data_pcr-sba-p4-3
_audit_creation_date              2021-01-24
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number      '2016/4'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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 H29 N O3'
_chemical_formula_sum             'C21 H28 N O3'
_chemical_formula_weight          342.44
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C84 H116 N4 O12 '
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                    18.7525(3)
_cell_length_b                    8.06140(10)
_cell_length_c                    12.6085(2)
_cell_angle_alpha                 90
_cell_angle_beta                  97.506(2)
_cell_angle_gamma                 90
_cell_volume                      1889.71(5)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     17904
_cell_measurement_temperature     100.01(10)
_cell_measurement_theta_max       75.0070
_cell_measurement_theta_min       3.5370
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.633
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.87727
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'metallic yellowish yellow'
_exptl_crystal_colour_lustre      metallic
_exptl_crystal_colour_modifier    yellowish
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.204
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        needle
_exptl_crystal_F_000              740
_exptl_crystal_size_max           0.26
_exptl_crystal_size_mid           0.24
_exptl_crystal_size_min           0.21
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0476
_diffrn_reflns_av_unetI/netI      0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_number             27857
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full         67.684
_diffrn_reflns_theta_max          74.499
_diffrn_reflns_theta_min          4.757
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       100.01(10)
_diffrn_detector                  'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean  5.8140
_diffrn_detector_type             'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_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  17.00   0.50    1.09    --  -38.50  97.00  66.00  180
  2  ω      4.00  83.00   0.50    1.09    --   48.56 -97.00 -40.00  158
  3  ω    104.00 170.00   0.50    6.83    --  101.38  97.00  66.00  132
  4  ω     33.00 106.00   0.50    6.83    --  101.38 -97.00 -40.00  146
  5  ω    -62.00  26.00   0.50    1.09    --  -38.50  77.00 -60.00  176
  6  ω   -101.00 -27.00   0.50    1.09    --  -38.50 -57.00 -60.00  148
  7  ω     45.00 115.00   0.50    1.09    --   48.56  37.00 120.00  140
  8  ω    -14.00  60.00   0.50    1.09    --   48.56 -57.00 150.00  148
  9  ω    -14.00  60.00   0.50    1.09    --   48.56 -57.00  60.00  148
 10  ω    -21.00  54.00   0.50    1.09    --   48.56 -19.00 150.00  150
 11  ω    -14.00  60.00   0.50    1.09    --   48.56 -57.00 -60.00  148
 12  ω    104.00 171.00   0.50    6.83    --  101.38 111.00-180.00  134
 13  ω     61.00 146.00   0.50    6.83    --  101.38 178.00-180.00  170
 14  ω    103.00 166.00   0.50    6.83    --  101.38  77.00-180.00  126
 15  ω     61.00 146.00   0.50    6.83    --  101.38 178.00-120.00  170
 16  ω     33.00 107.00   0.50    6.83    --  101.38 -94.00  60.00  148
 17  ω    103.00 166.00   0.50    6.83    --  101.38  77.00 -90.00  126
 18  ω     33.00 105.00   0.50    6.83    --  101.38 -30.00 -90.00  144
 19  ω     32.00 109.00   0.50    6.83    --  101.38-111.00 -60.00  154
 20  ω     32.00 109.00   0.50    6.83    --  101.38-111.00  60.00  154
 21  ω     39.00 115.00   0.50    6.83    --  101.38 -61.00 150.00  152
 22  ω     93.00 170.00   0.50    6.83    --  101.38  15.00 -60.00  154
 23  ω     37.00 125.00   0.50    6.83    --  101.38 -77.00 -90.00  176
 24  ω     33.00 110.00   0.50    6.83    --  101.38 -15.00 -90.00  154
