data_japb67-1
_audit_creation_date               2023-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C25 H30 O7'
_chemical_formula_sum              'C25 H30 O7'
_chemical_formula_weight           442.49
_chemical_melting_point            ?
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'

_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.
;
_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_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     7.9422(11)
_cell_length_b                     9.7764(15)
_cell_length_c                     15.865(2)
_cell_angle_alpha                  103.980(12)
_cell_angle_beta                   96.137(12)
_cell_angle_gamma                  104.119(11)
_cell_volume                       1141.1(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      8892
_cell_measurement_temperature      150
_cell_measurement_theta_max        28.69
_cell_measurement_theta_min        2.25
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.094
_exptl_absorpt_correction_T_max    0.8018
_exptl_absorpt_correction_T_min    0.4038
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.288
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         needles
_exptl_crystal_F_000               472
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 3 1 6 3.3412
 27 -11 30 1.4582
 2 -1 0 1.4132
 17 -5 -30 2.0514
 -19 30 -9 5.2673
 -3 7 30 2.4040
 -5 -1 2 3.8689
 -6 -1 -15 2.6580
 -14 7 -15 1.4964
 -30 17 4 2.1535
 -7 0 15 2.5411
 21 -30 11 4.7658
 0 -1 -30 2.1937
 -5 7 -30 2.2475

_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0389
_diffrn_reflns_av_unetI/netI       0.0546
_diffrn_reflns_Laue_measured_fraction_full  0.985
_diffrn_reflns_Laue_measured_fraction_max  0.864
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              10592
_diffrn_reflns_point_group_measured_fraction_full  0.985
_diffrn_reflns_point_group_measured_fraction_max  0.864
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.123
_diffrn_reflns_theta_min           2.687
_diffrn_ambient_temperature        150
_diffrn_detector                   'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean   13.33
_diffrn_measured_fraction_theta_full  0.985
_diffrn_measured_fraction_theta_max  0.864
_diffrn_measurement_details
;
 575 frames, detector distance = 60 mm
;
_diffrn_measurement_device         'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type    'STOE STADIVARI'
_diffrn_measurement_method         'rotation method, ω scans'
_diffrn_radiation_collimation      '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator    'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm    270
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     Axo_Mo
_diffrn_source_current             1.00
_diffrn_source_power               0.050
_diffrn_source_voltage             50
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3488
_reflns_number_total               5295
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.548
_refine_diff_density_min           -0.402
_refine_diff_density_rms           0.065
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.173
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       304
_refine_ls_number_reflns           5295
_refine_ls_number_restraints       8
_refine_ls_R_factor_all            0.0899
_refine_ls_R_factor_gt             0.0634
_refine_ls_restrained_S_all        1.179
_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)+(0.1249P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1949
_refine_ls_wR_factor_ref           0.2190
_refine_special_details            ?
_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 C(H,H,H,H,H,H) groups
2. Restrained distances
 O006-C00W \\sim O006-C00X
 with sigma of 0.02
 C00U-C00W \\sim C00U-C00X
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00X \\sim C00W: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
4. Others
 Sof(H)=Sof(HA)=Sof(HB)=Sof(C00X)=Sof(H1)=Sof(HF)=1-FVAR(1)
 Sof(H00W)=Sof(H00X)=Sof(H00Y)=Sof(C00W)=Sof(H00)=Sof(HE)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00G(H00G)
5.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00O(H00I,H00J), C00T(H00U,H00V), C00W(H00,HE), C00X(H1,HF)
5.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00L(H00L), C00M(H00M), C00N(H00N), C00Q(H00Q)
5.d Idealised Me refined as rotating group:
 C00H(H00C,H00E,H00H), C00P(H00K,H00O,H00P), C00S(H00R,H00S,H00T), C00U(H00W,
 H00X,H00Y), C00U(H,HA,HB), C00V(H00Z,HC,HD)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.20894(18) 0.92198(15) 0.17585(10) 0.0330(4) Uani 1 1 d . . . . .
 O002 O 0.41777(17) 0.52799(15) 0.20745(9) 0.0313(4) Uani 1 1 d . . . . .
 O003 O 0.67658(19) 0.83073(17) 0.02927(10) 0.0362(4) Uani 1 1 d . . . . .
