C54 108.4(3) . . ?
C53 C45 C46 111.3(3) . . ?
C53 C45 C44 111.7(3) . . ?
C44 C45 C46 99.9(3) . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C48 C47 C46 124.0(3) . . ?
C48 C47 C52 118.3(3) . . ?
C52 C47 C46 117.5(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C45 C53 H53A 109.5 . . ?
C45 C53 H53B 109.5 . . ?
C45 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
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 . . ?
C13 C18 H18 119.7 . . ?
C13 C18 C17 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C2 C33 H33A 109.5 . . ?
C2 C33 H33B 109.5 . . ?
C2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O43 C44 C45 106.6(3) . . ?
O43 C44 H44 107.5 . . ?
O43 C44 C59 109.3(3) . . ?
C45 C44 H44 107.5 . . ?
C59 C44 C45 117.9(3) . . ?
C59 C44 H44 107.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 . . ?
C28 C27 C5 109.9(3) . . ?
C30 C27 C5 111.5(3) . . ?
C30 C27 C28 109.3(3) . . ?
C29 C27 C5 112.0(3) . . ?
C29 C27 C28 106.5(3) . . ?
C29 C27 C30 107.4(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 120.0 . . ?
C66 C35 C36 110.1(3) . . ?
C65 C35 C36 111.0(3) . . ?
C65 C35 C66 106.8(3) . . ?
C34 C35 C36 111.8(3) . . ?
C34 C35 C66 109.6(3) . . ?
C34 C35 C65 107.4(3) . . ?
C2 C32 H32A 109.5 . . ?
C2 C32 H32B 109.5 . . ?
C2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O22 C23 H23A 109.5 . . ?
O22 C23 H23B 109.5 . . ?
O22 C23 C24 110.9(3) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
O56 C57 H57A 109.4 . . ?
O56 C57 H57B 109.4 . . ?
O56 C57 C58 111.2(3) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.7(4) . . ?
C51 C52 H52 119.6 . . ?
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 . . ?
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 . . ?
C35 C66 H66A 109.5 . . ?
C35 C66 H66B 109.5 . . ?
C35 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 . . ?
C35 C65 H65A 109.5 . . ?
C35 C65 H65B 109.5 . . ?
C35 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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 . . ?
C44 C59 H59A 109.5 . . ?
C44 C59 H59B 109.5 . . ?
C44 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C52 C51 H51 119.9 . . ?
C52 C51 C50 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C49 C50 C51 119.4(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
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 . . ?
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 . . ?
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
O9 C10 1.434(4) . ?
O9 C8 1.434(4) . ?
O31 H31 0.8400 . ?
O31 C4 1.396(4) . ?
O64 H64 0.8400 . ?
O64 C37 1.384(4) . ?
O22 C20 1.322(4) . ?
O22 C23 1.468(4) . ?
O56 C54 1.341(4) . ?
O56 C57 1.447(4) . ?
O21 C20 1.216(4) . ?
O55 C54 1.202(4) . ?
O43 C42 1.427(4) . ?
O43 C44 1.421(4) . ?
C38 C37 1.407(4) . ?
C38 C39 1.396(4) . ?
C38 C60 1.546(4) . ?
C3 C4 1.409(4) . ?
C3 C2 1.548(4) . ?
C3 C26 1.394(4) . ?
C37 C36 1.416(4) . ?
C4 C5 1.406(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(4) . ?
C36 C41 1.378(4) . ?
C36 C35 1.557(4) . ?
C5 C6 1.391(4) . ?
C5 C27 1.539(4) . ?
C20 C11 1.519(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.388(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(4) . ?
C7 C8 1.508(4) . ?
C7 C26 1.384(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.542(4) . ?
C10 C25 1.499(5) . ?
C54 C45 1.538(5) . ?
C8 H8 1.0000 . ?
C8 C12 1.569(4) . ?
C11 C12 1.559(4) . ?
C11 C19 1.530(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.519(4) . ?
C2 C33 1.538(4) . ?
C2 C1 1.531(5) . ?
C2 C32 1.536(5) . ?
C26 H26 0.9500 . ?
C40 C42 1.516(4) . ?
C60 C61 1.532(4) . ?
C60 C63 1.537(5) . ?
C60 C62 1.532(5) . ?
C13 C14 1.391(4) . ?
C13 C18 1.386(5) . ?
C42 H42 1.0000 . ?
C42 C46 1.571(5) . ?
C46 H46 1.0000 . ?
C46 C45 1.558(5) . ?
C46 C47 1.525(5) . ?
C45 C53 1.529(5) . ?
C45 C44 1.541(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.371(5) . ?
C48 C49 1.387(5) . ?
C47 C52 1.392(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.388(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C59 1.511(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C27 C28 1.538(5) . ?
