data_xl-4-148-2scaled
_audit_creation_date               2019-09-24
_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, 0.25(H2 O)'
_chemical_formula_sum              'C11 H14.50 O3.25'
_chemical_formula_weight           198.73
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           C11H14.5O3.25
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                     5.90591(5)
_cell_length_b                     16.31586(14)
_cell_length_c                     19.97540(17)
_cell_angle_alpha                  90
_cell_angle_beta                   91.6764(7)
_cell_angle_gamma                  90
_cell_volume                       1924.01(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      22975
_cell_measurement_temperature      150.00(10)
_cell_measurement_theta_max        73.7740
_cell_measurement_theta_min        4.4190
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.826
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.92809
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.372
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               852
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 -1 -13 0.0181
 0 1 13 0.0181
 -4 0 0 0.0711
 4 0 0 0.0711
 0 -11 1 0.0368
 0 11 -1 0.0368

_exptl_crystal_size_max            0.144
_exptl_crystal_size_mid            0.074
_exptl_crystal_size_min            0.036
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
 -0.0519 -1.0748 -12.8806 0.2091 0.3384 -0.9175
 0.0519 1.0748 12.8806 -0.2091 -0.3384 0.9175
 -3.8332 -0.1835 -0.0263 0.4873 0.7983 0.3539
 3.8332 0.1835 0.0263 -0.4873 -0.7983 -0.3539
 0.0641 -10.5418 1.2151 -0.8531 0.5217 -0.0090
 -0.0641 10.5418 -1.2151 0.8531 -0.5217 0.0090

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0320
_diffrn_reflns_av_unetI/netI       0.0254
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              39287
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.949
_diffrn_reflns_theta_min           3.498
_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  0.999
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -54.00  30.00   1.00    4.00    --  -36.95  57.00  30.00   84
  2  ω    -66.00  34.00   1.00    4.00    --  -36.95  19.00  90.00  100
  3  ω    -54.00  30.00   1.00    4.00    --  -36.95  57.00-150.00   84
  4  ω      4.00  30.00   1.00    4.00    --   36.95  88.00 -17.44   26
  5  ω      3.00  29.00   1.00    4.00    --   36.95  90.00 102.41   26
  6  ω     27.00  90.00   1.00    4.00    --   36.95-125.00 -60.00   63
  7  ω      9.00  42.00   1.00    4.00    --   36.95  79.00  62.25   33
  8  ω    -30.00  54.00   1.00    4.00    --   36.95 -57.00 150.00   84
  9  ω    -32.00  56.00   1.00    4.00    --   36.95 -38.00 -90.00   88
 10  ω    -32.00  56.00   1.00    4.00    --   36.95 -38.00  60.00   88
 11  ω    -34.00  66.00   1.00    4.00    --   36.95 -19.00-180.00  100
 12  ω     18.00 106.00   1.00    4.00    --   36.95  38.00 -30.00   88
 13  ω      7.00  36.00   1.00    4.00    --   36.95  82.00-175.02   29
 14  ω      3.00  29.00   1.00    4.00    --   36.95  90.00-102.00   26
 15  ω      6.00  76.00   1.00    4.00    --   36.95 -99.00   0.00   70
 16  ω     42.00 130.00   1.00   19.00    --  111.00 -38.00-120.00   88
 17  ω    103.00 178.00   1.00   19.00    --  111.00  77.00 150.00   75
 18  ω     42.00 106.00   1.00   19.00    --  111.00 -92.00 150.00   64
 19  ω     42.00 106.00   1.00   19.00    --  111.00 -92.00 -60.00   64
 20  ω     43.00 128.00   1.00   19.00    --  111.00 -50.00 -30.00   85
 21  ω     42.00 178.00   1.00   19.00    --  111.00   0.00-120.00  136
 22  ω     41.00 136.00   1.00   19.00    --  111.00 -25.00 -30.00   95
 23  ω     42.00 106.00   1.00   19.00    --  111.00 -92.00  60.00   64
 24  ω     41.00 109.00   1.00   19.00    --  111.00-111.00 -30.00   68
 25  ω     41.00 157.00   1.00   19.00    --  111.00 -12.00 -30.00  116
 26  ω     43.00 128.00   1.00   19.00    --  111.00 -54.00  51.48   85
 27  ω     61.00 146.00   1.00   19.00    --  111.00 178.00-150.00   85
 28  ω     91.00 178.00   1.00   19.00    --  111.00  64.00-180.00   87
 29  ω     43.00 138.00   1.00   19.00    --  111.00 -77.00  90.00   95
 30  ω     41.00 109.00   1.00   19.00    --  111.00-111.00 -90.00   68
 31  ω    104.00 178.00   1.00   19.00    --  111.00 111.00  30.00   74
 32  ω     86.00 178.00   1.00   19.00    --  111.00  25.00-150.00   92
 33  ω     41.00 136.00   1.00   19.00    --  111.00 -25.00  60.00   95