 O004 O 0.1871(3) 0.7588(2) 0.55370(11) 0.0560(5) Uani 1 1 d . . . . .
 O005 O 0.3748(2) 0.6383(3) 0.50124(11) 0.0607(6) Uani 1 1 d . . . . .
 O006 O 0.0006(3) 0.8314(3) 0.39349(15) 0.0800(8) Uani 1 1 d D . . . .
 C007 C 0.3280(2) 0.8442(2) 0.15556(13) 0.0259(4) Uani 1 1 d . . . . .
 C008 C 0.5625(2) 0.7907(2) 0.08334(13) 0.0280(4) Uani 1 1 d . . . . .
 C009 C 0.3157(2) 0.7255(2) 0.19078(12) 0.0254(4) Uani 1 1 d . . . . .
 C00A C 0.0592(2) 0.5317(2) 0.21063(13) 0.0260(4) Uani 1 1 d . . . . .
 O00B O -0.1628(3) 0.6207(3) 0.40443(17) 0.0834(8) Uani 1 1 d . . . . .
 C00C C 0.2690(3) 0.7212(2) 0.34394(13) 0.0285(4) Uani 1 1 d . . . . .
 H00A H 0.306554 0.828795 0.370664 0.034 Uiso 1 1 calc R U . . .
 H00B H 0.375688 0.685928 0.345557 0.034 Uiso 1 1 calc R U . . .
 C00D C 0.5554(2) 0.6722(2) 0.11657(13) 0.0285(4) Uani 1 1 d . . . . .
 H00D H 0.632617 0.612691 0.102981 0.034 Uiso 1 1 calc R U . . .
 C00E C 0.4327(2) 0.6415(2) 0.17044(13) 0.0264(4) Uani 1 1 d . . . . .
 C00F C 0.4508(3) 0.8786(2) 0.10235(13) 0.0282(4) Uani 1 1 d . . . . .
 H00F H 0.458079 0.960685 0.079447 0.034 Uiso 1 1 calc R U . . .
 C00G C 0.1804(2) 0.6873(2) 0.24827(12) 0.0253(4) Uani 1 1 d . . . . .
 H00G H 0.103818 0.754661 0.247659 0.030 Uiso 1 1 calc R U . . .
 C00H C 0.5390(3) 0.4426(2) 0.19436(15) 0.0336(5) Uani 1 1 d . . . . .
 H00C H 0.525984 0.394569 0.131256 0.050 Uiso 1 1 calc R U . . .
 H00E H 0.515089 0.367795 0.226375 0.050 Uiso 1 1 calc R U . . .
 H00H H 0.659616 0.506370 0.216436 0.050 Uiso 1 1 calc R U . . .
 C00I C 0.0185(3) 0.4375(2) 0.26275(14) 0.0299(5) Uani 1 1 d . . . . .
 C00J C 0.1452(3) 0.6484(2) 0.39854(13) 0.0302(5) Uani 1 1 d . . . . .
 C00K C 0.2373(3) 0.6911(2) 0.49388(14) 0.0369(5) Uani 1 1 d . . . . .
 C00L C -0.0185(3) 0.4857(2) 0.12162(14) 0.0328(5) Uani 1 1 d . . . . .
 H00L H 0.007584 0.550847 0.086000 0.039 Uiso 1 1 calc R U . . .
 C00M C -0.0973(3) 0.2976(2) 0.22416(17) 0.0378(5) Uani 1 1 d . . . . .
 H00M H -0.125970 0.232315 0.259514 0.045 Uiso 1 1 calc R U . . .
 C00N C -0.1324(3) 0.3474(3) 0.08459(16) 0.0401(6) Uani 1 1 d . . . . .
 H00N H -0.184211 0.317714 0.023907 0.048 Uiso 1 1 calc R U . . .
 C00O C 0.0968(3) 0.4824(2) 0.35855(14) 0.0361(5) Uani 1 1 d . . . . .
 H00I H 0.203993 0.448782 0.366022 0.043 Uiso 1 1 calc R U . . .
 H00J H 0.011343 0.433840 0.390685 0.043 Uiso 1 1 calc R U . . .
 C00P C 0.8011(3) 0.7492(3) 0.01144(16) 0.0399(5) Uani 1 1 d . . . . .
