#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:00:20 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249452.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_7249452
loop_
_publ_author_name
'Gwóźdź, Magdalena'
'Markiewicz, Marta'
'Stolte, Stefan'
'Chrobok, Anna'
'Turner, David R.'
'Matuszek, Karolina'
'Brzęczek-Szafran, Alina'
_publ_section_title
;
 Biomass-derived polyol esters as sustainable phase change materials for
 renewable energy storage
;
_journal_issue                   22
_journal_name_full               'Green Chemistry'
_journal_page_first              11259
_journal_page_last               11271
_journal_paper_doi               10.1039/D4GC03460K
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H78 O6'
_chemical_formula_sum            'C40 H78 O6'
_chemical_formula_weight         655.02
_chemical_melting_point          355
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-07-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.197(4)
_cell_length_b                   4.7630(10)
_cell_length_c                   45.953(9)
_cell_measurement_reflns_used    1820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      4.8
_cell_volume                     3976.9(14)
_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)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Dectris Eiger 16m'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            21441
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.444
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       needele
_exptl_crystal_F_000             1464
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Flack x determined using 1271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.2(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0812
_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)+(0.1703P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2764
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                4409
_reflns_number_total             6683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4gc03460k3.cif
_cod_data_source_block           C18_TA_C18
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '355K' was changed to '355'
-- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249451--7249452.cif.
;
_cod_database_code               7249452
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C1(H1A), C21(H21)
1.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
  C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
1.c Tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
1.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
O1 O 0.3378(2) 0.5304(10) 0.02667(9) 0.0602(10) Uani 1 1 d . . . . .
H1 H 0.298793 0.450350 0.029289 0.090 Uiso 1 1 calc R U . . .
O2 O 0.3655(2) 0.1641(10) 0.06962(9) 0.0608(10) Uani 1 1 d . . . . .
O3 O 0.46394(19) -0.0058(10) 0.04845(8) 0.0547(10) Uani 1 1 d . . . . .
O4 O 0.3034(2) 0.0066(10) 0.00019(9) 0.0585(10) Uani 1 1 d . . . . .
H4 H 0.311165 -0.152629 0.006401 0.088 Uiso 1 1 calc R U . . .
O5 O 0.3997(2) 0.5203(10) -0.03605(8) 0.0630(11) Uani 1 1 d . . . . .
O6 O 0.3123(2) 0.2132(9) -0.05082(8) 0.0562(10) Uani 1 1 d . . . . .
C1 C 0.3922(3) 0.3312(12) 0.02191(12) 0.0516(14) Uani 1 1 d . . . . .
H1A H 0.438235 0.428546 0.018297 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4035(3) 0.1525(13) 0.04943(13) 0.0528(13) Uani 1 1 d . . . . .
C3 C 0.4814(3) -0.1684(13) 0.07506(12) 0.0543(14) Uani 1 1 d . . . . .
H3A H 0.515199 -0.318720 0.070847 0.065 Uiso 1 1 calc R U . . .
H3B H 0.436775 -0.252203 0.081752 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5156(3) 0.0166(14) 0.09854(13) 0.0605(15) Uani 1 1 d . . . . .
H4A H 0.478303 0.142125 0.105426 0.073 Uiso 1 1 calc R U . . .
H4B H 0.553538 0.130637 0.090392 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5491(3) -0.1497(11) 0.12421(13) 0.0502(13) Uani 1 1 d . . . . .
H5A H 0.511235 -0.266010 0.132071 0.060 Uiso 1 1 calc R U . . .
H5B H 0.586744 -0.273456 0.117275 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5832(3) 0.0329(12) 0.14849(12) 0.0481(13) Uani 1 1 d . . . . .
H6A H 0.614955 0.170696 0.140034 0.058 Uiso 1 1 calc R U . . .
H6B H 0.544151 0.133984 0.157547 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6274(3) -0.1282(10) 0.17186(12) 0.0449(12) Uani 1 1 d . . . . .
H7A H 0.595384 -0.264002 0.180471 0.054 Uiso 1 1 calc R U . . .
