data_exp_1355
_audit_creation_date               2020-08-07
_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           'C40 H50 N2 O2'
_chemical_formula_sum              'C40 H50 N2 O2'
_chemical_formula_weight           590.82
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 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'
 'N' 'N' 0.0311 0.0180 '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             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     19.1147(4)
_cell_length_b                     10.0807(2)
_cell_length_c                     9.0952(2)
_cell_angle_alpha                  90
_cell_angle_beta                   97.220(2)
_cell_angle_gamma                  90
_cell_volume                       1738.65(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      20277
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        74.2520
_cell_measurement_theta_min        4.3830
_shelx_estimated_absorpt_T_max     0.911
_shelx_estimated_absorpt_T_min     0.809
_exptl_absorpt_coefficient_mu      0.527
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.66889
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.129
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               640
_exptl_crystal_size_max            0.42
_exptl_crystal_size_mid            0.26
_exptl_crystal_size_min            0.18
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0709
_diffrn_reflns_av_unetI/netI       0.0261
_diffrn_reflns_Laue_measured_fraction_full  0.979
_diffrn_reflns_Laue_measured_fraction_max  0.979
_diffrn_reflns_limit_h_max         22
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         10
_diffrn_reflns_limit_l_min         -10
_diffrn_reflns_number              36061
_diffrn_reflns_point_group_measured_fraction_full  0.979
_diffrn_reflns_point_group_measured_fraction_max  0.979
_diffrn_reflns_theta_full          67.078
_diffrn_reflns_theta_max           67.078
_diffrn_reflns_theta_min           4.969
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.979
_diffrn_measured_fraction_theta_max  0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -20.00   8.00   1.00    1.00    --    0.00  57.00 -90.00   28
  2  ω     16.00  49.00   1.00    1.00    --    0.00  57.00  60.00   33
  3  ω    -84.00 -58.00   1.00    1.00    --    0.00 -77.00   0.00   26
  4  ω     37.00  81.00   1.00    1.00    --    0.00  57.00 -90.00   44
  5  ω    -22.00  85.00   1.00    1.00    --    0.00  57.00   0.00  107
  6  ω    -19.00  87.00   1.00    1.00    --    0.00  38.00 150.00  106
  7  ω     61.00  87.00   1.00    1.00    --    0.00  57.00  60.00   26
  8  ω    -21.00  30.00   1.00    1.00    --    0.00 -77.00   0.00   51
  9  ω    -23.00   3.00   1.00    1.00    --    0.00  57.00-150.00   26
 10  ω     17.00  87.00   1.00    1.00    --    0.00  57.00-150.00   70
 11  ω    -23.00   8.00   1.00    1.00    --    0.00  57.00  60.00   31
 12  ω     79.00 127.00   1.00    1.00    --   95.80 -82.00 -30.00   48
 13  ω     65.00  91.00   1.00    1.00    --   95.80  76.00 163.46   26
 14  ω     64.00  99.00   1.00    1.00    --   95.80  82.00-120.00   35
 15  ω     17.00  72.00   1.00    1.00    --   95.80 -82.00 -30.00   55
 16  ω     64.00  89.00   1.00    1.00    --   95.80  81.00-167.01   25
 17  ω     66.00  92.00   1.00    1.00    --   95.80  79.00 -20.68   26
 18  ω     71.00 185.00   1.00    1.00    --   95.80  60.00  99.57  114
 19  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   26
 20  ω     72.00  98.00   1.00    1.00    --   95.80  56.00 142.21   26
 21  ω    117.00 185.00   1.00    1.00    --   95.80  77.00  30.00   68
 22  ω      7.00  77.00   1.00    1.00    --   95.80 -77.00  90.00   70
 23  ω     82.00 126.00   1.00    1.00    --   95.80 -77.00  90.00   44
 24  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 25  ω     75.00 185.00   1.00    1.00    --   95.80  45.00 -60.00  110
 26  ω     71.00  96.00   1.00    1.00    --   95.80  61.00 150.00   25
 27  ω     72.00  98.00   1.00    1.00    --   95.80  61.00  60.00   26
 28  ω     65.00  97.00   1.00    1.00    --   95.80  77.00 -30.00   32
 29  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 150.00   26
 30  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 31  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-120.00   26
 32  ω     70.00 182.00   1.00    1.00    --   95.80  64.00  15.42  112
 33  ω     64.00  90.00   1.00    1.00    --   95.80  79.00 -73.35   26
