#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:42:00 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567278.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_1567278
loop_
_publ_author_name
'Ide, Yuki'
'Manabe, Yumehiro'
'Inaba, Yuya'
'Kinoshita, Yusuke'
'Pirillo, Jenny'
'Hijikata, Yuh'
'Yoneda, Tomoki'
'Shivakumar, Kilingaru I.'
'Tanaka, Saki'
'Asakawa, Hitoshi'
'Inokuma, Yasuhide'
_publ_section_title
;
 Determination of the critical chain length for macromolecular
 crystallization using structurally flexible polyketones
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03083G
_journal_year                    2022
_chemical_formula_moiety         'C35 H52 O10'
_chemical_formula_sum            'C35 H52 O10'
_chemical_formula_weight         632.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4486(3)
_cell_length_b                   8.0259(2)
_cell_length_c                   41.6406(12)
_cell_measurement_reflns_used    11819
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.9630
_cell_measurement_theta_min      4.2120
_cell_volume                     3491.96(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            33788
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.494
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         2.122
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.830
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Flack x determined using 1887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5956
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2931P)²+3.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4029
_refine_ls_wR_factor_ref         0.4120
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                5027
_reflns_number_total             5956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03083g2.cif
_cod_data_source_block           pentamer
_cod_database_code               1567278
_shelx_shelxl_version_number     2019/2
_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_min   0.589
_shelx_estimated_absorpt_t_max   0.958
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
C1 C 0.5681(15) 0.2600(16) 0.2828(3) 0.091(4) Uani 1 1 d . . . . .
H1 H 0.488009 0.308087 0.274769 0.136 Uiso 1 1 calc R U . . .
H2 H 0.554344 0.214232 0.304311 0.136 Uiso 1 1 calc R U . . .
H3 H 0.596188 0.170989 0.268293 0.136 Uiso 1 1 calc R U . . .
C2 C 0.6665(10) 0.3899(16) 0.2842(3) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.6637(10) 0.5129(12) 0.3109(3) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.6816(9) 0.4272(12) 0.3437(2) 0.055(2) Uani 1 1 d . . . . .
C5 C 0.8053(9) 0.3250(12) 0.3467(2) 0.056(2) Uani 1 1 d . . . . .
H37 H 0.813858 0.251003 0.327851 0.068 Uiso 1 1 calc R U . . .
H38 H 0.879690 0.401499 0.346939 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8065(10) 0.2206(13) 0.3771(2) 0.058(2) Uani 1 1 d . . . . .
H39 H 0.892249 0.169959 0.379615 0.070 Uiso 1 1 calc R U . . .
H40 H 0.791629 0.294458 0.395764 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7071(10) 0.0839(12) 0.3773(2) 0.055(2) Uani 1 1 d . . . . .
C8 C 0.7023(9) -0.0296(12) 0.4068(2) 0.054(2) Uani 1 1 d . . . . .
C9 C 0.6881(7) 0.0710(11) 0.4370(2) 0.0463(18) Uani 1 1 d . . . . .
C10 C 0.5764(9) 0.1894(11) 0.4389(2) 0.051(2) Uani 1 1 d . . . . .
H41 H 0.496008 0.124339 0.437794 0.062 Uiso 1 1 calc R U . . .
H42 H 0.578625 0.264175 0.419977 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5747(8) 0.2949(11) 0.4691(2) 0.0477(18) Uani 1 1 d . . . . .
H43 H 0.491130 0.352591 0.470575 0.057 Uiso 1 1 calc R U . . .
H44 H 0.582116 0.220497 0.488006 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6786(8) 0.4215(11) 0.47061(19) 0.0428(18) Uani 1 1 d . . . . .
C13 C 0.6895(9) 0.5287(8) 0.5007(3) 0.0476(16) Uani 1 1 d . . . . .
C14 C 0.6973(8) 0.4219(11) 0.5313(2) 0.0428(18) Uani 1 1 d . . . . .
C15 C 0.8074(8) 0.2963(11) 0.5323(2) 0.0468(19) Uani 1 1 d . . . . .
H45 H 0.803043 0.223952 0.513068 0.056 Uiso 1 1 calc R U . . .
H46 H 0.889901 0.356775 0.531746 0.056 Uiso 1 1 calc R U . . .
C16 C 0.8017(9) 0.1889(12) 0.5623(2) 0.053(2) Uani 1 1 d . . . . .