 34  ω     42.00 106.00   1.00   19.00    --  111.00 -92.00-180.00   64
 35  ω     41.00 109.00   1.00   19.00    --  111.00-111.00 -60.00   68
 36  ω     43.00 138.00   1.00   19.00    --  111.00 -77.00 -30.00   95
 37  ω    103.00 178.00   1.00   19.00    --  111.00  77.00-150.00   75
 38  ω     91.00 178.00   1.00   19.00    --  111.00  64.00 -60.00   87
 39  ω     94.00 178.00   1.00   19.00    --  111.00  50.00 -90.00   84
 40  ω    103.00 178.00   1.00   19.00    --  111.00  77.00  90.00   75
 41  ω     43.00 128.00   1.00   19.00    --  111.00 -50.00 120.00   85
 42  ω     42.00 106.00   1.00   19.00    --  111.00 -92.00   0.00   64
 43  ω     42.00 106.00   1.00   19.00    --  111.00 -92.00  90.00   64
 44  ω     41.00 109.00   1.00   19.00    --  111.00-111.00  90.00   68
 45  ω     41.00 109.00   1.00   19.00    --  111.00-111.00   0.00   68
 46  ω    104.00 178.00   1.00   19.00    --  111.00 111.00  90.00   74
 47  ω    103.00 178.00   1.00   19.00    --  111.00  77.00   0.00   75
 48  ω     41.00 109.00   1.00   19.00    --  111.00-111.00 150.00   68
 49  ω     41.00 157.00   1.00   19.00    --  111.00 -12.00  60.00  116
 50  ω     43.00  91.00   1.00   19.00    --  111.00 -50.00-180.00   48
 51  ω     85.00 127.00   1.00   19.00    --  111.00 -50.00 150.00   42
 52  ω     78.00 104.00   1.00   19.00    --  111.00 -38.00   0.00   26
 53  ω    112.00 176.00   1.00   19.00    --  111.00  25.00  30.00   64
 54  ω     93.00 119.00   1.00   19.00    --  111.00 -77.00 120.00   26
 55  ω     85.00 129.00   1.00   19.00    --  111.00 -67.00 -75.09   44
 56  ω     47.00  73.00   1.00   19.00    --  111.00 -67.00 -75.09   26
;
_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        -0.1306994000
_diffrn_orient_matrix_UB_12        0.0775729000
_diffrn_orient_matrix_UB_13        -0.0221761000
_diffrn_orient_matrix_UB_21        -0.2055678000
_diffrn_orient_matrix_UB_22        -0.0531600000
_diffrn_orient_matrix_UB_23        -0.0210053000
_diffrn_orient_matrix_UB_31        -0.0932094000
_diffrn_orient_matrix_UB_32        0.0084602000
_diffrn_orient_matrix_UB_33        0.0709008000
_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           0.926
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.993
_reflns_number_gt                  7576
_reflns_number_total               7774
_reflns_odcompleteness_completeness  98.68
_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           0.147
_refine_diff_density_min           -0.150
_refine_diff_density_rms           0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 3527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.07(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.040
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       655
_refine_ls_number_reflns           7774
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0273
_refine_ls_R_factor_gt             0.0263
_refine_ls_restrained_S_all        1.040
_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)+(0.0368P)²+0.1877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0649
_refine_ls_wR_factor_ref           0.0655
_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:
 C2(H2), C3(H3A), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
;
_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 0.3137(3) 0.37690(9) 0.85072(7) 0.0316(3) Uani 1 1 d . . . . .
 O2 O 0.1620(2) 0.24989(8) 0.83568(6) 0.0230(3) Uani 1 1 d . . . . .
 O3 O 0.3341(2) 0.39506(8) 0.70772(6) 0.0241(3) Uani 1 1 d . . . . .
 H3 H 0.437(6) 0.423(2) 0.7313(17) 0.051(9) Uiso 1 1 d . . . . .
 C1 C 0.4277(3) 0.32198(13) 0.89652(10) 0.0308(4) Uani 1 1 d . . . . .
 H1A H 0.363986 0.325099 0.940656 0.037 Uiso 1 1 calc R . . . .
 H1B H 0.588346 0.334125 0.900120 0.037 Uiso 1 1 calc R . . . .
 C2 C 0.3862(3) 0.23803(11) 0.86510(9) 0.0224(3) Uani 1 1 d . . . . .
 H2 H 0.385517 0.195127 0.899427 0.027 Uiso 1 1 calc R . . . .
 C3 C 0.5584(3) 0.21915(11) 0.81223(8) 0.0196(3) Uani 1 1 d . . . . .
 H3A H 0.707824 0.234079 0.831085 0.023 Uiso 1 1 calc R . . . .
 C4 C 0.5738(3) 0.12873(11) 0.78765(10) 0.0244(4) Uani 1 1 d . . . . .
 H4 H 0.633061 0.089226 0.820703 0.029 Uiso 1 1 calc R . . . .
 C5 C 0.3511(3) 0.10556(11) 0.75276(10) 0.0257(4) Uani 1 1 d . . . . .
 H5 H 0.243781 0.069414 0.768858 0.031 Uiso 1 1 calc R . . . .
 C6 C 0.3369(3) 0.14616(11) 0.69511(10) 0.0246(3) Uani 1 1 d . . . . .
 H6 H 0.219624 0.142621 0.663143 0.030 Uiso 1 1 calc R . . . .