C27 C30 1.533(5) . ?
C27 C29 1.532(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.369(5) . ?
C35 C66 1.538(5) . ?
C35 C65 1.529(5) . ?
C35 C34 1.526(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.501(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.375(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.499(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.377(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.376(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.388(6) . ?
C50 H50 0.9500 . ?
C15 H15 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 C10 C11 C20 -83.8(3) . . . . ?
O9 C10 C11 C12 35.2(3) . . . . ?
O9 C10 C11 C19 152.8(3) . . . . ?
O9 C8 C12 C11 12.1(3) . . . . ?
O9 C8 C12 C13 144.8(3) . . . . ?
O31 C4 C5 C6 -179.7(3) . . . . ?
O31 C4 C5 C27 -0.2(4) . . . . ?
O64 C37 C36 C41 -178.9(3) . . . . ?
O64 C37 C36 C35 0.2(4) . . . . ?
O22 C20 C11 C10 43.0(3) . . . . ?
O22 C20 C11 C12 -69.5(3) . . . . ?
O22 C20 C11 C19 167.2(3) . . . . ?
O56 C54 C45 C46 -69.5(3) . . . . ?
O56 C54 C45 C53 167.4(3) . . . . ?
O56 C54 C45 C44 42.6(4) . . . . ?
O21 C20 C11 C10 -138.9(3) . . . . ?
O21 C20 C11 C12 108.6(3) . . . . ?
O21 C20 C11 C19 -14.6(4) . . . . ?
O55 C54 C45 C46 107.6(4) . . . . ?
O55 C54 C45 C53 -15.5(4) . . . . ?
O55 C54 C45 C44 -140.2(3) . . . . ?
O43 C42 C46 C45 12.5(3) . . . . ?
O43 C42 C46 C47 144.6(3) . . . . ?
C38 C37 C36 C41 -2.1(4) . . . . ?
C38 C37 C36 C35 177.0(3) . . . . ?
C38 C39 C40 C41 -1.7(5) . . . . ?
C38 C39 C40 C42 173.2(3) . . . . ?
C3 C4 C5 C6 -4.8(5) . . . . ?
C3 C4 C5 C27 174.6(3) . . . . ?
C37 C38 C39 C40 1.8(4) . . . . ?
C37 C38 C60 C61 176.2(3) . . . . ?
C37 C38 C60 C63 -66.0(4) . . . . ?
C37 C38 C60 C62 57.7(4) . . . . ?
C37 C36 C41 C40 2.3(5) . . . . ?
C37 C36 C35 C66 -62.3(4) . . . . ?
C37 C36 C35 C65 179.7(3) . . . . ?
C37 C36 C35 C34 59.8(4) . . . . ?
C4 C3 C2 C33 177.6(3) . . . . ?
C4 C3 C2 C1 -63.8(4) . . . . ?
C4 C3 C2 C32 58.8(4) . . . . ?
C4 C3 C26 C7 -0.4(4) . . . . ?
C4 C5 C6 C7 4.3(5) . . . . ?
C4 C5 C27 C28 -61.6(4) . . . . ?
C4 C5 C27 C30 59.7(4) . . . . ?
C4 C5 C27 C29 -179.9(3) . . . . ?
C39 C38 C37 O64 176.8(3) . . . . ?
C39 C38 C37 C36 0.1(4) . . . . ?
C39 C38 C60 C61 -2.2(4) . . . . ?
C39 C38 C60 C63 115.6(3) . . . . ?
C39 C38 C60 C62 -120.7(3) . . . . ?
C39 C40 C42 O43 -4.7(4) . . . . ?
C39 C40 C42 C46 119.2(3) . . . . ?
C36 C41 C40 C39 -0.4(5) . . . . ?
C36 C41 C40 C42 -175.4(3) . . . . ?
C5 C6 C7 C8 -177.3(3) . . . . ?
C5 C6 C7 C26 -2.0(5) . . . . ?
C20 O22 C23 C24 83.3(4) . . . . ?
C20 C11 C12 C8 92.1(3) . . . . ?
C20 C11 C12 C13 -43.0(4) . . . . ?
C41 C36 C35 C66 116.7(3) . . . . ?
C41 C36 C35 C65 -1.3(4) . . . . ?
C41 C36 C35 C34 -121.2(3) . . . . ?
C41 C40 C42 O43 170.1(3) . . . . ?
C41 C40 C42 C46 -66.0(4) . . . . ?
C6 C5 C27 C28 117.7(3) . . . . ?
C6 C5 C27 C30 -120.9(3) . . . . ?
C6 C5 C27 C29 -0.5(4) . . . . ?
C6 C7 C8 O9 171.0(3) . . . . ?
C6 C7 C8 C12 -66.2(4) . . . . ?