 34  ω     65.00  92.00   1.00    1.00    --   95.80  77.00 -60.00   27
 35  ω     63.00 128.00   1.00    1.00    --   95.80 -82.00-120.00   65
 36  ω     35.00  61.00   1.00    1.00    --   95.80 -82.00-120.00   26
 37  ω     66.00  93.00   1.00    1.00    --   95.80  74.00 175.73   27
 38  ω    133.00 185.00   1.00    1.00    --   95.80  77.00 -60.00   52
 39  ω     63.00  88.00   1.00    1.00    --   95.80  82.00   0.00   25
 40  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  30.00   26
 41  ω     37.00 125.00   1.00    1.00    --   95.80 -77.00 -60.00   88
 42  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-180.00   25
 43  ω     75.00 128.00   1.00    1.00    --   95.80 -82.00 150.00   53
 44  ω      9.00  34.00   1.00    1.00    --   95.80 -77.00 -60.00   25
 45  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 120.00   25
 46  ω     71.00 113.00   1.00    1.00    --   95.80  60.00-132.96   42
 47  ω    122.00 166.00   1.00    1.00    --   95.80  60.00-132.96   44
 48  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  60.00   26
 49  ω      6.00 128.00   1.00    1.00    --   95.80 -82.00  60.00  122
 50  ω     75.00 185.00   1.00    1.00    --   95.80  45.00-180.00  110
 51  ω     72.00 169.00   1.00    1.00    --   95.80  61.00   0.00   97
 52  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -90.00   25
 53  ω     75.00 183.00   1.00    1.00    --   95.80  45.00 -90.00  108
 54  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-150.00   26
 55  ω     32.00  64.00   1.00    1.00    --   95.80 -82.00 150.00   32
 56  ω     75.00 106.00   1.00    1.00    --   95.80  45.00  90.00   31
 57  ω    118.00 160.00   1.00    1.00    --   95.80  45.00  90.00   42
 58  ω     65.00  91.00   1.00    1.00    --   95.80  82.00  90.00   26
 59  ω    151.00 177.00   1.00    1.00    --   95.80  76.00 163.46   26
 60  ω     75.00 184.00   1.00    1.00    --   95.80  45.00 150.00  109
 61  ω     69.00  94.00   1.00    1.00    --   95.80  66.00  32.29   25
 62  ω    134.00 181.00   1.00    1.00    --   95.80  76.00 -44.34   47
 63  ω     65.00  91.00   1.00    1.00    --   95.80  76.00 -44.34   26
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0552945000
_diffrn_orient_matrix_UB_12        -0.0728355000
_diffrn_orient_matrix_UB_13        -0.1087749000
_diffrn_orient_matrix_UB_21        -0.0594250000
_diffrn_orient_matrix_UB_22        0.0728881000
_diffrn_orient_matrix_UB_23        0.0667853000
_diffrn_orient_matrix_UB_31        0.0026452000
_diffrn_orient_matrix_UB_32        0.1129027000
_diffrn_orient_matrix_UB_33        -0.1134298000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2898
_reflns_number_total               3032
_reflns_odcompleteness_completeness  99.97
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.32a (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           0.645
_refine_diff_density_min           -0.406
_refine_diff_density_rms           0.090
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.116
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       215
_refine_ls_number_reflns           3032
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1044
_refine_ls_R_factor_gt             0.1029
_refine_ls_restrained_S_all        1.116
_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)+(0.0931P)²+6.9478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2742
_refine_ls_wR_factor_ref           0.2749
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O1(0.5) H1A(0.5) O1'(0.5) H1'(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C10(H10), C2(H2), C3(H3), C6(H6), C5(H5)
3.b Tetrahedral OH refined with riding coordinates:
 O1'(H1')
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_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
 N1 N 0.63828(18) 0.3179(4) 0.6168(4) 0.0332(9) Uani 1 1 d . . . . .
 H1 H 0.623088 0.247950 0.568841 0.040 Uiso 1 1 calc R . . . .
 C9 C 0.7634(2) 0.5120(4) 0.4180(4) 0.0226(8) Uani 1 1 d . . . . .
 C12 C 0.7641(2) 0.3648(4) 0.6827(4) 0.0232(8) Uani 1 1 d . . . . .
 C4 C 0.52043(18) 0.4728(4) 0.9426(4) 0.0204(8) Uani 1 1 d . . . . .
 C10 C 0.82371(19) 0.4952(4) 0.5181(4) 0.0221(8) Uani 1 1 d . . . . .
 H10 H 0.865126 0.534148 0.495355 0.027 Uiso 1 1 calc R . . . .
 C11 C 0.82684(19) 0.4240(4) 0.6502(4) 0.0230(8) Uani 1 1 d . . . . .
 C8 C 0.7011(2) 0.4519(4) 0.4543(4) 0.0253(8) Uani 1 1 d . . . . .
 C1 C 0.60019(19) 0.3698(4) 0.7245(4) 0.0241(8) Uani 1 1 d . . . . .
 C17 C 0.8956(2) 0.4083(4) 0.7562(4) 0.0284(9) Uani 1 1 d . . . . .