 C7 C 0.5470(3) 0.19940(11) 0.69093(9) 0.0236(3) Uani 1 1 d . . . . .
 H7 H 0.584942 0.218133 0.646021 0.028 Uiso 1 1 calc R . . . .
 C8 C 0.7221(3) 0.14289(12) 0.72633(11) 0.0290(4) Uani 1 1 d . . . . .
 H8A H 0.863549 0.170515 0.737598 0.035 Uiso 1 1 calc R . . . .
 H8B H 0.750360 0.093023 0.701500 0.035 Uiso 1 1 calc R . . . .
 C9 C 0.5229(3) 0.26838(10) 0.74549(8) 0.0181(3) Uani 1 1 d . . . . .
 H9 H 0.649701 0.306647 0.741450 0.022 Uiso 1 1 calc R . . . .
 C10 C 0.3003(3) 0.31737(10) 0.73841(8) 0.0194(3) Uani 1 1 d . . . . .
 H10 H 0.197397 0.286009 0.708780 0.023 Uiso 1 1 calc R . . . .
 C11 C 0.1835(3) 0.32780(11) 0.80510(9) 0.0236(3) Uani 1 1 d . . . . .
 H11 H 0.033406 0.352247 0.797495 0.028 Uiso 1 1 calc R . . . .
 O4 O 0.9228(3) 0.32206(8) 0.61214(7) 0.0306(3) Uani 1 1 d . . . . .
 O5 O 0.7558(2) 0.37173(8) 0.51581(7) 0.0255(3) Uani 1 1 d . . . . .
 O6 O 0.9727(2) 0.48509(8) 0.66175(6) 0.0232(2) Uani 1 1 d . . . . .
 H6A H 1.077(6) 0.451(2) 0.6769(16) 0.045(8) Uiso 1 1 d . . . . .
 C12 C 1.0175(4) 0.28024(13) 0.55652(13) 0.0375(5) Uani 1 1 d . . . . .
 H12A H 0.939(5) 0.227(2) 0.5499(15) 0.045 Uiso 1 1 d R . . . .
 H12B H 1.179(6) 0.272(2) 0.5628(15) 0.045 Uiso 1 1 d R . . . .
 C13 C 0.9732(3) 0.33886(12) 0.49781(10) 0.0293(4) Uani 1 1 d . . . . .
 H13 H 0.953(5) 0.3113(18) 0.4554(14) 0.035 Uiso 1 1 d R . . . .
 C14 C 1.1516(3) 0.40562(12) 0.49497(9) 0.0251(4) Uani 1 1 d . . . . .
 H14 H 1.294(5) 0.3774(17) 0.5006(13) 0.030 Uiso 1 1 d R . . . .
 C15 C 1.1595(3) 0.45812(15) 0.42957(9) 0.0323(4) Uani 1 1 d . . . . .
 H15 H 1.208(5) 0.4278(19) 0.3901(14) 0.039 Uiso 1 1 d R . . . .
 C16 C 0.9396(3) 0.50490(13) 0.42117(9) 0.0275(4) Uani 1 1 d . . . . .
 H16 H 0.817(5) 0.4881(17) 0.3908(14) 0.033 Uiso 1 1 d R . . . .
 C17 C 0.9379(3) 0.56271(12) 0.46776(9) 0.0260(4) Uani 1 1 d . . . . .
 H17 H 0.814(5) 0.5965(17) 0.4783(13) 0.031 Uiso 1 1 d R . . . .
 C18 C 1.1552(3) 0.55439(12) 0.50981(10) 0.0282(4) Uani 1 1 d . . . . .
 H18 H 1.191(5) 0.6019(18) 0.5375(14) 0.034 Uiso 1 1 d R . . . .
 C19 C 1.3175(3) 0.52658(18) 0.45530(11) 0.0408(6) Uani 1 1 d . . . . .
 H19A H 1.341(6) 0.568(2) 0.4215(16) 0.049 Uiso 1 1 d R . . . .
 H19B H 1.459(6) 0.506(2) 0.4735(16) 0.049 Uiso 1 1 d R . . . .
 C20 C 1.1338(3) 0.47272(11) 0.55076(8) 0.0200(3) Uani 1 1 d . . . . .
 H20 H 1.260(4) 0.4684(15) 0.5829(12) 0.024 Uiso 1 1 d R . . . .
 C21 C 0.9198(3) 0.46911(11) 0.59298(8) 0.0192(3) Uani 1 1 d . . . . .
 H21 H 0.813(4) 0.5113(16) 0.5776(12) 0.023 Uiso 1 1 d R . . . .
 C22 C 0.7923(3) 0.38855(11) 0.58496(9) 0.0228(3) Uani 1 1 d . . . . .
 H22 H 0.650(4) 0.3905(16) 0.6068(12) 0.027 Uiso 1 1 d R . . . .
 O7 O 0.5086(3) 0.63165(9) 0.65230(8) 0.0352(3) Uani 1 1 d . . . . .
 O8 O 0.2429(2) 0.73306(9) 0.64467(7) 0.0296(3) Uani 1 1 d . . . . .
 O9 O 0.4085(2) 0.61510(8) 0.79352(7) 0.0269(3) Uani 1 1 d . . . . .