C6 C7 C26 C3 -0.1(5) . . . . ?
C7 C8 C12 C11 -112.7(3) . . . . ?
C7 C8 C12 C13 20.0(4) . . . . ?
C10 O9 C8 C7 142.3(2) . . . . ?
C10 O9 C8 C12 10.9(3) . . . . ?
C10 C11 C12 C8 -28.1(3) . . . . ?
C10 C11 C12 C13 -163.3(3) . . . . ?
C54 O56 C57 C58 85.1(4) . . . . ?
C54 C45 C44 O43 -83.3(3) . . . . ?
C54 C45 C44 C59 39.9(4) . . . . ?
C8 O9 C10 C11 -30.1(3) . . . . ?
C8 O9 C10 C25 -159.4(3) . . . . ?
C8 C7 C26 C3 175.1(3) . . . . ?
C8 C12 C13 C14 126.0(3) . . . . ?
C8 C12 C13 C18 -55.2(4) . . . . ?
C11 C12 C13 C14 -106.1(3) . . . . ?
C11 C12 C13 C18 72.7(4) . . . . ?
C12 C13 C14 C15 177.8(3) . . . . ?
C12 C13 C18 C17 -178.0(3) . . . . ?
C2 C3 C4 O31 -3.5(5) . . . . ?
C2 C3 C4 C5 -178.2(3) . . . . ?
C2 C3 C26 C7 -179.3(3) . . . . ?
C26 C3 C4 O31 177.6(3) . . . . ?
C26 C3 C4 C5 2.9(5) . . . . ?
C26 C3 C2 C33 -3.5(4) . . . . ?
C26 C3 C2 C1 115.0(3) . . . . ?
C26 C3 C2 C32 -122.3(3) . . . . ?
C26 C7 C8 O9 -4.1(4) . . . . ?
C26 C7 C8 C12 118.7(3) . . . . ?
C40 C42 C46 C45 -113.2(3) . . . . ?
C40 C42 C46 C47 18.9(4) . . . . ?
C60 C38 C37 O64 -1.7(4) . . . . ?
C60 C38 C37 C36 -178.3(3) . . . . ?
C60 C38 C39 C40 -179.7(3) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C13 C18 C17 C16 -0.2(6) . . . . ?
C42 O43 C44 C45 -30.4(3) . . . . ?
C42 O43 C44 C59 -158.9(3) . . . . ?
C42 C46 C45 C54 92.1(3) . . . . ?
C42 C46 C45 C53 -146.5(3) . . . . ?
C42 C46 C45 C44 -28.3(3) . . . . ?
C42 C46 C47 C48 -56.6(5) . . . . ?
C42 C46 C47 C52 129.4(3) . . . . ?
C46 C45 C44 O43 35.9(3) . . . . ?
C46 C45 C44 C59 159.2(3) . . . . ?
C46 C47 C52 C51 174.0(3) . . . . ?
C45 C46 C47 C48 70.5(4) . . . . ?
C45 C46 C47 C52 -103.5(4) . . . . ?
C48 C47 C52 C51 -0.4(5) . . . . ?
C48 C49 C50 C51 -1.7(6) . . . . ?
C47 C46 C45 C54 -42.6(4) . . . . ?
C47 C46 C45 C53 78.8(3) . . . . ?
C47 C46 C45 C44 -163.1(3) . . . . ?
C47 C48 C49 C50 0.9(5) . . . . ?
C47 C52 C51 C50 -0.4(6) . . . . ?
C14 C13 C18 C17 0.7(5) . . . . ?
C53 C45 C44 O43 153.7(3) . . . . ?
C53 C45 C44 C59 -83.0(4) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
C18 C17 C16 C15 -0.1(6) . . . . ?
C19 C11 C12 C8 -145.6(3) . . . . ?
C19 C11 C12 C13 79.2(3) . . . . ?
C25 C10 C11 C20 39.2(4) . . . . ?
C25 C10 C11 C12 158.2(3) . . . . ?
C25 C10 C11 C19 -84.2(4) . . . . ?
C44 O43 C42 C40 142.9(3) . . . . ?
C44 O43 C42 C46 10.7(3) . . . . ?
C27 C5 C6 C7 -175.1(3) . . . . ?
C49 C48 C47 C46 -173.8(3) . . . . ?
C49 C48 C47 C52 0.1(5) . . . . ?
C35 C36 C41 C40 -176.8(3) . . . . ?
C23 O22 C20 O21 1.1(4) . . . . ?
C23 O22 C20 C11 179.2(2) . . . . ?
C17 C16 C15 C14 -0.2(7) . . . . ?
C57 O56 C54 O55 1.8(5) . . . . ?
C57 O56 C54 C45 178.9(3) . . . . ?
C52 C51 C50 C49 1.5(6) . . . . ?