 H00K H 0.873836 0.787099 -0.028529 0.060 Uiso 1 1 calc R U . . .
 H00O H 0.738472 0.645466 -0.016194 0.060 Uiso 1 1 calc R U . . .
 H00P H 0.876806 0.758878 0.066796 0.060 Uiso 1 1 calc R U . . .
 C00Q C -0.1708(3) 0.2523(2) 0.13574(17) 0.0446(6) Uani 1 1 d . . . . .
 H00Q H -0.247516 0.156121 0.110317 0.054 Uiso 1 1 calc R U . . .
 C00R C -0.0236(3) 0.6971(3) 0.39942(15) 0.0432(6) Uani 1 1 d . . . . .
 C00S C 0.2067(3) 1.0369(3) 0.13665(17) 0.0441(6) Uani 1 1 d . . . . .
 H00R H 0.186557 0.998129 0.072292 0.066 Uiso 1 1 calc R U . . .
 H00S H 0.320121 1.112661 0.156582 0.066 Uiso 1 1 calc R U . . .
 H00T H 0.111809 1.079743 0.153883 0.066 Uiso 1 1 calc R U . . .
 C00T C 0.4755(4) 0.6700(4) 0.58906(16) 0.0600(8) Uani 1 1 d . . . . .
 H00U H 0.506819 0.581080 0.596580 0.072 Uiso 1 1 calc R U . . .
 H00V H 0.403098 0.697980 0.633802 0.072 Uiso 1 1 calc R U . . .
 C00U C -0.1720(4) 0.9381(3) 0.31322(19) 0.0627(8) Uani 1 1 d D . . . .
 H00W H -0.234851 0.838771 0.276428 0.094 Uiso 0.448(7) 1 calc R U P A 1
 H00X H -0.071224 0.978747 0.287366 0.094 Uiso 0.448(7) 1 calc R U P A 1
 H00Y H -0.252003 1.000571 0.316316 0.094 Uiso 0.448(7) 1 calc R U P A 1
 H H -0.141828 0.883442 0.259293 0.094 Uiso 0.552(7) 1 calc R U P A 2
 HA H -0.079740 1.030980 0.338996 0.094 Uiso 0.552(7) 1 calc R U P A 2
 HB H -0.284984 0.958345 0.298936 0.094 Uiso 0.552(7) 1 calc R U P A 2
 C00V C 0.6378(5) 0.7907(4) 0.6023(2) 0.0922(12) Uani 1 1 d . . . . .
 H00Z H 0.706377 0.764734 0.556126 0.138 Uiso 1 1 calc R U . . .
 HC H 0.708344 0.806990 0.660242 0.138 Uiso 1 1 calc R U . . .
 HD H 0.606375 0.880519 0.599263 0.138 Uiso 1 1 calc R U . . .
 C00W C -0.1073(10) 0.9324(8) 0.4047(5) 0.0512(15) Uani 0.448(7) 1 d D U P A
 1
 H00 H -0.036899 1.030938 0.441759 0.061 Uiso 0.448(7) 1 calc R U P A 1
 HE H -0.207921 0.896711 0.433135 0.061 Uiso 0.448(7) 1 calc R U P A 1
 C00X C -0.1856(7) 0.8541(7) 0.3742(4) 0.0487(13) Uani 0.552(7) 1 d D U P A 2
 H1 H -0.276025 0.758558 0.348769 0.058 Uiso 0.552(7) 1 calc R U P A 2
 HF H -0.217586 0.906994 0.428939 0.058 Uiso 0.552(7) 1 calc R U P A 2


_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
 O001 C007 1.369(2) . ?
 O001 C00S 1.412(3) . ?
 O002 C00E 1.362(2) . ?
 O002 C00H 1.421(2) . ?
 O003 C008 1.366(2) . ?
 O003 C00P 1.425(2) . ?
 O004 C00K 1.185(3) . ?
 O005 C00K 1.323(3) . ?
 O005 C00T 1.453(3) . ?
 O006 C00R 1.308(3) . ?
 O006 C00W 1.449(6) . ?
 O006 C00X 1.557(5) . ?
 C007 C009 1.392(3) . ?
 C007 C00F 1.389(3) . ?
 C008 C00D 1.376(3) . ?