 H9A H 0.301(5) 0.5963(18) 0.8126(14) 0.035(7) Uiso 1 1 d . . . . .
 C23 C 0.5997(4) 0.69789(15) 0.61424(11) 0.0371(5) Uani 1 1 d . . . . .
 H23A H 0.575(5) 0.687(2) 0.5656(16) 0.045 Uiso 1 1 d R . . . .
 H23B H 0.761(6) 0.703(2) 0.6242(15) 0.045 Uiso 1 1 d R . . . .
 C24 C 0.4601(3) 0.77168(13) 0.63590(10) 0.0278(4) Uani 1 1 d . . . . .
 H24 H 0.441(5) 0.8111(18) 0.6022(14) 0.033 Uiso 1 1 d R . . . .
 C25 C 0.5530(3) 0.80834(11) 0.70088(9) 0.0221(3) Uani 1 1 d . . . . .
 H25 H 0.708(5) 0.8133(16) 0.6938(12) 0.027 Uiso 1 1 d R . . . .
 C26 C 0.4647(3) 0.89402(12) 0.72338(9) 0.0243(3) Uani 1 1 d . . . . .
 H26 H 0.503(4) 0.9389(17) 0.6948(13) 0.029 Uiso 1 1 d R . . . .
 C27 C 0.2171(3) 0.88704(12) 0.74109(10) 0.0267(4) Uani 1 1 d . . . . .
 H27 H 0.092(5) 0.9086(17) 0.7150(13) 0.032 Uiso 1 1 d R . . . .
 C28 C 0.2056(3) 0.84441(11) 0.79770(10) 0.0262(4) Uani 1 1 d . . . . .
 H28 H 0.077(5) 0.8254(17) 0.8204(14) 0.031 Uiso 1 1 d R . . . .
 C29 C 0.4448(3) 0.81886(12) 0.81778(9) 0.0246(3) Uani 1 1 d . . . . .
 H29 H 0.461(4) 0.7993(17) 0.8636(14) 0.030 Uiso 1 1 d R . . . .
 C30 C 0.5737(3) 0.89536(12) 0.79477(10) 0.0283(4) Uani 1 1 d . . . . .
 H30A H 0.737(5) 0.8882(18) 0.7946(13) 0.034 Uiso 1 1 d R . . . .
 H30B H 0.535(5) 0.9438(18) 0.8196(14) 0.034 Uiso 1 1 d R . . . .
 C31 C 0.5153(3) 0.75345(11) 0.76424(9) 0.0205(3) Uani 1 1 d . . . . .
 H31 H 0.654(4) 0.7292(16) 0.7770(12) 0.025 Uiso 1 1 d R . . . .
 C32 C 0.3406(3) 0.68446(11) 0.75430(9) 0.0228(3) Uani 1 1 d . . . . .
 H32 H 0.195(4) 0.7032(16) 0.7708(13) 0.027 Uiso 1 1 d R . . . .
 C33 C 0.3047(3) 0.66117(12) 0.68091(10) 0.0279(4) Uani 1 1 d . . . . .
 H33 H 0.185(5) 0.6204(18) 0.6757(13) 0.033 Uiso 1 1 d R . . . .
 O10 O 1.1095(3) 0.70570(9) 0.91786(8) 0.0354(3) Uani 1 1 d . . . . .
 O11 O 0.8410(2) 0.67101(9) 0.99206(7) 0.0281(3) Uani 1 1 d . . . . .
 O12 O 1.0032(2) 0.56816(10) 0.83981(6) 0.0290(3) Uani 1 1 d . . . . .
 H12 H 0.918(6) 0.539(2) 0.8159(17) 0.047(9) Uiso 1 1 d . . . . .
 C34 C 1.2107(4) 0.71141(13) 0.98368(11) 0.0324(4) Uani 1 1 d . . . . .
 H34A H 1.214(5) 0.768(2) 1.0000(15) 0.039 Uiso 1 1 d R . . . .
 H34B H 1.365(5) 0.6889(19) 0.9860(15) 0.039 Uiso 1 1 d R . . . .
 C35 C 1.0570(3) 0.65822(12) 1.02638(9) 0.0247(4) Uani 1 1 d . . . . .
 H35 H 1.044(4) 0.6774(17) 1.0708(14) 0.030 Uiso 1 1 d R . . . .
 C36 C 1.1257(3) 0.56862(11) 1.02446(8) 0.0205(3) Uani 1 1 d . . . . .
 H36 H 1.288(4) 0.5663(16) 1.0330(12) 0.025 Uiso 1 1 d R . . . .
 C37 C 1.0195(3) 0.50860(12) 1.07630(9) 0.0244(3) Uani 1 1 d . . . . .
 H37 H 1.065(4) 0.5181(17) 1.1224(13) 0.029 Uiso 1 1 d R . . . .
 C38 C 0.7661(3) 0.50468(13) 1.06244(9) 0.0255(4) Uani 1 1 d . . . . .
 H38 H 0.664(5) 0.5313(17) 1.0886(14) 0.031 Uiso 1 1 d R . . . .
 C39 C 0.7314(3) 0.46424(12) 1.00508(10) 0.0264(4) Uani 1 1 d . . . . .
