data_qxb_cph_ra
_audit_creation_date               2020-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_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           'C20 H35 N O5'
_chemical_formula_sum              'C20 H35 N O5'
_chemical_formula_weight           369.49
_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        'trigonal'
_space_group_IT_number             145
_space_group_name_H-M_alt          'P 32'
_space_group_name_Hall             'P 32'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z+2/3'
 '-x+y, -x, z+1/3'

_cell_length_a                     17.6413(14)
_cell_length_b                     17.6413(14)
_cell_length_c                     6.2712(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1690.2(3)
_cell_formula_units_Z              3
_cell_measurement_reflns_used      1271
_cell_measurement_temperature      220.00(10)
_cell_measurement_theta_max        70.3240
_cell_measurement_theta_min        2.9310
_shelx_estimated_absorpt_T_max     0.969
_shelx_estimated_absorpt_T_min     0.940
_exptl_absorpt_coefficient_mu      0.624
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.47933
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dark colourless'
_exptl_crystal_density_diffrn      1.089
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               606
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0478
_diffrn_reflns_av_unetI/netI       0.0866
_diffrn_reflns_Laue_measured_fraction_full  0.954
_diffrn_reflns_Laue_measured_fraction_max  0.928
_diffrn_reflns_limit_h_max         21
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         6
_diffrn_reflns_limit_l_min         -7
_diffrn_reflns_number              5103
_diffrn_reflns_point_group_measured_fraction_full  0.776
_diffrn_reflns_point_group_measured_fraction_max  0.748
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.548
_diffrn_reflns_theta_min           2.892
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        220.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.954
_diffrn_measured_fraction_theta_max  0.928
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -39.00  68.00   0.50    0.71    --   35.99 -60.00-115.00  214
  2  ω     29.00 111.00   0.50    2.83    --  108.37-111.00-120.00  164
  3  ω     81.00 107.00   0.50    2.83    --  108.37-111.00 -60.00   52
  4  ω     27.00  66.00   0.50    2.83    --  108.37-111.00 -60.00   78
  5  ω      9.00  70.00   0.50    0.71    --   35.99  57.00 120.00  122
  6  ω     84.00 109.00   0.50    0.71    --   35.99  57.00 120.00   50
  7  ω    105.00 131.00   0.50    2.83    --  108.37  77.00 147.00   52
  8  ω     77.00 177.00   0.50    2.83    --  108.37  60.00  24.00  200
  9  ω    107.00 156.00   0.50    2.83    --  108.37  97.00-102.00   98
 10  ω     81.00 124.00   0.50    2.83    --  108.37 111.00  30.00   86
 11  ω     57.00 123.00   0.50    0.71    --   35.99 179.00 150.00  132
 12  ω    -46.00 -33.50   0.50    2.83    -- -100.00  97.00-102.00   25
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0515475000
_diffrn_orient_matrix_UB_12        0.0353224000
_diffrn_orient_matrix_UB_13        0.1223119000
_diffrn_orient_matrix_UB_21        0.0495672000
_diffrn_orient_matrix_UB_22        0.0871544000
_diffrn_orient_matrix_UB_23        -0.1224851000
_diffrn_orient_matrix_UB_31        -0.0711282000
_diffrn_orient_matrix_UB_32        -0.0365161000
_diffrn_orient_matrix_UB_33        -0.1742696000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.612
_reflns_Friedel_fraction_full      0.598
_reflns_Friedel_fraction_max       0.568
_reflns_number_gt                  2416
_reflns_number_total               3347
_reflns_odcompleteness_completeness  95.50
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.49
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.45g (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           0.132
_refine_diff_density_min           -0.191
_refine_diff_density_rms           0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 751 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.3(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.946
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       243
_refine_ls_number_reflns           3347
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0664
_refine_ls_R_factor_gt             0.0475
_refine_ls_restrained_S_all        0.946
_refine_ls_shift/su_max            0.004
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1106
_refine_ls_wR_factor_ref           0.1205
_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 Ternary CH refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C13(H13), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B)
2.c X=CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O2(H2)
;
_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 0.31468(19) 0.2453(2) 0.5738(4) 0.0394(7) Uani 1 1 d . . . . .
 O3 O 0.54656(19) 0.2672(2) 0.7988(5) 0.0448(8) Uani 1 1 d . . . . .
 H3 H 0.546597 0.286203 0.918181 0.067 Uiso 1 1 calc GR . . . .
 O2 O 0.5359(2) 0.3425(2) 0.1698(5) 0.0461(8) Uani 1 1 d . . . . .