 C008 C00F 1.385(3) . ?
 C009 C00E 1.397(3) . ?
 C009 C00G 1.518(2) . ?
 C00A C00G 1.523(3) . ?
 C00A C00I 1.385(3) . ?
 C00A C00L 1.396(3) . ?
 O00B C00R 1.196(3) . ?
 C00C H00A 0.9900 . ?
 C00C H00B 0.9900 . ?
 C00C C00G 1.524(3) . ?
 C00C C00J 1.537(3) . ?
 C00D H00D 0.9500 . ?
 C00D C00E 1.389(3) . ?
 C00F H00F 0.9500 . ?
 C00G H00G 1.0000 . ?
 C00H H00C 0.9800 . ?
 C00H H00E 0.9800 . ?
 C00H H00H 0.9800 . ?
 C00I C00M 1.398(3) . ?
 C00I C00O 1.494(3) . ?
 C00J C00K 1.519(3) . ?
 C00J C00O 1.527(3) . ?
 C00J C00R 1.528(3) . ?
 C00L H00L 0.9500 . ?
 C00L C00N 1.377(3) . ?
 C00M H00M 0.9500 . ?
 C00M C00Q 1.380(4) . ?
 C00N H00N 0.9500 . ?
 C00N C00Q 1.377(4) . ?
 C00O H00I 0.9900 . ?
 C00O H00J 0.9900 . ?
 C00P H00K 0.9800 . ?
 C00P H00O 0.9800 . ?
 C00P H00P 0.9800 . ?
 C00Q H00Q 0.9500 . ?
 C00S H00R 0.9800 . ?
 C00S H00S 0.9800 . ?
 C00S H00T 0.9800 . ?
 C00T H00U 0.9900 . ?
 C00T H00V 0.9900 . ?
 C00T C00V 1.476(4) . ?
 C00U H00W 0.9800 . ?
 C00U H00X 0.9800 . ?
 C00U H00Y 0.9800 . ?
 C00U H 0.9800 . ?
 C00U HA 0.9800 . ?
 C00U HB 0.9800 . ?
 C00U C00W 1.506(7) . ?
 C00U C00X 1.409(6) . ?
 C00V H00Z 0.9800 . ?
 C00V HC 0.9800 . ?
 C00V HD 0.9800 . ?
 C00W H00 0.9900 . ?
 C00W HE 0.9900 . ?
 C00X H1 0.9900 . ?
 C00X HF 0.9900 . ?

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
 C007 O001 C00S 117.68(15) . . ?
 C00E O002 C00H 118.63(15) . . ?
 C008 O003 C00P 117.16(16) . . ?
 C00K O005 C00T 117.51(19) . . ?
 C00R O006 C00W 133.1(4) . . ?
 C00R O006 C00X 106.9(3) . . ?
 O001 C007 C009 115.21(16) . . ?
 O001 C007 C00F 122.88(17) . . ?
 C00F C007 C009 121.90(18) . . ?
 O003 C008 C00D 123.65(18) . . ?
 O003 C008 C00F 114.76(18) . . ?
 C00D C008 C00F 121.58(18) . . ?
 C007 C009 C00E 117.14(17) . . ?
 C007 C009 C00G 121.85(16) . . ?
 C00E C009 C00G 121.01(17) . . ?
 C00I C00A C00G 122.00(17) . . ?
 C00I C00A C00L 119.32(18) . . ?
 C00L C00A C00G 118.63(18) . . ?
 H00A C00C H00B 107.9 . . ?
 C00G C00C H00A 109.2 . . ?
 C00G C00C H00B 109.2 . . ?
 C00G C00C C00J 111.94(16) . . ?
 C00J C00C H00A 109.2 . . ?
 C00J C00C H00B 109.2 . . ?
 C008 C00D H00D 120.8 . . ?
 C008 C00D C00E 118.46(17) . . ?
 C00E C00D H00D 120.8 . . ?
 O002 C00E C009 115.13(16) . . ?
 O002 C00E C00D 122.65(17) . . ?
 C00D C00E C009 122.23(18) . . ?
 C007 C00F H00F 120.7 . . ?
 C008 C00F C007 118.68(18) . . ?
 C008 C00F H00F 120.7 . . ?