 H39 H 0.589(5) 0.4548(17) 0.9799(13) 0.032 Uiso 1 1 d R . . . .
 C40 C 0.9622(3) 0.44228(11) 0.97845(9) 0.0241(4) Uani 1 1 d . . . . .
 H40 H 0.965(4) 0.3993(17) 0.9446(13) 0.029 Uiso 1 1 d R . . . .
 C41 C 1.0925(3) 0.42651(13) 1.04524(10) 0.0281(4) Uani 1 1 d . . . . .
 H41A H 1.255(5) 0.4233(18) 1.0407(14) 0.034 Uiso 1 1 d R . . . .
 H41B H 1.037(5) 0.3795(18) 1.0673(14) 0.034 Uiso 1 1 d R . . . .
 C42 C 1.0709(3) 0.52525(11) 0.95581(8) 0.0194(3) Uani 1 1 d . . . . .
 H42 H 1.212(4) 0.5138(15) 0.9325(12) 0.023 Uiso 1 1 d R . . . .
 C43 C 0.9190(3) 0.57385(12) 0.90583(8) 0.0227(3) Uani 1 1 d . . . . .
 H43 H 0.765(4) 0.5534(16) 0.9057(13) 0.027 Uiso 1 1 d R . . . .
 C44 C 0.8990(3) 0.66398(13) 0.92406(10) 0.0287(4) Uani 1 1 d . . . . .
 H44 H 0.779(5) 0.6901(18) 0.8965(14) 0.034 Uiso 1 1 d R . . . .
 O13 O 0.6804(2) 0.48968(8) 0.76260(7) 0.0252(3) Uani 1 1 d . . . . .
 H13A H 0.754(5) 0.4939(19) 0.7267(15) 0.038(7) Uiso 1 1 d . . . . .
 H13B H 0.594(6) 0.536(2) 0.7652(16) 0.044(8) 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 1.434(3) . ?
 O1 C11 1.422(2) . ?
 O2 C2 1.445(2) . ?
 O2 C11 1.418(2) . ?
 O3 H3 0.89(4) . ?
 O3 C10 1.425(2) . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C2 1.523(3) . ?
 C2 H2 0.9800 . ?
 C2 C3 1.519(2) . ?
 C3 H3A 0.9800 . ?
 C3 C4 1.558(2) . ?
 C3 C9 1.565(2) . ?
 C4 H4 0.9800 . ?
 C4 C5 1.518(2) . ?
 C4 C8 1.544(3) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.329(3) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.519(2) . ?
 C7 H7 0.9800 . ?
 C7 C8 1.542(3) . ?
 C7 C9 1.576(2) . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C9 H9 0.9800 . ?
 C9 C10 1.542(2) . ?
 C10 H10 0.9800 . ?
 C10 C11 1.528(2) . ?
 C11 H11 0.9800 . ?
 O4 C12 1.432(3) . ?
 O4 C22 1.429(2) . ?
 O5 C13 1.447(2) . ?
 O5 C22 1.418(2) . ?
 O6 H6A 0.88(3) . ?
 O6 C21 1.424(2) . ?
 C12 H12A 0.99(3) . ?
 C12 H12B 0.97(3) . ?
 C12 C13 1.530(3) . ?
 C13 H13 0.96(3) . ?
 C13 C14 1.518(3) . ?
 C14 H14 0.96(3) . ?
 C14 C15 1.564(3) . ?
 C14 C20 1.568(2) . ?
 C15 H15 0.98(3) . ?
 C15 C16 1.511(3) . ?
 C15 C19 1.535(4) . ?
 C16 H16 0.97(3) . ?
 C16 C17 1.325(3) . ?
 C17 H17 0.95(3) . ?
 C17 C18 1.519(2) . ?
 C18 H18 0.97(3) . ?
 C18 C19 1.540(3) . ?
 C18 C20 1.570(2) . ?
 C19 H19A 0.97(3) . ?
 C19 H19B 0.96(3) . ?
 C20 H20 0.97(3) . ?
 C20 C21 1.541(2) . ?
 C21 H21 0.98(3) . ?
 C21 C22 1.521(2) . ?
 C22 H22 0.96(3) . ?
 O7 C23 1.435(3) . ?
 O7 C33 1.431(2) . ?
 O8 C24 1.445(2) . ?
 O8 C33 1.420(2) . ?
 O9 H9A 0.81(3) . ?
 O9 C32 1.427(2) . ?
 C23 H23A 1.00(3) . ?
 C23 H23B 0.97(3) . ?
 C23 C24 1.529(3) . ?
 C24 H24 0.94(3) . ?
 C24 C25 1.517(3) . ?
 C25 H25 0.94(3) . ?
 C25 C26 1.563(3) . ?
 C25 C31 1.572(2) . ?
 C26 H26 0.96(3) . ?
 C26 C27 1.519(2) . ?
 C26 C30 1.547(3) . ?
 C27 H27 0.96(3) . ?
 C27 C28 1.331(3) . ?
 C28 H28 0.95(3) . ?
 C28 C29 1.515(3) . ?
 C29 H29 0.97(3) . ?
 C29 C30 1.539(3) . ?
 C29 C31 1.575(2) . ?
