data_3b-pyridine
_audit_creation_date               2019-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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           'C22 H16 I2 In N O2, C Cl1.5'
_chemical_formula_sum              'C23 H16 Cl3 I2 In N O2'
_chemical_formula_weight           813.34
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C22 H16 I2 In N O2'
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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'In' 'In' -0.7276 1.3100
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 '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        'orthorhombic'
_space_group_IT_number             60
_space_group_name_H-M_alt          'P b c n'
_space_group_name_Hall             '-P 2n 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x, y, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z-1/2'
 'x, -y, z-1/2'
 '-x-1/2, y-1/2, z'

_cell_length_a                     29.4767(8)
_cell_length_b                     7.5456(2)
_cell_length_c                     21.7020(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4826.9(2)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      11772
_cell_measurement_temperature      123
_cell_measurement_theta_max        30.2790
_cell_measurement_theta_min        2.3190
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      3.892
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.52167
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      2.238
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               3064
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0478
_diffrn_reflns_av_unetI/netI       0.0371
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.846
_diffrn_reflns_limit_h_max         36
_diffrn_reflns_limit_h_min         -37
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              33110
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.846
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.903
_diffrn_reflns_theta_min           1.877
_diffrn_ambient_temperature        123
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.846
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -67.00  10.00   0.50    2.01    --    5.49 -38.00-120.00  154
  2  ω    -26.00  -1.00   0.50    2.01    --   -5.34 -99.00 -30.00   50
  3  ω     -2.00  23.00   0.50    2.01    --   -5.34   9.00 150.00   50
  4  ω    -67.00  10.00   0.50    2.01    --    5.49 -38.00 150.00  154
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0217891000
_diffrn_orient_matrix_UB_12        -0.0047419000
_diffrn_orient_matrix_UB_13        -0.0137600000
_diffrn_orient_matrix_UB_21        -0.0102187000
_diffrn_orient_matrix_UB_22        -0.0103576000
_diffrn_orient_matrix_UB_23        -0.0294033000
_diffrn_orient_matrix_UB_31        0.0000051000
_diffrn_orient_matrix_UB_32        0.0932409000
_diffrn_orient_matrix_UB_33        -0.0039109000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5246
_reflns_number_total               6454
_reflns_odcompleteness_completeness  99.57
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_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         'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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)'
_refine_diff_density_max           1.040
_refine_diff_density_min           -1.058
_refine_diff_density_rms           0.146
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.892
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       271
_refine_ls_number_reflns           6454
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0443
_refine_ls_R_factor_gt             0.0331
_refine_ls_restrained_S_all        0.892
_refine_ls_shift/su_max            0.049
_refine_ls_shift/su_mean           0.001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1150
_refine_ls_wR_factor_ref           0.1240
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H), C00J(H00J),
 C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U)
;
_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
 I001 I 0.61281(2) 1.00644(3) 0.64782(2) 0.02386(10) Uani 1 1 d . . . . .
 I002 I 0.56022(2) 0.49420(3) 0.57014(2) 0.02365(10) Uani 1 1 d . . . . .
 In03 In 0.61780(2) 0.77105(4) 0.55390(2) 0.01655(9) Uani 1 1 d . . . . .
 Cl04 Cl 0.54880(5) 0.6480(2) 0.75186(6) 0.0503(3) Uani 1 1 d . . . . .
 Cl05 Cl 0.500000 0.3165(3) 0.750000 0.0831(9) Uani 1 2 d S T P . .
 O9 O 0.74807(11) 0.7797(4) 0.45557(15) 0.0308(7) Uani 1 1 d . . . . .
 N007 N 0.57533(10) 0.9188(4) 0.48446(14) 0.0188(6) Uani 1 1 d . . . . .
 O008 O 0.82046(11) 0.7887(4) 0.4850(2) 0.0464(10) Uani 1 1 d . . . . .
 C009 C 0.76644(13) 0.7150(5) 0.56045(17) 0.0184(7) Uani 1 1 d . . . . .
 H009 H 0.787775 0.690713 0.590867 0.022 Uiso 1 1 calc R . . . .
 C00A C 0.70334(14) 0.7651(5) 0.46918(19) 0.0214(8) Uani 1 1 d . . . . .
 C00B C 0.68773(13) 0.7332(5) 0.52804(18) 0.0189(7) Uani 1 1 d . . . . .
 C00C C 0.63847(14) 0.6644(5) 0.40610(17) 0.0248(8) Uani 1 1 d . . . . .
 H00C H 0.634817 0.568995 0.432756 0.030 Uiso 1 1 calc R . . . .
 C00D C 0.67521(13) 0.5328(5) 0.65032(19) 0.0200(8) Uani 1 1 d . . . . .
 H00D H 0.660118 0.479488 0.617581 0.024 Uiso 1 1 calc R . . . .
 C00E C 0.53778(14) 0.8485(5) 0.45947(18) 0.0237(8) Uani 1 1 d . . . . .
 H00E H 0.528752 0.735709 0.471627 0.028 Uiso 1 1 calc R . . . .
 C00F C 0.67370(14) 0.7848(5) 0.41495(18) 0.0219(8) Uani 1 1 d . . . . .
 C00G C 0.72167(13) 0.7018(5) 0.57418(18) 0.0194(8) Uani 1 1 d . . . . .
 C00H C 0.66342(15) 0.4896(5) 0.7104(2) 0.0257(9) Uani 1 1 d . . . . .
 H00H H 0.640109 0.409234 0.717748 0.031 Uiso 1 1 calc R . . . .
 C00I C 0.70931(13) 0.6549(5) 0.63875(17) 0.0198(7) Uani 1 1 d . . . . .
 C00J C 0.51199(14) 0.9384(6) 0.41613(19) 0.0264(8) Uani 1 1 d . . . . .
 H00J H 0.486115 0.886721 0.399442 0.032 Uiso 1 1 calc R . . . .
 C00K C 0.60896(15) 0.6884(6) 0.35723(19) 0.0280(9) Uani 1 1 d . . . . .
 H00K H 0.585092 0.609340 0.351739 0.034 Uiso 1 1 calc R . . . .
 C00L C 0.78154(14) 0.7649(5) 0.5007(2) 0.0258(9) Uani 1 1 d . . . . .
 C00M C 0.73241(14) 0.7316(5) 0.6884(2) 0.0248(8) Uani 1 1 d . . . . .
 H00M H 0.755558 0.812979 0.681467 0.030 Uiso 1 1 calc R . . . .
 C00N C 0.58850(14) 1.0815(5) 0.46701(19) 0.0264(8) Uani 1 1 d . . . . .
 H00N H 0.614505 1.131346 0.483981 0.032 Uiso 1 1 calc R . . . .
 C00O C 0.52523(15) 1.1043(5) 0.39835(18) 0.0282(9) Uani 1 1 d . . . . .
 H00O H 0.508486 1.167484 0.369443 0.034 Uiso 1 1 calc R . . . .
 C00P C 0.56358(16) 1.1757(6) 0.4238(2) 0.0342(10) Uani 1 1 d . . . . .
 H00P H 0.572998 1.288441 0.412114 0.041 Uiso 1 1 calc R . . . .
 C00Q C 0.61425(15) 0.8269(7) 0.3166(2) 0.0332(10) Uani 1 1 d . . . . .
 H00Q H 0.593923 0.842647 0.284254 0.040 Uiso 1 1 calc R . . . .
 C00R C 0.72035(16) 0.6849(6) 0.7481(2) 0.0313(9) Uani 1 1 d . . . . .
 H00R H 0.735702 0.735487 0.781122 0.038 Uiso 1 1 calc R . . . .
 C00S C 0.68618(16) 0.5653(6) 0.75926(19) 0.0303(9) Uani 1 1 d . . . . .
 H00S H 0.678451 0.535712 0.799508 0.036 Uiso 1 1 calc R . . . .
 C00T C 0.68025(16) 0.9213(6) 0.3728(2) 0.0329(10) Uani 1 1 d . . . . .
 H00T H 0.704750 0.997910 0.377320 0.040 Uiso 1 1 calc R . . . .
 C00U C 0.65054(19) 0.9432(7) 0.32456(19) 0.0377(11) Uani 1 1 d . . . . .
 H00U H 0.654679 1.036271 0.297039 0.045 Uiso 1 1 calc R . . . .
 C10 C 0.5001(6) 0.5355(17) 0.7776(6) 0.148(5) Uiso 1 1 d . . . . .


_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
 I001 In03 2.7074(4) . ?
 I002 In03 2.7145(4) . ?
 In03 N007 2.254(3) . ?
 In03 C00B 2.155(4) . ?
 Cl04 C10 1.758(16) . ?
 Cl04 C10 1.791(16) 3_656 ?
 Cl05 C10 1.757(14) . ?
 Cl05 C10 1.757(14) 3_656 ?
 O9 C00A 1.356(5) . ?
 O9 C00L 1.395(6) . ?
 N007 C00E 1.342(5) . ?
 N007 C00N 1.342(5) . ?
 O008 C00L 1.210(5) . ?
 C009 C00G 1.356(5) . ?
 C009 C00L 1.421(6) . ?
 C00A C00B 1.379(5) . ?
 C00A C00F 1.473(6) . ?
 C00B C00G 1.435(5) . ?
 C00C C00F 1.393(6) . ?
 C00C C00K 1.383(6) . ?
 C00D C00H 1.389(6) . ?
 C00D C00I 1.387(5) . ?
 C00E C00J 1.387(6) . ?
 C00F C00T 1.390(6) . ?
 C00G C00I 1.490(5) . ?
 C00H C00S 1.378(6) . ?
 C00I C00M 1.399(6) . ?
 C00J C00O 1.366(6) . ?
 C00K C00Q 1.377(7) . ?
 C00M C00R 1.389(6) . ?
 C00N C00P 1.387(6) . ?
 C00O C00P 1.369(6) . ?
 C00Q C00U 1.394(7) . ?
 C00R C00S 1.374(7) . ?
 C00T C00U 1.376(6) . ?
 C10 C10 1.20(3) 3_656 ?

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
 I001 In03 I002 111.910(13) . . ?
 N007 In03 I001 98.55(8) . . ?
 N007 In03 I002 96.90(8) . . ?
 C00B In03 I001 109.56(10) . . ?
 C00B In03 I002 121.99(9) . . ?
 C00B In03 N007 115.00(13) . . ?
 C10 Cl04 C10 39.4(9) . 3_656 ?
 C10 Cl05 C10 39.8(9) . 3_656 ?
 C00A O9 C00L 121.9(3) . . ?
 C00E N007 In03 122.2(3) . . ?
 C00E N007 C00N 119.1(3) . . ?
 C00N N007 In03 118.7(2) . . ?
 C00G C009 C00L 121.6(4) . . ?
 O9 C00A C00B 122.7(4) . . ?
 O9 C00A C00F 113.2(3) . . ?
 C00B C00A C00F 124.0(4) . . ?
 C00A C00B In03 122.5(3) . . ?
 C00A C00B C00G 116.3(4) . . ?
 C00G C00B In03 120.5(3) . . ?
 C00K C00C C00F 119.3(4) . . ?
 C00I C00D C00H 120.5(4) . . ?
 N007 C00E C00J 122.2(4) . . ?
 C00C C00F C00A 119.1(4) . . ?
 C00T C00F C00A 121.2(4) . . ?
 C00T C00F C00C 119.7(4) . . ?
 C009 C00G C00B 120.9(4) . . ?
 C009 C00G C00I 117.5(3) . . ?
 C00B C00G C00I 121.6(3) . . ?
 C00S C00H C00D 120.2(4) . . ?
 C00D C00I C00G 120.3(3) . . ?
 C00D C00I C00M 119.2(4) . . ?
 C00M C00I C00G 120.4(4) . . ?
 C00O C00J C00E 118.9(4) . . ?
 C00Q C00K C00C 121.3(4) . . ?
 O9 C00L C009 116.1(3) . . ?
 O008 C00L O9 117.4(4) . . ?
 O008 C00L C009 126.4(4) . . ?
 C00R C00M C00I 119.2(4) . . ?
 N007 C00N C00P 120.4(4) . . ?
 C00J C00O C00P 118.9(4) . . ?
 C00O C00P C00N 120.5(4) . . ?
 C00K C00Q C00U 119.0(4) . . ?
 C00S C00R C00M 121.3(4) . . ?
 C00R C00S C00H 119.6(4) . . ?
 C00U C00T C00F 120.1(4) . . ?
 C00T C00U C00Q 120.5(4) . . ?
 Cl04 C10 Cl04 108.4(7) . 3_656 ?
 Cl05 C10 Cl04 108.8(8) . 3_656 ?
 Cl05 C10 Cl04 110.4(8) . . ?
 C10 C10 Cl04 68.8(13) 3_656 3_656 ?
 C10 C10 Cl04 71.8(13) 3_656 . ?
 C10 C10 Cl05 70.1(5) 3_656 . ?

