data_exp_4957
_audit_creation_date              2017-05-09
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          'C16 H26 O3'
_chemical_formula_sum             'C16 H26 O3'
_chemical_formula_weight          266.37
_chemical_melting_point           433.45-433.85 K
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'

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

_cell_length_a                    7.4903(6)
_cell_length_b                    10.5587(10)
_cell_length_c                    11.2330(9)
_cell_angle_alpha                 63.805(9)
_cell_angle_beta                  72.976(7)
_cell_angle_gamma                 85.623(7)
_cell_volume                      760.77(11)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     5331
_cell_measurement_temperature     105.9
_cell_measurement_theta_max       70.9676
_cell_measurement_theta_min       4.5793
_exptl_absorpt_coefficient_mu     0.622
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.80743
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             colorless
_exptl_crystal_density_diffrn     1.163
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        block
_exptl_crystal_F_000              292
_exptl_crystal_size_max           0.34
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.25
_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents   0.0226
_diffrn_reflns_av_unetI/netI      0.0204
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_number             9049
_diffrn_reflns_theta_full         71.10
_diffrn_reflns_theta_max          71.10
_diffrn_reflns_theta_min          4.58
_diffrn_ambient_temperature       105.9
_diffrn_detector_area_resol_mean  16.0971
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00   14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -77.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00    5.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -37.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -73.00  -37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -37.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega  -70.00  -37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -77.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000  150.0000 72

#__ type_ start__ end____ width___ exp.time_
  7 omega  -15.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega  -26.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega   77.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega  -23.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000   60.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega    4.00   29.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   94.0000  130.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega    8.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   86.0000   29.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   11.00   36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   88.0000   80.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   11.00   36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   88.0000  -74.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   10.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000 -165.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   27.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   78.0000 -141.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   75.00  116.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   76.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
 18 omega   26.00   51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   78.0000  -58.0000 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   27.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   76.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
 20 omega   93.00  122.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  -33.0000 29

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00   66.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   72.0000  127.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   83.00  110.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   72.0000   89.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   34.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   72.0000   89.0000 36

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   79.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   75.0000   10.0000 42

#__ type_ start__ end____ width___ exp.time_
 25 omega   32.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  -33.0000 32

#__ type_ start__ end____ width___ exp.time_
 26 omega   33.00  124.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000 -110.0000 91

#__ type_ start__ end____ width___ exp.time_
 27 omega   36.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   70.0000  171.0000 85

#__ type_ start__ end____ width___ exp.time_
 28 omega   82.00  116.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 29 omega   39.00  113.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -119.0000  -76.0000 74

#__ type_ start__ end____ width___ exp.time_
 30 omega   62.00  135.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 73

#__ type_ start__ end____ width___ exp.time_
 31 omega   64.00  104.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -107.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  176.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 33 omega  135.00  161.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   38.00  104.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -108.0000  108.0000 66

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  126.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 36 omega   72.00  104.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 37 omega   45.00  134.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
 38 omega  117.00  174.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  108.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  164.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 83

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  172.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  154.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 73

#__ type_ start__ end____ width___ exp.time_
 43 omega  134.00  174.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 44 omega   82.00  128.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 45 omega   92.00  117.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   53.0000  -84.0000 25

