#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/97/7159719.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_7159719
loop_
_publ_author_name
'Hussain, Akram'
'Sravanthi, Revoju'
'Katta, Sunitha'
'Ramachary, Dhevalapally B.'
_publ_section_title
;
 Two-step, high-yielding total synthesis of antibiotic pyrones.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              554
_journal_page_last               560
_journal_paper_doi               10.1039/d3ob01923c
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C16 H26 O3'
_chemical_formula_sum            'C16 H26 O3'
_chemical_formula_weight         266.36
_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             2023-07-25
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                81.850(2)
_cell_angle_beta                 88.334(2)
_cell_angle_gamma                87.904(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1560(2)
_cell_length_b                   10.2227(2)
_cell_length_c                   17.7959(4)
_cell_measurement_reflns_used    11092
_cell_measurement_temperature    298.3
_cell_measurement_theta_max      22.7630
_cell_measurement_theta_min      2.1550
_cell_volume                     1647.27(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.3
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  22.00   0.50    6.00    --  -14.97 -94.00   0.00  118
  2  ω    -37.00  53.00   0.50    6.00    --   16.22 -94.00  90.00  180
  3  ω    -37.00  53.00   0.50    6.00    --   16.22 -94.00 120.00  180
  4  ω    -43.00  20.00   0.50    6.00    --  -14.97 -91.00 173.00  126
  5  ω    -57.00  41.00   0.50    6.00    --   16.22 -30.00 -90.00  196
  6  ω    -37.00  22.00   0.50    6.00    --  -14.97 -94.00-150.00  118
  7  ω    -57.00  41.00   0.50    6.00    --   16.22 -30.00-180.00  196
  8  ω    -54.00  41.00   0.50    6.00    --   16.22 -45.00-180.00  190
  9  ω    -51.00  45.00   0.50    6.00    --  -14.97  91.00 -72.00  192
 10  ω    -19.00  44.00   0.50    6.00    --   16.22  91.00 -72.00  126
 11  ω    -63.00  75.00   0.50    6.00    --   16.22 -15.00 -90.00  276
 12  ω    -69.00 -10.00   0.50    6.00    --  -14.97 125.00-150.00  118
 13  ω    -69.00 -10.00   0.50    6.00    --  -14.97 125.00 -60.00  118
 14  ω    -69.00 -10.00   0.50    6.00    --  -14.97 125.00 -30.00  118
 15  ω    -31.00  -2.00   0.50    6.00    --   16.22 114.00  67.51   58
 16  ω    -39.00  55.00   0.50    6.00    --  -14.97  45.00  90.00  188
 17  ω    -44.00  52.00   0.50    6.00    --   16.22 -91.00 173.00  192
 18  ω    -57.00  41.00   0.50    6.00    --   16.22 -30.00 120.00  196
 19  ω    -88.00  16.00   0.50    6.00    --  -14.97 -77.00  60.00  208
 20  ω    -89.00  10.00   0.50    6.00    --  -14.97 -30.00 150.00  198
 21  ω    -89.00 -26.50   0.50    6.00    --  -14.97 -30.00 -90.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0457366000
_diffrn_orient_matrix_UB_12      0.0455818000
_diffrn_orient_matrix_UB_13      -0.0223840000
_diffrn_orient_matrix_UB_21      0.0064016000
_diffrn_orient_matrix_UB_22      -0.0426618000
_diffrn_orient_matrix_UB_23      -0.0281574000
_diffrn_orient_matrix_UB_31      -0.0622898000
_diffrn_orient_matrix_UB_32      0.0319468000
_diffrn_orient_matrix_UB_33      -0.0181182000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37961
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.954
_diffrn_reflns_theta_min         2.014
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0884
_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)+(0.1528P)²+0.3783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2591
_refine_ls_wR_factor_ref         0.3129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3313
_reflns_number_total             6897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01923c4.cif
_cod_data_source_block           dbr67
_cod_depositor_comments
;
Adding full bibliography for 7159717--7159719.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H52 O6'
_cod_original_formula_weight         532.73
_cod_original_formula_moiety         '2(C16 H26 O3)'
_cod_original_formula_units_Z            2
_cod_database_code               7159719
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O'
_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   0.992
_shelx_estimated_absorpt_t_min   0.983
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C13)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C2(H2A,H2B), C1(H1A,H1B), C18(H18A,H18B), C20(H20A,H20B),
 C19(H19A,H19B), C4(H4A,H4B), C3(H3A,H3B), C21(H21A,H21B), C5(H5A,H5B),
 C22(H22A,H22B), C6(H6A,H6B), C23(H23A,H23B), C7(H7A,H7B), C24(H24A,H24B),
 C8(H8A,H8B), C15(H15A,H15B), C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C11(H11)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C32(H29,H32A,H32B)
3.d Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.427
_oxdiff_exptl_absorpt_empirical_full_min 0.505
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
O001 O 0.3031(2) 0.44090(19) 0.42274(12) 0.0677(6) Uani 1 1 d . . . . .