 H2 H 0.587130 0.381788 0.162231 0.069 Uiso 1 1 calc GR . . . .
 O5 O 0.3337(2) 0.0066(2) 0.5025(6) 0.0461(8) Uani 1 1 d . . . . .
 O4 O 0.47631(19) 0.1111(2) 0.5629(5) 0.0435(7) Uani 1 1 d . . . . .
 N1 N 0.2453(2) 0.2585(2) 0.4830(6) 0.0383(8) Uani 1 1 d . . . . .
 C12 C 0.4610(3) 0.2307(3) 0.7078(7) 0.0369(9) Uani 1 1 d . . . . .
 H12 H 0.424960 0.240423 0.810832 0.044 Uiso 1 1 calc R . . . .
 C18 C 0.4228(3) 0.0226(3) 0.4981(8) 0.0444(11) Uani 1 1 d . . . . .
 C17 C 0.5269(3) 0.2832(3) 0.3369(7) 0.0402(10) Uani 1 1 d . . . . .
 H17A H 0.583243 0.303192 0.404381 0.048 Uiso 1 1 calc R . . . .
 H17B H 0.507498 0.225640 0.277174 0.048 Uiso 1 1 calc R . . . .
 C11 C 0.4612(3) 0.2772(3) 0.5026(7) 0.0370(9) Uani 1 1 d . . . . .
 H11 H 0.477833 0.337353 0.541645 0.044 Uiso 1 1 calc R . . . .
 C10 C 0.3667(3) 0.2336(3) 0.4148(7) 0.0345(9) Uani 1 1 d . . . . .
 H10 H 0.365723 0.262372 0.281863 0.041 Uiso 1 1 calc R . . . .
 C6 C 0.2761(3) 0.3543(3) 0.5054(7) 0.0411(11) Uani 1 1 d . . . . .
 C13 C 0.4220(3) 0.1328(3) 0.6881(7) 0.0388(10) Uani 1 1 d . . . . .
 H13 H 0.413682 0.106773 0.830249 0.047 Uiso 1 1 calc R . . . .
 C5 C 0.1994(3) 0.3680(3) 0.4438(9) 0.0525(13) Uani 1 1 d . . . . .
 H5A H 0.216414 0.428705 0.468995 0.063 Uiso 1 1 calc R . . . .
 H5B H 0.188028 0.356731 0.292425 0.063 Uiso 1 1 calc R . . . .
 C3 C 0.0907(3) 0.2152(3) 0.5205(9) 0.0500(12) Uani 1 1 d . . . . .
 H3A H 0.080029 0.203971 0.368930 0.060 Uiso 1 1 calc R . . . .
 H3B H 0.036727 0.176653 0.594934 0.060 Uiso 1 1 calc R . . . .
 C15 C 0.3331(3) 0.1369(3) 0.3738(7) 0.0372(9) Uani 1 1 d . . . . .
 C2 C 0.1617(3) 0.1938(3) 0.5898(9) 0.0484(12) Uani 1 1 d . . . . .
 C16 C 0.3048(3) 0.1019(3) 0.1859(8) 0.0466(11) Uani 1 1 d . . . . .
 H16A H 0.285471 0.042789 0.164261 0.056 Uiso 1 1 calc R . . . .
 H16B H 0.304013 0.136014 0.073934 0.056 Uiso 1 1 calc R . . . .
 C14 C 0.3366(3) 0.0861(3) 0.5634(8) 0.0400(10) Uani 1 1 d . . . . .
 H14 H 0.287488 0.072683 0.658983 0.048 Uiso 1 1 calc R . . . .
 C4 C 0.1159(3) 0.3101(4) 0.5654(9) 0.0540(13) Uani 1 1 d . . . . .
 H4A H 0.069642 0.320775 0.518694 0.065 Uiso 1 1 calc R . . . .
 H4B H 0.125061 0.322108 0.716966 0.065 Uiso 1 1 calc R . . . .
 C19 C 0.4475(4) 0.0129(4) 0.2744(9) 0.0588(14) Uani 1 1 d . . . . .
 H19A H 0.409124 -0.045702 0.225210 0.088 Uiso 1 1 calc GR . . . .
 H19B H 0.506816 0.024456 0.272684 0.088 Uiso 1 1 calc GR . . . .
 H19C H 0.442473 0.053626 0.182446 0.088 Uiso 1 1 calc GR . . . .
 C9 C 0.1640(4) 0.1879(4) 0.8310(9) 0.0631(16) Uani 1 1 d . . . . .