_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  1.535
_oxdiff_exptl_absorpt_empirical_full_min  0.609

# start Validation Reply Form
_vrf_PLAT043_exp_171130
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     106.35 Check 
RESPONSE: This alert is due to the disorder of CHCl3 (crystal solvent). 
;
_vrf_PLAT934_exp_171130
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: This alert is due to the disorder of CHCl3 (crystal solvent) 
or less stability of this compound. 
;
# end Validation Reply Form

data_4b
_audit_creation_date               2019-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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           'C18 H14 I6 In2 O2'
_chemical_formula_sum              'C18 H14 I6 In2 O2'
_chemical_formula_weight           1253.33
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C16 H13 O2 In2 I6'
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'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'In' 'In' 0.0822 5.0449 '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'

_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        'orthorhombic'
_space_group_IT_number             61
_space_group_name_H-M_alt          'P b c a'
_space_group_name_Hall             '-P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'

_cell_length_a                     14.2500(2)
_cell_length_b                     14.3140(2)
_cell_length_c                     28.2402(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       5760.28(14)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      14331
_cell_measurement_temperature      123
_cell_measurement_theta_max        73.8750
_cell_measurement_theta_min        4.3600
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      63.391
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.13180
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      2.890
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               4432
_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1020
_diffrn_reflns_av_unetI/netI       0.0565
_diffrn_reflns_Laue_measured_fraction_full  0.987
_diffrn_reflns_Laue_measured_fraction_max  0.974
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -35
_diffrn_reflns_number              30258
_diffrn_reflns_point_group_measured_fraction_full  0.987
_diffrn_reflns_point_group_measured_fraction_max  0.974
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.209
_diffrn_reflns_theta_min           4.408
_diffrn_ambient_temperature        123
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.987
_diffrn_measured_fraction_theta_max  0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      0.00  48.00   0.50    0.89    --   42.80 -57.00  60.00   96
  2  ω     14.00  64.00   0.50    0.89    --   42.80 -57.00   0.00  100
  3  ω    -77.00 -46.00   0.50    3.54    -- -106.00  57.00 150.00   62
  4  ω   -113.00 -88.00   0.50    3.54    -- -106.00  -8.00  87.00   50
  5  ω   -117.00 -91.00   0.50    3.54    -- -106.00  57.00 150.00   52
  6  ω   -128.00 -96.00   0.50    3.54    -- -106.00  77.00  60.00   64
  7  ω    -62.00 -36.00   0.50    3.54    -- -106.00 125.00  30.00   52
  8  ω   -110.00 -84.00   0.50    3.54    -- -106.00 125.00 -60.00   52
  9  ω   -137.00 -69.00   0.50    3.54    -- -106.00  82.00-133.32  136
 10  ω   -111.00 -79.00   0.50    3.54    -- -106.00  37.00-180.00   64
 11  ω   -119.00 -78.00   0.50    3.54    -- -106.00  57.00-150.00   82
 12  ω   -114.00 -70.00   0.50    3.54    -- -106.00 125.00-150.00   88
 13  ω   -129.00 -65.00   0.50    3.54    -- -106.00  19.00-180.00  128
 14  ω   -140.00-115.00   0.50    3.54    -- -106.00 -57.00 -60.00   50
 15  ω   -129.00-104.00   0.50    3.54    -- -106.00-127.00-100.00   50
 16  ω   -171.00 -84.00   0.50    3.54    -- -106.00 -37.00  30.00  174
 17  ω   -142.00 -82.00   0.50    3.54    -- -106.00 -86.00 104.94  120
 18  ω   -115.00 -59.00   0.50    0.89    --  -42.80-143.00  90.00  112
 19  ω   -121.00 -87.00   0.50    3.54    -- -106.00 125.00  30.00   68
 20  ω   -123.00 -97.00   0.50    3.54    -- -106.00  77.00  30.00   52
 21  ω   -143.00 -88.00   0.50    3.54    -- -106.00 -57.00  60.00  110
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0951377000
_diffrn_orient_matrix_UB_12        -0.0495541000
_diffrn_orient_matrix_UB_13        -0.0058929000
_diffrn_orient_matrix_UB_21        -0.0504322000
_diffrn_orient_matrix_UB_22        0.0952905000
_diffrn_orient_matrix_UB_23        0.0005837000
_diffrn_orient_matrix_UB_31        0.0097568000
_diffrn_orient_matrix_UB_32        0.0065409000
_diffrn_orient_matrix_UB_33        -0.0542360000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5341
_reflns_number_total               5710
_reflns_odcompleteness_completeness  96.49
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       74.33
_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         'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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)'
_refine_diff_density_max           1.795
_refine_diff_density_min           -1.792
_refine_diff_density_rms           0.356
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.067
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       249
_refine_ls_number_reflns           5710
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0525
_refine_ls_R_factor_gt             0.0496
_refine_ls_restrained_S_all        1.067
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1314
_refine_ls_wR_factor_ref           0.1343
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
2.b Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00D)
;
_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
 In01 In 0.35397(3) 0.73964(3) 0.31461(2) 0.02091(14) Uani 1 1 d . . . . .
 I002 I 0.55152(3) 0.78391(3) 0.31256(2) 0.02569(14) Uani 1 1 d . . . . .
 I003 I 0.31729(3) 0.70686(4) 0.22325(2) 0.03213(15) Uani 1 1 d . . . . .
 In04 In 0.57789(3) 0.85108(3) 0.40490(2) 0.02535(14) Uani 1 1 d . . . . .
 I005 I 0.29114(3) 0.90882(3) 0.34177(2) 0.03383(15) Uani 1 1 d . . . . .
 I006 I 0.75563(4) 0.79574(3) 0.42419(2) 0.03548(15) Uani 1 1 d . . . . .
 I8 I 0.45546(4) 0.76535(4) 0.46319(2) 0.04029(16) Uani 1 1 d . . . . .
 I7 I 0.55867(4) 1.03696(4) 0.40250(2) 0.04685(18) Uani 1 1 d . . . . .
 O009 O 0.4046(4) 0.5139(4) 0.4182(2) 0.0322(11) Uani 1 1 d . . . . .
 O10 O 0.3413(5) 0.4620(4) 0.4827(2) 0.0416(14) Uani 1 1 d . . . . .
 C00B C 0.3366(5) 0.6282(4) 0.3666(2) 0.0208(12) Uani 1 1 d . . . . .
 C00C C 0.2568(5) 0.5765(4) 0.4376(2) 0.0233(13) Uani 1 1 d . . . . .
 H00C H 0.205551 0.578907 0.457925 0.028 Uiso 1 1 calc R . . . .
 C00D C 0.2579(5) 0.6302(5) 0.3972(2) 0.0245(13) Uiso 1 1 d . . . . .
 C00E C 0.4902(6) 0.5446(5) 0.3481(3) 0.0289(15) Uani 1 1 d . . . . .
 C00F C 0.4790(6) 0.5314(5) 0.2997(3) 0.0304(15) Uani 1 1 d . . . . .
 H00F H 0.420062 0.537308 0.285918 0.036 Uiso 1 1 calc R . . . .
 C00G C 0.1413(5) 0.6867(5) 0.3396(2) 0.0231(13) Uani 1 1 d . . . . .
 H00G H 0.171972 0.652555 0.316272 0.028 Uiso 1 1 calc R . . . .
 C00H C 0.0612(5) 0.7403(6) 0.3285(3) 0.0314(15) Uani 1 1 d . . . . .
 H00H H 0.038577 0.740998 0.297631 0.038 Uiso 1 1 calc R . . . .
 C00I C 0.4070(5) 0.5660(5) 0.3774(2) 0.0265(14) Uani 1 1 d . . . . .
 C00J C 0.0486(6) 0.7891(6) 0.4096(3) 0.0372(18) Uani 1 1 d . . . . .
 H00J H 0.017238 0.822771 0.432886 0.045 Uiso 1 1 calc R . . . .
 C00K C 0.0161(6) 0.7913(5) 0.3629(3) 0.0321(16) Uani 1 1 d . . . . .
 H00K H -0.036026 0.827295 0.355093 0.039 Uiso 1 1 calc R . . . .
 C00L C 0.1734(5) 0.6861(5) 0.3858(2) 0.0247(13) Uani 1 1 d . . . . .
 C00M C 0.3320(6) 0.5191(5) 0.4478(2) 0.0292(15) Uani 1 1 d . . . . .
 C00N C 0.5785(6) 0.5349(6) 0.3688(3) 0.0381(18) Uani 1 1 d . . . . .
 H00N H 0.585194 0.541970 0.401366 0.046 Uiso 1 1 calc R . . . .
 C00O C 0.1276(6) 0.7368(5) 0.4215(2) 0.0283(14) Uani 1 1 d . . . . .
 H00O H 0.149664 0.735655 0.452458 0.034 Uiso 1 1 calc R . . . .
 C00P C 0.6432(6) 0.5011(6) 0.2926(4) 0.045(2) Uani 1 1 d . . . . .
 H00P H 0.694477 0.486184 0.273694 0.054 Uiso 1 1 calc R . . . .
 C00Q C 0.6558(7) 0.5149(6) 0.3414(4) 0.046(2) Uani 1 1 d . . . . .
 H00Q H 0.715163 0.510611 0.354884 0.055 Uiso 1 1 calc R . . . .
 C00R C 0.5557(6) 0.5095(6) 0.2725(3) 0.0390(18) Uani 1 1 d . . . . .
 H00R H 0.548370 0.500262 0.240162 0.047 Uiso 1 1 calc R . . . .
 C00S C 0.2639(9) 0.4492(6) 0.5143(3) 0.048(2) Uani 1 1 d . . . . .
 H00A H 0.207191 0.441399 0.496423 0.073 Uiso 1 1 calc GR . . . .
 H00B H 0.258131 0.502974 0.534460 0.073 Uiso 1 1 calc GR . . . .
 H00D H 0.274489 0.394691 0.533408 0.073 Uiso 1 1 calc GR . . . .


_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
 In01 I002 2.8862(6) . ?
 In01 I003 2.6737(6) . ?
 In01 I005 2.6933(6) . ?
 In01 C00B 2.183(6) . ?
 I002 In04 2.8044(6) . ?
 In04 I006 2.7091(7) . ?
 In04 I8 2.6943(7) . ?
 In04 I7 2.6757(7) . ?
 O009 C00I 1.373(9) . ?
 O009 C00M 1.333(10) . ?
 O10 C00M 1.285(9) . ?
 O10 C00S 1.432(12) . ?
 C00B C00D 1.416(10) . ?
 C00B C00I 1.376(10) . ?
 C00C C00D 1.374(9) . ?
 C00C C00M 1.381(11) . ?
 C00D C00L 1.480(10) . ?
 C00E C00F 1.388(11) . ?
 C00E C00I 1.478(11) . ?
 C00E C00N 1.394(12) . ?
 C00F C00R 1.372(12) . ?
 C00G C00H 1.410(11) . ?
 C00G C00L 1.383(10) . ?
 C00H C00K 1.374(12) . ?
 C00J C00K 1.398(12) . ?
 C00J C00O 1.393(12) . ?
 C00L C00O 1.403(10) . ?
 C00N C00Q 1.377(14) . ?
 C00P C00Q 1.402(16) . ?
 C00P C00R 1.375(14) . ?

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
 I003 In01 I002 102.116(19) . . ?
 I003 In01 I005 111.57(2) . . ?
 I005 In01 I002 97.615(19) . . ?
 C00B In01 I002 106.54(18) . . ?
 C00B In01 I003 119.92(16) . . ?
 C00B In01 I005 115.32(17) . . ?
 In04 I002 In01 100.800(18) . . ?
 I006 In04 I002 102.24(2) . . ?
 I8 In04 I002 108.98(2) . . ?
 I8 In04 I006 110.45(2) . . ?
 I7 In04 I002 107.68(2) . . ?
 I7 In04 I006 113.05(2) . . ?
 I7 In04 I8 113.70(3) . . ?
 C00M O009 C00I 121.1(6) . . ?
 C00M O10 C00S 118.7(8) . . ?
 C00D C00B In01 119.0(5) . . ?
 C00I C00B In01 122.6(5) . . ?
 C00I C00B C00D 117.1(6) . . ?
 C00D C00C C00M 119.9(7) . . ?
 C00B C00D C00L 121.4(6) . . ?
 C00C C00D C00B 120.2(7) . . ?
 C00C C00D C00L 118.3(6) . . ?
 C00F C00E C00I 119.1(7) . . ?
 C00F C00E C00N 120.2(8) . . ?
 C00N C00E C00I 120.6(8) . . ?
 C00R C00F C00E 119.4(8) . . ?
 C00L C00G C00H 118.8(7) . . ?
 C00K C00H C00G 120.7(7) . . ?
 O009 C00I C00B 121.2(6) . . ?
 O009 C00I C00E 112.2(6) . . ?
 C00B C00I C00E 126.5(6) . . ?
 C00O C00J C00K 120.5(8) . . ?
 C00H C00K C00J 119.9(7) . . ?
 C00G C00L C00D 118.6(6) . . ?
 C00G C00L C00O 121.3(7) . . ?
 C00O C00L C00D 120.1(6) . . ?
 O009 C00M C00C 120.2(6) . . ?
 O10 C00M O009 111.4(7) . . ?
 O10 C00M C00C 128.3(8) . . ?
 C00Q C00N C00E 120.4(9) . . ?
 C00J C00O C00L 118.8(7) . . ?
 C00R C00P C00Q 120.6(9) . . ?
 C00N C00Q C00P 118.6(9) . . ?
 C00F C00R C00P 120.8(9) . . ?

_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  3.398
_oxdiff_exptl_absorpt_empirical_full_min  0.373

# start Validation Reply Form
_vrf_PLAT201_exp_207
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: This alert is due to the low measurement quality. Because this compound is very unstable.
;
# end Validation Reply Form