O002 O 0.8029(2) -0.0841(2) 0.56731(14) 0.0769(7) Uani 1 1 d . . . . .
O003 O 0.5676(2) 0.1909(2) 0.42973(12) 0.0767(7) Uani 1 1 d . . . . .
H003 H 0.525759 0.241886 0.455517 0.115 Uiso 1 1 calc GR . . . .
O004 O 0.0745(2) 0.6676(2) 0.55787(12) 0.0786(7) Uani 1 1 d . . . . .
H004 H 0.026901 0.724836 0.531225 0.118 Uiso 1 1 calc GR . . . .
O005 O 0.9102(3) -0.1604(2) 0.46971(15) 0.0951(8) Uani 1 1 d . . . . .
O006 O 0.4136(3) 0.3287(3) 0.52000(15) 0.1152(10) Uani 1 1 d . . . . .
C26 C 0.2108(3) 0.5385(3) 0.39083(17) 0.0600(8) Uani 1 1 d . . . . .
C27 C 0.1362(3) 0.6155(3) 0.43428(17) 0.0579(7) Uani 1 1 d . . . . .
H27 H 0.074224 0.683299 0.412170 0.070 Uiso 1 1 calc R . . . .
C11 C 0.6375(3) 0.0967(3) 0.55449(18) 0.0618(8) Uani 1 1 d . . . . .
H11 H 0.578843 0.158428 0.575986 0.074 Uiso 1 1 calc R . . . .
C12 C 0.6473(3) 0.1009(3) 0.47460(18) 0.0598(8) Uani 1 1 d . . . . .
C13 C 0.7362(4) 0.0137(3) 0.4416(2) 0.0757(7) Uani 1 1 d . . . . .
C10 C 0.7127(3) 0.0041(3) 0.59820(19) 0.0693(9) Uani 1 1 d . . . . .
C28 C 0.1518(3) 0.5937(3) 0.51374(18) 0.0611(8) Uani 1 1 d . . . . .
C14 C 0.8204(3) -0.0795(3) 0.4903(2) 0.0708(9) Uani 1 1 d . . . . .
C30 C 0.3231(4) 0.4177(3) 0.49969(19) 0.0779(10) Uani 1 1 d . . . . .
C17 C 0.2089(4) 0.5478(3) 0.30695(19) 0.0792(10) Uani 1 1 d . . . . .
H17A H 0.304898 0.572910 0.286578 0.095 Uiso 1 1 calc R . . . .
H17B H 0.139755 0.617874 0.287782 0.095 Uiso 1 1 calc R . . . .
C29 C 0.2423(4) 0.4959(4) 0.54547(19) 0.0898(12) Uani 1 1 d . . . . .
C2 C 0.6534(5) 0.0876(3) 0.7232(2) 0.0876(11) Uani 1 1 d . . . . .
H2A H 0.552731 0.108663 0.709294 0.105 Uiso 1 1 calc R . . . .
H2B H 0.709887 0.164872 0.705446 0.105 Uiso 1 1 calc R . . . .
C1 C 0.7089(5) -0.0235(4) 0.6830(2) 0.0965(12) Uani 1 1 d . . . . .