H47 H 0.879662 0.118863 0.563196 0.063 Uiso 1 1 calc R U . . .
H48 H 0.802537 0.262569 0.581384 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6866(10) 0.0778(10) 0.5642(2) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.6725(12) -0.0305(11) 0.5953(2) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.6719(13) 0.0920(13) 0.6246(2) 0.067(3) Uani 1 1 d . . . . .
C20 C 0.5742(11) 0.2258(13) 0.6246(2) 0.061(2) Uani 1 1 d . . . . .
H49 H 0.488323 0.174383 0.622853 0.073 Uiso 1 1 calc R U . . .
H50 H 0.587080 0.296559 0.605385 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5776(10) 0.3342(14) 0.6540(3) 0.067(3) Uani 1 1 d . . . . .
H51 H 0.504168 0.411982 0.653171 0.080 Uiso 1 1 calc R U . . .
H52 H 0.566613 0.262772 0.673159 0.080 Uiso 1 1 calc R U . . .
C22 C 0.6971(9) 0.4326(12) 0.6577(2) 0.056(2) Uani 1 1 d . . . . .
C23 C 0.7221(10) 0.5238(12) 0.6894(2) 0.060(2) Uani 1 1 d . . . . .
C24 C 0.7146(11) 0.3981(16) 0.7170(3) 0.072(3) Uani 1 1 d . . . . .
C25 C 0.8212(16) 0.2697(19) 0.7179(3) 0.100(5) Uani 1 1 d . . . . .
H4 H 0.876652 0.291131 0.736380 0.151 Uiso 1 1 calc R U . . .
H5 H 0.871636 0.277003 0.698065 0.151 Uiso 1 1 calc R U . . .
H6 H 0.784108 0.157910 0.719693 0.151 Uiso 1 1 calc R U . . .
C26 C 0.7743(11) 0.6466(17) 0.3079(3) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.761175 0.713116 0.288399 0.108 Uiso 1 1 calc R U . . .
H8 H 0.857130 0.589633 0.306588 0.108 Uiso 1 1 calc R U . . .
H9 H 0.773140 0.719722 0.326692 0.108 Uiso 1 1 calc R U . . .
C27 C 0.5399(9) 0.6079(15) 0.3111(3) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.469342 0.531864 0.316205 0.105 Uiso 1 1 calc R U . . .
H11 H 0.525485 0.657584 0.289910 0.105 Uiso 1 1 calc R U . . .
H12 H 0.543969 0.696144 0.327330 0.105 Uiso 1 1 calc R U . . .
C28 C 0.8261(14) -0.1330(14) 0.4071(3) 0.078(3) Uani 1 1 d . . . . .
H13 H 0.899014 -0.060044 0.411709 0.116 Uiso 1 1 calc R U . . .
H14 H 0.838119 -0.185600 0.386059 0.116 Uiso 1 1 calc R U . . .
H15 H 0.820127 -0.219297 0.423668 0.116 Uiso 1 1 calc R U . . .
C29 C 0.5888(12) -0.1463(13) 0.4035(3) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.599856 -0.215810 0.384329 0.108 Uiso 1 1 calc R U . . .
H17 H 0.510046 -0.080904 0.401448 0.108 Uiso 1 1 calc R U . . .
H18 H 0.583271 -0.217667 0.422533 0.108 Uiso 1 1 calc R U . . .
C30 C 0.8120(11) 0.6383(11) 0.4990(3) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.804447 0.717247 0.481172 0.087 Uiso 1 1 calc R U . . .
H20 H 0.886922 0.566936 0.495643 0.087 Uiso 1 1 calc R U . . .
H21 H 0.821833 0.699724 0.519206 0.087 Uiso 1 1 calc R U . . .
C31 C 0.5699(9) 0.6399(10) 0.5013(2) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.584756 0.734825 0.515651 0.080 Uiso 1 1 calc R U . . .
H23 H 0.496647 0.575293 0.509112 0.080 Uiso 1 1 calc R U . . .
H24 H 0.551965 0.680699 0.479589 0.080 Uiso 1 1 calc R U . . .
C32 C 0.7851(17) -0.1483(15) 0.5974(3) 0.089(4) Uani 1 1 d . . . . .
H25 H 0.864584 -0.083880 0.598918 0.134 Uiso 1 1 calc R U . . .