H7B H 0.665861 -0.231758 0.162707 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6627(3) 0.0515(10) 0.19598(12) 0.0459(12) Uani 1 1 d . . . . .
H8A H 0.624201 0.144900 0.206113 0.055 Uiso 1 1 calc R U . . .
H8B H 0.692286 0.195477 0.187346 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7111(3) -0.1133(10) 0.21807(12) 0.0445(12) Uani 1 1 d . . . . .
H9A H 0.681335 -0.256586 0.226719 0.053 Uiso 1 1 calc R U . . .
H9B H 0.749255 -0.207912 0.207848 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7472(3) 0.0631(10) 0.24222(12) 0.0434(12) Uani 1 1 d . . . . .
H10A H 0.709172 0.155309 0.252715 0.052 Uiso 1 1 calc R U . . .
H10B H 0.776588 0.207933 0.233634 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7961(3) -0.1051(10) 0.26375(12) 0.0437(12) Uani 1 1 d . . . . .
H11A H 0.766682 -0.250552 0.272214 0.052 Uiso 1 1 calc R U . . .
H11B H 0.834140 -0.196834 0.253215 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8325(3) 0.0690(10) 0.28822(12) 0.0434(12) Uani 1 1 d . . . . .
H12A H 0.794541 0.160386 0.298811 0.052 Uiso 1 1 calc R U . . .
H12B H 0.861953 0.214599 0.279783 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8817(3) -0.1019(11) 0.30970(12) 0.0428(12) Uani 1 1 d . . . . .
H13A H 0.852209 -0.247631 0.318108 0.051 Uiso 1 1 calc R U . . .
H13B H 0.919628 -0.193198 0.299097 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9181(3) 0.0713(10) 0.33421(12) 0.0429(12) Uani 1 1 d . . . . .
H14A H 0.880182 0.163622 0.344757 0.051 Uiso 1 1 calc R U . . .
H14B H 0.947868 0.216267 0.325828 0.051 Uiso 1 1 calc R U . . .
C15 C 0.9666(3) -0.1003(10) 0.35565(12) 0.0435(12) Uani 1 1 d . . . . .
H15A H 0.936866 -0.246275 0.363882 0.052 Uiso 1 1 calc R U . . .
H15B H 1.004683 -0.191489 0.345100 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0027(3) 0.0707(9) 0.38034(12) 0.0447(13) Uani 1 1 d . . . . .
H16A H 0.964659 0.160814 0.390987 0.054 Uiso 1 1 calc R U . . .
H16B H 1.032245 0.217343 0.372121 0.054 Uiso 1 1 calc R U . . .
C17 C 1.0516(3) -0.1018(10) 0.40162(11) 0.0440(12) Uani 1 1 d . . . . .
H17A H 1.022069 -0.249006 0.409747 0.053 Uiso 1 1 calc R U . . .
H17B H 1.089711 -0.191383 0.390962 0.053 Uiso 1 1 calc R U . . .
C18 C 1.0877(3) 0.0674(10) 0.42646(12) 0.0474(13) Uani 1 1 d . . . . .
H18A H 1.116393 0.217098 0.418342 0.057 Uiso 1 1 calc R U . . .
H18B H 1.049572 0.153697 0.437388 0.057 Uiso 1 1 calc R U . . .
C19 C 1.1375(3) -0.1032(12) 0.44723(12) 0.0512(13) Uani 1 1 d . . . . .
H19A H 1.174921 -0.193131 0.436232 0.061 Uiso 1 1 calc R U . . .
H19B H 1.108544 -0.250065 0.455715 0.061 Uiso 1 1 calc R U . . .
C20 C 1.1750(3) 0.0676(13) 0.47166(12) 0.0592(15) Uani 1 1 d . . . . .
H20A H 1.206921 -0.052132 0.483457 0.089 Uiso 1 1 calc R U . . .
H20B H 1.138474 0.147733 0.483464 0.089 Uiso 1 1 calc R U . . .
H20C H 1.203390 0.215043 0.463506 0.089 Uiso 1 1 calc R U . . .
