data_xl-4-148-1scaledanal
_audit_creation_date               2019-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_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           'C11 H14 O3'
_chemical_formula_sum              'C11 H14 O3'
_chemical_formula_weight           194.22
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           C11H14O3
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                     9.96540(10)
_cell_length_b                     9.08400(10)
_cell_length_c                     10.66780(10)
_cell_angle_alpha                  90
_cell_angle_beta                   107.5290(10)
_cell_angle_gamma                  90
_cell_volume                       920.867(17)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      11770
_cell_measurement_temperature      150.00(10)
_cell_measurement_theta_max        73.6870
_cell_measurement_theta_min        4.3240
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.830
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.767
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.401
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               416
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 1 0 6 0.0297
 -1 0 -6 0.0297
 1 6 0 0.0859
 -1 -6 0 0.0859
 -6 0 0 0.0405
 6 0 0 0.0405
 2 -3 -6 0.0608

_exptl_crystal_size_max            0.188
_exptl_crystal_size_mid            0.111
_exptl_crystal_size_min            0.059
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 0.7330 -0.4753 6.3016 -0.9240 0.1200 0.3630
 -0.7330 0.4753 -6.3016 0.9240 -0.1200 -0.3630
 0.5547 5.8721 0.0402 0.2291 0.9598 0.1623
 -0.5547 -5.8721 -0.0402 -0.2291 -0.9598 -0.1623
 -6.2343 -0.2059 0.2682 0.0103 0.0348 -0.9993
 6.2343 0.2059 -0.2682 -0.0103 -0.0348 0.9993
 1.9611 -3.3868 -5.6545 0.6494 -0.7587 0.0513

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0308
_diffrn_reflns_av_unetI/netI       0.0219
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              17986
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.817
_diffrn_reflns_theta_min           4.346
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.1297
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -102.00 -16.00   1.00    1.00    --  -36.95 146.00 101.00   86
  2  ω    -64.00  31.00   1.00    1.00    --  -36.95  77.00 120.00   95
  3  ω     20.00 104.00   1.00    1.00    --   36.95  57.00  60.00   84
  4  ω      4.00  30.00   1.00    1.00    --   36.95  88.00 -66.85   26
  5  ω    -32.00  56.00   1.00    1.00    --   36.95 -38.00-150.00   88
  6  ω    -32.00  56.00   1.00    1.00    --   36.95 -38.00  60.00   88
  7  ω      7.00  36.00   1.00    1.00    --   36.95  82.00  17.37   29
  8  ω     18.00 106.00   1.00    1.00    --   36.95  38.00   0.00   88
  9  ω     20.00 104.00   1.00    1.00    --   36.95  57.00 -30.00   84
 10  ω     20.00 104.00   1.00    1.00    --   36.95  57.00 150.00   84
 11  ω     42.00 106.00   1.00    2.00    --  111.00 -92.00-120.00   64
 12  ω     41.00 109.00   1.00    2.00    --  111.00-111.00-180.00   68
 13  ω     94.00 178.00   1.00    2.00    --  111.00  50.00 150.00   84
 14  ω     91.00 178.00   1.00    2.00    --  111.00  64.00 -60.00   87
 15  ω    103.00 178.00   1.00    2.00    --  111.00  77.00  90.00   75
 16  ω     41.00 109.00   1.00    2.00    --  111.00-111.00 120.00   68
 17  ω     41.00 134.00   1.00    2.00    --  111.00 -26.00 159.49   93
 18  ω     42.00 106.00   1.00    2.00    --  111.00 -92.00 -30.00   64
 19  ω    104.00 178.00   1.00    2.00    --  111.00 111.00 -90.00   74
 20  ω     91.00 178.00   1.00    2.00    --  111.00  64.00-120.00   87
 21  ω     42.00 106.00   1.00    2.00    --  111.00 -92.00-150.00   64
 22  ω     41.00 108.00   1.00    2.00    --  111.00-105.00 -62.00   67
 23  ω     42.00 130.00   1.00    2.00    --  111.00 -38.00-120.00   88
 24  ω     44.00 131.00   1.00    2.00    --  111.00 -64.00-150.00   87