data_6m
_audit_creation_date               2019-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C29 H20 O2'
_chemical_formula_sum              'C29 H20 O2'
_chemical_formula_weight           400.45
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C29 H20 O2'
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                     10.2861(4)
_cell_length_b                     12.2992(4)
_cell_length_c                     18.0217(7)
_cell_angle_alpha                  85.011(3)
_cell_angle_beta                   79.264(3)
_cell_angle_gamma                  71.536(3)
_cell_volume                       2123.76(14)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      10174
_cell_measurement_temperature      123
_cell_measurement_theta_max        29.3280
_cell_measurement_theta_min        2.1050
_shelx_estimated_absorpt_T_max     0.997
_shelx_estimated_absorpt_T_min     0.994
_exptl_absorpt_coefficient_mu      0.077
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.93121
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.252
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               840
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0422
_diffrn_reflns_av_unetI/netI       0.0557
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.785
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              27981
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.785
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           31.081
_diffrn_reflns_theta_min           2.062
_diffrn_ambient_temperature        123
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.785
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -77.00  -4.00   0.50   16.46    --   -5.42 -38.00   0.00  146
  2  ω    -71.00   8.00   0.50   16.46    --   -5.42 -38.00 -90.00  158
  3  ω     -7.00  19.00   0.50   16.46    --   -5.42 -99.00-150.00   52
  4  ω    -46.00 -11.00   0.50   16.46    --    5.49 -38.00-150.00   70
  5  ω    -78.00  -1.00   0.50   16.46    --   -5.42 -38.00  60.00  154
  6  ω    -67.00   4.00   0.50   16.46    --   -5.42 -57.00 150.00  142
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0584258000
_diffrn_orient_matrix_UB_12        -0.0070501000
_diffrn_orient_matrix_UB_13        -0.0292255000
_diffrn_orient_matrix_UB_21        0.0423548000
_diffrn_orient_matrix_UB_22        -0.0011075000
_diffrn_orient_matrix_UB_23        0.0271116000
_diffrn_orient_matrix_UB_31        0.0152048000
_diffrn_orient_matrix_UB_32        -0.0604074000
_diffrn_orient_matrix_UB_33        0.0041247000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6492
_reflns_number_total               10700
_reflns_odcompleteness_completeness  99.91
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_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         'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46e (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      'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max           0.243
_refine_diff_density_min           -0.196
_refine_diff_density_rms           0.044
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.943
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       559
_refine_ls_number_reflns           10700
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0902
_refine_ls_R_factor_gt             0.0501
_refine_ls_restrained_S_all        0.943
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1391
_refine_ls_wR_factor_ref           0.1651
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C018(H018), C019(H019), C020(H020), C021(H021), C022(H022), C023(H023),
 C024(H024), C029(H029), C030(H030), C032(H032), C033(H033), C034(H034),
 C035(H035), C036(H036), C037(H037), C038(H038), C039(H039), C040(H040),
 C041(H041), C042(H042), C043(H043), C044(H044), C045(H045), C046(H046),
 C047(H047), C048(H048), C049(H049), C050(H050), C051(H051), C052(H052),
 C053(H053), C054(H054), C055(H055), C056(H056), C057(H057), C058(H058),
 C059(H059), C060(H060), C061(H061), C062(H062)
;
_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
 O4 O 0.33302(11) 0.43001(9) 0.43614(6) 0.0475(3) Uani 1 1 d . . . . .
 O2 O 0.35379(11) 0.82229(9) 0.13985(6) 0.0457(3) Uani 1 1 d . . . . .
 C003 C 0.59006(15) 0.87809(12) 0.14450(8) 0.0377(3) Uani 1 1 d . . . . .
 C004 C 0.16578(15) 0.61055(12) 0.46618(9) 0.0371(3) Uani 1 1 d . . . . .
 C005 C 0.57792(15) 0.82283(12) 0.07907(8) 0.0378(3) Uani 1 1 d . . . . .
 O1 O 0.25305(12) 0.89655(11) 0.24997(7) 0.0590(3) Uani 1 1 d . . . . .
 C007 C 0.19594(15) 0.59332(12) 0.54268(9) 0.0378(3) Uani 1 1 d . . . . .
 O3 O 0.45426(13) 0.31832(10) 0.51711(8) 0.0636(4) Uani 1 1 d . . . . .
 C009 C 0.23517(15) 0.52772(12) 0.41568(9) 0.0397(3) Uani 1 1 d . . . . .
 C010 C 0.69279(15) 0.79545(13) 0.01316(8) 0.0379(3) Uani 1 1 d . . . . .
 C011 C 0.28591(15) 0.49220(12) 0.56449(9) 0.0404(3) Uani 1 1 d . . . . .
 C012 C 0.45964(16) 0.79635(12) 0.07931(9) 0.0400(3) Uani 1 1 d . . . . .
 C013 C 0.05388(15) 0.71407(12) 0.44637(8) 0.0375(3) Uani 1 1 d . . . . .
 C014 C 0.12919(16) 0.68748(12) 0.59741(9) 0.0381(3) Uani 1 1 d . . . . .
 C015 C 0.22084(15) 0.52416(13) 0.33615(9) 0.0415(4) Uani 1 1 d . . . . .
 C016 C 0.48104(16) 0.90788(12) 0.20347(8) 0.0401(3) Uani 1 1 d . . . . .
 C017 C 0.72271(16) 0.90081(13) 0.14805(9) 0.0410(3) Uani 1 1 d . . . . .
 C018 C -0.07070(16) 0.70336(14) 0.43408(9) 0.0439(4) Uani 1 1 d . . . . .
 H018 H -0.082321 0.629494 0.436047 0.053 Uiso 1 1 calc R . . . .
 C019 C 0.67858(18) 0.85772(14) -0.05483(9) 0.0471(4) Uani 1 1 d . . . . .
 H019 H 0.596099 0.919257 -0.058494 0.056 Uiso 1 1 calc R . . . .
 C020 C -0.01410(16) 0.73345(13) 0.61536(9) 0.0423(4) Uani 1 1 d . . . . .
 H020 H -0.072009 0.705059 0.592115 0.051 Uiso 1 1 calc R . . . .
 C021 C 0.81437(17) 0.70687(15) 0.01665(10) 0.0490(4) Uani 1 1 d . . . . .
 H021 H 0.827471 0.664801 0.062873 0.059 Uiso 1 1 calc R . . . .
 C022 C 0.79232(17) 0.85544(14) 0.20832(9) 0.0486(4) Uani 1 1 d . . . . .
 H022 H 0.756127 0.809078 0.246228 0.058 Uiso 1 1 calc R . . . .
 C023 C 0.21256(17) 0.73099(13) 0.63156(9) 0.0443(4) Uani 1 1 d . . . . .
 H023 H 0.310933 0.701133 0.619508 0.053 Uiso 1 1 calc R . . . .
 C024 C 0.18974(18) 0.62210(14) 0.28932(10) 0.0504(4) Uani 1 1 d . . . . .
 H024 H 0.176603 0.694904 0.308718 0.060 Uiso 1 1 calc R . . . .
 C025 C 0.36412(16) 0.40775(13) 0.50877(10) 0.0445(4) Uani 1 1 d . . . . .
 C026 C 0.35668(16) 0.87788(13) 0.20242(9) 0.0432(4) Uani 1 1 d . . . . .
 C027 C 0.30501(16) 0.46257(12) 0.64423(10) 0.0425(4) Uani 1 1 d . . . . .
 C028 C 0.41858(17) 0.74192(14) 0.02121(10) 0.0462(4) Uani 1 1 d . . . . .
 C029 C 0.06915(18) 0.82308(13) 0.44321(9) 0.0452(4) Uani 1 1 d . . . . .
 H029 H 0.153845 0.831998 0.451269 0.054 Uiso 1 1 calc R . . . .
 C030 C 0.7824(2) 0.83117(16) -0.11658(10) 0.0539(4) Uani 1 1 d . . . . .
 H030 H 0.771597 0.875216 -0.162280 0.065 Uiso 1 1 calc R . . . .
 C031 C 0.47841(16) 0.97442(14) 0.26889(9) 0.0452(4) Uani 1 1 d . . . . .
 C032 C -0.07364(18) 0.81987(14) 0.66653(9) 0.0484(4) Uani 1 1 d . . . . .
 H032 H -0.171953 0.850365 0.678546 0.058 Uiso 1 1 calc R . . . .
 C033 C 0.15246(19) 0.81741(14) 0.68287(10) 0.0504(4) Uani 1 1 d . . . . .
 H033 H 0.209608 0.846347 0.706345 0.061 Uiso 1 1 calc R . . . .
 C034 C 0.20332(19) 0.44968(14) 0.77508(10) 0.0537(4) Uani 1 1 d . . . . .
 H034 H 0.123304 0.455889 0.812610 0.064 Uiso 1 1 calc R . . . .
 C035 C 0.24174(17) 0.41824(14) 0.30560(10) 0.0499(4) Uani 1 1 d . . . . .
 H035 H 0.265827 0.350179 0.336038 0.060 Uiso 1 1 calc R . . . .
 C036 C -0.17805(18) 0.79903(16) 0.41901(10) 0.0554(4) Uani 1 1 d . . . . .
 H036 H -0.262863 0.790796 0.410569 0.066 Uiso 1 1 calc R . . . .
 C037 C 0.18940(17) 0.47165(13) 0.70002(10) 0.0470(4) Uani 1 1 d . . . . .
 H037 H 0.099564 0.493256 0.686397 0.056 Uiso 1 1 calc R . . . .
 C038 C 0.77744(19) 0.96818(16) 0.09366(10) 0.0540(4) Uani 1 1 d . . . . .
 H038 H 0.731055 0.999999 0.052209 0.065 Uiso 1 1 calc R . . . .
 C039 C 0.50208(17) 1.08020(14) 0.25790(11) 0.0529(4) Uani 1 1 d . . . . .
 H039 H 0.523846 1.108930 0.208038 0.064 Uiso 1 1 calc R . . . .
 C040 C 0.90228(19) 0.74115(16) -0.11292(10) 0.0553(4) Uani 1 1 d . . . . .
 H040 H 0.973611 0.722519 -0.155857 0.066 Uiso 1 1 calc R . . . .
 C041 C 0.91702(18) 0.67864(16) -0.04605(11) 0.0566(4) Uani 1 1 d . . . . .
 H041 H 0.998438 0.615676 -0.043105 0.068 Uiso 1 1 calc R . . . .
 C042 C 0.91411(19) 0.87766(18) 0.21320(11) 0.0619(5) Uani 1 1 d . . . . .
 H042 H 0.960790 0.846858 0.254690 0.074 Uiso 1 1 calc R . . . .
 C043 C 0.00954(19) 0.86183(14) 0.70014(10) 0.0518(4) Uani 1 1 d . . . . .
 H043 H -0.031410 0.921475 0.735285 0.062 Uiso 1 1 calc R . . . .
 C044 C 0.44724(19) 0.93397(17) 0.34255(10) 0.0574(5) Uani 1 1 d . . . . .
 H044 H 0.431149 0.861642 0.351153 0.069 Uiso 1 1 calc R . . . .
 C045 C 0.43517(18) 0.42723(15) 0.66548(11) 0.0543(4) Uani 1 1 d . . . . .
 H045 H 0.516002 0.417131 0.628020 0.065 Uiso 1 1 calc R . . . .
 C046 C -0.1618(2) 0.90596(15) 0.41626(10) 0.0576(5) Uani 1 1 d . . . . .
 H046 H -0.235599 0.971762 0.405976 0.069 Uiso 1 1 calc R . . . .
 C047 C 0.8997(2) 0.9895(2) 0.09937(11) 0.0675(5) Uani 1 1 d . . . . .
 H047 H 0.936385 1.036132 0.061906 0.081 Uiso 1 1 calc R . . . .
 C048 C 0.17789(19) 0.61431(17) 0.21532(10) 0.0584(5) Uani 1 1 d . . . . .
 H048 H 0.157875 0.681489 0.183773 0.070 Uiso 1 1 calc R . . . .
 C049 C 0.49418(19) 1.14408(17) 0.31909(14) 0.0663(6) Uani 1 1 d . . . . .
 H049 H 0.510642 1.216294 0.310947 0.080 Uiso 1 1 calc R . . . .
 C050 C -0.0389(2) 0.91814(14) 0.42836(10) 0.0550(5) Uani 1 1 d . . . . .
 H050 H -0.028413 0.992385 0.426480 0.066 Uiso 1 1 calc R . . . .
 C051 C 0.9678(2) 0.9437(2) 0.15867(12) 0.0682(6) Uani 1 1 d . . . . .
 H051 H 1.052215 0.957737 0.161963 0.082 Uiso 1 1 calc R . . . .
 C052 C 0.3333(2) 0.41870(15) 0.79575(11) 0.0586(5) Uani 1 1 d . . . . .
 H052 H 0.342724 0.405963 0.847504 0.070 Uiso 1 1 calc R . . . .
 C053 C 0.2278(2) 0.41152(17) 0.23167(11) 0.0627(5) Uani 1 1 d . . . . .
 H053 H 0.240854 0.339071 0.211763 0.075 Uiso 1 1 calc R . . . .
 C054 C 0.1950(2) 0.50893(18) 0.18670(11) 0.0640(5) Uani 1 1 d . . . . .
 H054 H 0.184153 0.504023 0.136015 0.077 Uiso 1 1 calc R . . . .
 C055 C 0.4482(2) 0.40652(16) 0.74102(12) 0.0627(5) Uani 1 1 d . . . . .
 H055 H 0.537923 0.383644 0.754932 0.075 Uiso 1 1 calc R . . . .
 C056 C 0.4627(2) 1.1037(2) 0.39145(14) 0.0762(7) Uani 1 1 d . . . . .
 H056 H 0.456857 1.147975 0.433286 0.091 Uiso 1 1 calc R . . . .
 C057 C 0.2784(2) 0.77157(18) 0.01702(13) 0.0686(6) Uani 1 1 d . . . . .
 H057 H 0.212713 0.824001 0.051837 0.082 Uiso 1 1 calc R . . . .
 C058 C 0.4396(2) 0.9985(2) 0.40314(12) 0.0713(6) Uani 1 1 d . . . . .
 H058 H 0.418319 0.970250 0.453200 0.086 Uiso 1 1 calc R . . . .
 C059 C 0.5087(2) 0.6638(2) -0.02855(14) 0.0842(8) Uani 1 1 d . . . . .
 H059 H 0.605205 0.639695 -0.026168 0.101 Uiso 1 1 calc R . . . .
 C060 C 0.4617(3) 0.6191(3) -0.08234(17) 0.1096(11) Uani 1 1 d . . . . .
 H060 H 0.526599 0.565298 -0.116634 0.132 Uiso 1 1 calc R . . . .
 C061 C 0.2327(3) 0.7266(2) -0.03645(17) 0.0975(9) Uani 1 1 d . . . . .
 H061 H 0.136206 0.748354 -0.038543 0.117 Uiso 1 1 calc R . . . .
 C062 C 0.3260(3) 0.6504(2) -0.08689(16) 0.0985(9) Uani 1 1 d . . . . .
 H062 H 0.294960 0.620190 -0.124613 0.118 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
 O4 C009 1.3742(18) . ?
 O4 C025 1.389(2) . ?
 O2 C012 1.3696(18) . ?
 O2 C026 1.3782(19) . ?
 C003 C005 1.455(2) . ?
 C003 C016 1.373(2) . ?
 C003 C017 1.490(2) . ?
 C004 C007 1.452(2) . ?
 C004 C009 1.354(2) . ?
 C004 C013 1.490(2) . ?
 C005 C010 1.488(2) . ?
 C005 C012 1.355(2) . ?
 O1 C026 1.2091(19) . ?
 C007 C011 1.371(2) . ?
 C007 C014 1.493(2) . ?
 O3 C025 1.2122(18) . ?
 C009 C015 1.474(2) . ?
 C010 C019 1.394(2) . ?
 C010 C021 1.382(2) . ?
 C011 C025 1.444(2) . ?
 C011 C027 1.485(2) . ?
 C012 C028 1.479(2) . ?
 C013 C018 1.388(2) . ?
 C013 C029 1.394(2) . ?
 C014 C020 1.387(2) . ?
 C014 C023 1.395(2) . ?
 C015 C024 1.395(2) . ?
 C015 C035 1.396(2) . ?
 C016 C026 1.443(2) . ?
 C016 C031 1.484(2) . ?
 C017 C022 1.391(2) . ?
 C017 C038 1.383(2) . ?
 C018 C036 1.382(2) . ?
 C019 C030 1.373(2) . ?
 C020 C032 1.379(2) . ?
 C021 C041 1.380(2) . ?
 C022 C042 1.383(3) . ?
 C023 C033 1.382(2) . ?
 C024 C048 1.376(2) . ?
 C027 C037 1.388(2) . ?
 C027 C045 1.386(2) . ?
 C028 C057 1.386(2) . ?
 C028 C059 1.365(3) . ?
 C029 C050 1.381(2) . ?
 C030 C040 1.380(3) . ?
 C031 C039 1.389(2) . ?
 C031 C044 1.393(3) . ?
 C032 C043 1.376(2) . ?
 C033 C043 1.381(3) . ?
 C034 C037 1.381(2) . ?
 C034 C052 1.382(3) . ?
 C035 C053 1.379(3) . ?
 C036 C046 1.373(3) . ?
 C038 C047 1.386(3) . ?
 C039 C049 1.384(3) . ?
 C040 C041 1.378(3) . ?
 C042 C051 1.369(3) . ?
 C044 C058 1.381(3) . ?
 C045 C055 1.387(3) . ?
 C046 C050 1.377(3) . ?
 C047 C051 1.369(3) . ?
 C048 C054 1.384(3) . ?
 C049 C056 1.373(3) . ?
 C052 C055 1.368(3) . ?
 C053 C054 1.372(3) . ?
 C056 C058 1.380(3) . ?
 C057 C061 1.371(3) . ?
 C059 C060 1.382(3) . ?
 C060 C062 1.342(4) . ?
 C061 C062 1.371(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
 C009 O4 C025 123.25(12) . . ?
 C012 O2 C026 124.05(12) . . ?
 C005 C003 C017 119.70(13) . . ?
 C016 C003 C005 120.52(14) . . ?
 C016 C003 C017 119.78(13) . . ?
 C007 C004 C013 119.76(13) . . ?
 C009 C004 C007 118.55(13) . . ?
 C009 C004 C013 121.57(14) . . ?
 C003 C005 C010 120.96(13) . . ?
 C012 C005 C003 118.60(14) . . ?
 C012 C005 C010 120.44(13) . . ?
 C004 C007 C014 119.35(13) . . ?
 C011 C007 C004 120.57(14) . . ?
 C011 C007 C014 120.07(14) . . ?
 O4 C009 C015 110.61(12) . . ?
 C004 C009 O4 120.75(14) . . ?
 C004 C009 C015 128.64(14) . . ?
 C019 C010 C005 120.30(14) . . ?
 C021 C010 C005 121.57(14) . . ?
 C021 C010 C019 118.11(15) . . ?
 C007 C011 C025 119.64(15) . . ?
 C007 C011 C027 123.04(14) . . ?
 C025 C011 C027 117.30(13) . . ?
 O2 C012 C028 109.43(13) . . ?
 C005 C012 O2 120.29(14) . . ?
 C005 C012 C028 130.27(14) . . ?
 C018 C013 C004 119.88(13) . . ?
 C018 C013 C029 118.87(14) . . ?
 C029 C013 C004 121.19(14) . . ?
 C020 C014 C007 121.81(14) . . ?
 C020 C014 C023 118.76(15) . . ?
 C023 C014 C007 119.43(14) . . ?
 C024 C015 C009 122.82(14) . . ?
 C024 C015 C035 118.27(16) . . ?
 C035 C015 C009 118.90(15) . . ?
 C003 C016 C026 119.58(14) . . ?
 C003 C016 C031 124.39(14) . . ?
 C026 C016 C031 115.98(14) . . ?
 C022 C017 C003 119.50(15) . . ?
 C038 C017 C003 121.71(14) . . ?
 C038 C017 C022 118.78(15) . . ?
 C036 C018 C013 120.71(15) . . ?
 C030 C019 C010 120.77(15) . . ?
 C032 C020 C014 120.86(15) . . ?
 C041 C021 C010 120.94(15) . . ?
 C042 C022 C017 120.18(18) . . ?
 C033 C023 C014 120.17(16) . . ?
 C048 C024 C015 120.65(17) . . ?
 O4 C025 C011 116.85(13) . . ?
 O3 C025 O4 114.91(15) . . ?
 O3 C025 C011 128.24(16) . . ?
 O2 C026 C016 116.85(13) . . ?
 O1 C026 O2 115.49(14) . . ?
 O1 C026 C016 127.66(15) . . ?
 C037 C027 C011 119.50(14) . . ?
 C045 C027 C011 122.18(15) . . ?
 C045 C027 C037 118.31(16) . . ?
 C057 C028 C012 117.90(15) . . ?
 C059 C028 C012 124.80(16) . . ?
 C059 C028 C057 117.29(17) . . ?
 C050 C029 C013 119.96(16) . . ?
 C019 C030 C040 120.65(16) . . ?
 C039 C031 C016 120.64(15) . . ?
 C039 C031 C044 118.66(16) . . ?
 C044 C031 C016 120.66(15) . . ?
 C043 C032 C020 119.91(16) . . ?
 C043 C033 C023 120.18(16) . . ?
 C037 C034 C052 120.20(18) . . ?
 C053 C035 C015 120.62(17) . . ?
 C046 C036 C018 119.85(17) . . ?
 C034 C037 C027 120.85(16) . . ?
 C017 C038 C047 120.29(17) . . ?
 C049 C039 C031 120.48(19) . . ?
 C041 C040 C030 119.03(17) . . ?
 C040 C041 C021 120.47(17) . . ?
 C051 C042 C022 120.48(18) . . ?
 C032 C043 C033 120.12(16) . . ?
 C058 C044 C031 120.33(19) . . ?
 C027 C045 C055 120.47(18) . . ?
 C036 C046 C050 120.20(16) . . ?
 C051 C047 C038 120.41(19) . . ?
 C024 C048 C054 120.20(18) . . ?
 C056 C049 C039 120.4(2) . . ?
 C046 C050 C029 120.41(16) . . ?
 C042 C051 C047 119.85(18) . . ?
 C055 C052 C034 119.41(17) . . ?
 C054 C053 C035 120.35(18) . . ?
 C053 C054 C048 119.87(18) . . ?
 C052 C055 C045 120.68(17) . . ?
 C049 C056 C058 119.70(18) . . ?
 C061 C057 C028 121.2(2) . . ?
 C056 C058 C044 120.4(2) . . ?
 C028 C059 C060 121.0(2) . . ?
 C062 C060 C059 121.1(2) . . ?
 C062 C061 C057 120.1(2) . . ?
 C060 C062 C061 119.2(2) . . ?