C21 C 0.3710(3) 0.1396(12) -0.00446(13) 0.0524(14) Uani 1 1 d . . . . .
H21 H 0.409264 -0.002665 -0.006515 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3641(3) 0.3188(12) -0.03194(13) 0.0489(13) Uani 1 1 d . . . . .
C23 C 0.2949(3) 0.3735(12) -0.07749(12) 0.0511(14) Uani 1 1 d . . . . .
H23A H 0.339854 0.426706 -0.086490 0.061 Uiso 1 1 calc R U . . .
H23B H 0.268206 0.542946 -0.073016 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2483(3) 0.1887(12) -0.09791(13) 0.0497(13) Uani 1 1 d . . . . .
H24A H 0.207738 0.112962 -0.087521 0.060 Uiso 1 1 calc R U . . .
H24B H 0.277812 0.032234 -0.104069 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2177(3) 0.3457(11) -0.12466(12) 0.0485(13) Uani 1 1 d . . . . .
H25A H 0.258398 0.418894 -0.135141 0.058 Uiso 1 1 calc R U . . .
H25B H 0.189072 0.504330 -0.118409 0.058 Uiso 1 1 calc R U . . .
C26 C 0.1695(3) 0.1656(11) -0.14526(12) 0.0472(13) Uani 1 1 d . . . . .
H26A H 0.199384 0.016638 -0.152865 0.057 Uiso 1 1 calc R U . . .
H26B H 0.131501 0.078583 -0.134335 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1334(3) 0.3268(11) -0.17061(12) 0.0469(13) Uani 1 1 d . . . . .
H27A H 0.171532 0.415852 -0.181297 0.056 Uiso 1 1 calc R U . . .
H27B H 0.103276 0.474524 -0.162919 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0855(3) 0.1509(11) -0.19177(12) 0.0461(13) Uani 1 1 d . . . . .
H28A H 0.115635 0.004917 -0.199775 0.055 Uiso 1 1 calc R U . . .
H28B H 0.047583 0.059886 -0.181121 0.055 Uiso 1 1 calc R U . . .
C29 C 0.0490(3) 0.3183(10) -0.21676(12) 0.0440(12) Uani 1 1 d . . . . .
H29A H 0.087091 0.408684 -0.227403 0.053 Uiso 1 1 calc R U . . .
H29B H 0.019264 0.464999 -0.208697 0.053 Uiso 1 1 calc R U . . .
C30 C 0.0005(3) 0.1450(11) -0.23813(12) 0.0442(12) Uani 1 1 d . . . . .
H30A H 0.030255 -0.001029 -0.246313 0.053 Uiso 1 1 calc R U . . .
H30B H -0.037515 0.054078 -0.227516 0.053 Uiso 1 1 calc R U . . .
C31 C -0.0358(3) 0.3146(10) -0.26286(12) 0.0435(12) Uani 1 1 d . . . . .
H31A H 0.002265 0.405447 -0.273444 0.052 Uiso 1 1 calc R U . . .
H31B H -0.065430 0.460898 -0.254638 0.052 Uiso 1 1 calc R U . . .
C32 C -0.0844(3) 0.1442(11) -0.28426(12) 0.0436(12) Uani 1 1 d . . . . .
H32A H -0.054746 -0.001276 -0.292604 0.052 Uiso 1 1 calc R U . . .
H32B H -0.122348 0.052545 -0.273684 0.052 Uiso 1 1 calc R U . . .
C33 C -0.1209(3) 0.3159(10) -0.30884(12) 0.0436(12) Uani 1 1 d . . . . .
H33A H -0.082861 0.406813 -0.319462 0.052 Uiso 1 1 calc R U . . .
H33B H -0.150227 0.462187 -0.300472 0.052 Uiso 1 1 calc R U . . .
C34 C -0.1700(3) 0.1469(11) -0.33027(12) 0.0446(12) Uani 1 1 d . . . . .
H34A H -0.140703 0.000374 -0.338641 0.054 Uiso 1 1 calc R U . . .