 C30 H30A 0.97(3) . ?
 C30 H30B 0.96(3) . ?
 C31 H31 0.94(3) . ?
 C31 C32 1.536(2) . ?
 C32 H32 0.98(3) . ?
 C32 C33 1.523(3) . ?
 C33 H33 0.97(3) . ?
 O10 C34 1.431(3) . ?
 O10 C44 1.426(3) . ?
 O11 C35 1.445(2) . ?
 O11 C44 1.415(2) . ?
 O12 H12 0.83(4) . ?
 O12 C43 1.426(2) . ?
 C34 H34A 0.98(3) . ?
 C34 H34B 0.98(3) . ?
 C34 C35 1.533(3) . ?
 C35 H35 0.95(3) . ?
 C35 C36 1.518(3) . ?
 C36 H36 0.97(3) . ?
 C36 C37 1.569(2) . ?
 C36 C42 1.568(2) . ?
 C37 H37 0.97(3) . ?
 C37 C38 1.515(2) . ?
 C37 C41 1.543(3) . ?
 C38 H38 0.92(3) . ?
 C38 C39 1.333(3) . ?
 C39 H39 0.98(3) . ?
 C39 C40 1.520(2) . ?
 C40 H40 0.97(3) . ?
 C40 C41 1.542(3) . ?
 C40 C42 1.570(2) . ?
 C41 H41A 0.97(3) . ?
 C41 H41B 0.95(3) . ?
 C42 H42 0.98(3) . ?
 C42 C43 1.542(2) . ?
 C43 H43 0.97(3) . ?
 C43 C44 1.520(3) . ?
 C44 H44 0.98(3) . ?
 O13 H13A 0.85(3) . ?
 O13 H13B 0.91(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
 C11 O1 C1 106.95(14) . . ?
 C11 O2 C2 101.70(13) . . ?
 C10 O3 H3 110(2) . . ?
 O1 C1 H1A 111.1 . . ?
 O1 C1 H1B 111.1 . . ?
 O1 C1 C2 103.42(15) . . ?
 H1A C1 H1B 109.0 . . ?
 C2 C1 H1A 111.1 . . ?
 C2 C1 H1B 111.1 . . ?
 O2 C2 C1 100.46(15) . . ?
 O2 C2 H2 111.0 . . ?
 O2 C2 C3 111.62(14) . . ?
 C1 C2 H2 111.0 . . ?
 C3 C2 C1 111.45(15) . . ?
 C3 C2 H2 111.0 . . ?
 C2 C3 H3A 107.2 . . ?
 C2 C3 C4 117.22(15) . . ?
 C2 C3 C9 114.35(14) . . ?
 C4 C3 H3A 107.2 . . ?
 C4 C3 C9 103.00(13) . . ?
 C9 C3 H3A 107.2 . . ?
 C3 C4 H4 115.7 . . ?
 C5 C4 C3 108.83(14) . . ?
 C5 C4 H4 115.7 . . ?
 C5 C4 C8 100.20(15) . . ?
 C8 C4 C3 98.51(14) . . ?
 C8 C4 H4 115.7 . . ?
 C4 C5 H5 126.1 . . ?
 C6 C5 C4 107.79(16) . . ?
 C6 C5 H5 126.1 . . ?
 C5 C6 H6 126.2 . . ?
 C5 C6 C7 107.56(16) . . ?
 C7 C6 H6 126.2 . . ?
 C6 C7 H7 116.0 . . ?
 C6 C7 C8 99.84(15) . . ?
 C6 C7 C9 106.27(14) . . ?
 C8 C7 H7 116.0 . . ?
 C8 C7 C9 100.52(14) . . ?
 C9 C7 H7 116.0 . . ?
 C4 C8 H8A 113.0 . . ?
 C4 C8 H8B 113.0 . . ?
 C7 C8 C4 93.72(13) . . ?
 C7 C8 H8A 113.0 . . ?
 C7 C8 H8B 113.0 . . ?
 H8A C8 H8B 110.4 . . ?
 C3 C9 C7 102.13(13) . . ?
 C3 C9 H9 108.3 . . ?
 C7 C9 H9 108.3 . . ?
 C10 C9 C3 115.90(13) . . ?
 C10 C9 C7 113.61(14) . . ?
 C10 C9 H9 108.3 . . ?
 O3 C10 C9 111.78(13) . . ?
 O3 C10 H10 107.3 . . ?
 O3 C10 C11 110.40(14) . . ?
 C9 C10 H10 107.3 . . ?
 C11 C10 C9 112.54(14) . . ?
 C11 C10 H10 107.3 . . ?
 O1 C11 C10 111.86(14) . . ?
 O1 C11 H11 109.9 . . ?
 O2 C11 O1 106.41(15) . . ?
 O2 C11 C10 108.92(14) . . ?
 O2 C11 H11 109.9 . . ?
 C10 C11 H11 109.9 . . ?
 C22 O4 C12 106.60(15) . . ?
 C22 O5 C13 101.71(13) . . ?
 C21 O6 H6A 110(2) . . ?
 O4 C12 H12A 109.1(18) . . ?
 O4 C12 H12B 112.1(19) . . ?
