data_wguo1cult
_audit_creation_date               2020-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_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           'C21 H25 N O3'
_chemical_formula_sum              'C21 H25 N O3'
_chemical_formula_weight           339.42
_chemical_absolute_configuration   ad
_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        'hexagonal'
_space_group_IT_number             169
_space_group_name_H-M_alt          'P 61'
_space_group_name_Hall             'P 61'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x-y, x, z+1/6'
 '-y, x-y, z+1/3'
 '-x, -y, z+1/2'
 '-x+y, -x, z+2/3'
 'y, -x+y, z+5/6'

_cell_length_a                     10.55069(8)
_cell_length_b                     10.55069(8)
_cell_length_c                     29.4269(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2836.85(5)
_cell_formula_units_Z              6
_cell_measurement_reflns_used      12301
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        72.5210
_cell_measurement_theta_min        4.8200
_shelx_estimated_absorpt_T_max     0.895
_shelx_estimated_absorpt_T_min     0.809
_exptl_absorpt_coefficient_mu      0.632
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.86477
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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      1.192
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         trapezoid
_exptl_crystal_F_000               1092
_exptl_crystal_size_max            0.35
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.18
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0229
_diffrn_reflns_av_unetI/netI       0.0172
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         36
_diffrn_reflns_limit_l_min         -30
_diffrn_reflns_number              16718
_diffrn_reflns_point_group_measured_fraction_full  0.932
_diffrn_reflns_point_group_measured_fraction_max  0.918
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.587
_diffrn_reflns_theta_min           4.840
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.1788
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     73.00 106.00   1.00    1.00    --  104.18 -94.00  90.00   33
  2  ω   -113.00 -11.00   1.00    1.00    --  -40.20 -57.00  60.00  102
  3  ω    -21.00  74.00   1.00    1.00    --   40.20 -77.00-180.00   95
  4  ω    -35.00  66.00   1.00    1.00    --   40.20 -37.00 -90.00  101
  5  ω    152.00 178.00   1.00    1.00    --  104.18  30.00  30.00   26
  6  ω     30.00 132.00   1.00    1.00    --  104.18 -61.00   0.00  102
  7  ω     42.00 135.00   1.00    1.00    --  104.18 -61.00 120.00   93
  8  ω     26.00 109.00   1.00    1.00    --  104.18-111.00   0.00   83
  9  ω     85.00 177.00   1.00    1.00    --  104.18  45.00  90.00   92
 10  ω     76.00 111.00   1.00    1.00    --  104.18  30.00  30.00   35
 11  ω     48.00 172.00   1.00    1.00    --  104.18  15.00-150.00  124
 12  ω     26.00 102.00   1.00    1.00    --  104.18-111.00 -60.00   76
;
_diffrn_measurement_device         'kappa diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1362109000
_diffrn_orient_matrix_UB_12        -0.1455545000
_diffrn_orient_matrix_UB_13        0.0135151000
_diffrn_orient_matrix_UB_21        -0.0189560000
_diffrn_orient_matrix_UB_22        -0.0519639000
_diffrn_orient_matrix_UB_23        -0.0497573000
_diffrn_orient_matrix_UB_31        0.0974389000
_diffrn_orient_matrix_UB_32        -0.0675826000
_diffrn_orient_matrix_UB_33        0.0091162000
_diffrn_oxdiff_digest_frames
;
01595d7b4ae4b0827b03443a1f9301d9d2000337e5d
;
_diffrn_oxdiff_digest_hkl
;
015127dbda4b34ed84c5d1a7459bc88628bd1a
;
_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_current             0.80
_diffrn_source_power               0.040
_diffrn_source_target              Cu
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage             50
_reflns_Friedel_coverage           0.808
_reflns_Friedel_fraction_full      0.862
_reflns_Friedel_fraction_max       0.837
_reflns_number_gt                  3408
_reflns_number_total               3448
_reflns_odcompleteness_completeness  99.89
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_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           0.127
_refine_diff_density_min           -0.139
_refine_diff_density_rms           0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 1475 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.09(7)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       229
_refine_ls_number_reflns           3448
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0262
_refine_ls_R_factor_gt             0.0258
_refine_ls_restrained_S_all        1.032
_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)+(0.0366P)²+0.3710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0648
_refine_ls_wR_factor_ref           0.0652
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 1.11524(12) 1.02183(14) 0.09605(4) 0.0247(3) Uani 1 1 d . . . . .