H34B H -0.208144 0.056555 -0.319697 0.054 Uiso 1 1 calc R U . . .
C35 C -0.2059(3) 0.3195(10) -0.35470(12) 0.0444(12) Uani 1 1 d . . . . .
H35A H -0.167583 0.408823 -0.365316 0.053 Uiso 1 1 calc R U . . .
H35B H -0.234694 0.467031 -0.346284 0.053 Uiso 1 1 calc R U . . .
C36 C -0.2556(3) 0.1537(11) -0.37620(12) 0.0448(12) Uani 1 1 d . . . . .
H36A H -0.226876 0.005738 -0.384602 0.054 Uiso 1 1 calc R U . . .
H36B H -0.294080 0.065088 -0.365636 0.054 Uiso 1 1 calc R U . . .
C37 C -0.2910(3) 0.3282(11) -0.40064(12) 0.0464(13) Uani 1 1 d . . . . .
H37A H -0.320118 0.474905 -0.392213 0.056 Uiso 1 1 calc R U . . .
H37B H -0.252506 0.418509 -0.411032 0.056 Uiso 1 1 calc R U . . .
C38 C -0.3398(3) 0.1649(12) -0.42225(12) 0.0482(13) Uani 1 1 d . . . . .
H38A H -0.378391 0.074715 -0.411882 0.058 Uiso 1 1 calc R U . . .
H38B H -0.310763 0.018243 -0.430699 0.058 Uiso 1 1 calc R U . . .
C39 C -0.3751(3) 0.3404(12) -0.44664(12) 0.0519(13) Uani 1 1 d . . . . .
H39A H -0.336666 0.437297 -0.456499 0.062 Uiso 1 1 calc R U . . .
H39B H -0.405992 0.481763 -0.438280 0.062 Uiso 1 1 calc R U . . .
C40 C -0.4213(4) 0.1725(16) -0.46896(14) 0.0691(17) Uani 1 1 d . . . . .
H40A H -0.457598 0.066711 -0.459266 0.104 Uiso 1 1 calc R U . . .
H40B H -0.390093 0.046338 -0.478947 0.104 Uiso 1 1 calc R U . . .
H40C H -0.445270 0.298099 -0.482766 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
C1 O1 H1 109.5 . . ?
C2 O3 C3 114.3(4) . . ?
C21 O4 H4 109.5 . . ?
C22 O6 C23 117.2(4) . . ?
O1 C1 H1A 109.0 . . ?
O1 C1 C2 108.3(4) . . ?
O1 C1 C21 112.0(4) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 C21 109.6(4) . . ?
C21 C1 H1A 109.0 . . ?
O2 C2 O3 124.6(6) . . ?
O2 C2 C1 124.1(5) . . ?
O3 C2 C1 111.1(4) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 C4 110.6(5) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C3 C4 C5 112.6(5) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.7(5) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.2(4) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 C6 114.8(4) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C7 C8 C9 113.7(4) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.5(4) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.6(4) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.2(4) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 C13 113.8(4) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.9(4) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C13 C14 C15 113.7(4) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.0(4) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C15 C16 C17 113.8(4) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.2(4) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.1(4) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C18 C19 C20 114.1(4) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C1 109.1(5) . . ?
O4 C21 H21 109.6 . . ?
O4 C21 C22 110.1(4) . . ?
C1 C21 H21 109.6 . . ?
C22 C21 C1 108.9(4) . . ?
C22 C21 H21 109.6 . . ?
O5 C22 O6 125.0(5) . . ?
O5 C22 C21 124.6(5) . . ?
O6 C22 C21 110.4(4) . . ?
O6 C23 H23A 110.2 . . ?
O6 C23 H23B 110.2 . . ?
O6 C23 C24 107.7(4) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.6(4) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C24 C25 C26 113.6(4) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.8(4) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
C26 C27 C28 115.0(4) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.9(4) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C28 C29 C30 114.6(4) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.0(4) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C30 C31 C32 114.5(4) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.2(4) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C32 C33 C34 114.4(4) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.0(4) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C34 C35 C36 114.6(4) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 C35 114.2(4) . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C36 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C36 114.6(4) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C37 C38 C39 114.4(4) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C38 C39 C40 114.0(5) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C1 1.397(6) . ?