_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  1.189
_oxdiff_exptl_absorpt_empirical_full_min  0.837

# start Validation Reply Form
_vrf_PLAT919_exp_204
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: This alert is due to a shift of the beamstop from a correct position.
However, the measurement and analysis were done well.
;
# end Validation Reply Form

data_7l

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                             'C24 H22 O3'
_chemical_formula_moiety                          'C24 H22 O3'
_chemical_formula_weight                           358.44
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        monoclinic
_space_group_name_H-M_alt                         'P 1 21/c 1'
_space_group_name_Hall                            '-P 2ybc'
_space_group_IT_number                             14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '-X,1/2+Y,1/2-Z'
3   '-X,-Y,-Z'
4   '+X,-1/2-Y,-1/2+Z'
#------------------------------------------------------------------------------
_cell_length_a                                     8.4349(5)
_cell_length_b                                     10.8431(5)
_cell_length_c                                     20.7594(11)
_cell_angle_alpha                                  90.0000
_cell_angle_beta                                   96.089(5)
_cell_angle_gamma                                  90.0000
_cell_volume                                       1887.95(17)
_cell_formula_units_Z                              4
_cell_measurement_reflns_used                      6386
_cell_measurement_theta_min                        2.10
_cell_measurement_theta_max                        30.16
_cell_measurement_temperature                      123
#------------------------------------------------------------------------------
_exptl_crystal_description                         prism
_exptl_crystal_colour                              colorless
_exptl_crystal_size_max                            0.1
_exptl_crystal_size_mid                            0.08
_exptl_crystal_size_min                            0.05
_exptl_crystal_density_diffrn                      1.261
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               760.00
_exptl_absorpt_coefficient_mu                      0.082
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min                    0.873
_exptl_absorpt_correction_T_max                    1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        123
_diffrn_radiation_type                            'Mo K\a'
_diffrn_radiation_wavelength                       0.71073
_diffrn_measurement_device_type                   'Rigaku XtaLAB P200'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   5.811
_diffrn_reflns_number                              18148
_diffrn_reflns_av_R_equivalents                    0.0423
_diffrn_reflns_theta_max                           30.97
_diffrn_reflns_theta_min                           2.122
_diffrn_reflns_theta_full                          27.51
_diffrn_measured_fraction_theta_max                0.790
_diffrn_measured_fraction_theta_full               0.981
_diffrn_reflns_Laue_measured_fraction_max          ?
_diffrn_reflns_Laue_measured_fraction_full         ?
_diffrn_reflns_point_group_measured_fraction_max   ?
_diffrn_reflns_point_group_measured_fraction_full  ?
_diffrn_reflns_limit_h_min                        -9
_diffrn_reflns_limit_h_max                         10
_diffrn_reflns_limit_k_min                        -14
_diffrn_reflns_limit_k_max                         12
_diffrn_reflns_limit_l_min                        -25
_diffrn_reflns_limit_l_max                         26
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?
_reflns_number_total                               4739
_reflns_number_gt                                  3572
_reflns_threshold_expression                       F>2.0σ(F)