 25  ω     61.00 146.00   0.50    6.83    --  101.38 178.00 -60.00  170
 26  ω     33.00 107.00   0.50    6.83    --  101.38 -94.00 -90.00  148
 27  ω     33.00 107.00   0.50    6.83    --  101.38 -94.00 120.00  148
 28  ω     98.00 170.00   0.50    6.83    --  101.38  30.00-120.00  144
 29  ω     33.00 107.00   0.50    6.83    --  101.38 -94.00-180.00  148
 30  ω     32.00 109.00   0.50    6.83    --  101.38-111.00  90.00  154
 31  ω     59.00 104.00   0.50    6.83    --  101.38 -30.00  90.00   90
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0760345000
_diffrn_orient_matrix_UB_12       0.0226091000
_diffrn_orient_matrix_UB_13       -0.0316871000
_diffrn_orient_matrix_UB_21       0.0172862000
_diffrn_orient_matrix_UB_22       -0.1828508000
_diffrn_orient_matrix_UB_23       0.0282141000
_diffrn_orient_matrix_UB_31       -0.0280314000
_diffrn_orient_matrix_UB_32       -0.0504580000
_diffrn_orient_matrix_UB_33       -0.1157432000
_diffrn_oxdiff_digest_frames
;
0183e8a850a9b8045696a494cd4c7fe95a00030dceb
;
_diffrn_oxdiff_digest_hkl
;
01c14351c599e22dae68181260fbc1e81be875
;
_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          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 3678
_reflns_number_total              3839
_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 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction         'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_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          0.514
_refine_diff_density_min          -0.291
_refine_diff_density_rms          0.056
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.087
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      233
_refine_ls_number_reflns          3839
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0669
_refine_ls_R_factor_gt            0.0650
_refine_ls_restrained_S_all       1.087
_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)+(0.0640P)²+2.3830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1677
_refine_ls_wR_factor_ref          0.1690
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
 O3 O 0.75170(8) 0.16266(19) 0.71429(12) 0.0306(4) Uani 1 1 d . . . . .
 H3 H 0.783143 0.222871 0.695950 0.046 Uiso 1 1 calc GR . . . .
 O2 O 0.76045(9) 0.4508(2) 0.92673(12) 0.0347(4) Uani 1 1 d . . . . .
 O1 O 0.83878(9) 0.4144(2) 0.70706(16) 0.0412(4) Uani 1 1 d . . . . .
 N1 N 0.65616(9) 0.7836(2) 0.63150(14) 0.0272(4) Uani 1 1 d . . . . .
 C4 C 0.62692(11) 0.6380(3) 0.66367(16) 0.0247(4) Uani 1 1 d . . . . .
 C3 C 0.68342(10) 0.5302(3) 0.70532(15) 0.0225(4) Uani 1 1 d . . . . .
 C2 C 0.74965(10) 0.6206(2) 0.69279(16) 0.0233(4) Uani 1 1 d . . . . .
 C5 C 0.55407(11) 0.5995(3) 0.65566(17) 0.0286(5) Uani 1 1 d . . . . .
 H5 H 0.518794 0.674535 0.627989 0.034 Uiso 1 1 calc R . . . .
 C16 C 0.88747(10) 0.6867(3) 0.71559(16) 0.0243(4) Uani 1 1 d . . . . .
 C8 C 0.66389(11) 0.3733(3) 0.74585(16) 0.0255(4) Uani 1 1 d . . . . .
 C1 C 0.72829(11) 0.7719(3) 0.64844(17) 0.0273(4) Uani 1 1 d . . . . .
 H1 H 0.759621 0.854938 0.632398 0.033 Uiso 1 1 calc R . . . .
 C6 C 0.53699(11) 0.4455(3) 0.69061(17) 0.0296(5) Uani 1 1 d . . . . .
 H6 H 0.489078 0.412812 0.684902 0.036 Uiso 1 1 calc R . . . .
 C15 C 0.82437(11) 0.5637(3) 0.70593(17) 0.0260(4) Uani 1 1 d . . . . .
 C7 C 0.59090(12) 0.3372(3) 0.73471(17) 0.0297(5) Uani 1 1 d . . . . .
 H7 H 0.577057 0.234118 0.758151 0.036 Uiso 1 1 calc R . . . .
 C10 C 0.77403(12) 0.3220(3) 0.88259(18) 0.0305(5) Uani 1 1 d . . . . .
 C9 C 0.71821(12) 0.2434(3) 0.79618(17) 0.0277(5) Uani 1 1 d . . . . .
 C19 C 0.87622(12) 0.8298(3) 0.7917(2) 0.0350(5) Uani 1 1 d . . . . .
 H19A H 0.840412 0.904178 0.757387 0.053 Uiso 1 1 calc GR . . . .
 H19B H 0.920684 0.888571 0.809713 0.053 Uiso 1 1 calc GR . . . .
 H19C H 0.860534 0.786342 0.855650 0.053 Uiso 1 1 calc GR . . . .