#__ type_ start__ end____ width___ exp.time_
 46 omega   81.00  145.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
 47 omega   82.00  176.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  150.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
 49 omega  138.00  169.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 50 omega   81.00  135.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 51 omega  130.00  176.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 46
;
_diffrn_measurement_device_type   'Xcalibur, Eos, Gemini'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       -0.1278144000
_diffrn_orient_matrix_UB_12       0.0582419000
_diffrn_orient_matrix_UB_13       -0.0954651000
_diffrn_orient_matrix_UB_21       0.0631201000
_diffrn_orient_matrix_UB_22       0.1521374000
_diffrn_orient_matrix_UB_23       -0.0385338000
_diffrn_orient_matrix_UB_31       0.1615992000
_diffrn_orient_matrix_UB_32       0.0000566000
_diffrn_orient_matrix_UB_33       -0.1220602000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_type            'Cu K\a'
_diffrn_radiation_wavelength      1.5418
_diffrn_source                    'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%         ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_number          ?
_reflns_number_gt                 2738
_reflns_number_total              2894
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      66.97
_reflns_threshold_expression      >2sigma(I)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max          0.293
_refine_diff_density_min          -0.312
_refine_diff_density_rms          0.065
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.052
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      177
_refine_ls_number_reflns          2894
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0447
_refine_ls_R_factor_gt            0.0432
_refine_ls_restrained_S_all       1.052
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0635P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1107
_refine_ls_wR_factor_ref          0.1123
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
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_symmetry_multiplicity
  _atom_site_calc_flag
  _atom_site_refinement_flags
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 O2 O 0.28367(13) 0.16312(9) 0.46284(9) 0.0206(2) Uani 1 1 d . . .
 O3 O 0.32561(12) 0.37923(9) -0.00694(9) 0.0179(2) Uani 1 1 d . . .
 O1 O 0.72704(12) -0.05231(9) 0.05267(9) 0.0177(2) Uani 1 1 d . . .
 C4 C 0.33479(17) -0.22651(12) 0.40277(12) 0.0158(3) Uani 1 1 d . . .
 C6 C 0.20420(16) 0.00895(12) 0.38090(12) 0.0147(3) Uani 1 1 d . . .
 H6 H 0.1045 -0.0082 0.3553 0.018 Uiso 1 1 calc R . .
 C7 C 0.23131(16) 0.14908(13) 0.37638(12) 0.0150(3) Uani 1 1 d . . .
 C1 C 0.69912(16) 0.04085(12) 0.12025(12) 0.0144(3) Uani 1 1 d . . .
 C5 C 0.32050(17) -0.09238(12) 0.42100(12) 0.0148(3) Uani 1 1 d . . .