H1A H 0.648112 -0.098874 0.698374 0.116 Uiso 1 1 calc R . . . .
H1B H 0.807107 -0.048552 0.699799 0.116 Uiso 1 1 calc R . . . .
C18 C 0.1694(5) 0.4233(3) 0.27755(19) 0.0892(11) Uani 1 1 d . . . . .
H18A H 0.076179 0.394314 0.299969 0.107 Uiso 1 1 calc R . . . .
H18B H 0.242533 0.354364 0.292909 0.107 Uiso 1 1 calc R . . . .
C20 C 0.1307(6) 0.3248(4) 0.1569(2) 0.1143(15) Uani 1 1 d . . . . .
H20A H 0.037946 0.290253 0.176811 0.137 Uiso 1 1 calc R . . . .
H20B H 0.206096 0.257904 0.171983 0.137 Uiso 1 1 calc R . . . .
C19 C 0.1594(5) 0.4432(4) 0.1917(2) 0.1038(13) Uani 1 1 d . . . . .
H19A H 0.082432 0.508932 0.177418 0.125 Uiso 1 1 calc R . . . .
H19B H 0.250539 0.479117 0.170216 0.125 Uiso 1 1 calc R . . . .
C4 C 0.6161(6) 0.1722(4) 0.8492(2) 0.1195(16) Uani 1 1 d . . . . .
H4A H 0.515384 0.197810 0.837358 0.143 Uiso 1 1 calc R . . . .
H4B H 0.675539 0.246780 0.829766 0.143 Uiso 1 1 calc R . . . .
C3 C 0.6599(6) 0.0608(4) 0.8079(2) 0.1095(14) Uani 1 1 d . . . . .
H3A H 0.597535 -0.012537 0.825584 0.131 Uiso 1 1 calc R . . . .
H3B H 0.759209 0.032614 0.821337 0.131 Uiso 1 1 calc R . . . .
C21 C 0.1259(6) 0.3480(5) 0.0711(2) 0.1274(17) Uani 1 1 d . . . . .
H21A H 0.044167 0.408437 0.056647 0.153 Uiso 1 1 calc R . . . .
H21B H 0.214358 0.391891 0.051876 0.153 Uiso 1 1 calc R . . . .
C5 C 0.6282(7) 0.1482(5) 0.9333(3) 0.1332(18) Uani 1 1 d . . . . .
H5A H 0.559523 0.080956 0.952964 0.160 Uiso 1 1 calc R . . . .
H5B H 0.725493 0.111606 0.944862 0.160 Uiso 1 1 calc R . . . .
C22 C 0.1125(7) 0.2317(5) 0.0332(3) 0.1341(18) Uani 1 1 d . . . . .
H22A H 0.022057 0.189686 0.050763 0.161 Uiso 1 1 calc R . . . .
H22B H 0.192132 0.169647 0.049058 0.161 Uiso 1 1 calc R . . . .
C6 C 0.6025(7) 0.2606(5) 0.9747(3) 0.1414(19) Uani 1 1 d . . . . .
H6A H 0.504434 0.295892 0.963711 0.170 Uiso 1 1 calc R . . . .
H6B H 0.669655 0.328437 0.954018 0.170 Uiso 1 1 calc R . . . .
C23 C 0.1136(8) 0.2556(5) -0.0522(3) 0.149(2) Uani 1 1 d . . . . .
H23A H 0.030647 0.313851 -0.067824 0.179 Uiso 1 1 calc R . . . .
H23B H 0.201218 0.302706 -0.069431 0.179 Uiso 1 1 calc R . . . .
C7 C 0.6169(8) 0.2392(6) 1.0583(3) 0.162(2) Uani 1 1 d . . . . .
H7A H 0.546276 0.174548 1.079229 0.195 Uiso 1 1 calc R . . . .
H7B H 0.713232 0.199877 1.069427 0.195 Uiso 1 1 calc R . . . .
C24 C 0.1086(10) 0.1408(7) -0.0919(4) 0.202(3) Uani 1 1 d . . . . .