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using reflections with F > 1.0 sigma(F).
    The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef                   F
_refine_ls_R_factor_all                            ?
_refine_ls_R_factor_gt                             0.0537
_refine_ls_wR_factor_ref                           0.1004
_refine_ls_wR_factor_gt                            ?
_refine_ls_number_restraints                       ?
_refine_ls_hydrogen_treatment                      constr
_refine_ls_number_reflns                           3974
_refine_ls_number_parameters                       266
_refine_ls_goodness_of_fit_ref                     0.981
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
                                        'w = 1/[0.0070Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.018
_refine_diff_density_max                           0.593
_refine_diff_density_min                          -0.759
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
  'O' 'O'  0.0106 0.0060 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 O1 O 0.82894(15) 0.16741(10) 0.64192(5) 0.0250(3) Uani 1 4 d . . .
 O2 O 0.58915(17) 0.24862(12) 0.62357(6) 0.0348(4) Uani 1 4 d . . .
 O3 O 1.09497(15) -0.07257(11) 0.78439(6) 0.0285(3) Uani 1 4 d . . .
 C1 C 0.6723(2) 0.19245(14) 0.73286(8) 0.0222(4) Uani 1 4 d . . .
 C2 C 1.1487(2) 0.24837(14) 0.82874(8) 0.0232(4) Uani 1 4 d . . .
 C3 C 1.16845(19) 0.12068(14) 0.83223(8) 0.0198(4) Uani 1 4 d . . .
 C4 C 0.7919(2) 0.13841(13) 0.77177(8) 0.0207(4) Uani 1 4 d . . .
 C5 C 1.2385(2) 0.32330(15) 0.87286(8) 0.0254(4) Uani 1 4 d . . .
 C6 C 1.3709(2) 0.14681(16) 0.92210(8) 0.0257(4) Uani 1 4 d . . .
 C7 C 1.3494(2) 0.27360(16) 0.92028(8) 0.0259(4) Uani 1 4 d . . .
 C8 C 0.5200(2) 0.24170(16) 0.75479(9) 0.0272(5) Uani 1 4 d . . .
 C9 C 1.0695(2) 0.03825(14) 0.78776(7) 0.0203(4) Uani 1 4 d . . .
 C10 C 0.9496(2) 0.11556(14) 0.68220(8) 0.0236(4) Uani 1 4 d . . .
 C11 C 1.2824(2) 0.07010(15) 0.87871(8) 0.0220(4) Uani 1 4 d . . .
 C12 C 0.7886(3) -0.00240(16) 0.93842(9) 0.0324(5) Uani 1 4 d . . .
 C13 C 1.4424(3) 0.35796(19) 0.96771(10) 0.0374(5) Uani 1 4 d . . .
 C14 C 0.7875(2) 0.12460(14) 0.84297(8) 0.0211(4) Uani 1 4 d . . .
 C15 C 1.0800(3) 0.05749(18) 0.57904(9) 0.0348(5) Uani 1 4 d . . .
 C16 C 0.9335(2) 0.09589(14) 0.74517(8) 0.0213(4) Uani 1 4 d . . .
 C17 C 0.8023(2) 0.22878(16) 0.88326(8) 0.0259(4) Uani 1 4 d . . .
 C18 C 0.8129(2) 0.21645(17) 0.94954(9) 0.0309(5) Uani 1 4 d . . .
 C19 C 0.5185(3) 0.38251(17) 0.75966(11) 0.0349(5) Uani 1 4 d . . .
 C20 C 0.7810(2) 0.00879(15) 0.87181(9) 0.0269(5) Uani 1 4 d . . .
 C21 C 0.6874(2) 0.20647(14) 0.66426(8) 0.0241(4) Uani 1 4 d . . .
 C22 C 1.0928(2) 0.09239(16) 0.64993(8) 0.0276(4) Uani 1 4 d . . .
 C23 C 0.8064(2) 0.10069(17) 0.97760(9) 0.0319(5) Uani 1 4 d . . .
 C24 C 1.1394(3) 0.18239(17) 0.59964(9) 0.0342(5) Uani 1 4 d . . .
 H1 H 1.07548 0.28288 0.79716 0.0275 Uiso 1 4 calc R . .
 H2 H 1.22531 0.40839 0.87048 0.0307 Uiso 1 4 calc R . .
 H3 H 1.4468 0.11279 0.95279 0.0306 Uiso 1 4 calc R . .
 H4 H 0.43293 0.21351 0.72405 0.0323 Uiso 1 4 calc R . .
 H5 H 0.50936 0.20616 0.79699 0.0327 Uiso 1 4 calc R . .
 H6 H 1.29817 -0.01477 0.88041 0.0262 Uiso 1 4 calc R . .
 H7 H 0.78234 -0.07999 0.95707 0.0394 Uiso 1 4 calc R . .
 H8 H 1.55404 0.34956 0.96336 0.0458 Uiso 1 4 calc R . .
 H9 H 1.41011 0.4417 0.95886 0.0457 Uiso 1 4 calc R . .
 H10 H 1.42287 0.33672 1.01107 0.0457 Uiso 1 4 calc R . .
 H11 H 1.15265 -0.00211 0.56342 0.0421 Uiso 1 4 calc R . .
 H12 H 0.97553 0.04862 0.55499 0.0421 Uiso 1 4 calc R . .
 H13 H 0.80503 0.30675 0.86475 0.0304 Uiso 1 4 calc R . .
 H14 H 0.82462 0.28617 0.9757 0.0371 Uiso 1 4 calc R . .
 H15 H 0.5297 0.41695 0.71778 0.0425 Uiso 1 4 calc R . .
 H16 H 0.41955 0.40941 0.7739 0.0423 Uiso 1 4 calc R . .
 H17 H 0.60535 0.40968 0.78998 0.0423 Uiso 1 4 calc R . .
 H18 H 0.77068 -0.0612 0.84581 0.0327 Uiso 1 4 calc R . .
 H19 H 1.18192 0.0548 0.67712 0.0329 Uiso 1 4 calc R . .
 H20 H 0.81367 0.09278 1.02242 0.0386 Uiso 1 4 calc R . .
 H21 H 1.25042 0.20347 0.59729 0.0416 Uiso 1 4 calc R . .
 H22 H 1.07329 0.2542 0.58886 0.0420 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection
                                   'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_cell_refinement
                                   'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction
                                   'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_structure_solution
                                               'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement
                                          'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material
                                        'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics                     'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
O1 C10 1.368(2) yes .
O1 C21 1.392(2) yes .
O2 C21 1.208(2) yes .
O3 C9 1.2240(19) yes .
C1 C4 1.356(2) yes .
C1 C8 1.506(3) yes .
C1 C21 1.451(2) yes .
C2 C3 1.396(2) yes .
C2 C5 1.388(2) yes .
C3 C9 1.478(2) yes .
C3 C11 1.399(2) yes .
C4 C14 1.490(2) yes .
C4 C16 1.444(2) yes .
C5 C7 1.392(2) yes .
C6 C7 1.387(2) yes .
C6 C11 1.385(2) yes .
C7 C13 1.503(3) yes .
C8 C19 1.530(3) yes .
C9 C16 1.508(2) yes .
C10 C16 1.346(2) yes .
C10 C22 1.463(3) yes .
C12 C20 1.383(3) yes .
C12 C23 1.381(3) yes .
C14 C17 1.403(2) yes .
C14 C20 1.395(2) yes .
C15 C22 1.512(3) yes .
C15 C24 1.491(3) yes .
C17 C18 1.376(2) yes .
C18 C23 1.387(3) yes .
C22 C24 1.511(3) yes .
C2 H1 0.930 no .
C5 H2 0.930 no .
C6 H3 0.930 no .
C8 H4 0.970 no .
C8 H5 0.970 no .
C11 H6 0.930 no .
C12 H7 0.930 no .
C13 H8 0.960 no .
C13 H9 0.960 no .
C13 H10 0.960 no .
C15 H11 0.970 no .
C15 H12 0.970 no .
C17 H13 0.930 no .
C18 H14 0.930 no .
C19 H15 0.960 no .
C19 H16 0.960 no .
C19 H17 0.960 no .
C20 H18 0.930 no .
C22 H19 0.980 no .
C23 H20 0.930 no .
C24 H21 0.970 no .
C24 H22 0.970 no .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 O1 C21 122.04(13) yes . .
C4 C1 C8 125.27(16) yes . .
C4 C1 C21 119.52(16) yes . .
C8 C1 C21 115.21(14) yes . .
C3 C2 C5 119.52(15) yes . .
C2 C3 C9 120.74(14) yes . .
C2 C3 C11 119.62(14) yes . .
C9 C3 C11 119.64(14) yes . .
C1 C4 C14 122.62(16) yes . .
C1 C4 C16 120.21(15) yes . .
C14 C4 C16 117.12(14) yes . .
C2 C5 C7 121.25(15) yes . .
C7 C6 C11 121.15(15) yes . .
C5 C7 C6 118.64(15) yes . .
C5 C7 C13 119.51(16) yes . .
C6 C7 C13 121.85(15) yes . .
C1 C8 C19 112.79(15) yes . .
O3 C9 C3 122.59(14) yes . .
O3 C9 C16 120.04(14) yes . .
C3 C9 C16 117.37(13) yes . .
O1 C10 C16 120.90(16) yes . .
O1 C10 C22 112.79(14) yes . .
C16 C10 C22 126.23(15) yes . .
C3 C11 C6 119.77(15) yes . .
C20 C12 C23 120.56(16) yes . .
C4 C14 C17 120.03(14) yes . .
C4 C14 C20 121.50(14) yes . .
C17 C14 C20 118.29(15) yes . .
C22 C15 C24 60.43(12) yes . .
C4 C16 C9 121.14(14) yes . .
C4 C16 C10 119.61(15) yes . .
C9 C16 C10 119.09(15) yes . .
C14 C17 C18 120.67(16) yes . .
C17 C18 C23 120.43(17) yes . .
C12 C20 C14 120.56(16) yes . .
O1 C21 O2 115.53(15) yes . .
O1 C21 C1 117.55(14) yes . .
O2 C21 C1 126.92(17) yes . .
C10 C22 C15 120.75(16) yes . .
C10 C22 C24 119.56(15) yes . .
C15 C22 C24 59.09(12) yes . .
C12 C23 C18 119.45(17) yes . .
C15 C24 C22 60.48(12) yes . .
C3 C2 H1 120.169 no . .
C5 C2 H1 120.312 no . .
C2 C5 H2 119.477 no . .
C7 C5 H2 119.272 no . .
C7 C6 H3 119.386 no . .
C11 C6 H3 119.458 no . .
C1 C8 H4 107.474 no . .
C1 C8 H5 107.222 no . .
C19 C8 H4 110.291 no . .
C19 C8 H5 109.542 no . .
H4 C8 H5 109.428 no . .
C3 C11 H6 119.949 no . .
C6 C11 H6 120.276 no . .
C20 C12 H7 119.804 no . .
C23 C12 H7 119.634 no . .
C7 C13 H8 109.266 no . .
C7 C13 H9 109.426 no . .
C7 C13 H10 109.802 no . .
H8 C13 H9 109.439 no . .
H8 C13 H10 109.444 no . .
H9 C13 H10 109.449 no . .
C22 C15 H11 120.635 no . .
C22 C15 H12 119.533 no . .
C24 C15 H11 119.714 no . .
C24 C15 H12 119.809 no . .
H11 C15 H12 109.485 no . .
C14 C17 H13 119.347 no . .
C18 C17 H13 119.982 no . .
C17 C18 H14 119.778 no . .
C23 C18 H14 119.788 no . .
C8 C19 H15 109.024 no . .
C8 C19 H16 109.703 no . .
C8 C19 H17 109.775 no . .
H15 C19 H16 109.445 no . .
H15 C19 H17 109.445 no . .
H16 C19 H17 109.435 no . .
C12 C20 H18 120.024 no . .
C14 C20 H18 119.412 no . .
C10 C22 H19 115.324 no . .
C15 C22 H19 115.322 no . .
C24 C22 H19 115.234 no . .
C12 C23 H20 120.401 no . .
C18 C23 H20 120.149 no . .
C15 C24 H21 119.782 no . .
C15 C24 H22 119.688 no . .
C22 C24 H21 120.683 no . .
C22 C24 H22 119.486 no . .
H21 C24 H22 109.492 no . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 O1 C21 O2 -178.70(12) no . . . .
C10 O1 C21 C1 1.10(19) no . . . .
C21 O1 C10 C16 2.6(2) no . . . .
C21 O1 C10 C22 -174.45(11) no . . . .
C4 C1 C8 C19 103.75(17) no . . . .
C8 C1 C4 C14 -1.8(2) no . . . .
C8 C1 C4 C16 -179.30(13) no . . . .
C4 C1 C21 O1 -2.5(2) no . . . .
C4 C1 C21 O2 177.28(14) no . . . .
C21 C1 C4 C14 177.88(12) no . . . .
C21 C1 C4 C16 0.4(2) no . . . .
C8 C1 C21 O1 177.23(12) no . . . .
C8 C1 C21 O2 -3.0(2) no . . . .
C21 C1 C8 C19 -75.96(17) no . . . .
C3 C2 C5 C7 0.6(3) no . . . .
C5 C2 C3 C9 177.30(15) no . . . .
C5 C2 C3 C11 -2.2(3) no . . . .
C2 C3 C9 O3 171.65(15) no . . . .
C2 C3 C9 C16 -7.9(2) no . . . .
C2 C3 C11 C6 2.0(2) no . . . .
C9 C3 C11 C6 -177.49(14) no . . . .
C11 C3 C9 O3 -8.9(2) no . . . .
C11 C3 C9 C16 171.56(14) no . . . .
C1 C4 C14 C17 -70.0(2) no . . . .
C1 C4 C14 C20 114.89(16) no . . . .
C1 C4 C16 C9 178.56(12) no . . . .
C1 C4 C16 C10 3.2(2) no . . . .
C14 C4 C16 C9 0.9(2) no . . . .
C14 C4 C16 C10 -174.39(12) no . . . .
C16 C4 C14 C17 107.52(16) no . . . .
C16 C4 C14 C20 -67.56(19) no . . . .
C2 C5 C7 C6 1.1(3) no . . . .
C2 C5 C7 C13 -179.11(15) no . . . .
C7 C6 C11 C3 -0.2(3) no . . . .
C11 C6 C7 C5 -1.3(3) no . . . .
C11 C6 C7 C13 178.91(15) no . . . .
O3 C9 C16 C4 108.39(17) no . . . .
O3 C9 C16 C10 -76.2(2) no . . . .
C3 C9 C16 C4 -72.04(19) no . . . .
C3 C9 C16 C10 103.32(16) no . . . .
O1 C10 C16 C4 -4.7(2) no . . . .
O1 C10 C16 C9 179.87(11) no . . . .
O1 C10 C22 C15 -33.4(2) no . . . .
O1 C10 C22 C24 36.18(19) no . . . .
C16 C10 C22 C15 149.84(15) no . . . .
C16 C10 C22 C24 -140.63(15) no . . . .
C22 C10 C16 C4 171.87(13) no . . . .
C22 C10 C16 C9 -3.6(2) no . . . .
C20 C12 C23 C18 1.5(3) no . . . .
C23 C12 C20 C14 -1.5(3) no . . . .
C4 C14 C17 C18 -174.10(14) no . . . .
C4 C14 C20 C12 175.31(14) no . . . .
C17 C14 C20 C12 0.1(3) no . . . .
C20 C14 C17 C18 1.1(3) no . . . .
C22 C15 C24 C22 0.00(8) no . . . .
C24 C15 C22 C10 108.23(17) no . . . .
C24 C15 C22 C24 -0.00(9) no . . . .
C14 C17 C18 C23 -1.1(3) no . . . .
C17 C18 C23 C12 -0.2(3) no . . . .
C10 C22 C24 C15 -110.22(16) no . . . .
C15 C22 C24 C15 0.00(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 2.764(2) no . .
O1 C15 2.862(3) no . .
O1 C24 2.853(3) no . .
O2 C4 3.564(2) no . .
O2 C8 2.847(2) no . .
O2 C10 3.468(2) no . .
O2 C19 3.287(3) no . .
O3 C4 3.420(2) no . .
O3 C10 3.100(2) no . .
O3 C11 2.841(2) no . .
O3 C20 3.479(2) no . .
O3 C22 3.314(2) no . .
C1 C10 2.792(2) no . .
C1 C17 3.222(2) no . .
C1 C20 3.545(2) no . .
C2 C4 3.335(2) no . .
C2 C6 2.777(2) no . .
C2 C14 3.371(2) no . .
C2 C16 2.893(2) no . .
C2 C17 3.250(3) no . .
C3 C4 3.295(2) no . .
C3 C7 2.798(2) no . .
C3 C10 3.448(2) no . .
C3 C14 3.245(2) no . .
C3 C17 3.568(3) no . .
C4 C19 3.502(2) no . .
C5 C11 2.771(2) no . .
C8 C14 3.029(2) no . .
C8 C17 3.384(2) no . .
C9 C14 2.903(2) no . .
C9 C20 3.158(3) no . .
C9 C22 2.948(2) no . .
C12 C17 2.763(2) no . .
C14 C23 2.794(3) no . .
C16 C17 3.492(2) no . .
C16 C20 3.190(3) no . .
C16 C21 2.798(2) no . .
C18 C20 2.767(3) no . .
C19 C21 3.193(3) no . .
O1 O3 3.2393(16) no . 2_756
O2 C13 3.534(2) no . 4_465
O3 O1 3.2393(16) no . 2_746
O3 C1 3.259(2) no . 2_746
O3 C2 3.533(2) no . 2_746
O3 C4 3.5111(19) no . 2_746
O3 C10 3.480(2) no . 2_746
O3 C19 3.512(3) no . 2_746
O3 C21 3.136(2) no . 2_746
C1 O3 3.259(2) no . 2_756
C2 O3 3.533(2) no . 2_756
C4 O3 3.5111(19) no . 2_756
C5 C19 3.563(3) no . 1_655
C10 O3 3.480(2) no . 2_756
C12 C24 3.574(3) no . 2_746
C13 O2 3.534(2) no . 4_666
C13 C13 3.457(3) no . 3_867
C13 C18 3.538(3) no . 1_655
C18 C13 3.538(3) no . 1_455
C19 O3 3.512(3) no . 2_756
C19 C5 3.563(3) no . 1_455
C21 O3 3.136(2) no . 2_756
C24 C12 3.574(3) no . 2_756
O1 H12 2.6302 no . .
O1 H19 3.2292 no . .
O1 H22 2.6131 no . .
O2 H4 2.6106 no . .
O2 H15 2.7597 no . .
O3 H6 2.5650 no . .
O3 H18 3.1405 no . .
O3 H19 2.7840 no . .
C1 H13 3.1041 no . .
C1 H15 2.7186 no . .
C1 H16 3.3453 no . .
C1 H17 2.7231 no . .
C2 H6 3.2550 no . .
C2 H13 3.1338 no . .
C3 H2 3.2422 no . .
C3 H3 3.2461 no . .
C3 H19 3.3120 no . .
C4 H1 2.8614 no . .
C4 H4 3.1897 no . .
C4 H5 2.5993 no . .
C4 H13 2.6504 no . .
C4 H17 3.3758 no . .
C4 H18 2.6716 no . .
C5 H3 3.2300 no . .
C5 H8 3.1040 no . .
C5 H9 2.5265 no . .
C5 H10 3.1186 no . .
C6 H2 3.2284 no . .
C6 H8 2.7697 no . .
C6 H9 3.2958 no . .
C6 H10 2.7698 no . .
C7 H1 3.2598 no . .
C7 H6 3.2516 no . .
C8 H13 3.2130 no . .
C9 H1 2.6598 no . .
C9 H6 2.6387 no . .
C9 H18 3.1005 no . .
C9 H19 2.5824 no . .
C10 H1 3.0945 no . .
C10 H11 3.3964 no . .
C10 H12 2.7696 no . .
C10 H21 3.3765 no . .
C10 H22 2.7442 no . .
C11 H1 3.2569 no . .
C12 H14 3.2299 no . .
C13 H2 2.6347 no . .
C13 H3 2.6771 no . .
C14 H1 3.2002 no . .
C14 H5 2.5926 no . .
C14 H7 3.2489 no . .
C14 H14 3.2521 no . .
C14 H17 3.5731 no . .
C16 H1 2.5369 no . .
C16 H18 3.1243 no . .
C16 H19 2.6857 no . .
C17 H1 3.1182 no . .
C17 H5 2.9040 no . .
C17 H17 3.1103 no . .
C17 H18 3.2431 no . .
C17 H20 3.2358 no . .
C18 H7 3.2298 no . .
C19 H13 3.1869 no . .
C20 H5 3.3891 no . .
C20 H13 3.2415 no . .
C20 H20 3.2401 no . .
C21 H4 2.5919 no . .
C21 H5 3.2749 no . .
C21 H15 2.9199 no . .
C21 H17 3.5395 no . .
C23 H13 3.2365 no . .
C23 H18 3.2376 no . .
H1 H2 2.3147 no . .
H1 H13 2.8140 no . .
H2 H8 3.2679 no . .
H2 H9 2.3064 no . .
H2 H10 3.2965 no . .
H3 H6 2.3115 no . .
H3 H8 2.7231 no . .
H3 H9 3.5832 no . .
H3 H10 2.7298 no . .
H4 H15 2.3605 no . .
H4 H16 2.3708 no . .
H4 H17 2.8444 no . .
H5 H13 2.9400 no . .
H5 H15 2.8315 no . .
H5 H16 2.3630 no . .
H5 H17 2.3604 no . .
H7 H18 2.3103 no . .
H7 H20 2.3116 no . .
H11 H19 2.4268 no . .
H11 H21 2.4537 no . .
H11 H22 2.9199 no . .
H12 H19 2.9201 no . .
H12 H21 2.9214 no . .
H12 H22 2.4536 no . .
H13 H14 2.3025 no . .
H13 H17 2.4366 no . .
H14 H20 2.3163 no . .
H19 H21 2.4253 no . .
H19 H22 2.9181 no . .
O1 H2 2.8529 no . 2_746
O1 H14 3.4835 no . 4_565
O1 H20 3.5867 no . 4_565
O2 H6 2.7403 no . 2_756
O2 H8 3.4747 no . 4_465
O2 H10 2.7537 no . 4_465
O2 H20 3.4346 no . 4_565
O2 H21 2.8931 no . 1_455
O3 H1 2.6217 no . 2_746
O3 H13 3.5445 no . 2_746
O3 H15 3.1730 no . 2_746
O3 H17 3.1045 no . 2_746
C1 H16 3.1648 no . 2_646
C2 H4 3.4236 no . 1_655
C2 H5 3.2134 no . 1_655
C2 H16 3.1809 no . 1_655
C3 H4 3.4780 no . 1_655
C3 H5 3.1795 no . 1_655
C4 H16 3.1442 no . 2_646
C5 H5 3.1746 no . 1_655
C5 H12 3.4705 no . 2_756
C5 H16 2.8444 no . 1_655
C6 H5 3.0276 no . 1_655
C6 H7 3.0293 no . 3_757
C6 H20 3.2986 no . 3_757
C7 H5 3.1048 no . 1_655
C7 H7 3.5671 no . 3_757
C7 H16 3.4835 no . 1_655
C8 H15 3.5987 no . 2_646
C9 H1 3.4371 no . 2_746
C10 H2 2.8421 no . 2_746
C11 H5 3.0676 no . 1_655
C11 H7 3.5108 no . 3_757
C11 H15 3.1555 no . 2_746
C11 H20 2.8880 no . 3_757
C12 H3 3.1847 no . 1_455
C12 H3 3.3803 no . 3_757
C12 H20 3.5069 no . 3_757
C12 H21 3.2829 no . 2_746
C12 H22 2.9637 no . 2_746
C13 H8 3.4781 no . 3_867
C13 H9 2.8615 no . 3_867
C13 H10 3.5128 no . 3_867
C13 H14 3.3038 no . 1_655
C13 H21 3.3504 no . 4_566
C15 H2 3.3037 no . 2_746
C15 H10 3.5411 no . 4_565
C15 H11 3.4242 no . 3_756
C15 H12 3.0014 no . 3_756
C15 H13 3.0748 no . 2_746
C15 H14 3.2846 no . 2_746
C15 H14 3.3368 no . 4_565
C16 H1 3.5047 no . 2_746
C16 H2 3.3181 no . 2_746
C16 H16 3.5865 no . 2_646
C17 H8 3.0988 no . 1_455
C17 H11 3.1297 no . 2_756
C18 H3 3.2937 no . 1_455
C18 H8 2.6582 no . 1_455
C18 H11 3.0800 no . 2_756
C18 H12 3.5392 no . 4_566
C18 H22 3.4557 no . 4_566
C19 H2 3.5629 no . 1_455
C19 H18 3.1597 no . 2_656
C19 H19 3.3006 no . 2_756
C20 H15 3.2067 no . 2_646
C20 H16 3.4765 no . 2_646
C20 H21 3.3879 no . 2_746
C20 H22 3.0961 no . 2_746
C21 H2 3.4091 no . 2_746
C21 H6 3.1678 no . 2_756
C22 H2 3.3342 no . 2_746
C22 H4 3.3747 no . 1_655
C22 H13 3.2380 no . 2_746
C22 H17 3.3603 no . 2_746
C23 H3 3.0254 no . 1_455
C23 H3 3.5586 no . 3_757
C23 H6 3.2995 no . 3_757
C23 H7 3.5949 no . 3_757
C23 H8 3.4305 no . 1_455
C23 H22 3.4314 no . 4_566
C24 H4 3.3996 no . 1_655
C24 H7 2.9368 no . 2_756
C24 H10 3.1738 no . 4_565
C24 H14 3.5124 no . 4_565
C24 H18 3.0668 no . 2_756
H1 O3 2.6217 no . 2_756
H1 C9 3.4371 no . 2_756
H1 C16 3.5047 no . 2_756
H1 H4 3.5959 no . 1_655
H1 H16 3.2917 no . 1_655
H2 O1 2.8529 no . 2_756
H2 C10 2.8421 no . 2_756
H2 C15 3.3037 no . 2_756
H2 C16 3.3181 no . 2_756
H2 C19 3.5629 no . 1_655
H2 C21 3.4091 no . 2_756
H2 C22 3.3342 no . 2_756
H2 H12 2.8516 no . 2_756
H2 H16 2.7205 no . 1_655
H3 C12 3.1847 no . 1_655
H3 C12 3.3803 no . 3_757
H3 C18 3.2937 no . 1_655
H3 C23 3.0254 no . 1_655
H3 C23 3.5586 no . 3_757
H3 H3 3.2027 no . 3_857
H3 H5 3.4823 no . 1_655
H3 H7 3.5120 no . 1_655
H3 H7 2.8515 no . 3_757
H3 H20 3.2808 no . 1_655
H3 H20 3.2094 no . 3_757
H4 C2 3.4236 no . 1_455
H4 C3 3.4780 no . 1_455
H4 C22 3.3747 no . 1_455
H4 C24 3.3996 no . 1_455
H4 H1 3.5959 no . 1_455
H4 H15 3.4376 no . 2_646
H4 H16 3.5230 no . 2_646
H4 H17 3.3200 no . 2_646
H4 H18 3.2391 no . 2_656
H4 H19 2.8206 no . 1_455
H4 H21 2.9064 no . 1_455
H5 C2 3.2134 no . 1_455
H5 C3 3.1795 no . 1_455
H5 C5 3.1746 no . 1_455
H5 C6 3.0276 no . 1_455
H5 C7 3.1048 no . 1_455
H5 C11 3.0676 no . 1_455
H5 H3 3.4823 no . 1_455
H5 H6 3.5448 no . 1_455
H5 H15 3.1647 no . 2_646
H6 O2 2.7403 no . 2_746
H6 C21 3.1678 no . 2_746
H6 C23 3.2995 no . 3_757
H6 H5 3.5448 no . 1_655
H6 H15 2.7274 no . 2_746
H6 H20 2.4654 no . 3_757
H7 C6 3.0293 no . 3_757
H7 C7 3.5671 no . 3_757
H7 C11 3.5108 no . 3_757
H7 C23 3.5949 no . 3_757
H7 C24 2.9368 no . 2_746
H7 H3 3.5120 no . 1_455
H7 H3 2.8515 no . 3_757
H7 H10 3.3802 no . 3_757
H7 H20 3.3918 no . 3_757
H7 H21 2.6070 no . 2_746
H7 H22 2.4230 no . 2_746
H8 O2 3.4747 no . 4_666
H8 C13 3.4781 no . 3_867
H8 C17 3.0988 no . 1_655
H8 C18 2.6582 no . 1_655
H8 C23 3.4305 no . 1_655
H8 H9 2.7781 no . 3_867
H8 H10 3.4452 no . 3_867
H8 H11 3.0510 no . 2_856
H8 H13 3.1317 no . 1_655
H8 H14 2.3713 no . 1_655
H9 C13 2.8615 no . 3_867
H9 H8 2.7781 no . 3_867
H9 H9 2.5032 no . 3_867
H9 H10 2.8214 no . 3_867
H9 H11 3.2949 no . 4_566
H9 H12 3.4365 no . 2_756
H10 O2 2.7537 no . 4_666
H10 C13 3.5128 no . 3_867
H10 C15 3.5411 no . 4_566
H10 C24 3.1738 no . 4_566
H10 H7 3.3802 no . 3_757
H10 H8 3.4452 no . 3_867
H10 H9 2.8214 no . 3_867
H10 H11 3.1808 no . 4_566
H10 H14 3.5848 no . 1_655
H10 H21 2.4621 no . 4_566
H11 C15 3.4242 no . 3_756
H11 C17 3.1297 no . 2_746
H11 C18 3.0800 no . 2_746
H11 H8 3.0510 no . 2_846
H11 H9 3.2949 no . 4_565
H11 H10 3.1808 no . 4_565
H11 H11 3.4826 no . 3_756
H11 H12 2.6271 no . 3_756
H11 H13 2.5561 no . 2_746
H11 H14 2.4494 no . 2_746
H12 C5 3.4705 no . 2_746
H12 C15 3.0014 no . 3_756
H12 C18 3.5392 no . 4_565
H12 H2 2.8516 no . 2_746
H12 H9 3.4365 no . 2_746
H12 H11 2.6271 no . 3_756
H12 H12 2.5874 no . 3_756
H12 H13 3.5250 no . 2_746
H12 H14 3.4020 no . 2_746
H12 H14 2.6635 no . 4_565
H13 O3 3.5445 no . 2_756
H13 C15 3.0748 no . 2_756
H13 C22 3.2380 no . 2_756
H13 H8 3.1317 no . 1_455
H13 H11 2.5561 no . 2_756
H13 H12 3.5250 no . 2_756
H13 H19 2.8323 no . 2_756
H14 O1 3.4835 no . 4_566
H14 C13 3.3038 no . 1_455
H14 C15 3.2846 no . 2_756
H14 C15 3.3368 no . 4_566
H14 C24 3.5124 no . 4_566
H14 H8 2.3713 no . 1_455
H14 H10 3.5848 no . 1_455
H14 H11 2.4494 no . 2_756
H14 H12 3.4020 no . 2_756
H14 H12 2.6635 no . 4_566
H14 H22 3.0107 no . 4_566
H15 O3 3.1730 no . 2_756
H15 C8 3.5987 no . 2_656
H15 C11 3.1555 no . 2_756
H15 C20 3.2067 no . 2_656
H15 H4 3.4376 no . 2_656
H15 H5 3.1647 no . 2_656
H15 H6 2.7274 no . 2_756
H15 H18 2.7402 no . 2_656
H15 H19 3.4330 no . 2_756
H16 C1 3.1648 no . 2_656
H16 C2 3.1809 no . 1_455
H16 C4 3.1442 no . 2_656
H16 C5 2.8444 no . 1_455
H16 C7 3.4835 no . 1_455
H16 C16 3.5865 no . 2_656
H16 C20 3.4765 no . 2_656
H16 H1 3.2917 no . 1_455
H16 H2 2.7205 no . 1_455
H16 H4 3.5230 no . 2_656
H16 H18 2.8295 no . 2_656
H17 O3 3.1045 no . 2_756
H17 C22 3.3603 no . 2_756
H17 H4 3.3200 no . 2_656
H17 H19 2.4295 no . 2_756
H18 C19 3.1597 no . 2_646
H18 C24 3.0668 no . 2_746
H18 H4 3.2391 no . 2_646
H18 H15 2.7402 no . 2_646
H18 H16 2.8295 no . 2_646
H18 H21 2.8254 no . 2_746
H18 H22 2.6832 no . 2_746
H19 C19 3.3006 no . 2_746
H19 H4 2.8206 no . 1_655
H19 H13 2.8323 no . 2_746
H19 H15 3.4330 no . 2_746
H19 H17 2.4295 no . 2_746
H20 O1 3.5867 no . 4_566
H20 O2 3.4346 no . 4_566
H20 C6 3.2986 no . 3_757
H20 C11 2.8880 no . 3_757
H20 C12 3.5069 no . 3_757
H20 H3 3.2808 no . 1_455
H20 H3 3.2094 no . 3_757
H20 H6 2.4654 no . 3_757
H20 H7 3.3918 no . 3_757
H20 H22 2.9682 no . 4_566
H21 O2 2.8931 no . 1_655
H21 C12 3.2829 no . 2_756
H21 C13 3.3504 no . 4_565
H21 C20 3.3879 no . 2_756
H21 H4 2.9064 no . 1_655
H21 H7 2.6070 no . 2_756
H21 H10 2.4621 no . 4_565
H21 H18 2.8254 no . 2_756
H22 C12 2.9637 no . 2_756
H22 C18 3.4557 no . 4_565
H22 C20 3.0961 no . 2_756
H22 C23 3.4314 no . 4_565
H22 H7 2.4230 no . 2_756
H22 H14 3.0107 no . 4_565
H22 H18 2.6832 no . 2_756
H22 H20 2.9682 no . 4_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================