 C13 C 0.7631(2) 0.5903(4) 0.2730(5) 0.0283(9) Uani 1 1 d . . . . .
 C7 C 0.7025(2) 0.3791(4) 0.5846(4) 0.0252(8) Uani 1 1 d . . . . .
 C2 C 0.6169(2) 0.4899(4) 0.7935(5) 0.0354(11) Uani 1 1 d . . . . .
 H2 H 0.654955 0.538442 0.767919 0.043 Uiso 1 1 calc R . . . .
 C3 C 0.5784(2) 0.5391(4) 0.8990(5) 0.0317(10) Uani 1 1 d . . . . .
 H3 H 0.591478 0.620018 0.943108 0.038 Uiso 1 1 calc R . . . .
 C6 C 0.5425(2) 0.3008(4) 0.7653(5) 0.0294(9) Uani 1 1 d . . . . .
 H6 H 0.529727 0.219914 0.720519 0.035 Uiso 1 1 calc R . . . .
 C14 C 0.8370(3) 0.6390(5) 0.2519(5) 0.0386(11) Uani 1 1 d . . . . .
 H14A H 0.855773 0.691151 0.336051 0.058 Uiso 1 1 calc GR . . . .
 H14B H 0.834525 0.692238 0.163870 0.058 Uiso 1 1 calc GR . . . .
 H14C H 0.867211 0.564130 0.242532 0.058 Uiso 1 1 calc GR . . . .
 C5 C 0.5041(2) 0.3509(4) 0.8716(5) 0.0296(9) Uani 1 1 d . . . . .
 H5 H 0.466013 0.302275 0.896997 0.036 Uiso 1 1 calc R . . . .
 C15 C 0.7153(3) 0.7126(5) 0.2756(5) 0.0427(12) Uani 1 1 d . . . . .
 H15A H 0.667799 0.684488 0.281637 0.064 Uiso 1 1 calc GR . . . .
 H15B H 0.716818 0.763215 0.186649 0.064 Uiso 1 1 calc GR . . . .
 H15C H 0.731555 0.766392 0.360107 0.064 Uiso 1 1 calc GR . . . .
 C16 C 0.7370(3) 0.5019(4) 0.1404(5) 0.0387(11) Uani 1 1 d . . . . .
 H16A H 0.766610 0.424900 0.140877 0.058 Uiso 1 1 calc GR . . . .
 H16B H 0.738758 0.550508 0.050124 0.058 Uiso 1 1 calc GR . . . .
 H16C H 0.689364 0.474875 0.146967 0.058 Uiso 1 1 calc GR . . . .
 O1 O 0.6408(3) 0.4684(5) 0.3622(6) 0.0255(12) Uani 0.5 1 d . . P . .
 H1A H 0.608568 0.429671 0.395751 0.038 Uiso 0.5 1 calc GR . P . .
 C18 C 0.8867(3) 0.4736(6) 0.9056(6) 0.0512(14) Uani 1 1 d . . . . .
 H18A H 0.874924 0.565484 0.890055 0.077 Uiso 1 1 calc GR . . . .
 H18B H 0.930015 0.466273 0.971122 0.077 Uiso 1 1 calc GR . . . .
 H18C H 0.849671 0.429658 0.948758 0.077 Uiso 1 1 calc GR . . . .
 C20 C 0.9141(3) 0.2630(5) 0.7789(7) 0.0529(14) Uani 1 1 d . . . . .
 H20A H 0.875189 0.217170 0.813307 0.079 Uiso 1 1 calc GR . . . .
 H20B H 0.955025 0.254651 0.851000 0.079 Uiso 1 1 calc GR . . . .
 H20C H 0.923621 0.225017 0.686683 0.079 Uiso 1 1 calc GR . . . .
 C19 C 0.9569(3) 0.4807(7) 0.6980(7) 0.0607(17) Uani 1 1 d . . . . .
 H19A H 0.964176 0.444701 0.603441 0.091 Uiso 1 1 calc GR . . . .
 H19B H 0.998919 0.469449 0.766597 0.091 Uiso 1 1 calc GR . . . .
 H19C H 0.945974 0.573455 0.687537 0.091 Uiso 1 1 calc GR . . . .
 O1' O 0.7662(3) 0.3026(6) 0.8129(7) 0.0368(14) Uani 0.5 1 d . . P . .
 H1' H 0.727212 0.271474 0.821056 0.055 Uiso 0.5 1 calc R . P . .


_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
 N1 H1 0.8600 . ?
 N1 C1 1.394(5) . ?
 N1 C7 1.436(5) . ?
 C9 C10 1.387(5) . ?
 C9 C8 1.411(5) . ?
 C9 C13 1.537(5) . ?
 C12 C11 1.404(5) . ?
 C12 C7 1.394(5) . ?