 25  ω     86.00 178.00   1.00    2.00    --  111.00  25.00  60.00   92
 26  ω     91.00 178.00   1.00    2.00    --  111.00  64.00 -30.00   87
 27  ω    104.00 178.00   1.00    2.00    --  111.00 111.00-180.00   74
 28  ω     42.00 106.00   1.00    2.00    --  111.00 -92.00  30.00   64
 29  ω     42.00 106.00   1.00    2.00    --  111.00 -92.00-180.00   64
 30  ω     41.00 109.00   1.00    2.00    --  111.00-111.00 -90.00   68
 31  ω     92.00 178.00   1.00    2.00    --  111.00  38.00   0.00   86
 32  ω     41.00 109.00   1.00    2.00    --  111.00-111.00  30.00   68
 33  ω     91.00 178.00   1.00    2.00    --  111.00  64.00 -90.00   87
 34  ω     42.00 130.00   1.00    2.00    --  111.00 -38.00   0.00   88
 35  ω     41.00 109.00   1.00    2.00    --  111.00-111.00-150.00   68
 36  ω     41.00 109.00   1.00    2.00    --  111.00-111.00  90.00   68
 37  ω     43.00 139.00   1.00    2.00    --  111.00 -80.00 -92.56   96
 38  ω    104.00 178.00   1.00    2.00    --  111.00 111.00  60.00   74
 39  ω     61.00 146.00   1.00    2.00    --  111.00 178.00-120.00   85
 40  ω     86.00 178.00   1.00    2.00    --  111.00  25.00-120.00   92
 41  ω    -32.00  56.00   1.00    1.00    --   36.95 -38.00 -30.00   88
 42  ω     20.00 104.00   1.00    1.00    --   36.95  57.00-150.00   84
 43  ω      5.00  31.00   1.00    1.00    --   36.95  87.00-125.06   26
 44  ω     37.00 103.00   1.00    1.00    --   36.95-146.00  50.00   66
 45  ω      4.00  30.00   1.00    1.00    --   36.95  88.00-172.16   26
 46  ω     20.00 104.00   1.00    1.00    --   36.95  57.00-120.00   84
 47  ω      5.00  31.00   1.00    1.00    --   36.95  86.00 104.29   26
 48  ω      5.00  31.00   1.00    1.00    --   36.95  87.00  73.01   26
 49  ω      3.00  29.00   1.00    1.00    --   36.95  90.00 147.94   26
 50  ω     18.00 106.00   1.00    1.00    --   36.95  38.00-150.00   88
 51  ω    -34.00  66.00   1.00    1.00    --   36.95 -19.00-150.00  100
 52  ω     94.00 178.00   1.00    2.00    --  111.00  50.00-180.00   84
 53  ω     86.00 178.00   1.00    2.00    --  111.00  25.00 120.00   92
 54  ω     91.00 178.00   1.00    2.00    --  111.00  64.00  60.00   87
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0091384000
_diffrn_orient_matrix_UB_12        0.0408609000
_diffrn_orient_matrix_UB_13        -0.1424863000
_diffrn_orient_matrix_UB_21        -0.0096058000
_diffrn_orient_matrix_UB_22        0.1641299000
_diffrn_orient_matrix_UB_23        0.0325436000
_diffrn_orient_matrix_UB_31        0.1616072000
_diffrn_orient_matrix_UB_32        0.0121058000
_diffrn_orient_matrix_UB_33        0.0397222000
_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                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.873
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.996
_reflns_number_gt                  3642
_reflns_number_total               3724
_reflns_odcompleteness_completeness  98.71
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.158
_refine_diff_density_min           -0.178
_refine_diff_density_rms           0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 1675 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.15(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       300
_refine_ls_number_reflns           3724
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0262
_refine_ls_R_factor_gt             0.0255
_refine_ls_restrained_S_all        1.041
_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)+(0.0403P)²+0.1007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0659
_refine_ls_wR_factor_ref           0.0667
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C18(H18), C20(H20), C21(H21), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens     mixed
_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 0.39884(14) 0.04073(14) 0.85553(13) 0.0236(3) Uani 1 1 d . . . . .