data_7m
_audit_creation_date               2019-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_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           'C31 H22 O3'
_chemical_formula_sum              'C31 H22 O3'
_chemical_formula_weight           442.48
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C31 H22 O3'
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        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     10.4592(8)
_cell_length_b                     8.1844(6)
_cell_length_c                     13.6348(10)
_cell_angle_alpha                  90
_cell_angle_beta                   100.540(7)
_cell_angle_gamma                  90
_cell_volume                       1147.48(15)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5040
_cell_measurement_temperature      123
_cell_measurement_theta_max        27.5060
_cell_measurement_theta_min        2.7210
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.082
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.84710
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.281
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               464
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0317
_diffrn_reflns_av_unetI/netI       0.0405
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.805
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         8
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              11855
_diffrn_reflns_point_group_measured_fraction_full  0.954
_diffrn_reflns_point_group_measured_fraction_max  0.733
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.656
_diffrn_reflns_theta_min           1.981
_diffrn_ambient_temperature        123
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.805
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -19.00  66.00   0.50    2.92    --   -5.34  15.00  -7.00  170
  2  ω    -25.00  25.00   0.50    2.92    --   -5.34 -99.00 120.00  100
  3  ω    -24.00  10.00   0.50    2.92    --   -5.34 -99.00 -30.00   68
  4  ω    -26.00  29.00   0.50    2.92    --    5.49 -99.00-150.00  110
  5  ω    -74.00  -8.00   0.50    2.92    --   -5.34 -15.00-177.00  132
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0241733000
_diffrn_orient_matrix_UB_12        0.0007332000
_diffrn_orient_matrix_UB_13        0.0453412000
_diffrn_orient_matrix_UB_21        0.0633514000
_diffrn_orient_matrix_UB_22        0.0175169000
_diffrn_orient_matrix_UB_23        0.0266138000
_diffrn_orient_matrix_UB_31        -0.0128487000
_diffrn_orient_matrix_UB_32        0.0848313000
_diffrn_orient_matrix_UB_33        -0.0059368000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage           0.714
_reflns_Friedel_fraction_full      0.900
_reflns_Friedel_fraction_max       0.652
_reflns_number_gt                  4213
_reflns_number_total               5201
_reflns_odcompleteness_completeness  99.76
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_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         'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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)'
_refine_diff_density_max           0.117
_refine_diff_density_min           -0.229
_refine_diff_density_rms           0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 1511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.3(7)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       308
_refine_ls_number_reflns           5201
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0556
_refine_ls_R_factor_gt             0.0430
_refine_ls_restrained_S_all        1.051
_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)+(0.0496P)²+0.0296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0967
_refine_ls_wR_factor_ref           0.1042
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C14(H14), C17(H17), C29(H29), C18(H18), C10(H10), C33(H33),
 C11(H11), C16(H16), C9(H9), C20(H20), C24(H24), C32(H32), C15(H15), C30(H30),
 C23(H23), C22(H22), C21(H21)
2.b Idealised Me refined as rotating group:
 C34(H34a,H34b,H34c)
;
_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
 O1 O 0.40188(13) 0.7301(2) 0.64699(10) 0.0401(4) Uani 1 1 d . . . . .
 O26 O 0.75300(18) 0.8358(2) 0.86037(13) 0.0550(5) Uani 1 1 d . . . . .
 O27 O 0.32793(16) 0.7433(3) 0.48591(12) 0.0559(5) Uani 1 1 d . . . . .
 C13 C 0.5793(2) 0.7345(3) 0.43086(15) 0.0366(5) Uani 1 1 d . . . . .
 C7 C 0.4452(2) 0.7049(3) 0.82132(15) 0.0374(5) Uani 1 1 d . . . . .
 C5 C 0.55887(19) 0.7283(3) 0.53624(15) 0.0351(4) Uani 1 1 d . . . . .
 C3 C 0.6242(2) 0.7177(3) 0.71740(15) 0.0357(4) Uani 1 1 d . . . . .
 C6 C 0.4239(2) 0.7343(3) 0.55004(16) 0.0390(5) Uani 1 1 d . . . . .
 C2 C 0.4988(2) 0.7188(3) 0.72858(15) 0.0359(4) Uani 1 1 d . . . . .
 C19 C 0.79620(19) 0.7204(3) 0.61111(15) 0.0395(5) Uani 1 1 d . . . . .
 C4 C 0.65546(19) 0.7214(3) 0.61805(15) 0.0346(4) Uani 1 1 d . . . . .
 C25 C 0.7339(2) 0.7172(3) 0.80646(16) 0.0389(5) Uani 1 1 d . . . . .
 C28 C 0.8176(2) 0.5686(3) 0.82236(16) 0.0396(5) Uani 1 1 d . . . . .
 C12 C 0.5000(2) 0.5986(3) 0.89722(17) 0.0466(6) Uani 1 1 d . . . . .
 H12 H 0.574034 0.539373 0.891128 0.056 Uiso 1 1 calc R . . . .
 C8 C 0.3344(2) 0.7921(3) 0.83185(18) 0.0431(5) Uani 1 1 d . . . . .
 H8 H 0.295492 0.861801 0.781257 0.052 Uiso 1 1 calc R . . . .
 C14 C 0.6703(2) 0.8391(3) 0.40115(18) 0.0457(5) Uani 1 1 d . . . . .
 H14 H 0.720030 0.907133 0.447813 0.055 Uiso 1 1 calc R . . . .
 C17 C 0.5220(3) 0.6413(3) 0.26056(18) 0.0490(6) Uani 1 1 d . . . . .
 H17 H 0.471654 0.574937 0.213203 0.059 Uiso 1 1 calc R . . . .
 C29 C 0.7731(2) 0.4185(3) 0.78297(19) 0.0467(6) Uani 1 1 d . . . . .
 H29 H 0.689821 0.409294 0.745191 0.056 Uiso 1 1 calc R . . . .
 C18 C 0.5046(2) 0.6363(3) 0.35842(17) 0.0422(5) Uani 1 1 d . . . . .
 H18 H 0.442411 0.566723 0.376325 0.051 Uiso 1 1 calc R . . . .
 C10 C 0.3369(3) 0.6689(3) 0.99164(19) 0.0529(7) Uani 1 1 d . . . . .
 H10 H 0.300570 0.656845 1.048597 0.063 Uiso 1 1 calc R . . . .
 C33 C 0.9418(3) 0.5790(4) 0.8782(2) 0.0563(7) Uani 1 1 d . . . . .
 H33 H 0.972529 0.678410 0.906124 0.068 Uiso 1 1 calc R . . . .
 C11 C 0.4455(3) 0.5803(3) 0.98135(18) 0.0527(6) Uani 1 1 d . . . . .
 H11 H 0.482247 0.507946 1.031222 0.063 Uiso 1 1 calc R . . . .
 C31 C 0.9778(3) 0.2922(4) 0.8534(2) 0.0541(7) Uani 1 1 d . . . . .
 C16 C 0.6131(3) 0.7434(4) 0.23251(19) 0.0554(6) Uani 1 1 d . . . . .
 H16 H 0.624866 0.745793 0.166542 0.066 Uiso 1 1 calc R . . . .
 C9 C 0.2819(2) 0.7753(3) 0.91756(19) 0.0508(6) Uani 1 1 d . . . . .
 H9 H 0.209292 0.836242 0.925081 0.061 Uiso 1 1 calc R . . . .
 C20 C 0.8725(3) 0.8543(4) 0.6424(2) 0.0544(7) Uani 1 1 d . . . . .
 H20 H 0.835998 0.947147 0.665325 0.065 Uiso 1 1 calc R . . . .
 C24 C 0.8525(2) 0.5825(4) 0.57789(19) 0.0542(6) Uani 1 1 d . . . . .
 H24 H 0.801729 0.491480 0.556416 0.065 Uiso 1 1 calc R . . . .
 C32 C 1.0205(3) 0.4420(4) 0.8925(2) 0.0647(8) Uani 1 1 d . . . . .
 H32 H 1.104257 0.451181 0.929439 0.078 Uiso 1 1 calc R . . . .
 C15 C 0.6872(3) 0.8425(4) 0.30300(19) 0.0558(7) Uani 1 1 d . . . . .
 H15 H 0.748886 0.911980 0.284263 0.067 Uiso 1 1 calc R . . . .
 C30 C 0.8522(3) 0.2828(3) 0.7998(2) 0.0547(7) Uani 1 1 d . . . . .
 H30 H 0.820338 0.182360 0.774447 0.066 Uiso 1 1 calc R . . . .
 C23 C 0.9842(3) 0.5810(5) 0.5769(2) 0.0758(10) Uani 1 1 d . . . . .
 H23 H 1.021958 0.488426 0.554739 0.091 Uiso 1 1 calc R . . . .
 C22 C 1.0595(3) 0.7133(6) 0.6079(2) 0.0813(11) Uani 1 1 d . . . . .
 H22 H 1.148312 0.710365 0.607437 0.098 Uiso 1 1 calc R . . . .
 C21 C 1.0051(3) 0.8494(5) 0.6394(2) 0.0717(9) Uani 1 1 d . . . . .
 H21 H 1.056671 0.940412 0.659297 0.086 Uiso 1 1 calc R . . . .
 C34 C 1.0647(4) 0.1445(5) 0.8672(3) 0.0818(10) Uani 1 1 d . . . . .
 H34A H 1.104373 0.130731 0.809602 0.123 Uiso 1 1 calc GR . . . .
 H34B H 1.014153 0.049321 0.875696 0.123 Uiso 1 1 calc GR . . . .
 H34C H 1.131150 0.159009 0.925268 0.123 Uiso 1 1 calc GR . . . .


