data_exp_2148
_audit_creation_date               2021-07-22
_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           'C42 H50 N2 O2'
_chemical_formula_sum              'C42 H50 N2 O2'
_chemical_formula_weight           614.84
_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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     5.8080(7)
_cell_length_b                     9.2231(12)
_cell_length_c                     16.3047(10)
_cell_angle_alpha                  97.258(8)
_cell_angle_beta                   100.154(7)
_cell_angle_gamma                  90.988(10)
_cell_volume                       852.14(16)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      4782
_cell_measurement_temperature      170.00(10)
_cell_measurement_theta_max        73.3590
_cell_measurement_theta_min        4.8090
_shelx_estimated_absorpt_T_max     0.962
_shelx_estimated_absorpt_T_min     0.868
_exptl_absorpt_coefficient_mu      0.559
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.78163
_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 blue'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      blue
_exptl_crystal_density_diffrn      1.198
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               332
_exptl_crystal_size_max            0.26
_exptl_crystal_size_mid            0.09
_exptl_crystal_size_min            0.07
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1276
_diffrn_reflns_av_unetI/netI       0.0780
_diffrn_reflns_Laue_measured_fraction_full  0.981
_diffrn_reflns_Laue_measured_fraction_max  0.981
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -6
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              18349
_diffrn_reflns_point_group_measured_fraction_full  0.981
_diffrn_reflns_point_group_measured_fraction_max  0.981
_diffrn_reflns_theta_full          67.028
_diffrn_reflns_theta_max           67.028
_diffrn_reflns_theta_min           4.837
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        170.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.981
_diffrn_measured_fraction_theta_max  0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -58.00 -26.00   1.00    5.00    --    0.00 -45.00 -70.00   32
  2  ω      2.00  28.00   1.00    5.00    --    0.00  45.00  79.00   26
  3  ω     75.00 112.00   1.00    7.00    --   95.80  45.00  79.00   37
  4  ω      8.00  48.00   1.00    7.00    --   95.80 -45.00 -70.00   40
  5  ω    -81.00 -24.00   1.00    5.00    --    0.00 -77.00  90.00   57
  6  ω     -8.00  30.00   1.00    5.00    --    0.00 -77.00  90.00   38
  7  ω    -22.00   9.00   1.00    5.00    --    0.00  19.00-120.00   31
  8  ω     57.00  84.00   1.00    5.00    --    0.00  45.00  79.00   27
  9  ω    -87.00  23.00   1.00    5.00    --    0.00 -57.00-120.00  110
 10  ω    -86.00 -26.00   1.00    5.00    --    0.00 -38.00 150.00   60
 11  ω     -6.00  32.00   1.00    5.00    --    0.00 -82.00-180.00   38
 12  ω    -18.00  28.00   1.00    5.00    --    0.00  38.00   0.00   46
 13  ω    -78.00 -37.00   1.00    5.00    --    0.00 -82.00-180.00   41
 14  ω    -44.00  24.00   1.00    5.00    --    0.00 -19.00 -60.00   68
 15  ω     -9.00  19.00   1.00    5.00    --    0.00 -38.00 150.00   28
 16  ω    -20.00  56.00   1.00    5.00    --    0.00  57.00-120.00   76
 17  ω     41.00  75.00   1.00    5.00    --    0.00  38.00   0.00   34
 18  ω     27.00  53.00   1.00    5.00    --    0.00  19.00-120.00   26