 O2 O 0.31298(12) 0.21745(15) 0.70122(12) 0.0216(3) Uani 1 1 d . . . . .
 O3 O 0.40591(14) 0.43033(14) 0.92182(13) 0.0226(3) Uani 1 1 d . . . . .
 C1 C 0.4147(2) -0.0085(2) 0.7312(2) 0.0267(4) Uani 1 1 d . . . . .
 H1A H 0.332(3) -0.068(3) 0.685(2) 0.032 Uiso 1 1 d R . . . .
 H1B H 0.503(3) -0.067(3) 0.752(2) 0.032 Uiso 1 1 d R . . . .
 C2 C 0.41959(18) 0.1371(2) 0.66281(17) 0.0218(3) Uani 1 1 d . . . . .
 H2 H 0.389(2) 0.129(3) 0.568(2) 0.026 Uiso 1 1 d R . . . .
 C3 C 0.56329(17) 0.21055(19) 0.71423(17) 0.0189(3) Uani 1 1 d . . . . .
 H3A H 0.634(2) 0.133(3) 0.727(2) 0.023 Uiso 1 1 d R . . . .
 C4 C 0.59818(19) 0.3288(2) 0.62270(18) 0.0238(4) Uani 1 1 d . . . . .
 H4 H 0.616(2) 0.286(3) 0.543(2) 0.029 Uiso 1 1 d R . . . .
 C5 C 0.4876(2) 0.4478(2) 0.5994(2) 0.0294(4) Uani 1 1 d . . . . .
 H5 H 0.408(3) 0.457(3) 0.519(3) 0.035 Uiso 1 1 d R . . . .
 C6 C 0.5082(2) 0.5217(2) 0.7112(2) 0.0269(4) Uani 1 1 d . . . . .
 H6 H 0.446(3) 0.599(3) 0.728(2) 0.032 Uiso 1 1 d R . . . .
 C7 C 0.63311(18) 0.4524(2) 0.81239(18) 0.0210(3) Uani 1 1 d . . . . .
 H7 H 0.678(2) 0.516(3) 0.891(2) 0.025 Uiso 1 1 d R . . . .
 C8 C 0.72198(18) 0.4070(2) 0.72258(19) 0.0241(4) Uani 1 1 d . . . . .
 H8A H 0.757(2) 0.489(3) 0.683(2) 0.029 Uiso 1 1 d R . . . .
 H8B H 0.808(3) 0.339(3) 0.772(2) 0.029 Uiso 1 1 d R . . . .
 C9 C 0.58900(16) 0.29546(19) 0.84803(16) 0.0169(3) Uani 1 1 d . . . . .
 H9 H 0.671(2) 0.252(3) 0.910(2) 0.020 Uiso 1 1 d R . . . .
 C10 C 0.46853(17) 0.29100(19) 0.91272(16) 0.0170(3) Uani 1 1 d . . . . .
 H10 H 0.504(3) 0.255(3) 1.006(2) 0.020 Uiso 1 1 d R . . . .
 C11 C 0.35000(17) 0.19085(19) 0.83655(16) 0.0192(3) Uani 1 1 d . . . . .
 H11 H 0.267(2) 0.200(3) 0.866(2) 0.023 Uiso 1 1 d R . . . .
 O4 O 0.18284(14) -0.30794(15) 0.56799(12) 0.0252(3) Uani 1 1 d . . . . .
 O5 O -0.02864(13) -0.35918(14) 0.59953(12) 0.0213(3) Uani 1 1 d . . . . .
 O6 O 0.14551(15) -0.40914(16) 0.88581(13) 0.0284(3) Uani 1 1 d . . . . .
 C12 C 0.07765(19) -0.2140(2) 0.48347(16) 0.0221(3) Uani 1 1 d . . . . .
 H12A H 0.041533 -0.255494 0.395940 0.027 Uiso 1 1 calc R . . . .
 H12B H 0.114925 -0.116560 0.477317 0.027 Uiso 1 1 calc R . . . .
 C13 C -0.03545(18) -0.20937(19) 0.55238(16) 0.0183(3) Uani 1 1 d . . . . .