 O4 C12 C13 103.59(16) . . ?
 H12A C12 H12B 110(3) . . ?
 C13 C12 H12A 112.1(18) . . ?
 C13 C12 H12B 109.6(19) . . ?
 O5 C13 C12 100.03(17) . . ?
 O5 C13 H13 107.6(17) . . ?
 O5 C13 C14 111.43(15) . . ?
 C12 C13 H13 113.3(18) . . ?
 C14 C13 C12 111.97(17) . . ?
 C14 C13 H13 111.8(17) . . ?
 C13 C14 H14 104.8(16) . . ?
 C13 C14 C15 117.51(16) . . ?
 C13 C14 C20 114.43(15) . . ?
 C15 C14 H14 108.3(16) . . ?
 C15 C14 C20 102.44(15) . . ?
 C20 C14 H14 109.2(16) . . ?
 C14 C15 H15 114.3(18) . . ?
 C16 C15 C14 108.84(15) . . ?
 C16 C15 H15 115.8(17) . . ?
 C16 C15 C19 100.48(18) . . ?
 C19 C15 C14 98.71(16) . . ?
 C19 C15 H15 116.7(18) . . ?
 C15 C16 H16 123.3(17) . . ?
 C17 C16 C15 107.79(17) . . ?
 C17 C16 H16 128.3(16) . . ?
 C16 C17 H17 126.4(16) . . ?
 C16 C17 C18 107.52(17) . . ?
 C18 C17 H17 125.2(16) . . ?
 C17 C18 H18 114.1(17) . . ?
 C17 C18 C19 99.72(16) . . ?
 C17 C18 C20 106.51(14) . . ?
 C19 C18 H18 120.5(17) . . ?
 C19 C18 C20 100.35(17) . . ?
 C20 C18 H18 113.6(16) . . ?
 C15 C19 C18 93.79(15) . . ?
 C15 C19 H19A 112(2) . . ?
 C15 C19 H19B 113(2) . . ?
 C18 C19 H19A 113(2) . . ?
 C18 C19 H19B 112.7(19) . . ?
 H19A C19 H19B 111(3) . . ?
 C14 C20 C18 102.37(14) . . ?
 C14 C20 H20 110.7(15) . . ?
 C18 C20 H20 109.5(15) . . ?
 C21 C20 C14 115.81(14) . . ?
 C21 C20 C18 113.42(15) . . ?
 C21 C20 H20 105.1(14) . . ?
 O6 C21 C20 111.14(13) . . ?
 O6 C21 H21 107.2(14) . . ?
 O6 C21 C22 110.73(14) . . ?
 C20 C21 H21 109.4(14) . . ?
 C22 C21 C20 112.76(14) . . ?
 C22 C21 H21 105.3(15) . . ?
 O4 C22 C21 110.87(14) . . ?
 O4 C22 H22 108.7(16) . . ?
 O5 C22 O4 106.74(15) . . ?
 O5 C22 C21 109.29(14) . . ?
 O5 C22 H22 109.9(15) . . ?
 C21 C22 H22 111.2(16) . . ?
 C33 O7 C23 106.91(16) . . ?
 C33 O8 C24 101.88(14) . . ?
 C32 O9 H9A 110(2) . . ?
 O7 C23 H23A 109.4(19) . . ?
 O7 C23 H23B 109.6(19) . . ?
 O7 C23 C24 103.27(16) . . ?
 H23A C23 H23B 109(3) . . ?
 C24 C23 H23A 110.7(18) . . ?
 C24 C23 H23B 114.1(19) . . ?
 O8 C24 C23 100.31(16) . . ?
 O8 C24 H24 107.5(17) . . ?
 O8 C24 C25 111.62(15) . . ?
 C23 C24 H24 113.1(17) . . ?
 C25 C24 C23 111.61(17) . . ?
 C25 C24 H24 112.1(17) . . ?
 C24 C25 H25 103.6(15) . . ?
 C24 C25 C26 118.92(16) . . ?
 C24 C25 C31 114.09(15) . . ?
 C26 C25 H25 107.6(16) . . ?
 C26 C25 C31 102.81(14) . . ?
 C31 C25 H25 109.5(16) . . ?
 C25 C26 H26 115.2(16) . . ?
 C27 C26 C25 109.36(15) . . ?
 C27 C26 H26 116.1(16) . . ?
 C27 C26 C30 99.43(14) . . ?
 C30 C26 C25 98.31(14) . . ?
 C30 C26 H26 116.1(16) . . ?
 C26 C27 H27 125.4(16) . . ?
 C28 C27 C26 108.06(16) . . ?
 C28 C27 H27 126.5(17) . . ?
 C27 C28 H28 129.6(17) . . ?
 C27 C28 C29 107.38(16) . . ?
 C29 C28 H28 122.5(17) . . ?
 C28 C29 H29 114.0(16) . . ?
 C28 C29 C30 99.38(15) . . ?
 C28 C29 C31 105.62(15) . . ?
 C30 C29 H29 120.8(16) . . ?
 C30 C29 C31 101.75(15) . . ?
 C31 C29 H29 113.3(16) . . ?
 C26 C30 H30A 112.4(16) . . ?