 19  ω     63.00  89.00   1.00    7.00    --   95.80  82.00 150.00   26
 20  ω     71.00  97.00   1.00    7.00    --   95.80  61.00 -90.00   26
 21  ω     57.00 128.00   1.00    7.00    --   95.80 -82.00   0.00   71
 22  ω     69.00 100.00   1.00    7.00    --   95.80  67.00 -29.20   31
 23  ω     65.00  93.00   1.00    7.00    --   95.80  77.00 120.00   28
 24  ω     13.00  53.00   1.00    7.00    --   95.80 -82.00   0.00   40
 25  ω    123.00 171.00   1.00    7.00    --   95.80  82.00-150.00   48
 26  ω     64.00 184.00   1.00    7.00    --   95.80  79.00 -14.56  120
 27  ω     75.00 167.00   1.00    7.00    --   95.80  45.00-150.00   92
 28  ω     65.00  92.00   1.00    7.00    --   95.80  77.00 150.00   27
 29  ω     77.00 113.00   1.00    7.00    --   95.80  45.00 -30.00   36
 30  ω     64.00  89.00   1.00    7.00    --   95.80  82.00 120.00   25
 31  ω     32.00 128.00   1.00    7.00    --   95.80 -82.00 -90.00   96
 32  ω     75.00 102.00   1.00    7.00    --   95.80  45.00 120.00   27
 33  ω    134.00 166.00   1.00    7.00    --   95.80  45.00 120.00   32
 34  ω     17.00  73.00   1.00    7.00    --   95.80 -82.00  90.00   56
 35  ω    115.00 176.00   1.00    7.00    --   95.80  82.00  30.00   61
 36  ω     64.00  89.00   1.00    7.00    --   95.80  82.00-180.00   25
 37  ω     63.00  90.00   1.00    7.00    --   95.80  82.00  30.00   27
 38  ω     37.00 126.00   1.00    7.00    --   95.80 -82.00  60.00   89
 39  ω     65.00  91.00   1.00    7.00    --   95.80  77.00-120.00   26
 40  ω     75.00 141.00   1.00    7.00    --   95.80  45.00-180.00   66
 41  ω     74.00 181.00   1.00    7.00    --   95.80  52.00 130.25  107
 42  ω     65.00  94.00   1.00    7.00    --   95.80  77.00  60.00   29
 43  ω     71.00  98.00   1.00    7.00    --   95.80  60.00 -83.25   27
 44  ω     63.00  90.00   1.00    7.00    --   95.80  82.00  60.00   27
 45  ω     77.00 108.00   1.00    7.00    --   95.80  45.00  90.00   31
 46  ω     72.00  97.00   1.00    7.00    --   95.80  61.00 -60.00   25
 47  ω    123.00 184.00   1.00    7.00    --   95.80  61.00 -60.00   61
 48  ω     65.00  91.00   1.00    7.00    --   95.80  77.00-150.00   26
 49  ω     65.00  91.00   1.00    7.00    --   95.80  77.00 -90.00   26
 50  ω     65.00  91.00   1.00    7.00    --   95.80  77.00  90.00   26
 51  ω     65.00  90.00   1.00    7.00    --   95.80  77.00  30.00   25
 52  ω    106.00 180.00   1.00    7.00    --   95.80  82.00  90.00   74
 53  ω    125.00 172.00   1.00    7.00    --   95.80  45.00  60.00   47
 54  ω     65.00  91.00   1.00    7.00    --   95.80  77.00 -60.00   26
 55  ω     68.00  94.00   1.00    7.00    --   95.80  70.00-147.85   26
 56  ω     63.00  90.00   1.00    7.00    --   95.80  82.00  90.00   27
 57  ω     63.00  89.00   1.00    7.00    --   95.80  82.00 -30.00   26
 58  ω    145.00 183.00   1.00    7.00    --   95.80  82.00 -30.00   38
 59  ω     65.00  91.00   1.00    7.00    --   95.80  77.00-180.00   26
 60  ω     75.00 178.00   1.00    7.00    --   95.80  45.00 -90.00  103
 61  ω     72.00  97.00   1.00    7.00    --   95.80  61.00-180.00   25
 62  ω    123.00 185.00   1.00    7.00    --   95.80  61.00-180.00   62
 63  ω     70.00 182.00   1.00    7.00    --   95.80  62.00 -74.73  112
 64  ω    160.00 185.00   1.00    7.00    --   95.80  82.00 150.00   25
 65  ω     75.00 110.00   1.00    7.00    --   95.80  45.00  60.00   35
 66  ω     75.00 127.00   1.00    7.00    --   95.80 -82.00  90.00   52