 H13 H -0.127852 -0.188331 0.489733 0.022 Uiso 1 1 calc R . . . .
 C14 C -0.00048(16) -0.09953(18) 0.66609(16) 0.0157(3) Uani 1 1 d . . . . .
 H14 H 0.041976 -0.012399 0.639258 0.019 Uiso 1 1 calc R . . . .
 C15 C -0.12960(17) -0.0480(2) 0.70947(17) 0.0196(3) Uani 1 1 d . . . . .
 H15 H -0.193203 0.021758 0.650392 0.024 Uiso 1 1 calc R . . . .
 C16 C -0.19862(18) -0.1854(2) 0.74368(18) 0.0234(4) Uani 1 1 d . . . . .
 H16 H -0.285605 -0.223872 0.696349 0.028 Uiso 1 1 calc R . . . .
 C17 C -0.11097(18) -0.2406(2) 0.85448(18) 0.0235(4) Uani 1 1 d . . . . .
 H17 H -0.125472 -0.325219 0.897701 0.028 Uiso 1 1 calc R . . . .
 C18 C 0.01611(18) -0.1403(2) 0.89682(16) 0.0204(3) Uani 1 1 d . . . . .
 H18 H 0.070140 -0.144810 0.990179 0.024 Uiso 1 1 calc R . . . .
 C19 C -0.05387(19) 0.0096(2) 0.84796(17) 0.0231(4) Uani 1 1 d . . . . .
 H19A H -0.118183 0.041635 0.895011 0.028 Uiso 1 1 calc R . . . .
 H19B H 0.013802 0.086557 0.848421 0.028 Uiso 1 1 calc R . . . .
 C20 C 0.10389(17) -0.15894(18) 0.79771(16) 0.0168(3) Uani 1 1 d . . . . .
 H20 H 0.181566 -0.088191 0.824294 0.020 Uiso 1 1 calc R . . . .
 C21 C 0.17071(18) -0.31109(19) 0.79118(16) 0.0200(3) Uani 1 1 d . . . . .
 H21 H 0.272656 -0.297511 0.812236 0.024 Uiso 1 1 calc R . . . .
 C22 C 0.11760(19) -0.3797(2) 0.65474(17) 0.0210(3) Uani 1 1 d . . . . .
 H22 H 0.139776 -0.485092 0.659744 0.025 Uiso 1 1 calc R . . . .
 H3 H 0.466(3) 0.476(3) 0.989(3) 0.043(8) Uiso 1 1 d . . . . .
 H6A H 0.221(4) -0.479(4) 0.895(3) 0.070(11) 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
 O1 C1 1.452(2) . ?
 O1 C11 1.442(2) . ?
 O2 C2 1.446(2) . ?
 O2 C11 1.399(2) . ?
 O3 C10 1.427(2) . ?
 O3 H3 0.89(3) . ?
 C1 H1A 0.99(3) . ?
 C1 H1B 1.00(3) . ?
 C1 C2 1.519(3) . ?
 C2 H2 0.97(2) . ?
 C2 C3 1.524(2) . ?
 C3 H3A 0.98(2) . ?
 C3 C4 1.560(2) . ?
 C3 C9 1.574(2) . ?
 C4 H4 1.00(2) . ?
 C4 C5 1.510(3) . ?
 C4 C8 1.540(2) . ?
 C5 H5 0.98(3) . ?
 C5 C6 1.330(3) . ?
 C6 H6 0.99(3) . ?
 C6 C7 1.518(3) . ?
 C7 H7 1.01(2) . ?
 C7 C8 1.544(2) . ?
 C7 C9 1.572(2) . ?
 C8 H8A 0.97(3) . ?
 C8 H8B 1.06(3) . ?
 C9 H9 0.97(2) . ?
 C9 C10 1.555(2) . ?
 C10 H10 1.01(3) . ?
 C10 C11 1.518(2) . ?
 C11 H11 0.97(2) . ?
 O4 C12 1.439(2) . ?
 O4 C22 1.438(2) . ?
 O5 C13 1.445(2) . ?