 H9A H 0.210958 0.178146 0.871698 0.095 Uiso 1 1 calc GR . . . .
 H9B H 0.109481 0.140189 0.880660 0.095 Uiso 1 1 calc GR . . . .
 H9C H 0.173218 0.241557 0.893187 0.095 Uiso 1 1 calc GR . . . .
 C7 C 0.3099(3) 0.3915(4) 0.7263(9) 0.0585(14) Uani 1 1 d . . . . .
 H7A H 0.262117 0.367622 0.825750 0.088 Uiso 1 1 calc GR . . . .
 H7B H 0.336192 0.454015 0.722565 0.088 Uiso 1 1 calc GR . . . .
 H7C H 0.352723 0.376217 0.770036 0.088 Uiso 1 1 calc GR . . . .
 C8 C 0.3493(3) 0.4030(3) 0.3452(9) 0.0501(12) Uani 1 1 d . . . . .
 H8A H 0.399920 0.400012 0.388452 0.075 Uiso 1 1 calc GR . . . .
 H8B H 0.363663 0.463113 0.338723 0.075 Uiso 1 1 calc GR . . . .
 H8C H 0.330535 0.376667 0.207074 0.075 Uiso 1 1 calc GR . . . .
 C1 C 0.1349(3) 0.1045(3) 0.4932(12) 0.0680(17) Uani 1 1 d . . . . .
 H1A H 0.140136 0.109552 0.340839 0.102 Uiso 1 1 calc GR . . . .
 H1B H 0.075347 0.063718 0.530966 0.102 Uiso 1 1 calc GR . . . .
 H1C H 0.172414 0.084014 0.547142 0.102 Uiso 1 1 calc GR . . . .
 C20 C 0.4274(4) -0.0398(4) 0.6565(9) 0.0583(14) Uani 1 1 d . . . . .
 H20A H 0.410054 -0.030655 0.794891 0.087 Uiso 1 1 calc GR . . . .
 H20B H 0.486252 -0.029268 0.663111 0.087 Uiso 1 1 calc GR . . . .
 H20C H 0.388779 -0.099012 0.612025 0.087 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 N1 1.469(4) . ?
 O1 C10 1.438(5) . ?
 O3 H3 0.8200 . ?
 O3 C12 1.430(5) . ?
 O2 H2 0.8200 . ?
 O2 C17 1.432(5) . ?
 O5 C18 1.452(5) . ?
 O5 C14 1.429(5) . ?
 O4 C18 1.422(5) . ?
 O4 C13 1.430(5) . ?
 N1 C6 1.501(6) . ?
 N1 C2 1.498(6) . ?
 C12 H12 0.9800 . ?
 C12 C11 1.525(6) . ?
 C12 C13 1.511(6) . ?
 C18 C19 1.505(7) . ?
 C18 C20 1.515(7) . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C17 C11 1.520(6) . ?
 C11 H11 0.9800 . ?
 C11 C10 1.548(5) . ?
 C10 H10 0.9800 . ?
 C10 C15 1.523(6) . ?
 C6 C5 1.537(6) . ?
 C6 C7 1.521(7) . ?
 C6 C8 1.519(7) . ?
 C13 H13 0.9800 . ?
 C13 C14 1.523(6) . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C5 C4 1.514(7) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 C2 1.539(6) . ?
 C3 C4 1.527(7) . ?
 C15 C16 1.308(6) . ?
 C15 C14 1.508(6) . ?
 C2 C9 1.518(7) . ?
 C2 C1 1.526(8) . ?
 C16 H16A 0.9300 . ?
 C16 H16B 0.9300 . ?
 C14 H14 0.9800 . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 0.9600 . ?
 C9 H9A 0.9600 . ?
 C9 H9B 0.9600 . ?
 C9 H9C 0.9600 . ?
 C7 H7A 0.9600 . ?
 C7 H7B 0.9600 . ?
 C7 H7C 0.9600 . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C1 H1A 0.9600 . ?
 C1 H1B 0.9600 . ?
 C1 H1C 0.9600 . ?
 C20 H20A 0.9600 . ?
 C20 H20B 0.9600 . ?
 C20 H20C 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
 C10 O1 N1 113.3(3) . . ?
 C12 O3 H3 109.5 . . ?
 C17 O2 H2 109.5 . . ?
 C14 O5 C18 108.1(3) . . ?
 C18 O4 C13 106.6(3) . . ?
 O1 N1 C6 106.3(3) . . ?
 O1 N1 C2 106.7(3) . . ?
 C2 N1 C6 118.6(4) . . ?