H26 H 0.787676 -0.218514 0.578152 0.134 Uiso 1 1 calc R U . . .
H27 H 0.776088 -0.218746 0.616474 0.134 Uiso 1 1 calc R U . . .
C33 C 0.5450(16) -0.1238(14) 0.5945(3) 0.091(4) Uani 1 1 d . . . . .
H28 H 0.539941 -0.190612 0.574823 0.136 Uiso 1 1 calc R U . . .
H29 H 0.474410 -0.043521 0.594895 0.136 Uiso 1 1 calc R U . . .
H30 H 0.539032 -0.197238 0.613233 0.136 Uiso 1 1 calc R U . . .
C34 C 0.6201(13) 0.6531(15) 0.6935(3) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.536624 0.598401 0.695570 0.122 Uiso 1 1 calc R U . . .
H32 H 0.619403 0.727047 0.674815 0.122 Uiso 1 1 calc R U . . .
H33 H 0.637478 0.718384 0.712942 0.122 Uiso 1 1 calc R U . . .
C35 C 0.8540(14) 0.603(2) 0.6885(3) 0.089(4) Uani 1 1 d . . . . .
H34 H 0.869715 0.662054 0.708692 0.133 Uiso 1 1 calc R U . . .
H35 H 0.858459 0.681859 0.670554 0.133 Uiso 1 1 calc R U . . .
H36 H 0.918851 0.516072 0.685598 0.133 Uiso 1 1 calc R U . . .
O1 O 0.7530(10) 0.3953(12) 0.2638(2) 0.097(3) Uani 1 1 d . . . . .
O2 O 0.6093(7) 0.4409(8) 0.36583(16) 0.0583(16) Uani 1 1 d . . . . .
O3 O 0.6382(8) 0.0589(8) 0.35452(16) 0.0647(18) Uani 1 1 d . . . . .
O4 O 0.7617(6) 0.0572(8) 0.45977(17) 0.0562(16) Uani 1 1 d . . . . .
O5 O 0.7586(6) 0.4405(8) 0.44857(14) 0.0547(16) Uani 1 1 d . . . . .
O6 O 0.6250(6) 0.4414(7) 0.55348(15) 0.0539(16) Uani 1 1 d . . . . .
O7 O 0.6149(7) 0.0574(8) 0.54233(15) 0.0602(18) Uani 1 1 d . . . . .
O8 O 0.7407(8) 0.0666(10) 0.64722(18) 0.074(2) Uani 1 1 d . . . . .
O9 O 0.7739(6) 0.4436(8) 0.63553(16) 0.0579(16) Uani 1 1 d . . . . .
O10 O 0.6316(10) 0.4069(15) 0.7373(2) 0.109(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C2 C1 120.6(11) . . ?
O1 C2 C3 120.2(11) . . ?
C1 C2 C3 119.2(9) . . ?
C2 C3 C27 111.0(9) . . ?
C2 C3 C4 111.3(8) . . ?
C27 C3 C4 109.0(8) . . ?
C2 C3 C26 112.1(9) . . ?
C27 C3 C26 106.6(9) . . ?
C4 C3 C26 106.5(8) . . ?
O2 C4 C5 121.1(8) . . ?
O2 C4 C3 124.4(9) . . ?
C5 C4 C3 114.5(8) . . ?
C6 C5 C4 111.8(7) . . ?
C7 C6 C5 113.7(8) . . ?
O3 C7 C6 121.7(9) . . ?
O3 C7 C8 120.8(9) . . ?
C6 C7 C8 117.4(8) . . ?
C9 C8 C29 109.4(8) . . ?
C9 C8 C7 110.8(7) . . ?
C29 C8 C7 108.7(8) . . ?
C9 C8 C28 111.5(8) . . ?
C29 C8 C28 109.0(9) . . ?
C7 C8 C28 107.4(8) . . ?
O4 C9 C8 122.5(8) . . ?
O4 C9 C10 120.2(8) . . ?
C8 C9 C10 117.3(7) . . ?
C9 C10 C11 113.8(7) . . ?
C12 C11 C10 114.0(7) . . ?
O5 C12 C11 122.7(7) . . ?
O5 C12 C13 119.0(7) . . ?
C11 C12 C13 118.3(7) . . ?
C12 C13 C31 106.4(8) . . ?
C12 C13 C14 111.8(5) . . ?