 C12 O1' 1.336(7) . ?
 C4 C4 1.485(7) 3_667 ?
 C4 C3 1.393(5) . ?
 C4 C5 1.405(5) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.394(5) . ?
 C11 C17 1.538(5) . ?
 C8 C7 1.391(6) . ?
 C8 O1 1.348(6) . ?
 C1 C2 1.383(6) . ?
 C1 C6 1.393(5) . ?
 C17 C18 1.538(6) . ?
 C17 C20 1.514(7) . ?
 C17 C19 1.530(7) . ?
 C13 C14 1.531(6) . ?
 C13 C15 1.536(6) . ?
 C13 C16 1.532(6) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.373(6) . ?
 C3 H3 0.9300 . ?
 C6 H6 0.9300 . ?
 C6 C5 1.381(6) . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C5 H5 0.9300 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 O1 H1A 0.8200 . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C20 H20A 0.9600 . ?
 C20 H20B 0.9600 . ?
 C20 H20C 0.9600 . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 0.9600 . ?
 O1' H1' 0.8200 . ?

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
 C1 N1 H1 119.4 . . ?
 C1 N1 C7 121.2(3) . . ?
 C7 N1 H1 119.4 . . ?
 C10 C9 C8 116.8(3) . . ?
 C10 C9 C13 122.6(3) . . ?
 C8 C9 C13 120.6(3) . . ?
 C7 C12 C11 119.8(3) . . ?
 O1' C12 C11 117.1(4) . . ?
 O1' C12 C7 123.0(4) . . ?
 C3 C4 C4 122.0(4) . 3_667 ?
 C3 C4 C5 115.3(4) . . ?
 C5 C4 C4 122.7(4) . 3_667 ?
 C9 C10 H10 117.6 . . ?
 C9 C10 C11 124.8(3) . . ?
 C11 C10 H10 117.6 . . ?
 C12 C11 C17 120.6(3) . . ?
 C10 C11 C12 117.1(3) . . ?
 C10 C11 C17 122.3(3) . . ?
 C7 C8 C9 120.0(4) . . ?
 O1 C8 C9 118.8(4) . . ?
 O1 C8 C7 121.2(4) . . ?
 C2 C1 N1 122.4(4) . . ?
 C2 C1 C6 117.5(4) . . ?
 C6 C1 N1 120.0(4) . . ?
 C18 C17 C11 109.2(3) . . ?
 C20 C17 C11 110.5(4) . . ?
 C20 C17 C18 110.1(4) . . ?
 C20 C17 C19 109.5(4) . . ?
 C19 C17 C11 111.4(4) . . ?
 C19 C17 C18 106.0(4) . . ?
 C14 C13 C9 111.6(3) . . ?
 C14 C13 C15 107.7(4) . . ?
 C14 C13 C16 107.6(4) . . ?
 C15 C13 C9 109.7(3) . . ?
 C16 C13 C9 110.1(3) . . ?
 C16 C13 C15 110.1(4) . . ?
 C12 C7 N1 120.0(4) . . ?
 C8 C7 N1 118.4(4) . . ?
 C8 C7 C12 121.6(3) . . ?
 C1 C2 H2 119.4 . . ?
 C3 C2 C1 121.3(4) . . ?
 C3 C2 H2 119.4 . . ?
 C4 C3 H3 118.6 . . ?
 C2 C3 C4 122.8(4) . . ?
 C2 C3 H3 118.6 . . ?
 C1 C6 H6 119.6 . . ?
 C5 C6 C1 120.8(4) . . ?
 C5 C6 H6 119.6 . . ?
 C13 C14 H14A 109.5 . . ?
 C13 C14 H14B 109.5 . . ?
 C13 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C4 C5 H5 118.8 . . ?
 C6 C5 C4 122.3(4) . . ?
 C6 C5 H5 118.8 . . ?
 C13 C15 H15A 109.5 . . ?
 C13 C15 H15B 109.5 . . ?
 C13 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C13 C16 H16A 109.5 . . ?
 C13 C16 H16B 109.5 . . ?
 C13 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C8 O1 H1A 109.5 . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C17 C20 H20A 109.5 . . ?
 C17 C20 H20B 109.5 . . ?
 C17 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C17 C19 H19A 109.5 . . ?
 C17 C19 H19B 109.5 . . ?
 C17 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C12 O1' H1' 109.5 . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.031 0.231 0.583 8.1 0.0 ?
 2 0.031 0.269 0.083 8.1 0.0 ?
 3 -0.031 0.731 0.917 8.1 0.0 ?
 4 -0.031 0.769 0.417 8.1 0.0 ?
 5 0.500 0.000 0.000 20.5 2.2 ?
 6 0.500 0.500 0.500 20.5 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  1.942
_oxdiff_exptl_absorpt_empirical_full_min  0.522