H24A H 0.191425 0.082351 -0.076244 0.242 Uiso 1 1 calc R . . . .
H24B H 0.020816 0.093852 -0.074933 0.242 Uiso 1 1 calc R . . . .
C8 C 0.5979(10) 0.3519(8) 1.0988(4) 0.214(4) Uani 1 1 d . . . . .
H8A H 0.666824 0.417213 1.076733 0.257 Uiso 1 1 calc R . . . .
H8B H 0.500712 0.389868 1.088234 0.257 Uiso 1 1 calc R . . . .
C25 C 0.1103(11) 0.1642(8) -0.1722(4) 0.236(4) Uani 1 1 d . . . . .
H25A H 0.038508 0.232151 -0.188879 0.354 Uiso 1 1 calc GR . . . .
H25B H 0.088003 0.084397 -0.191494 0.354 Uiso 1 1 calc GR . . . .
H25C H 0.205345 0.192031 -0.190608 0.354 Uiso 1 1 calc GR . . . .
C9 C 0.6136(11) 0.3354(10) 1.1767(5) 0.285(6) Uani 1 1 d . . . . .
H9A H 0.548984 0.268789 1.200164 0.428 Uiso 1 1 calc GR . . . .
H9B H 0.589839 0.417385 1.195352 0.428 Uiso 1 1 calc GR . . . .
H9C H 0.712730 0.308496 1.188648 0.428 Uiso 1 1 calc GR . . . .
C16 C 0.8640(6) 0.0979(6) 0.3218(3) 0.154(2) Uani 1 1 d . . . . .
H16A H 0.870312 0.091608 0.268486 0.231 Uiso 1 1 calc GR . . . .
H16B H 0.955821 0.070161 0.344536 0.231 Uiso 1 1 calc GR . . . .
H16C H 0.841142 0.187864 0.328856 0.231 Uiso 1 1 calc GR . . . .
C15 C 0.7487(4) 0.0126(3) 0.35775(19) 0.0757(7) Uani 1 1 d . . . . .
H15A H 0.769334 -0.077221 0.347909 0.091 Uiso 1 1 calc R . . . .
H15B H 0.655900 0.042006 0.335119 0.091 Uiso 1 1 calc R . . . .
C31 C 0.2350(6) 0.4184(7) 0.6480(4) 0.183(3) Uani 1 1 d . . . . .
H31A H 0.150572 0.444702 0.677207 0.220 Uiso 1 1 calc R . . . .
H31B H 0.254348 0.323562 0.656694 0.220 Uiso 1 1 calc R . . . .
C32 C 0.3392(9) 0.4837(7) 0.6496(5) 0.213(4) Uani 1 1 d . . . . .
H29 H 0.357987 0.531324 0.599961 0.319 Uiso 1 1 calc GR . . . .
H32A H 0.422425 0.427444 0.664911 0.319 Uiso 1 1 calc GR . . . .
H32B H 0.321411 0.545270 0.685123 0.319 Uiso 1 1 calc GR . . . .
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
C26 O001 C30 121.7(2) . . ?
C10 O002 C14 121.5(2) . . ?
C12 O003 H003 109.5 . . ?
C28 O004 H004 109.5 . . ?
O001 C26 C17 112.6(2) . . ?
C27 C26 O001 120.2(3) . . ?
C27 C26 C17 127.2(3) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(3) . . ?
O003 C12 C11 120.0(2) . . ?
O003 C12 C13 118.6(3) . . ?
C13 C12 C11 121.4(3) . . ?
C12 C13 C14 117.4(3) . . ?
C12 C13 C15 123.5(3) . . ?
C14 C13 C15 119.1(3) . . ?
O002 C10 C1 111.4(3) . . ?
C11 C10 O002 120.9(3) . . ?
C11 C10 C1 127.6(3) . . ?
O004 C28 C27 120.4(2) . . ?
O004 C28 C29 119.8(3) . . ?
C29 C28 C27 119.9(3) . . ?
O002 C14 C13 119.4(3) . . ?