 C13 C 0.68348(14) 0.0988(3) 0.85234(19) 0.0357(5) Uani 1 1 d . . . . .
 H13A H 0.645761 0.050486 0.801757 0.043 Uiso 1 1 calc R . . . .
 H13B H 0.719685 0.013921 0.870501 0.043 Uiso 1 1 calc R . . . .
 C17 C 0.95610(12) 0.5943(3) 0.7614(2) 0.0382(6) Uani 1 1 d . . . . .
 H17A H 0.951097 0.554190 0.831772 0.057 Uiso 1 1 calc GR . . . .
 H17B H 0.996404 0.668487 0.765370 0.057 Uiso 1 1 calc GR . . . .
 H17C H 0.963772 0.502371 0.715861 0.057 Uiso 1 1 calc GR . . . .
 C20 C 0.61592(13) 0.9210(3) 0.57581(19) 0.0349(5) Uani 1 1 d . . . . .
 H20A H 0.646560 1.018246 0.578189 0.042 Uiso 1 1 calc R . . . .
 H20B H 0.574985 0.947764 0.612374 0.042 Uiso 1 1 calc R . . . .
 C11 C 0.84190(14) 0.2240(3) 0.9185(2) 0.0424(6) Uani 1 1 d . . . . .
 H11A H 0.828525 0.117999 0.946557 0.051 Uiso 1 1 calc R . . . .
 H11B H 0.866293 0.201925 0.856726 0.051 Uiso 1 1 calc R . . . .
 C12 C 0.89352(14) 0.3096(3) 1.0024(2) 0.0411(6) Uani 1 1 d . . . . .
 H12A H 0.908581 0.412790 0.974529 0.062 Uiso 1 1 calc GR . . . .
 H12B H 0.934736 0.240038 1.021708 0.062 Uiso 1 1 calc GR . . . .
 H12C H 0.870180 0.330458 1.064443 0.062 Uiso 1 1 calc GR . . . .
 C18 C 0.89833(14) 0.7484(4) 0.6038(2) 0.0423(6) Uani 1 1 d . . . . .
 H18A H 0.904172 0.655192 0.558409 0.063 Uiso 1 1 calc GR . . . .
 H18B H 0.940484 0.817033 0.608882 0.063 Uiso 1 1 calc GR . . . .
 H18C H 0.857128 0.811782 0.574236 0.063 Uiso 1 1 calc GR . . . .
 C21 C 0.58980(16) 0.8785(4) 0.4607(2) 0.0455(6) Uani 1 1 d . . . . .
 H21A H 0.630208 0.852231 0.424236 0.068 Uiso 1 1 calc GR . . . .
 H21B H 0.564430 0.971590 0.426555 0.068 Uiso 1 1 calc GR . . . .
 H21C H 0.558137 0.784575 0.458134 0.068 Uiso 1 1 calc GR . . . .
 C14 C 0.65176(16) 0.1448(4) 0.95257(19) 0.0444(6) Uani 1 1 d . . . . .
 H14A H 0.618438 0.234680 0.937207 0.067 Uiso 1 1 calc GR . . . .
 H14B H 0.689589 0.178197 1.007133 0.067 Uiso 1 1 calc GR . . . .
 H14C H 0.627110 0.050668 0.977022 0.067 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
 O3 H3 0.8200 . ?
 O3 C9 1.433(3) . ?
 O2 C10 1.221(3) . ?
 O1 C15 1.234(3) . ?
 N1 C4 1.379(3) . ?
 N1 C1 1.345(3) . ?
 N1 C20 1.467(3) . ?
 C4 C3 1.417(3) . ?
 C4 C5 1.392(3) . ?
 C3 C2 1.466(3) . ?
 C3 C8 1.430(3) . ?
 C2 C1 1.380(3) . ?
 C2 C15 1.463(3) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.369(3) . ?
 C16 C15 1.536(3) . ?
 C16 C19 1.533(3) . ?
 C16 C17 1.533(3) . ?
 C16 C18 1.533(3) . ?
 C8 C7 1.388(3) . ?
 C8 C9 1.539(3) . ?
 C1 H1 0.9300 . ?
 C6 H6 0.9300 . ?
 C6 C7 1.395(3) . ?
 C7 H7 0.9300 . ?
 C10 C9 1.545(3) . ?
 C10 C11 1.516(3) . ?
 C9 C13 1.551(3) . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 0.9600 . ?
 C13 H13A 0.9700 . ?