_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
 O1 C6 1.383(2) . ?
 O1 C2 1.364(2) . ?
 O26 C25 1.212(3) . ?
 O27 C6 1.207(3) . ?
 C13 C5 1.492(3) . ?
 C13 C14 1.394(3) . ?
 C13 C18 1.396(3) . ?
 C7 C2 1.478(3) . ?
 C7 C12 1.392(3) . ?
 C7 C8 1.391(3) . ?
 C5 C6 1.458(3) . ?
 C5 C4 1.362(3) . ?
 C3 C2 1.348(3) . ?
 C3 C4 1.451(3) . ?
 C3 C25 1.511(3) . ?
 C19 C4 1.492(3) . ?
 C19 C20 1.376(4) . ?
 C19 C24 1.387(4) . ?
 C25 C28 1.491(3) . ?
 C28 C29 1.387(4) . ?
 C28 C33 1.383(3) . ?
 C12 H12 0.9300 . ?
 C12 C11 1.379(3) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.386(3) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.382(3) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.380(3) . ?
 C17 C16 1.373(4) . ?
 C29 H29 0.9300 . ?
 C29 C30 1.379(4) . ?
 C18 H18 0.9300 . ?
 C10 H10 0.9300 . ?
 C10 C11 1.377(4) . ?
 C10 C9 1.377(4) . ?
 C33 H33 0.9300 . ?
 C33 C32 1.384(4) . ?
 C11 H11 0.9300 . ?
 C31 C32 1.378(4) . ?
 C31 C30 1.383(4) . ?
 C31 C34 1.504(4) . ?
 C16 H16 0.9300 . ?
 C16 C15 1.382(4) . ?
 C9 H9 0.9300 . ?
 C20 H20 0.9300 . ?
 C20 C21 1.395(4) . ?
 C24 H24 0.9300 . ?
 C24 C23 1.381(4) . ?
 C32 H32 0.9300 . ?
 C15 H15 0.9300 . ?
 C30 H30 0.9300 . ?
 C23 H23 0.9300 . ?
 C23 C22 1.359(6) . ?
 C22 H22 0.9300 . ?
 C22 C21 1.357(5) . ?
 C21 H21 0.9300 . ?
 C34 H34A 0.9600 . ?
 C34 H34B 0.9600 . ?
 C34 H34C 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
 C2 O1 C6 123.50(15) . . ?
 C14 C13 C5 121.8(2) . . ?
 C14 C13 C18 118.1(2) . . ?
 C18 C13 C5 120.1(2) . . ?
 C12 C7 C2 121.0(2) . . ?
 C8 C7 C2 120.15(19) . . ?
 C8 C7 C12 118.8(2) . . ?
 C6 C5 C13 115.83(17) . . ?
 C4 C5 C13 125.08(18) . . ?
 C4 C5 C6 119.08(18) . . ?
 C2 C3 C4 119.71(17) . . ?
 C2 C3 C25 121.41(18) . . ?
 C4 C3 C25 118.87(17) . . ?
 O1 C6 C5 117.19(16) . . ?
 O27 C6 O1 115.57(18) . . ?
 O27 C6 C5 127.2(2) . . ?
 O1 C2 C7 111.17(17) . . ?
 C3 C2 O1 120.11(18) . . ?
 C3 C2 C7 128.70(18) . . ?
 C20 C19 C4 119.9(2) . . ?
 C20 C19 C24 119.5(2) . . ?
 C24 C19 C4 120.5(2) . . ?
 C5 C4 C3 120.36(18) . . ?
 C5 C4 C19 122.73(18) . . ?
 C3 C4 C19 116.90(16) . . ?
 O26 C25 C3 120.1(2) . . ?
 O26 C25 C28 122.58(19) . . ?
 C28 C25 C3 117.29(19) . . ?
 C29 C28 C25 121.3(2) . . ?
 C33 C28 C25 119.8(2) . . ?
 C33 C28 C29 118.9(2) . . ?
 C7 C12 H12 119.7 . . ?
 C11 C12 C7 120.6(2) . . ?
 C11 C12 H12 119.7 . . ?
 C7 C8 H8 119.9 . . ?
 C9 C8 C7 120.2(2) . . ?
 C9 C8 H8 119.9 . . ?
 C13 C14 H14 119.7 . . ?
 C15 C14 C13 120.6(2) . . ?
 C15 C14 H14 119.7 . . ?
 C18 C17 H17 119.7 . . ?
 C16 C17 H17 119.7 . . ?
 C16 C17 C18 120.6(2) . . ?
 C28 C29 H29 120.0 . . ?
 C30 C29 C28 120.0(2) . . ?
 C30 C29 H29 120.0 . . ?
 C13 C18 H18 119.6 . . ?
 C17 C18 C13 120.7(2) . . ?
 C17 C18 H18 119.6 . . ?
 C11 C10 H10 120.0 . . ?
 C11 C10 C9 120.0(2) . . ?
 C9 C10 H10 120.0 . . ?
 C28 C33 H33 119.9 . . ?
 C28 C33 C32 120.1(3) . . ?
 C32 C33 H33 119.9 . . ?
 C12 C11 H11 119.9 . . ?
 C10 C11 C12 120.1(2) . . ?
 C10 C11 H11 119.9 . . ?
 C32 C31 C30 117.6(2) . . ?
 C32 C31 C34 121.4(3) . . ?
 C30 C31 C34 121.0(3) . . ?
 C17 C16 H16 120.2 . . ?
 C17 C16 C15 119.5(2) . . ?
 C15 C16 H16 120.2 . . ?
 C8 C9 H9 119.9 . . ?
 C10 C9 C8 120.3(2) . . ?
 C10 C9 H9 119.9 . . ?
 C19 C20 H20 120.3 . . ?
 C19 C20 C21 119.4(3) . . ?
 C21 C20 H20 120.3 . . ?
 C19 C24 H24 120.2 . . ?
 C23 C24 C19 119.6(3) . . ?
 C23 C24 H24 120.2 . . ?
 C33 C32 H32 119.2 . . ?
 C31 C32 C33 121.6(2) . . ?
 C31 C32 H32 119.2 . . ?
 C14 C15 C16 120.4(2) . . ?
 C14 C15 H15 119.8 . . ?
 C16 C15 H15 119.8 . . ?
 C29 C30 C31 121.8(2) . . ?
 C29 C30 H30 119.1 . . ?
 C31 C30 H30 119.1 . . ?
 C24 C23 H23 119.6 . . ?
 C22 C23 C24 120.8(3) . . ?
 C22 C23 H23 119.6 . . ?
 C23 C22 H22 120.0 . . ?
 C21 C22 C23 120.0(3) . . ?
 C21 C22 H22 120.0 . . ?
 C20 C21 H21 119.7 . . ?
 C22 C21 C20 120.6(3) . . ?
 C22 C21 H21 119.7 . . ?
 C31 C34 H34A 109.5 . . ?
 C31 C34 H34B 109.5 . . ?
 C31 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?