 C26 C30 H30B 112.8(17) . . ?
 C29 C30 C26 93.88(14) . . ?
 C29 C30 H30A 113.8(17) . . ?
 C29 C30 H30B 112.6(17) . . ?
 H30A C30 H30B 110(2) . . ?
 C25 C31 C29 101.96(14) . . ?
 C25 C31 H31 108.4(15) . . ?
 C29 C31 H31 110.3(15) . . ?
 C32 C31 C25 115.09(14) . . ?
 C32 C31 C29 113.23(14) . . ?
 C32 C31 H31 107.7(16) . . ?
 O9 C32 C31 109.47(15) . . ?
 O9 C32 H32 107.4(15) . . ?
 O9 C32 C33 111.06(15) . . ?
 C31 C32 H32 108.8(15) . . ?
 C33 C32 C31 112.41(15) . . ?
 C33 C32 H32 107.6(15) . . ?
 O7 C33 C32 111.91(15) . . ?
 O7 C33 H33 110.1(17) . . ?
 O8 C33 O7 106.33(16) . . ?
 O8 C33 C32 108.12(15) . . ?
 O8 C33 H33 109.6(17) . . ?
 C32 C33 H33 110.7(16) . . ?
 C44 O10 C34 107.05(15) . . ?
 C44 O11 C35 102.04(14) . . ?
 C43 O12 H12 110(2) . . ?
 O10 C34 H34A 111.7(18) . . ?
 O10 C34 H34B 112.4(18) . . ?
 O10 C34 C35 103.65(16) . . ?
 H34A C34 H34B 109(3) . . ?
 C35 C34 H34A 110.7(18) . . ?
 C35 C34 H34B 109.0(18) . . ?
 O11 C35 C34 100.56(15) . . ?
 O11 C35 H35 107.6(16) . . ?
 O11 C35 C36 111.09(15) . . ?
 C34 C35 H35 113.6(17) . . ?
 C36 C35 C34 111.58(15) . . ?
 C36 C35 H35 111.8(17) . . ?
 C35 C36 H36 107.3(16) . . ?
 C35 C36 C37 118.17(15) . . ?
 C35 C36 C42 114.09(14) . . ?
 C37 C36 H36 105.7(15) . . ?
 C42 C36 H36 108.4(15) . . ?
 C42 C36 C37 102.67(14) . . ?
 C36 C37 H37 115.1(16) . . ?
 C38 C37 C36 108.49(14) . . ?
 C38 C37 H37 115.3(16) . . ?
 C38 C37 C41 100.13(15) . . ?
 C41 C37 C36 98.90(14) . . ?
 C41 C37 H37 116.8(16) . . ?
 C37 C38 H38 122.6(17) . . ?
 C39 C38 C37 107.70(16) . . ?
 C39 C38 H38 129.4(17) . . ?
 C38 C39 H39 128.9(16) . . ?
 C38 C39 C40 107.50(16) . . ?
 C40 C39 H39 123.2(15) . . ?
 C39 C40 H40 116.6(16) . . ?
 C39 C40 C41 99.56(14) . . ?
 C39 C40 C42 106.01(15) . . ?
 C41 C40 H40 117.5(15) . . ?
 C41 C40 C42 101.26(14) . . ?
 C42 C40 H40 113.8(15) . . ?
 C37 C41 H41A 112.0(17) . . ?
 C37 C41 H41B 114.3(17) . . ?
 C40 C41 C37 93.73(14) . . ?
 C40 C41 H41A 113.5(16) . . ?
 C40 C41 H41B 111.4(17) . . ?
 H41A C41 H41B 111(2) . . ?
 C36 C42 C40 102.28(13) . . ?
 C36 C42 H42 110.1(14) . . ?
 C40 C42 H42 109.4(15) . . ?
 C43 C42 C36 115.80(14) . . ?
 C43 C42 C40 113.25(14) . . ?
 C43 C42 H42 106.0(14) . . ?
 O12 C43 C42 110.69(14) . . ?
 O12 C43 H43 109.2(15) . . ?
 O12 C43 C44 108.44(15) . . ?
 C42 C43 H43 110.6(15) . . ?
 C44 C43 C42 112.96(14) . . ?
 C44 C43 H43 104.7(15) . . ?
 O10 C44 C43 111.53(16) . . ?
 O10 C44 H44 111.2(17) . . ?
 O11 C44 O10 106.30(16) . . ?
 O11 C44 C43 109.33(16) . . ?
 O11 C44 H44 108.2(17) . . ?
 C43 C44 H44 110.2(17) . . ?
 H13A O13 H13B 106(3) . . ?


_ins_header
;
TITL XL-4-148-2scaled in P2(1) 
REM P2(1) (#4 in standard setting)
CELL 1.54184   5.905912  16.315864  19.975403  90.0000  91.6764  90.0000
ZERR    8.00   0.000047   0.000144   0.000169   0.0000   0.0007   0.0000
LATT -1
SYMM -x, y+1/2,-z 
SFAC C H O
UNIT 88.00 116.00 26.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection  2019-09-17
_olex2_date_sample_submission      2019-09-16
_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  1.267
_oxdiff_exptl_absorpt_empirical_full_min  0.863