C31 C13 C14 110.6(8) . . ?
C12 C13 C30 110.2(8) . . ?
C31 C13 C30 110.0(6) . . ?
C14 C13 C30 108.0(8) . . ?
O6 C14 C15 122.5(7) . . ?
O6 C14 C13 122.0(8) . . ?
C15 C14 C13 115.3(7) . . ?
C16 C15 C14 111.5(7) . . ?
C17 C16 C15 114.3(7) . . ?
O7 C17 C16 123.1(8) . . ?
O7 C17 C18 119.8(8) . . ?
C16 C17 C18 116.7(8) . . ?
C32 C18 C33 111.9(10) . . ?
C32 C18 C17 108.8(9) . . ?
C33 C18 C17 109.6(8) . . ?
C32 C18 C19 110.5(10) . . ?
C33 C18 C19 108.7(9) . . ?
C17 C18 C19 107.2(7) . . ?
O8 C19 C20 122.3(9) . . ?
O8 C19 C18 120.1(10) . . ?
C20 C19 C18 117.2(9) . . ?
C19 C20 C21 113.8(9) . . ?
C22 C21 C20 114.5(8) . . ?
O9 C22 C21 120.5(9) . . ?
O9 C22 C23 120.2(9) . . ?
C21 C22 C23 119.3(8) . . ?
C34 C23 C35 111.1(11) . . ?
C34 C23 C24 109.5(9) . . ?
C35 C23 C24 110.0(9) . . ?
C34 C23 C22 108.0(9) . . ?
C35 C23 C22 109.5(8) . . ?
C24 C23 C22 108.8(8) . . ?
O10 C24 C25 123.2(11) . . ?
O10 C24 C23 121.4(11) . . ?
C25 C24 C23 115.3(9) . . ?
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 1.465(17) . ?
C2 O1 1.239(13) . ?
C2 C3 1.488(16) . ?
C3 C27 1.502(12) . ?
C3 C4 1.540(14) . ?
C3 C26 1.582(14) . ?
C4 O2 1.198(11) . ?
C4 C5 1.536(13) . ?
C5 C6 1.516(13) . ?
C6 C7 1.511(15) . ?
C7 O3 1.208(12) . ?
C7 C8 1.530(14) . ?
C8 C9 1.502(14) . ?
C8 C29 1.517(13) . ?
C8 C28 1.537(14) . ?
C9 O4 1.226(10) . ?
C9 C10 1.507(12) . ?
C10 C11 1.518(11) . ?
C11 C12 1.489(11) . ?
C12 O5 1.250(10) . ?
C12 C13 1.523(13) . ?
C13 C31 1.537(12) . ?
C13 C14 1.540(13) . ?
C13 C30 1.554(12) . ?
C14 O6 1.203(10) . ?
C14 C15 1.530(12) . ?
C15 C16 1.520(11) . ?
C16 C17 1.499(13) . ?
C17 O7 1.190(11) . ?
C17 C18 1.565(12) . ?
C18 C32 1.512(17) . ?
C18 C33 1.529(18) . ?
C18 C19 1.567(14) . ?
C19 O8 1.203(13) . ?
C19 C20 1.481(16) . ?
C20 C21 1.502(14) . ?
C21 C22 1.486(14) . ?
C22 O9 1.228(11) . ?
C22 C23 1.531(14) . ?
C23 C34 1.498(15) . ?
C23 C35 1.517(15) . ?
C23 C24 1.530(15) . ?
C24 O10 1.212(14) . ?
C24 C25 1.518(16) . ?
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
O1 C2 C3 C27 122.5(12) . . . . ?
C1 C2 C3 C27 -59.1(14) . . . . ?
O1 C2 C3 C4 -115.8(12) . . . . ?
C1 C2 C3 C4 62.6(13) . . . . ?
O1 C2 C3 C26 3.4(15) . . . . ?
C1 C2 C3 C26 -178.2(10) . . . . ?
C2 C3 C4 O2 -125.2(10) . . . . ?
C27 C3 C4 O2 -2.4(13) . . . . ?
C26 C3 C4 O2 112.3(10) . . . . ?
C2 C3 C4 C5 57.2(10) . . . . ?
C27 C3 C4 C5 180.0(8) . . . . ?
C26 C3 C4 C5 -65.3(10) . . . . ?