O2 C2 1.189(6) . ?
O3 C2 1.335(7) . ?
O3 C3 1.467(6) . ?
O4 H4 0.8200 . ?
O4 C21 1.410(6) . ?
O5 C22 1.179(6) . ?
O6 C22 1.343(6) . ?
O6 C23 1.464(6) . ?
C1 H1A 0.9800 . ?
C1 C2 1.529(8) . ?
C1 C21 1.549(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.502(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.521(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.520(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.515(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.515(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.525(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.513(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.522(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.530(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.519(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.524(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.517(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.525(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.518(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.518(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.524(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.513(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.518(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.520(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.515(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.521(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.521(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.527(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.516(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.520(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.518(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.523(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.511(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.524(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.513(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.511(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.513(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.518(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
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 C1 C2 O2 8.3(8) . . . . ?
O1 C1 C2 O3 -168.2(4) . . . . ?
O1 C1 C21 O4 -57.3(5) . . . . ?
O1 C1 C21 C22 62.9(5) . . . . ?
O3 C3 C4 C5 -168.0(4) . . . . ?
O4 C21 C22 O5 152.6(5) . . . . ?
O4 C21 C22 O6 -28.0(6) . . . . ?
O6 C23 C24 C25 171.9(4) . . . . ?
C1 C21 C22 O5 33.0(7) . . . . ?
C1 C21 C22 O6 -147.7(4) . . . . ?
C2 O3 C3 C4 -77.1(5) . . . . ?
C2 C1 C21 O4 62.9(5) . . . . ?
C2 C1 C21 C22 -176.9(4) . . . . ?
C3 O3 C2 O2 -0.6(8) . . . . ?
C3 O3 C2 C1 175.9(4) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C4 C5 C6 C7 -170.6(4) . . . . ?
C5 C6 C7 C8 179.1(4) . . . . ?
C6 C7 C8 C9 -176.1(4) . . . . ?
C7 C8 C9 C10 179.6(4) . . . . ?
C8 C9 C10 C11 -179.2(4) . . . . ?
C9 C10 C11 C12 -179.8(4) . . . . ?
C10 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C14 -180.0(4) . . . . ?
C12 C13 C14 C15 179.6(4) . . . . ?
C13 C14 C15 C16 -179.5(4) . . . . ?
C14 C15 C16 C17 -179.6(4) . . . . ?
C15 C16 C17 C18 -179.8(4) . . . . ?
C16 C17 C18 C19 -178.8(4) . . . . ?
C17 C18 C19 C20 178.6(4) . . . . ?
C21 C1 C2 O2 -114.1(6) . . . . ?
C21 C1 C2 O3 69.3(5) . . . . ?
C22 O6 C23 C24 168.3(4) . . . . ?
C23 O6 C22 O5 -5.1(8) . . . . ?
C23 O6 C22 C21 175.5(4) . . . . ?
C23 C24 C25 C26 -179.0(4) . . . . ?
C24 C25 C26 C27 174.9(4) . . . . ?
C25 C26 C27 C28 179.3(4) . . . . ?
C26 C27 C28 C29 179.2(4) . . . . ?
C27 C28 C29 C30 -179.7(4) . . . . ?
C28 C29 C30 C31 179.7(4) . . . . ?
C29 C30 C31 C32 -179.9(4) . . . . ?
C30 C31 C32 C33 179.7(4) . . . . ?
C31 C32 C33 C34 -179.7(4) . . . . ?
C32 C33 C34 C35 -179.8(4) . . . . ?
C33 C34 C35 C36 -179.6(4) . . . . ?
C34 C35 C36 C37 -179.8(4) . . . . ?
C35 C36 C37 C38 179.4(4) . . . . ?
C36 C37 C38 C39 -180.0(4) . . . . ?
C37 C38 C39 C40 177.4(4) . . . . ?