 O2 O 1.25375(12) 1.09018(13) 0.16042(4) 0.0219(2) Uani 1 1 d . . . . .
 O3 O 0.77406(13) 0.83345(12) 0.21083(4) 0.0257(3) Uani 1 1 d . . . . .
 N1 N 1.02048(13) 1.02419(14) 0.16536(5) 0.0179(3) Uani 1 1 d . . . . .
 H1 H 1.0355 1.0317 0.1949 0.021 Uiso 1 1 calc R . . . .
 C1 C 1.12900(16) 1.04345(16) 0.13682(5) 0.0173(3) Uani 1 1 d . . . . .
 C2 C 0.87906(15) 0.99108(16) 0.14736(5) 0.0162(3) Uani 1 1 d . . . . .
 H2 H 0.8763 0.9689 0.1142 0.019 Uiso 1 1 calc R . . . .
 C3 C 0.75832(16) 0.85637(16) 0.17122(6) 0.0175(3) Uani 1 1 d . . . . .
 C4 C 0.62056(16) 0.75564(16) 0.14652(6) 0.0183(3) Uani 1 1 d . . . . .
 C5 C 0.51706(18) 0.62958(19) 0.16934(6) 0.0266(4) Uani 1 1 d . . . . .
 H5 H 0.5359 0.6105 0.1994 0.032 Uiso 1 1 calc R . . . .
 C6 C 0.3870(2) 0.5327(2) 0.14799(7) 0.0360(4) Uani 1 1 d . . . . .
 H6 H 0.3169 0.4469 0.1634 0.043 Uiso 1 1 calc R . . . .
 C7 C 0.35891(19) 0.5605(2) 0.10414(7) 0.0348(4) Uani 1 1 d . . . . .
 H7 H 0.2687 0.4949 0.0899 0.042 Uiso 1 1 calc R . . . .
 C8 C 0.46190(18) 0.6835(2) 0.08115(6) 0.0280(4) Uani 1 1 d . . . . .
 H8 H 0.4432 0.7013 0.0509 0.034 Uiso 1 1 calc R . . . .
 C9 C 0.59322(17) 0.78124(18) 0.10235(6) 0.0215(3) Uani 1 1 d . . . . .
 H9 H 0.6641 0.8656 0.0865 0.026 Uiso 1 1 calc R . . . .
 C10 C 0.85114(16) 1.12070(16) 0.15308(6) 0.0188(3) Uani 1 1 d . . . . .
 H10A H 0.7601 1.0987 0.1369 0.023 Uiso 1 1 calc R . . . .
 H10B H 0.8379 1.1339 0.1857 0.023 Uiso 1 1 calc R . . . .
 C11 C 0.97945(17) 1.26264(17) 0.13412(6) 0.0225(3) Uani 1 1 d . . . . .
 H11A H 1.0649 1.2941 0.1544 0.027 Uiso 1 1 calc R . . . .
 H11B H 1.0062 1.2417 0.1039 0.027 Uiso 1 1 calc R . . . .
 C12 C 0.94912(17) 1.38792(17) 0.12926(6) 0.0213(3) Uani 1 1 d . . . . .
 C13 C 1.0160(2) 1.50990(19) 0.15734(7) 0.0298(4) Uani 1 1 d . . . . .
 H13 H 1.0788 1.5132 0.1810 0.036 Uiso 1 1 calc R . . . .
 C14 C 0.9925(2) 1.6271(2) 0.15129(8) 0.0365(4) Uani 1 1 d . . . . .
 H14 H 1.0396 1.7099 0.1707 0.044 Uiso 1 1 calc R . . . .
 C15 C 0.9007(2) 1.6236(2) 0.11709(8) 0.0365(5) Uani 1 1 d . . . . .
 H15 H 0.8846 1.7037 0.1129 0.044 Uiso 1 1 calc R . . . .
 C16 C 0.8324(2) 1.5020(2) 0.08904(8) 0.0360(4) Uani 1 1 d . . . . .
 H16 H 0.7689 1.4985 0.0656 0.043 Uiso 1 1 calc R . . . .
 C17 C 0.85640(18) 1.38522(18) 0.09513(7) 0.0281(4) Uani 1 1 d . . . . .
 H17 H 0.8090 1.3024 0.0757 0.034 Uiso 1 1 calc R . . . .
 C18 C 1.38800(16) 1.11336(18) 0.13735(6) 0.0220(3) Uani 1 1 d . . . . .