O005 C14 O002 115.1(3) . . ?
O005 C14 C13 125.5(3) . . ?
O001 C30 C29 118.1(3) . . ?
O006 C30 O001 114.3(3) . . ?
O006 C30 C29 127.6(3) . . ?
C26 C17 H17A 108.5 . . ?
C26 C17 H17B 108.5 . . ?
C26 C17 C18 115.1(3) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 C31 125.4(3) . . ?
C30 C29 C31 112.2(3) . . ?
H2A C2 H2B 107.5 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C1 C2 C3 114.8(3) . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C10 C1 H1A 108.3 . . ?
C10 C1 H1B 108.3 . . ?
C2 C1 C10 115.8(3) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 112.0(3) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H20A C20 H20B 107.6 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C19 C20 C21 114.5(4) . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
C20 C19 C18 116.2(3) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
H4A C4 H4B 107.3 . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
C3 C4 C5 116.6(4) . . ?
C5 C4 H4A 108.1 . . ?
C5 C4 H4B 108.1 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
C4 C3 C2 116.2(4) . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 C20 116.8(4) . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C4 C5 H5A 107.9 . . ?
C4 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 C4 117.8(5) . . ?
C6 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
C21 C22 H22A 108.2 . . ?
C21 C22 H22B 108.2 . . ?
C21 C22 C23 116.2(5) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C5 C6 H6A 107.7 . . ?
C5 C6 H6B 107.7 . . ?
C5 C6 C7 118.6(5) . . ?
H6A C6 H6B 107.1 . . ?
C7 C6 H6A 107.7 . . ?
C7 C6 H6B 107.7 . . ?
C22 C23 H23A 107.9 . . ?
C22 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C24 C23 C22 117.6(6) . . ?
C24 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
C6 C7 H7A 107.7 . . ?
C6 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 C6 118.4(6) . . ?
C8 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
C23 C24 H24A 108.0 . . ?
C23 C24 H24B 108.0 . . ?
H24A C24 H24B 107.2 . . ?
C25 C24 C23 117.2(7) . . ?
C25 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
C7 C8 H8A 107.4 . . ?
C7 C8 H8B 107.4 . . ?
H8A C8 H8B 106.9 . . ?
C9 C8 C7 119.7(8) . . ?
C9 C8 H8A 107.4 . . ?
C9 C8 H8B 107.4 . . ?
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 . . ?
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 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C13 C15 H15A 109.1 . . ?
C13 C15 H15B 109.1 . . ?
C16 C15 C13 112.5(3) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C29 C31 H31A 115.1 . . ?
C29 C31 H31B 115.1 . . ?
H31A C31 H31B 112.2 . . ?
C32 C31 C29 81.0(7) . . ?
C32 C31 H31A 115.1 . . ?
C32 C31 H31B 115.1 . . ?
C31 C32 H29 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H29 C32 H32A 109.5 . . ?
H29 C32 H32B 109.5 . . ?
H32A C32 H32B 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
O001 C26 1.356(3) . ?
O001 C30 1.373(4) . ?
O002 C10 1.363(3) . ?
O002 C14 1.369(4) . ?
O003 H003 0.8200 . ?
O003 C12 1.339(3) . ?
O004 H004 0.8200 . ?
O004 C28 1.336(3) . ?
O005 C14 1.230(3) . ?
O006 C30 1.230(4) . ?
C26 C27 1.336(4) . ?
C26 C17 1.483(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.411(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.417(4) . ?
C11 C10 1.322(4) . ?
C12 C13 1.368(4) . ?
C13 C14 1.416(4) . ?
C13 C15 1.494(5) . ?
C10 C1 1.495(5) . ?
C28 C29 1.345(4) . ?
C30 C29 1.399(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.503(5) . ?
C29 C31 1.885(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.492(5) . ?
C2 C3 1.496(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.518(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.470(5) . ?
C20 C21 1.513(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.479(6) . ?
C4 C5 1.488(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.459(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.459(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.505(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.482(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.456(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.445(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.415(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.384(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.468(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.188(7) . ?
C32 H29 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