 O3 C12 H12 106.8 . . ?
 O3 C12 C11 112.1(3) . . ?
 O3 C12 C13 108.8(3) . . ?
 C11 C12 H12 106.8 . . ?
 C13 C12 H12 106.8 . . ?
 C13 C12 C11 115.0(4) . . ?
 O5 C18 C19 110.1(4) . . ?
 O5 C18 C20 107.0(4) . . ?
 O4 C18 O5 105.5(3) . . ?
 O4 C18 C19 108.7(4) . . ?
 O4 C18 C20 111.3(4) . . ?
 C19 C18 C20 113.9(4) . . ?
 O2 C17 H17A 109.5 . . ?
 O2 C17 H17B 109.5 . . ?
 O2 C17 C11 110.7(4) . . ?
 H17A C17 H17B 108.1 . . ?
 C11 C17 H17A 109.5 . . ?
 C11 C17 H17B 109.5 . . ?
 C12 C11 H11 106.9 . . ?
 C12 C11 C10 108.7(3) . . ?
 C17 C11 C12 114.3(4) . . ?
 C17 C11 H11 106.9 . . ?
 C17 C11 C10 112.7(4) . . ?
 C10 C11 H11 106.9 . . ?
 O1 C10 C11 106.7(3) . . ?
 O1 C10 H10 109.8 . . ?
 O1 C10 C15 111.1(3) . . ?
 C11 C10 H10 109.8 . . ?
 C15 C10 C11 109.6(3) . . ?
 C15 C10 H10 109.8 . . ?
 N1 C6 C5 107.6(4) . . ?
 N1 C6 C7 114.4(4) . . ?
 N1 C6 C8 107.5(4) . . ?
 C7 C6 C5 110.3(4) . . ?
 C8 C6 C5 108.1(4) . . ?
 C8 C6 C7 108.6(4) . . ?
 O4 C13 C12 111.6(3) . . ?
 O4 C13 H13 109.7 . . ?
 O4 C13 C14 100.8(3) . . ?
 C12 C13 H13 109.7 . . ?
 C12 C13 C14 115.0(4) . . ?
 C14 C13 H13 109.7 . . ?
 C6 C5 H5A 108.8 . . ?
 C6 C5 H5B 108.8 . . ?
 H5A C5 H5B 107.7 . . ?
 C4 C5 C6 113.8(4) . . ?
 C4 C5 H5A 108.8 . . ?
 C4 C5 H5B 108.8 . . ?
 H3A C3 H3B 107.8 . . ?
 C2 C3 H3A 109.0 . . ?
 C2 C3 H3B 109.0 . . ?
 C4 C3 H3A 109.0 . . ?
 C4 C3 H3B 109.0 . . ?
 C4 C3 C2 113.0(4) . . ?
 C16 C15 C10 121.6(4) . . ?
 C16 C15 C14 123.3(4) . . ?
 C14 C15 C10 115.1(4) . . ?
 N1 C2 C3 107.4(4) . . ?
 N1 C2 C9 116.6(4) . . ?
 N1 C2 C1 106.7(4) . . ?
 C9 C2 C3 110.6(4) . . ?
 C9 C2 C1 109.2(5) . . ?
 C1 C2 C3 105.8(4) . . ?
 C15 C16 H16A 120.0 . . ?
 C15 C16 H16B 120.0 . . ?
 H16A C16 H16B 120.0 . . ?
 O5 C14 C13 102.0(3) . . ?
 O5 C14 C15 112.3(4) . . ?
 O5 C14 H14 109.4 . . ?
 C13 C14 H14 109.4 . . ?
 C15 C14 C13 114.0(4) . . ?
 C15 C14 H14 109.4 . . ?
 C5 C4 C3 107.3(4) . . ?
 C5 C4 H4A 110.2 . . ?
 C5 C4 H4B 110.2 . . ?
 C3 C4 H4A 110.2 . . ?
 C3 C4 H4B 110.2 . . ?
 H4A C4 H4B 108.5 . . ?
 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 . . ?
 C2 C9 H9A 109.5 . . ?
 C2 C9 H9B 109.5 . . ?
 C2 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C6 C7 H7A 109.5 . . ?
 C6 C7 H7B 109.5 . . ?
 C6 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C6 C8 H8A 109.5 . . ?
 C6 C8 H8B 109.5 . . ?
 C6 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 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 . . ?

_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 0.333 0.667 -0.566 234.9 53.8 ?

_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  1.862
_oxdiff_exptl_absorpt_empirical_full_min  0.600