 C13 H13B 0.9700 . ?
 C13 C14 1.512(4) . ?
 C17 H17A 0.9600 . ?
 C17 H17B 0.9600 . ?
 C17 H17C 0.9600 . ?
 C20 H20A 0.9700 . ?
 C20 H20B 0.9700 . ?
 C20 C21 1.509(3) . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C11 C12 1.505(3) . ?
 C12 H12A 0.9600 . ?
 C12 H12B 0.9600 . ?
 C12 H12C 0.9600 . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C21 H21A 0.9600 . ?
 C21 H21B 0.9600 . ?
 C21 H21C 0.9600 . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C9 O3 H3 109.5 . . ?
 C4 N1 C20 125.76(18) . . ?
 C1 N1 C4 108.91(17) . . ?
 C1 N1 C20 124.94(19) . . ?
 N1 C4 C3 108.90(17) . . ?
 N1 C4 C5 126.35(19) . . ?
 C5 C4 C3 124.7(2) . . ?
 C4 C3 C2 104.99(17) . . ?
 C4 C3 C8 117.43(18) . . ?
 C8 C3 C2 137.58(18) . . ?
 C1 C2 C3 106.13(17) . . ?
 C1 C2 C15 123.08(19) . . ?
 C15 C2 C3 130.15(18) . . ?
 C4 C5 H5 121.7 . . ?
 C6 C5 C4 116.6(2) . . ?
 C6 C5 H5 121.7 . . ?
 C19 C16 C15 111.58(17) . . ?
 C19 C16 C17 107.88(18) . . ?
 C17 C16 C15 108.45(17) . . ?
 C18 C16 C15 109.28(18) . . ?
 C18 C16 C19 112.12(19) . . ?
 C18 C16 C17 107.37(19) . . ?
 C3 C8 C9 124.25(18) . . ?
 C7 C8 C3 116.41(19) . . ?
 C7 C8 C9 119.31(19) . . ?
 N1 C1 C2 111.03(18) . . ?
 N1 C1 H1 124.5 . . ?
 C2 C1 H1 124.5 . . ?
 C5 C6 H6 119.7 . . ?
 C5 C6 C7 120.52(19) . . ?
 C7 C6 H6 119.7 . . ?
 O1 C15 C2 120.79(19) . . ?
 O1 C15 C16 117.62(18) . . ?
 C2 C15 C16 121.57(18) . . ?
 C8 C7 C6 124.2(2) . . ?
 C8 C7 H7 117.9 . . ?
 C6 C7 H7 117.9 . . ?
 O2 C10 C9 120.5(2) . . ?
 O2 C10 C11 121.6(2) . . ?
 C11 C10 C9 117.51(19) . . ?
 O3 C9 C8 109.92(17) . . ?
 O3 C9 C10 111.97(18) . . ?
 O3 C9 C13 103.73(17) . . ?
 C8 C9 C10 111.26(17) . . ?
 C8 C9 C13 113.89(18) . . ?
 C10 C9 C13 105.83(17) . . ?
 C16 C19 H19A 109.5 . . ?
 C16 C19 H19B 109.5 . . ?
 C16 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C9 C13 H13A 108.4 . . ?
 C9 C13 H13B 108.4 . . ?
 H13A C13 H13B 107.4 . . ?
 C14 C13 C9 115.6(2) . . ?
 C14 C13 H13A 108.4 . . ?
 C14 C13 H13B 108.4 . . ?
 C16 C17 H17A 109.5 . . ?
 C16 C17 H17B 109.5 . . ?
 C16 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 N1 C20 H20A 109.3 . . ?
 N1 C20 H20B 109.3 . . ?
 N1 C20 C21 111.8(2) . . ?
 H20A C20 H20B 107.9 . . ?
 C21 C20 H20A 109.3 . . ?
 C21 C20 H20B 109.3 . . ?
 C10 C11 H11A 108.7 . . ?
 C10 C11 H11B 108.7 . . ?
 H11A C11 H11B 107.6 . . ?
 C12 C11 C10 114.1(2) . . ?
 C12 C11 H11A 108.7 . . ?
 C12 C11 H11B 108.7 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C16 C18 H18A 109.5 . . ?
 C16 C18 H18B 109.5 . . ?
 C16 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 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 . . ?


_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 1.609
_oxdiff_exptl_absorpt_empirical_full_min 0.568