 C19 C 1.3662(2) 0.9675(2) 0.12080(8) 0.0327(4) Uani 1 1 d . . . . .
 H19A H 1.3339 0.8981 0.1462 0.049 Uiso 1 1 calc GR . . . .
 H19B H 1.4588 0.9811 0.1088 0.049 Uiso 1 1 calc GR . . . .
 H19C H 1.2919 0.9293 0.0968 0.049 Uiso 1 1 calc GR . . . .
 C20 C 1.49941(18) 1.1750(2) 0.17582(7) 0.0331(4) Uani 1 1 d . . . . .
 H20A H 1.5031 1.2632 0.1880 0.050 Uiso 1 1 calc GR . . . .
 H20B H 1.5962 1.1997 0.1642 0.050 Uiso 1 1 calc GR . . . .
 H20C H 1.4706 1.1017 0.2000 0.050 Uiso 1 1 calc GR . . . .
 C21 C 1.4308(2) 1.2238(2) 0.09918(7) 0.0339(4) Uani 1 1 d . . . . .
 H21A H 1.3574 1.1826 0.0749 0.051 Uiso 1 1 calc GR . . . .
 H21B H 1.5265 1.2468 0.0871 0.051 Uiso 1 1 calc GR . . . .
 H21C H 1.4361 1.3133 0.1108 0.051 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 C1 1.216(2) . ?
 O2 C1 1.3450(18) . ?
 O2 C18 1.4766(18) . ?
 O3 C3 1.219(2) . ?
 N1 H1 0.8800 . ?
 N1 C1 1.351(2) . ?
 N1 C2 1.4517(19) . ?
 C2 H2 1.0000 . ?
 C2 C3 1.525(2) . ?
 C2 C10 1.545(2) . ?
 C3 C4 1.492(2) . ?
 C4 C5 1.400(2) . ?
 C4 C9 1.387(2) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.386(3) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.388(3) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.383(3) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.394(2) . ?
 C9 H9 0.9500 . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C10 C11 1.536(2) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.514(2) . ?
 C12 C13 1.389(3) . ?
 C12 C17 1.392(3) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.389(3) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.385(3) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.387(3) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.387(3) . ?
 C17 H17 0.9500 . ?
 C18 C19 1.518(2) . ?
 C18 C20 1.524(2) . ?
 C18 C21 1.516(3) . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 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
 C1 O2 C18 120.35(12) . . ?
 C1 N1 H1 120.0 . . ?
 C1 N1 C2 120.07(13) . . ?
 C2 N1 H1 120.0 . . ?
 O1 C1 O2 125.54(14) . . ?
 O1 C1 N1 124.92(14) . . ?
 O2 C1 N1 109.54(13) . . ?
 N1 C2 H2 108.5 . . ?
 N1 C2 C3 109.60(12) . . ?
 N1 C2 C10 112.03(12) . . ?
 C3 C2 H2 108.5 . . ?
 C3 C2 C10 109.55(12) . . ?
 C10 C2 H2 108.5 . . ?
 O3 C3 C2 119.48(14) . . ?
 O3 C3 C4 120.37(14) . . ?
 C4 C3 C2 120.14(14) . . ?
 C5 C4 C3 117.54(15) . . ?
 C9 C4 C3 122.77(14) . . ?
 C9 C4 C5 119.68(15) . . ?
 C4 C5 H5 120.1 . . ?
 C6 C5 C4 119.84(17) . . ?
 C6 C5 H5 120.1 . . ?
 C5 C6 H6 119.9 . . ?
 C5 C6 C7 120.20(17) . . ?
 C7 C6 H6 119.9 . . ?
 C6 C7 H7 119.9 . . ?
 C8 C7 C6 120.17(17) . . ?
 C8 C7 H7 119.9 . . ?
 C7 C8 H8 120.0 . . ?
 C7 C8 C9 119.97(17) . . ?
 C9 C8 H8 120.0 . . ?
 C4 C9 C8 120.11(16) . . ?
 C4 C9 H9 119.9 . . ?
 C8 C9 H9 119.9 . . ?
 C2 C10 H10A 109.4 . . ?
 C2 C10 H10B 109.4 . . ?
 H10A C10 H10B 108.0 . . ?
 C11 C10 C2 110.99(12) . . ?
 C11 C10 H10A 109.4 . . ?
 C11 C10 H10B 109.4 . . ?
 C10 C11 H11A 108.6 . . ?
 C10 C11 H11B 108.6 . . ?