 H5 H 0.4009 -0.0793 0.4645 0.018 Uiso 1 1 calc R . .
 C10 C 0.54527(17) 0.26641(12) 0.11451(12) 0.0153(3) Uani 1 1 d . . .
 H10A H 0.5550 0.2200 0.2084 0.018 Uiso 1 1 calc R . .
 H10B H 0.5932 0.3638 0.0738 0.018 Uiso 1 1 calc R . .
 C9 C 0.33940(17) 0.26387(12) 0.11908(12) 0.0141(3) Uani 1 1 d . . .
 H9 H 0.3070 0.1754 0.1197 0.017 Uiso 1 1 calc R . .
 C2 C 0.55680(17) -0.07296(12) 0.16478(12) 0.0149(3) Uani 1 1 d . . .
 H2 H 0.4447 -0.0401 0.1344 0.018 Uiso 1 1 calc R . .
 C12 C 0.83836(18) 0.02566(14) 0.19830(13) 0.0198(3) Uani 1 1 d . . .
 H12A H 0.8454 -0.0726 0.2569 0.030 Uiso 1 1 calc R . .
 H12B H 0.7993 0.0759 0.2541 0.030 Uiso 1 1 calc R . .
 H12C H 0.9592 0.0640 0.1336 0.030 Uiso 1 1 calc R . .
 C11 C 0.66598(16) 0.19246(12) 0.03019(12) 0.0148(3) Uani 1 1 d . . .
 H11A H 0.6048 0.1932 -0.0352 0.018 Uiso 1 1 calc R . .
 H11B H 0.7857 0.2454 -0.0225 0.018 Uiso 1 1 calc R . .
 C14 C 0.33479(19) -0.35254(13) 0.54129(13) 0.0222(3) Uani 1 1 d . . .
 H14A H 0.4355 -0.3376 0.5713 0.033 Uiso 1 1 calc R . .
 H14B H 0.3509 -0.4377 0.5294 0.033 Uiso 1 1 calc R . .
 H14C H 0.2180 -0.3610 0.6097 0.033 Uiso 1 1 calc R . .
 C3 C 0.52592(17) -0.21232(12) 0.29356(13) 0.0167(3) Uani 1 1 d . . .
 H3A H 0.6259 -0.2212 0.3350 0.020 Uiso 1 1 calc R . .
 H3B H 0.5316 -0.2891 0.2675 0.020 Uiso 1 1 calc R . .
 C8 C 0.20432(17) 0.27507(12) 0.24851(13) 0.0156(3) Uani 1 1 d . . .
 H8 H 0.0760 0.2662 0.2467 0.019 Uiso 1 1 calc R . .
 C13 C 0.17471(18) -0.25137(13) 0.35479(13) 0.0184(3) Uani 1 1 d . . .
 H13A H 0.0572 -0.2539 0.4201 0.028 Uiso 1 1 calc R . .
 H13B H 0.1872 -0.3397 0.3489 0.028 Uiso 1 1 calc R . .
 H13C H 0.1795 -0.1760 0.2653 0.028 Uiso 1 1 calc R . .
 C15 C 0.23018(19) 0.41624(13) 0.24965(14) 0.0206(3) Uani 1 1 d . . .
 H15A H 0.1506 0.4150 0.3345 0.031 Uiso 1 1 calc R . .
 H15B H 0.1980 0.4910 0.1725 0.031 Uiso 1 1 calc R . .
 H15C H 0.3583 0.4317 0.2426 0.031 Uiso 1 1 calc R . .
 C16 C 0.16329(19) 0.36798(13) -0.04350(13) 0.0203(3) Uani 1 1 d . . .
 H16A H 0.1645 0.4472 -0.1300 0.030 Uiso 1 1 calc R . .
 H16B H 0.0537 0.3672 0.0274 0.030 Uiso 1 1 calc R . .
 H16C H 0.1620 0.2819 -0.0527 0.030 Uiso 1 1 calc R . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O2 C7 1.2158(15) . ?
 O3 C9 1.4291(14) . ?
 O3 C16 1.4207(15) . ?
 O1 C1 1.4569(14) . ?
 O1 C2 1.4558(14) . ?
 C4 C5 1.5097(16) . ?
 C4 C14 1.5375(16) . ?
 C4 C3 1.5553(17) . ?
 C4 C13 1.5324(17) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.4854(16) . ?
 C6 C5 1.3299(17) . ?
 C7 C8 1.5218(16) . ?
 C1 C2 1.4776(16) . ?
 C1 C12 1.5059(16) . ?
 C1 C11 1.5180(16) . ?
 C5 H5 0.9300 . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C10 C9 1.5297(16) . ?
 C10 C11 1.5388(16) . ?
 C9 H9 0.9800 . ?
 C9 C8 1.5568(17) . ?
 C2 H2 0.9800 . ?
 C2 C3 1.5127(16) . ?
 C12 H12A 0.9600 . ?
 C12 H12B 0.9600 . ?
 C12 H12C 0.9600 . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C8 H8 0.9800 . ?
 C8 C15 1.5238(16) . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?