 C009 C00G C00A 112.30(15) . . ?
 C009 C00G C00C 110.90(15) . . ?
 C009 C00G H00G 106.4 . . ?
 C00A C00G C00C 113.92(16) . . ?
 C00A C00G H00G 106.4 . . ?
 C00C C00G H00G 106.4 . . ?
 O002 C00H H00C 109.5 . . ?
 O002 C00H H00E 109.5 . . ?
 O002 C00H H00H 109.5 . . ?
 H00C C00H H00E 109.5 . . ?
 H00C C00H H00H 109.5 . . ?
 H00E C00H H00H 109.5 . . ?
 C00A C00I C00M 118.9(2) . . ?
 C00A C00I C00O 121.27(18) . . ?
 C00M C00I C00O 119.9(2) . . ?
 C00K C00J C00C 109.63(17) . . ?
 C00K C00J C00O 110.73(17) . . ?
 C00K C00J C00R 106.76(16) . . ?
 C00O C00J C00C 108.02(16) . . ?
 C00O C00J C00R 109.14(18) . . ?
 C00R C00J C00C 112.58(18) . . ?
 O004 C00K O005 125.0(2) . . ?
 O004 C00K C00J 123.6(2) . . ?
 O005 C00K C00J 111.38(17) . . ?
 C00A C00L H00L 119.4 . . ?
 C00N C00L C00A 121.1(2) . . ?
 C00N C00L H00L 119.4 . . ?
 C00I C00M H00M 119.3 . . ?
 C00Q C00M C00I 121.3(2) . . ?
 C00Q C00M H00M 119.3 . . ?
 C00L C00N H00N 120.1 . . ?
 C00Q C00N C00L 119.8(2) . . ?
 C00Q C00N H00N 120.1 . . ?
 C00I C00O C00J 112.17(17) . . ?
 C00I C00O H00I 109.2 . . ?
 C00I C00O H00J 109.2 . . ?
 C00J C00O H00I 109.2 . . ?
 C00J C00O H00J 109.2 . . ?
 H00I C00O H00J 107.9 . . ?
 O003 C00P H00K 109.5 . . ?
 O003 C00P H00O 109.5 . . ?
 O003 C00P H00P 109.5 . . ?
 H00K C00P H00O 109.5 . . ?
 H00K C00P H00P 109.5 . . ?
 H00O C00P H00P 109.5 . . ?
 C00M C00Q H00Q 120.2 . . ?
 C00N C00Q C00M 119.6(2) . . ?
 C00N C00Q H00Q 120.2 . . ?
 O006 C00R C00J 112.5(2) . . ?
 O00B C00R O006 123.6(2) . . ?
 O00B C00R C00J 123.8(3) . . ?
 O001 C00S H00R 109.5 . . ?
 O001 C00S H00S 109.5 . . ?
 O001 C00S H00T 109.5 . . ?
 H00R C00S H00S 109.5 . . ?
 H00R C00S H00T 109.5 . . ?
 H00S C00S H00T 109.5 . . ?
 O005 C00T H00U 109.6 . . ?
 O005 C00T H00V 109.6 . . ?
 O005 C00T C00V 110.1(2) . . ?
 H00U C00T H00V 108.1 . . ?
 C00V C00T H00U 109.6 . . ?
 C00V C00T H00V 109.6 . . ?
 H00W C00U H00X 109.5 . . ?
 H00W C00U H00Y 109.5 . . ?
 H00X C00U H00Y 109.5 . . ?
 H C00U HA 109.5 . . ?
 H C00U HB 109.5 . . ?
 HA C00U HB 109.5 . . ?
 C00W C00U H00W 109.5 . . ?
 C00W C00U H00X 109.5 . . ?
 C00W C00U H00Y 109.5 . . ?
 C00X C00U H 109.5 . . ?
 C00X C00U HA 109.5 . . ?
 C00X C00U HB 109.5 . . ?
 C00T C00V H00Z 109.5 . . ?
 C00T C00V HC 109.5 . . ?
 C00T C00V HD 109.5 . . ?
 H00Z C00V HC 109.5 . . ?
 H00Z C00V HD 109.5 . . ?
 HC C00V HD 109.5 . . ?
 O006 C00W C00U 105.8(4) . . ?