_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  1.279
_oxdiff_exptl_absorpt_empirical_full_min  0.754

data_8
_audit_creation_date               2019-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_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           'C31 H20 O2'
_chemical_formula_sum              'C31 H20 O2'
_chemical_formula_weight           424.47
_chemical_absolute_configuration   unk
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C31 H20 O2'
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        'monoclinic'
_space_group_IT_number             7
_space_group_name_H-M_alt          'P 1 c 1'
_space_group_name_Hall             'P -2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x, -y, z+1/2'

_cell_length_a                     10.0337(5)
_cell_length_b                     5.7858(3)
_cell_length_c                     19.3039(10)
_cell_angle_alpha                  90
_cell_angle_beta                   100.440(5)
_cell_angle_gamma                  90
_cell_volume                       1102.10(10)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5828
_cell_measurement_temperature      123
_cell_measurement_theta_max        30.2630
_cell_measurement_theta_min        2.6860
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.079
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.11387
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              clear
_exptl_crystal_colour_lustre       clear
_exptl_crystal_density_diffrn      1.279
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               444
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0372
_diffrn_reflns_av_unetI/netI       0.0485
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.777
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         6
_diffrn_reflns_limit_k_min         -8
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              9535
_diffrn_reflns_point_group_measured_fraction_full  0.861
_diffrn_reflns_point_group_measured_fraction_max  0.614
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           31.045
_diffrn_reflns_theta_min           2.064
_diffrn_ambient_temperature        123
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.777
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -21.00  19.00   0.50   14.59    --    5.65 -34.00  97.00   80
  2  ω    -22.00  19.00   0.50   14.59    --   -5.49 -99.00  60.00   82
  3  ω    -26.00  27.00   0.50   14.59    --    5.65 -99.00 -60.00  106
  4  ω    -62.00 -24.00   0.50   14.59    --    5.65 -34.00  97.00   76
  5  ω     -6.00  63.00   0.50   14.59    --    5.65  34.00-104.00  138
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0640808000
_diffrn_orient_matrix_UB_12        0.0538024000
_diffrn_orient_matrix_UB_13        -0.0019874000
_diffrn_orient_matrix_UB_21        0.0077740000
_diffrn_orient_matrix_UB_22        -0.0036321000
_diffrn_orient_matrix_UB_23        0.0372794000
_diffrn_orient_matrix_UB_31        0.0315632000
_diffrn_orient_matrix_UB_32        0.1100193000
_diffrn_orient_matrix_UB_33        0.0022009000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage           0.579
_reflns_Friedel_fraction_full      0.722
_reflns_Friedel_fraction_max       0.451
_reflns_number_gt                  3805
_reflns_number_total               4347
_reflns_odcompleteness_completeness  99.84
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_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         'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46e (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)'
_refine_diff_density_max           0.187
_refine_diff_density_min           -0.194
_refine_diff_density_rms           0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 1274 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.4(9)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.056
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       298
_refine_ls_number_reflns           4347
_refine_ls_number_restraints       2
_refine_ls_R_factor_all            0.0462
_refine_ls_R_factor_gt             0.0375
_refine_ls_restrained_S_all        1.056
_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)+(0.0422P)²+0.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0855
_refine_ls_wR_factor_ref           0.0894
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C24(H24), C18(H18), C8(H8), C14(H14), C17(H17), C29(H29), C28(H28),
 C32(H32), C31(H31), C16(H16), C11(H11), C15(H15), C10(H10), C23(H23), C9(H9),
 C20(H20), C30(H30), C22(H22), C21(H21)
;
_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
 O1 O 0.18485(15) 0.8043(3) 0.43835(8) 0.0226(3) Uani 1 1 d . . . . .
 O33 O 0.10518(16) 0.5664(3) 0.35188(9) 0.0308(4) Uani 1 1 d . . . . .
 C13 C 0.3670(2) 0.4009(4) 0.33384(12) 0.0209(4) Uani 1 1 d . . . . .
 C6 C 0.2056(2) 0.6360(4) 0.38955(11) 0.0213(4) Uani 1 1 d . . . . .
 C2 C 0.2865(2) 0.8965(4) 0.48687(11) 0.0199(4) Uani 1 1 d . . . . .
 C25 C 0.5232(2) 0.8932(4) 0.54521(12) 0.0201(4) Uani 1 1 d . . . . .
 C27 C 0.7268(2) 0.9616(4) 0.64993(12) 0.0220(5) Uani 1 1 d . . . . .
 C7 C 0.2364(2) 1.0632(4) 0.53405(11) 0.0217(5) Uani 1 1 d . . . . .
 C26 C 0.6177(2) 0.9273(4) 0.59194(12) 0.0220(5) Uani 1 1 d . . . . .
 C4 C 0.4472(2) 0.6662(3) 0.43638(11) 0.0180(4) Uani 1 1 d . . . . .
 C5 C 0.3456(2) 0.5703(3) 0.38869(11) 0.0191(4) Uani 1 1 d . . . . .
 C12 C 0.3090(2) 1.2646(4) 0.55485(12) 0.0245(5) Uani 1 1 d . . . . .
 H12 H 0.388659 1.295179 0.538315 0.029 Uiso 1 1 calc R . . . .
 C19 C 0.5931(2) 0.6052(4) 0.44051(11) 0.0200(4) Uani 1 1 d . . . . .
 C24 C 0.6834(2) 0.7665(4) 0.42207(13) 0.0262(5) Uani 1 1 d . . . . .
 H24 H 0.651937 0.909856 0.404417 0.031 Uiso 1 1 calc R . . . .
 C3 C 0.4169(2) 0.8288(3) 0.48880(11) 0.0191(4) Uani 1 1 d . . . . .
 C18 C 0.2893(2) 0.2003(4) 0.32225(12) 0.0244(5) Uani 1 1 d . . . . .
 H18 H 0.222584 0.172486 0.348975 0.029 Uiso 1 1 calc R . . . .
 C8 C 0.1161(2) 1.0204(4) 0.55856(13) 0.0259(5) Uani 1 1 d . . . . .
 H8 H 0.065598 0.888621 0.544099 0.031 Uiso 1 1 calc R . . . .
 C14 C 0.4658(2) 0.4404(4) 0.29253(12) 0.0250(5) Uani 1 1 d . . . . .
 H14 H 0.517810 0.574300 0.299020 0.030 Uiso 1 1 calc R . . . .
 C17 C 0.3099(3) 0.0416(4) 0.27148(13) 0.0294(5) Uani 1 1 d . . . . .
 H17 H 0.257057 -0.091215 0.264220 0.035 Uiso 1 1 calc R . . . .
 C29 C 0.9218(2) 0.8114(4) 0.72914(13) 0.0308(5) Uani 1 1 d . . . . .
 H29 H 0.984173 0.693614 0.742640 0.037 Uiso 1 1 calc R . . . .
 C28 C 0.8228(2) 0.7864(4) 0.66942(13) 0.0267(5) Uani 1 1 d . . . . .
 H28 H 0.820067 0.653194 0.642252 0.032 Uiso 1 1 calc R . . . .
 C32 C 0.7345(2) 1.1635(4) 0.68989(13) 0.0263(5) Uani 1 1 d . . . . .
 H32 H 0.671893 1.281428 0.676969 0.032 Uiso 1 1 calc R . . . .
 C31 C 0.8352(3) 1.1888(4) 0.74884(13) 0.0310(5) Uani 1 1 d . . . . .
 H31 H 0.840895 1.324220 0.775167 0.037 Uiso 1 1 calc R . . . .
 C16 C 0.4093(3) 0.0808(4) 0.23150(13) 0.0315(5) Uani 1 1 d . . . . .
 H16 H 0.424231 -0.026599 0.197871 0.038 Uiso 1 1 calc R . . . .
 C11 C 0.2629(3) 1.4201(4) 0.60022(13) 0.0294(5) Uani 1 1 d . . . . .
 H11 H 0.311261 1.554876 0.613685 0.035 Uiso 1 1 calc R . . . .
 C15 C 0.4864(3) 0.2805(4) 0.24185(14) 0.0312(5) Uani 1 1 d . . . . .
 H15 H 0.552456 0.307840 0.214684 0.037 Uiso 1 1 calc R . . . .
 C10 C 0.1449(3) 1.3734(4) 0.62522(13) 0.0314(5) Uani 1 1 d . . . . .
 H10 H 0.114523 1.475956 0.656056 0.038 Uiso 1 1 calc R . . . .
 C23 C 0.8200(2) 0.7143(4) 0.42990(13) 0.0305(5) Uani 1 1 d . . . . .
 H23 H 0.879702 0.822120 0.416941 0.037 Uiso 1 1 calc R . . . .
 C9 C 0.0721(3) 1.1749(4) 0.60452(13) 0.0307(5) Uani 1 1 d . . . . .
 H9 H -0.007139 1.144587 0.621529 0.037 Uiso 1 1 calc R . . . .
 C20 C 0.6418(2) 0.3930(4) 0.46714(13) 0.0276(5) Uani 1 1 d . . . . .
 H20 H 0.582138 0.283645 0.479364 0.033 Uiso 1 1 calc R . . . .
 C30 C 0.9277(3) 1.0115(5) 0.76853(14) 0.0325(5) Uani 1 1 d . . . . .
 H30 H 0.994226 1.027784 0.808588 0.039 Uiso 1 1 calc R . . . .
 C22 C 0.8681(2) 0.5024(4) 0.45693(15) 0.0313(5) Uani 1 1 d . . . . .
 H22 H 0.959934 0.468134 0.462394 0.038 Uiso 1 1 calc R . . . .
 C21 C 0.7792(3) 0.3424(4) 0.47571(15) 0.0325(6) Uani 1 1 d . . . . .
 H21 H 0.811269 0.200286 0.494148 0.039 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
 O1 C6 1.396(3) . ?
 O1 C2 1.362(3) . ?
 O33 C6 1.200(3) . ?
 C13 C5 1.487(3) . ?
 C13 C18 1.394(3) . ?
 C13 C14 1.399(3) . ?
 C6 C5 1.458(3) . ?
 C2 C7 1.476(3) . ?
 C2 C3 1.360(3) . ?
 C25 C26 1.200(3) . ?
 C25 C3 1.429(3) . ?
 C27 C26 1.431(3) . ?
 C27 C28 1.402(3) . ?
 C27 C32 1.395(3) . ?
 C7 C12 1.394(3) . ?
 C7 C8 1.396(3) . ?
 C4 C5 1.362(3) . ?
 C4 C19 1.493(3) . ?
 C4 C3 1.454(3) . ?
 C12 H12 0.9300 . ?
 C12 C11 1.392(3) . ?
 C19 C24 1.392(3) . ?
 C19 C20 1.386(3) . ?
 C24 H24 0.9300 . ?
 C24 C23 1.384(3) . ?
 C18 H18 0.9300 . ?
 C18 C17 1.386(3) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.387(3) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.389(3) . ?
 C17 H17 0.9300 . ?
 C17 C16 1.386(4) . ?
 C29 H29 0.9300 . ?
 C29 C28 1.386(3) . ?
 C29 C30 1.380(4) . ?
 C28 H28 0.9300 . ?
 C32 H32 0.9300 . ?
 C32 C31 1.386(3) . ?
 C31 H31 0.9300 . ?
 C31 C30 1.389(4) . ?
 C16 H16 0.9300 . ?
 C16 C15 1.385(4) . ?
 C11 H11 0.9300 . ?
 C11 C10 1.384(4) . ?
 C15 H15 0.9300 . ?
 C10 H10 0.9300 . ?
 C10 C9 1.381(4) . ?
 C23 H23 0.9300 . ?
 C23 C22 1.385(4) . ?
 C9 H9 0.9300 . ?
 C20 H20 0.9300 . ?
 C20 C21 1.390(3) . ?
 C30 H30 0.9300 . ?
 C22 H22 0.9300 . ?
 C22 C21 1.379(4) . ?
 C21 H21 0.9300 . ?

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
 C2 O1 C6 123.54(17) . . ?
 C18 C13 C5 121.0(2) . . ?
 C18 C13 C14 118.6(2) . . ?
 C14 C13 C5 120.48(19) . . ?
 O1 C6 C5 116.81(18) . . ?
 O33 C6 O1 115.56(19) . . ?
 O33 C6 C5 127.60(19) . . ?
 O1 C2 C7 112.59(18) . . ?
 C3 C2 O1 120.18(19) . . ?
 C3 C2 C7 127.22(19) . . ?
 C26 C25 C3 173.9(2) . . ?
 C28 C27 C26 120.1(2) . . ?
 C32 C27 C26 120.4(2) . . ?
 C32 C27 C28 119.4(2) . . ?
 C12 C7 C2 120.4(2) . . ?
 C12 C7 C8 119.3(2) . . ?
 C8 C7 C2 120.3(2) . . ?
 C25 C26 C27 177.1(2) . . ?
 C5 C4 C19 123.12(19) . . ?
 C5 C4 C3 120.56(19) . . ?
 C3 C4 C19 116.27(18) . . ?
 C6 C5 C13 116.35(18) . . ?
 C4 C5 C13 124.2(2) . . ?
 C4 C5 C6 119.41(19) . . ?
 C7 C12 H12 119.8 . . ?
 C11 C12 C7 120.4(2) . . ?
 C11 C12 H12 119.8 . . ?
 C24 C19 C4 120.36(19) . . ?
 C20 C19 C4 120.37(19) . . ?
 C20 C19 C24 119.1(2) . . ?
 C19 C24 H24 119.9 . . ?
 C23 C24 C19 120.2(2) . . ?
 C23 C24 H24 119.9 . . ?
 C2 C3 C25 121.86(19) . . ?
 C2 C3 C4 119.29(18) . . ?
 C25 C3 C4 118.51(19) . . ?
 C13 C18 H18 119.5 . . ?
 C17 C18 C13 121.0(2) . . ?
 C17 C18 H18 119.5 . . ?
 C7 C8 H8 120.1 . . ?
 C9 C8 C7 119.8(2) . . ?
 C9 C8 H8 120.1 . . ?
 C13 C14 H14 119.9 . . ?
 C15 C14 C13 120.3(2) . . ?
 C15 C14 H14 119.9 . . ?
 C18 C17 H17 120.0 . . ?
 C18 C17 C16 120.0(2) . . ?
 C16 C17 H17 120.0 . . ?
 C28 C29 H29 120.1 . . ?
 C30 C29 H29 120.1 . . ?
 C30 C29 C28 119.9(2) . . ?
 C27 C28 H28 119.9 . . ?
 C29 C28 C27 120.1(2) . . ?
 C29 C28 H28 119.9 . . ?
 C27 C32 H32 120.0 . . ?
 C31 C32 C27 120.1(2) . . ?
 C31 C32 H32 120.0 . . ?
 C32 C31 H31 120.1 . . ?
 C32 C31 C30 119.9(2) . . ?
 C30 C31 H31 120.1 . . ?
 C17 C16 H16 120.1 . . ?
 C15 C16 C17 119.7(2) . . ?
 C15 C16 H16 120.1 . . ?
 C12 C11 H11 120.1 . . ?
 C10 C11 C12 119.7(2) . . ?
 C10 C11 H11 120.1 . . ?
 C14 C15 H15 119.8 . . ?
 C16 C15 C14 120.4(2) . . ?
 C16 C15 H15 119.8 . . ?
 C11 C10 H10 119.9 . . ?
 C9 C10 C11 120.2(2) . . ?
 C9 C10 H10 119.9 . . ?
 C24 C23 H23 119.8 . . ?
 C24 C23 C22 120.3(2) . . ?
 C22 C23 H23 119.8 . . ?
 C8 C9 H9 119.7 . . ?
 C10 C9 C8 120.5(2) . . ?
 C10 C9 H9 119.7 . . ?
 C19 C20 H20 119.8 . . ?
 C19 C20 C21 120.4(2) . . ?
 C21 C20 H20 119.8 . . ?
 C29 C30 C31 120.6(2) . . ?
 C29 C30 H30 119.7 . . ?
 C31 C30 H30 119.7 . . ?
 C23 C22 H22 120.1 . . ?
 C21 C22 C23 119.7(2) . . ?
 C21 C22 H22 120.1 . . ?
 C20 C21 H21 119.9 . . ?
 C22 C21 C20 120.2(2) . . ?
 C22 C21 H21 119.9 . . ?

_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  7.350
_oxdiff_exptl_absorpt_empirical_full_min  0.478

# start Validation Reply Form
_vrf_PLAT915_exp_295
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         45 %     
RESPONSE: This compound does not have a chiral center.
;
# end Validation Reply Form