 H11A C11 H11B 107.6 . . ?
 C12 C11 C10 114.68(13) . . ?
 C12 C11 H11A 108.6 . . ?
 C12 C11 H11B 108.6 . . ?
 C13 C12 C11 121.43(16) . . ?
 C13 C12 C17 118.33(15) . . ?
 C17 C12 C11 120.20(15) . . ?
 C12 C13 H13 119.5 . . ?
 C14 C13 C12 120.97(19) . . ?
 C14 C13 H13 119.5 . . ?
 C13 C14 H14 119.9 . . ?
 C15 C14 C13 120.23(19) . . ?
 C15 C14 H14 119.9 . . ?
 C14 C15 H15 120.3 . . ?
 C14 C15 C16 119.35(18) . . ?
 C16 C15 H15 120.3 . . ?
 C15 C16 H16 119.9 . . ?
 C15 C16 C17 120.25(19) . . ?
 C17 C16 H16 119.9 . . ?
 C12 C17 H17 119.6 . . ?
 C16 C17 C12 120.87(17) . . ?
 C16 C17 H17 119.6 . . ?
 O2 C18 C19 109.46(13) . . ?
 O2 C18 C20 101.58(13) . . ?
 O2 C18 C21 111.12(13) . . ?
 C19 C18 C20 111.37(15) . . ?
 C21 C18 C19 112.17(16) . . ?
 C21 C18 C20 110.67(15) . . ?
 C18 C19 H19A 109.5 . . ?
 C18 C19 H19B 109.5 . . ?
 C18 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C18 C20 H20A 109.5 . . ?
 C18 C20 H20B 109.5 . . ?
 C18 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C18 C21 H21A 109.5 . . ?
 C18 C21 H21B 109.5 . . ?
 C18 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O3 C3 C4 C5 -4.9(2) . . . . ?
 O3 C3 C4 C9 176.01(15) . . . . ?
 N1 C2 C3 O3 32.47(19) . . . . ?
 N1 C2 C3 C4 -149.06(13) . . . . ?
 N1 C2 C10 C11 51.81(17) . . . . ?
 C1 O2 C18 C19 -66.08(19) . . . . ?
 C1 O2 C18 C20 176.09(14) . . . . ?
 C1 O2 C18 C21 58.36(19) . . . . ?
 C1 N1 C2 C3 128.59(14) . . . . ?
 C1 N1 C2 C10 -109.58(16) . . . . ?
 C2 N1 C1 O1 -7.3(2) . . . . ?
 C2 N1 C1 O2 172.56(12) . . . . ?
 C2 C3 C4 C5 176.60(14) . . . . ?
 C2 C3 C4 C9 -2.4(2) . . . . ?
 C2 C10 C11 C12 167.93(14) . . . . ?
 C3 C2 C10 C11 173.66(13) . . . . ?
 C3 C4 C5 C6 179.77(16) . . . . ?
 C3 C4 C9 C8 -179.60(15) . . . . ?
 C4 C5 C6 C7 -0.2(3) . . . . ?
 C5 C4 C9 C8 1.4(2) . . . . ?
 C5 C6 C7 C8 1.4(3) . . . . ?
 C6 C7 C8 C9 -1.2(3) . . . . ?
 C7 C8 C9 C4 -0.2(3) . . . . ?
 C9 C4 C5 C6 -1.2(2) . . . . ?
 C10 C2 C3 O3 -90.83(17) . . . . ?
 C10 C2 C3 C4 87.64(16) . . . . ?
 C10 C11 C12 C13 109.70(18) . . . . ?
 C10 C11 C12 C17 -72.5(2) . . . . ?
 C11 C12 C13 C14 177.10(16) . . . . ?
 C11 C12 C17 C16 -177.27(16) . . . . ?
 C12 C13 C14 C15 0.4(3) . . . . ?
 C13 C12 C17 C16 0.6(3) . . . . ?
 C13 C14 C15 C16 0.1(3) . . . . ?
 C14 C15 C16 C17 -0.2(3) . . . . ?
 C15 C16 C17 C12 -0.1(3) . . . . ?
 C17 C12 C13 C14 -0.7(3) . . . . ?
 C18 O2 C1 O1 -2.8(2) . . . . ?
 C18 O2 C1 N1 177.27(13) . . . . ?

_olex2_date_sample_data_collection  2020-06-06
_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  1.343
_oxdiff_exptl_absorpt_empirical_full_min  0.654