 O006 C00W H00 110.6 . . ?
 O006 C00W HE 110.6 . . ?
 C00U C00W H00 110.6 . . ?
 C00U C00W HE 110.6 . . ?
 H00 C00W HE 108.7 . . ?
 O006 C00X H1 110.7 . . ?
 O006 C00X HF 110.7 . . ?
 C00U C00X O006 105.1(3) . . ?
 C00U C00X H1 110.7 . . ?
 C00U C00X HF 110.7 . . ?
 H1 C00X HF 108.8 . . ?

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
 O001 C007 C009 C00E 178.89(16) . . . . ?
 O001 C007 C009 C00G -0.6(3) . . . . ?
 O001 C007 C00F C008 -178.08(17) . . . . ?
 O003 C008 C00D C00E -179.49(17) . . . . ?
 O003 C008 C00F C007 178.79(17) . . . . ?
 C007 C009 C00E O002 178.99(16) . . . . ?
 C007 C009 C00E C00D -0.8(3) . . . . ?
 C007 C009 C00G C00A 121.9(2) . . . . ?
 C007 C009 C00G C00C -109.3(2) . . . . ?
 C008 C00D C00E O002 -178.94(17) . . . . ?
 C008 C00D C00E C009 0.8(3) . . . . ?
 C009 C007 C00F C008 0.7(3) . . . . ?
 C00A C00I C00M C00Q 0.1(3) . . . . ?
 C00A C00I C00O C00J 27.1(3) . . . . ?
 C00A C00L C00N C00Q 0.0(3) . . . . ?
 C00C C00J C00K O004 117.4(2) . . . . ?
 C00C C00J C00K O005 -65.2(2) . . . . ?
 C00C C00J C00O C00I -55.5(2) . . . . ?
 C00C C00J C00R O006 -30.9(3) . . . . ?
 C00C C00J C00R O00B 148.6(2) . . . . ?
 C00D C008 C00F C007 -0.7(3) . . . . ?
 C00E C009 C00G C00A -57.5(2) . . . . ?
 C00E C009 C00G C00C 71.2(2) . . . . ?
 C00F C007 C009 C00E 0.0(3) . . . . ?
 C00F C007 C009 C00G -179.47(17) . . . . ?
 C00F C008 C00D C00E -0.1(3) . . . . ?
 C00G C009 C00E O002 -1.5(3) . . . . ?
 C00G C009 C00E C00D 178.68(17) . . . . ?
 C00G C00A C00I C00M 178.33(17) . . . . ?
 C00G C00A C00I C00O -2.1(3) . . . . ?
 C00G C00A C00L C00N -178.48(17) . . . . ?
 C00G C00C C00J C00K -177.56(16) . . . . ?
 C00G C00C C00J C00O 61.7(2) . . . . ?
 C00G C00C C00J C00R -58.9(2) . . . . ?
 C00H O002 C00E C009 -176.25(16) . . . . ?
 C00H O002 C00E C00D 3.6(3) . . . . ?
 C00I C00A C00G C009 134.49(18) . . . . ?
 C00I C00A C00G C00C 7.4(2) . . . . ?
 C00I C00A C00L C00N -1.1(3) . . . . ?
 C00I C00M C00Q C00N -1.2(3) . . . . ?
 C00J C00C C00G C009 -165.32(16) . . . . ?
 C00J C00C C00G C00A -37.5(2) . . . . ?
 C00K O005 C00T C00V -101.0(3) . . . . ?
 C00K C00J C00O C00I -175.55(17) . . . . ?
 C00K C00J C00R O006 89.4(2) . . . . ?
 C00K C00J C00R O00B -91.0(3) . . . . ?
 C00L C00A C00G C009 -48.2(2) . . . . ?
 C00L C00A C00G C00C -175.36(16) . . . . ?
 C00L C00A C00I C00M 1.1(3) . . . . ?
 C00L C00A C00I C00O -179.33(18) . . . . ?
 C00L C00N C00Q C00M 1.2(3) . . . . ?
 C00M C00I C00O C00J -153.33(18) . . . . ?
 C00O C00I C00M C00Q -179.52(19) . . . . ?
 C00O C00J C00K O004 -123.6(2) . . . . ?
 C00O C00J C00K O005 53.9(2) . . . . ?