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
 C16 O3 C9 113.82(9) . . ?
 C2 O1 C1 60.97(7) . . ?
 C5 C4 C14 108.89(10) . . ?
 C5 C4 C3 106.52(10) . . ?
 C5 C4 C13 112.81(10) . . ?
 C14 C4 C3 108.99(10) . . ?
 C13 C4 C14 109.27(10) . . ?
 C13 C4 C3 110.27(10) . . ?
 C7 C6 H6 119.5 . . ?
 C5 C6 H6 119.5 . . ?
 C5 C6 C7 120.92(11) . . ?
 O2 C7 C6 122.84(11) . . ?
 O2 C7 C8 122.19(11) . . ?
 C6 C7 C8 114.78(10) . . ?
 O1 C1 C2 59.48(7) . . ?
 O1 C1 C12 113.52(10) . . ?
 O1 C1 C11 114.53(9) . . ?
 C2 C1 C12 122.16(10) . . ?
 C2 C1 C11 119.46(10) . . ?
 C12 C1 C11 114.66(10) . . ?
 C4 C5 H5 116.8 . . ?
 C6 C5 C4 126.37(11) . . ?
 C6 C5 H5 116.8 . . ?
 H10A C10 H10B 107.9 . . ?
 C9 C10 H10A 109.1 . . ?
 C9 C10 H10B 109.1 . . ?
 C9 C10 C11 112.41(10) . . ?
 C11 C10 H10A 109.1 . . ?
 C11 C10 H10B 109.1 . . ?
 O3 C9 C10 105.73(9) . . ?
 O3 C9 H9 108.7 . . ?
 O3 C9 C8 111.66(9) . . ?
 C10 C9 H9 108.7 . . ?
 C10 C9 C8 113.08(10) . . ?
 C8 C9 H9 108.7 . . ?
 O1 C2 C1 59.56(7) . . ?
 O1 C2 H2 114.4 . . ?
 O1 C2 C3 117.07(10) . . ?
 C1 C2 H2 114.4 . . ?
 C1 C2 C3 125.62(10) . . ?
 C3 C2 H2 114.4 . . ?
 C1 C12 H12A 109.5 . . ?
 C1 C12 H12B 109.5 . . ?
 C1 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C1 C11 C10 112.94(10) . . ?
 C1 C11 H11A 109.0 . . ?
 C1 C11 H11B 109.0 . . ?
 C10 C11 H11A 109.0 . . ?
 C10 C11 H11B 109.0 . . ?
 H11A C11 H11B 107.8 . . ?
 C4 C14 H14A 109.5 . . ?
 C4 C14 H14B 109.5 . . ?
 C4 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C4 C3 H3A 109.1 . . ?
 C4 C3 H3B 109.1 . . ?
 C2 C3 C4 112.70(10) . . ?
 C2 C3 H3A 109.1 . . ?
 C2 C3 H3B 109.1 . . ?
 H3A C3 H3B 107.8 . . ?
 C7 C8 C9 107.51(9) . . ?
 C7 C8 H8 107.8 . . ?
 C7 C8 C15 112.90(10) . . ?
 C9 C8 H8 107.8 . . ?
 C15 C8 C9 112.86(10) . . ?
 C15 C8 H8 107.8 . . ?
 C4 C13 H13A 109.5 . . ?
 C4 C13 H13B 109.5 . . ?
 C4 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C8 C15 H15A 109.5 . . ?
 C8 C15 H15B 109.5 . . ?
 C8 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 O3 C16 H16A 109.5 . . ?
 O3 C16 H16B 109.5 . . ?
 O3 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O2 C7 C8 C9 119.26(12) . . . . ?
 O2 C7 C8 C15 -5.88(17) . . . . ?
 O3 C9 C8 C7 -179.36(9) . . . . ?
 O3 C9 C8 C15 -54.20(13) . . . . ?
 O1 C1 C2 C3 103.20(12) . . . . ?
 O1 C1 C11 C10 151.27(10) . . . . ?
 O1 C2 C3 C4 -176.61(9) . . . . ?
 C6 C7 C8 C9 -55.87(13) . . . . ?
 C6 C7 C8 C15 179.00(10) . . . . ?
 C7 C6 C5 C4 -166.39(11) . . . . ?
 C1 O1 C2 C3 -117.28(12) . . . . ?
 C1 C2 C3 C4 112.89(13) . . . . ?
 C5 C4 C3 C2 -49.40(13) . . . . ?
 C5 C6 C7 O2 -37.94(18) . . . . ?
 C5 C6 C7 C8 137.16(12) . . . . ?
 C10 C9 C8 C7 -60.25(12) . . . . ?
 C10 C9 C8 C15 64.90(13) . . . . ?
 C9 C10 C11 C1 -97.45(12) . . . . ?
 C2 O1 C1 C12 114.67(11) . . . . ?
 C2 O1 C1 C11 -111.00(11) . . . . ?
 C2 C1 C11 C10 83.81(13) . . . . ?
 C12 C1 C2 O1 -100.16(12) . . . . ?
 C12 C1 C2 C3 3.03(18) . . . . ?
 C12 C1 C11 C10 -74.93(13) . . . . ?
 C11 C1 C2 O1 102.74(11) . . . . ?
 C11 C1 C2 C3 -154.06(11) . . . . ?
 C11 C10 C9 O3 -82.77(11) . . . . ?
 C11 C10 C9 C8 154.75(10) . . . . ?
 C14 C4 C5 C6 -131.94(13) . . . . ?
 C14 C4 C3 C2 -166.73(10) . . . . ?
 C3 C4 C5 C6 110.66(13) . . . . ?
 C13 C4 C5 C6 -10.46(18) . . . . ?
 C13 C4 C3 C2 73.33(13) . . . . ?
 C16 O3 C9 C10 160.57(10) . . . . ?
 C16 O3 C9 C8 -76.05(12) . . . . ?