O2 C4 C5 C6 12.1(13) . . . . ?
C3 C4 C5 C6 -170.2(8) . . . . ?
C4 C5 C6 C7 66.6(10) . . . . ?
C5 C6 C7 O3 2.8(13) . . . . ?
C5 C6 C7 C8 179.2(8) . . . . ?
O3 C7 C8 C9 -129.1(9) . . . . ?
C6 C7 C8 C9 54.5(10) . . . . ?
O3 C7 C8 C29 -8.9(12) . . . . ?
C6 C7 C8 C29 174.7(8) . . . . ?
O3 C7 C8 C28 108.9(11) . . . . ?
C6 C7 C8 C28 -67.5(11) . . . . ?
C29 C8 C9 O4 114.2(9) . . . . ?
C7 C8 C9 O4 -126.0(9) . . . . ?
C28 C8 C9 O4 -6.4(13) . . . . ?
C29 C8 C9 C10 -64.3(11) . . . . ?
C7 C8 C9 C10 55.5(10) . . . . ?
C28 C8 C9 C10 175.1(9) . . . . ?
O4 C9 C10 C11 5.6(12) . . . . ?
C8 C9 C10 C11 -175.9(7) . . . . ?
C9 C10 C11 C12 69.2(9) . . . . ?
C10 C11 C12 O5 1.1(12) . . . . ?
C10 C11 C12 C13 -177.2(7) . . . . ?
O5 C12 C13 C31 114.6(9) . . . . ?
C11 C12 C13 C31 -67.0(9) . . . . ?
O5 C12 C13 C14 -124.6(8) . . . . ?
C11 C12 C13 C14 53.8(10) . . . . ?
O5 C12 C13 C30 -4.6(11) . . . . ?
C11 C12 C13 C30 173.8(8) . . . . ?
C12 C13 C14 O6 -125.8(8) . . . . ?
C31 C13 C14 O6 -7.4(11) . . . . ?
C30 C13 C14 O6 112.9(9) . . . . ?
C12 C13 C14 C15 57.3(10) . . . . ?
C31 C13 C14 C15 175.6(7) . . . . ?
C30 C13 C14 C15 -64.0(9) . . . . ?
O6 C14 C15 C16 7.0(11) . . . . ?
C13 C14 C15 C16 -176.1(7) . . . . ?
C14 C15 C16 C17 64.9(9) . . . . ?
C15 C16 C17 O7 9.9(12) . . . . ?
C15 C16 C17 C18 -177.5(7) . . . . ?
O7 C17 C18 C32 110.6(11) . . . . ?
C16 C17 C18 C32 -62.3(11) . . . . ?
O7 C17 C18 C33 -12.1(13) . . . . ?
C16 C17 C18 C33 175.1(9) . . . . ?
O7 C17 C18 C19 -129.9(10) . . . . ?
C16 C17 C18 C19 57.3(11) . . . . ?
C32 C18 C19 O8 -12.1(15) . . . . ?
C33 C18 C19 O8 111.0(12) . . . . ?
C17 C18 C19 O8 -130.5(11) . . . . ?
C32 C18 C19 C20 174.6(10) . . . . ?
C33 C18 C19 C20 -62.3(12) . . . . ?
C17 C18 C19 C20 56.1(12) . . . . ?
O8 C19 C20 C21 5.1(16) . . . . ?
C18 C19 C20 C21 178.2(9) . . . . ?
C19 C20 C21 C22 64.3(12) . . . . ?
C20 C21 C22 O9 12.1(14) . . . . ?
C20 C21 C22 C23 -169.5(9) . . . . ?
O9 C22 C23 C34 114.9(10) . . . . ?
C21 C22 C23 C34 -63.6(12) . . . . ?
O9 C22 C23 C35 -6.1(13) . . . . ?
C21 C22 C23 C35 175.4(11) . . . . ?
O9 C22 C23 C24 -126.3(10) . . . . ?
C21 C22 C23 C24 55.2(12) . . . . ?
C34 C23 C24 O10 3.1(17) . . . . ?
C35 C23 C24 O10 125.4(14) . . . . ?
C22 C23 C24 O10 -114.7(13) . . . . ?
C34 C23 C24 C25 -173.9(11) . . . . ?
C35 C23 C24 C25 -51.6(15) . . . . ?
C22 C23 C24 C25 68.3(14) . . . . ?