 C00O C00J C00R O006 -150.9(2) . . . . ?
 C00O C00J C00R O00B 28.7(3) . . . . ?
 C00P O003 C008 C00D -3.9(3) . . . . ?
 C00P O003 C008 C00F 176.62(18) . . . . ?
 C00R O006 C00W C00U -106.6(5) . . . . ?
 C00R O006 C00X C00U -141.1(4) . . . . ?
 C00R C00J C00K O004 -4.9(3) . . . . ?
 C00R C00J C00K O005 172.6(2) . . . . ?
 C00R C00J C00O C00I 67.2(2) . . . . ?
 C00S O001 C007 C009 -175.45(18) . . . . ?
 C00S O001 C007 C00F 3.4(3) . . . . ?
 C00T O005 C00K O004 -2.3(4) . . . . ?
 C00T O005 C00K C00J -179.7(2) . . . . ?
 C00W O006 C00R O00B 11.3(6) . . . . ?
 C00W O006 C00R C00J -169.1(4) . . . . ?
 C00X O006 C00R O00B -11.9(4) . . . . ?
 C00X O006 C00R C00J 167.7(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_STOE_detector_distance            '60.0 mm'
_STOE_detector_pixelsize_x         '0.075 mm'
_STOE_detector_pixelsize_y         '0.075 mm'
_STOE_detector_size_x              '8.0 cm'
_STOE_detector_size_y              '7.7 cm'
_STOE_evaluation_integration_A     14.5
_STOE_evaluation_integration_B     0.7
_STOE_evaluation_integration_EMS   0.013
_STOE_evaluation_LANA_BIS_l_even_max  -
_STOE_evaluation_LANA_BIS_l_odd_max  -
_STOE_evaluation_LANA_BOS_l_even_max  4
_STOE_evaluation_LANA_BOS_l_odd_max  1
_STOE_evaluation_LANA_completeness  86.2
_STOE_evaluation_LANA_DXS_max_order  3
_STOE_evaluation_LANA_DYS_max_order  3
_STOE_evaluation_LANA_FS_max_order  3
_STOE_evaluation_LANA_max_2theta_available  58.3
_STOE_evaluation_LANA_max_2theta_desired  58.3
_STOE_evaluation_LANA_mean_redundancy  2.0
_STOE_evaluation_LANA_number_refls_after_OR  10592
_STOE_evaluation_LANA_number_refls_outliers  640
_STOE_evaluation_LANA_number_refls_total  11232
_STOE_evaluation_LANA_number_refls_unique  5295
_STOE_evaluation_LANA_number_refls_written  10592
_STOE_evaluation_LANA_OR_c1        0.050
_STOE_evaluation_LANA_OR_c2        0
_STOE_evaluation_LANA_OR_c3        0
_STOE_evaluation_LANA_OR_c4        1.0
_STOE_evaluation_LANA_point_group  -1
_STOE_evaluation_LANA_table
;
----------------------------------------------------------------------------
2Theta           7.8   13.8   19.8   25.8   31.8   37.8   43.8   49.8   55.8
----------------------------------------------------------------------------
<Resolution>    4.68   2.90   2.07   1.57   1.29   1.09   0.95   0.84   0.78
N(total)         207    543    661   1092   1535   1953   2129   2187    925
<Redundancy>     4.2    3.8    2.4    2.4    2.3    2.2    2.0    1.7    1.3
Complet. [%%]   100.0  100.0   96.8   98.0   99.7   99.5   99.0   96.0   48.2
<I/sigma>      294.3  134.2   86.1   36.5   22.7   15.5    7.1    3.7    2.8
R(int)         0.019  0.022  0.041  0.031  0.066  0.074  0.114  0.128  0.223
----------------------------------------------------------------------------
;
_STOE_measurement_identifier       JAPB67-1
_STOE_measurement_max_exposure_per_frame  '12.0 s'
_STOE_measurement_mean_exposure_per_frame  '12.0 s'
_STOE_measurement_min_exposure_per_frame  '12.0 s'
_STOE_measurement_total_exposure_time  '115 min'
_STOE_measurement_total_frame_number  575
_STOE_measurement_total_run_number  9
_STOE_measurement_tube_power       '50.0 W'