 O5 C22 1.410(2) . ?
 O6 C21 1.424(2) . ?
 O6 H6A 0.97(4) . ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 C12 C13 1.520(2) . ?
 C13 H13 0.9800 . ?
 C13 C14 1.528(2) . ?
 C14 H14 0.9800 . ?
 C14 C15 1.564(2) . ?
 C14 C20 1.570(2) . ?
 C15 H15 0.9800 . ?
 C15 C16 1.521(2) . ?
 C15 C19 1.535(2) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.338(3) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.514(2) . ?
 C18 H18 0.9800 . ?
 C18 C19 1.548(3) . ?
 C18 C20 1.571(2) . ?
 C19 H19A 0.9700 . ?
 C19 H19B 0.9700 . ?
 C20 H20 0.9800 . ?
 C20 C21 1.545(2) . ?
 C21 H21 0.9800 . ?
 C21 C22 1.524(2) . ?
 C22 H22 0.9800 . ?

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
 C11 O1 C1 106.75(14) . . ?
 C11 O2 C2 102.55(12) . . ?
 C10 O3 H3 105.6(19) . . ?
 O1 C1 H1A 109.1(14) . . ?
 O1 C1 H1B 107.4(14) . . ?
 O1 C1 C2 101.46(15) . . ?
 H1A C1 H1B 112(2) . . ?
 C2 C1 H1A 112.3(15) . . ?
 C2 C1 H1B 114.4(15) . . ?
 O2 C2 C1 99.82(14) . . ?
 O2 C2 H2 108.2(14) . . ?
 O2 C2 C3 111.58(14) . . ?
 C1 C2 H2 112.8(16) . . ?
 C1 C2 C3 111.78(15) . . ?
 C3 C2 H2 112.0(14) . . ?
 C2 C3 H3A 107.2(14) . . ?
 C2 C3 C4 116.01(14) . . ?
 C2 C3 C9 114.81(13) . . ?
 C4 C3 H3A 107.3(14) . . ?
 C4 C3 C9 102.95(14) . . ?
 C9 C3 H3A 108.2(13) . . ?
 C3 C4 H4 113.4(15) . . ?
 C5 C4 C3 107.87(14) . . ?
 C5 C4 H4 116.3(15) . . ?
 C5 C4 C8 100.16(15) . . ?
 C8 C4 C3 99.67(14) . . ?
 C8 C4 H4 117.4(14) . . ?
 C4 C5 H5 124.2(16) . . ?
 C6 C5 C4 107.82(17) . . ?
 C6 C5 H5 127.4(16) . . ?
 C5 C6 H6 125.7(15) . . ?
 C5 C6 C7 107.48(17) . . ?
 C7 C6 H6 126.3(15) . . ?
 C6 C7 H7 114.9(14) . . ?
 C6 C7 C8 99.80(14) . . ?
 C6 C7 C9 108.63(14) . . ?
 C8 C7 H7 118.3(13) . . ?
 C8 C7 C9 99.36(14) . . ?
 C9 C7 H7 114.0(14) . . ?
 C4 C8 C7 93.60(13) . . ?
 C4 C8 H8A 111.7(14) . . ?
 C4 C8 H8B 115.6(14) . . ?
 C7 C8 H8A 114.7(14) . . ?
 C7 C8 H8B 112.2(13) . . ?
 H8A C8 H8B 108.7(19) . . ?
 C3 C9 H9 107.1(13) . . ?
 C7 C9 C3 101.89(13) . . ?
 C7 C9 H9 107.2(14) . . ?
 C10 C9 C3 116.94(13) . . ?
 C10 C9 C7 116.14(14) . . ?
 C10 C9 H9 106.9(13) . . ?
 O3 C10 C9 114.76(14) . . ?
 O3 C10 H10 104.9(14) . . ?
 O3 C10 C11 106.39(13) . . ?
 C9 C10 H10 110.9(14) . . ?
 C11 C10 C9 111.00(13) . . ?
 C11 C10 H10 108.5(14) . . ?
 O1 C11 C10 108.44(13) . . ?
 O1 C11 H11 108.7(15) . . ?
 O2 C11 O1 106.33(13) . . ?
 O2 C11 C10 111.68(14) . . ?
 O2 C11 H11 109.5(14) . . ?
 C10 C11 H11 111.9(14) . . ?
 C22 O4 C12 106.68(13) . . ?
 C22 O5 C13 101.79(13) . . ?
 C21 O6 H6A 101(2) . . ?
 O4 C12 H12A 111.2 . . ?
 O4 C12 H12B 111.2 . . ?
 O4 C12 C13 102.70(13) . . ?
 H12A C12 H12B 109.1 . . ?
 C13 C12 H12A 111.2 . . ?
 C13 C12 H12B 111.2 . . ?
 O5 C13 C12 100.26(13) . . ?
 O5 C13 H13 110.9 . . ?
 O5 C13 C14 111.29(13) . . ?
 C12 C13 H13 110.9 . . ?
 C12 C13 C14 112.15(14) . . ?
 C14 C13 H13 110.9 . . ?
 C13 C14 H14 108.1 . . ?
 C13 C14 C15 114.77(14) . . ?
 C13 C14 C20 114.64(13) . . ?
 C15 C14 H14 108.1 . . ?
 C15 C14 C20 102.74(13) . . ?
 C20 C14 H14 108.1 . . ?
 C14 C15 H15 115.7 . . ?
 C16 C15 C14 107.30(14) . . ?
 C16 C15 H15 115.7 . . ?
 C16 C15 C19 100.13(14) . . ?
 C19 C15 C14 100.20(13) . . ?
 C19 C15 H15 115.7 . . ?
 C15 C16 H16 126.4 . . ?
 C17 C16 C15 107.29(15) . . ?
 C17 C16 H16 126.4 . . ?
 C16 C17 H17 126.2 . . ?
 C16 C17 C18 107.65(16) . . ?
 C18 C17 H17 126.2 . . ?
 C17 C18 H18 115.6 . . ?
 C17 C18 C19 100.22(14) . . ?
 C17 C18 C20 108.65(14) . . ?
 C19 C18 H18 115.6 . . ?
 C19 C18 C20 98.84(13) . . ?
 C20 C18 H18 115.6 . . ?
 C15 C19 C18 93.70(13) . . ?
 C15 C19 H19A 113.0 . . ?
 C15 C19 H19B 113.0 . . ?
 C18 C19 H19A 113.0 . . ?
 C18 C19 H19B 113.0 . . ?
 H19A C19 H19B 110.4 . . ?
 C14 C20 C18 102.23(13) . . ?
 C14 C20 H20 106.6 . . ?
 C18 C20 H20 106.6 . . ?
 C21 C20 C14 116.46(13) . . ?
 C21 C20 C18 117.48(14) . . ?
 C21 C20 H20 106.6 . . ?
 O6 C21 C20 110.93(13) . . ?
 O6 C21 H21 108.0 . . ?
 O6 C21 C22 109.65(14) . . ?
 C20 C21 H21 108.0 . . ?
 C22 C21 C20 112.26(14) . . ?
 C22 C21 H21 108.0 . . ?
 O4 C22 C21 109.56(14) . . ?
 O4 C22 H22 109.9 . . ?
 O5 C22 O4 106.37(14) . . ?
 O5 C22 C21 111.26(14) . . ?
 O5 C22 H22 109.9 . . ?
 C21 C22 H22 109.9 . . ?


_ins_header
;
TITL XL-4-148-1scaledanal in P2(1) 
REM P2(1) (#4 in standard setting)
CELL 1.54184   9.965369   9.083993  10.667822  90.0000 107.5291  90.0000
ZERR    4.00   0.000091   0.000074   0.000105   0.0000   0.0011   0.0000
LATT -1
SYMM -x, y+1/2,-z 
SFAC C H O
UNIT 44.00 56.00 12.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection  2019-09-20
_olex2_date_sample_submission      2019-09-19
_olex2_diffrn_ambient_temperature_device  'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
 'The crystal was mounted on a MiTeGen holder with oil'
_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  1.197
_oxdiff_exptl_absorpt_empirical_full_min  0.867