 67  ω     63.00 131.00   1.00    7.00    --   95.80  82.00   0.00   68
 68  ω     71.00  97.00   1.00    7.00    --   95.80  61.00 -30.00   26
 69  ω     81.00 125.00   1.00    7.00    --   95.80 -82.00-180.00   44
 70  ω     51.00  76.00   1.00    7.00    --   95.80 -82.00-120.00   25
 71  ω     86.00 126.00   1.00    7.00    --   95.80 -82.00-120.00   40
 72  ω     64.00  96.00   1.00    7.00    --   95.80  82.00-150.00   32
;
_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        -0.1913914000
_diffrn_orient_matrix_UB_12        -0.0043499000
_diffrn_orient_matrix_UB_13        0.0542402000
_diffrn_orient_matrix_UB_21        -0.0192107000
_diffrn_orient_matrix_UB_22        0.1669941000
_diffrn_orient_matrix_UB_23        0.0035557000
_diffrn_orient_matrix_UB_31        -0.1890461000
_diffrn_orient_matrix_UB_32        -0.0223307000
_diffrn_orient_matrix_UB_33        -0.0801352000
_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                  2415
_reflns_number_total               2966
_reflns_odcompleteness_completeness  99.70
_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           0.417
_refine_diff_density_min           -0.299
_refine_diff_density_rms           0.092
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.093
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       215
_refine_ls_number_reflns           2966
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1254
_refine_ls_R_factor_gt             0.1112
_refine_ls_restrained_S_all        1.093
_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)+(0.1496P)²+1.8726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3078
_refine_ls_wR_factor_ref           0.3191
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C2(H2), C8(H8)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), 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 0.8544(5) 0.5662(3) 0.34598(18) 0.0331(7) Uani 1 1 d . . . . .
 N1 N 0.7714(6) 0.2602(4) 0.3354(2) 0.0333(9) Uani 1 1 d . . . . .
 C5 C 0.5251(7) 0.5805(4) 0.2356(2) 0.0290(9) Uani 1 1 d . . . . .
 C20 C 0.8335(8) 0.7672(5) 0.2194(3) 0.0368(10) Uani 1 1 d . . . . .
 H20A H 0.942683 0.736282 0.264659 0.055 Uiso 1 1 calc GR . . . .
 H20B H 0.863425 0.868994 0.216641 0.055 Uiso 1 1 calc GR . . . .
 H20C H 0.851052 0.710848 0.167390 0.055 Uiso 1 1 calc GR . . . .
 C7 C 1.0182(7) 0.4803(4) 0.3866(2) 0.0291(9) Uani 1 1 d . . . . .
 C16 C -0.1191(8) 0.3755(5) 0.0874(3) 0.0390(11) Uani 1 1 d . . . . .
 H16A H -0.238650 0.321794 0.046022 0.058 Uiso 1 1 calc GR . . . .
 H16B H -0.065096 0.458890 0.065314 0.058 Uiso 1 1 calc GR . . . .
 H16C H -0.182075 0.407732 0.136975 0.058 Uiso 1 1 calc GR . . . .
 C9 C 1.3939(7) 0.4670(4) 0.4754(2) 0.0317(9) Uani 1 1 d . . . . .
 C11 C 1.1470(8) 0.2419(5) 0.4215(3) 0.0326(10) Uani 1 1 d . . . . .
 C10 C 1.3470(8) 0.3112(5) 0.4657(3) 0.0339(10) Uani 1 1 d . . . . .
 H10 H 1.461773 0.254259 0.491419 0.041 Uiso 1 1 calc R . . . .
 C13 C 0.0858(7) 0.2768(4) 0.1098(3) 0.0318(10) Uani 1 1 d . . . . .
 C6 C 0.6650(7) 0.4969(4) 0.2902(2) 0.0298(9) Uani 1 1 d . . . . .
 C4 C 0.3371(7) 0.5047(4) 0.1816(3) 0.0310(9) Uani 1 1 d . . . . .
 H4 H 0.240717 0.557600 0.145398 0.037 Uiso 1 1 calc R . . . .
 C1 C 0.6212(7) 0.3467(4) 0.2885(2) 0.0304(9) Uani 1 1 d . . . . .
 C17 C 0.5842(7) 0.7441(4) 0.2348(2) 0.0308(9) Uani 1 1 d . . . . .
 C2 C 0.4262(7) 0.2782(4) 0.2322(3) 0.0313(9) Uani 1 1 d . . . . .
 H2 H 0.393480 0.179021 0.231702 0.038 Uiso 1 1 calc R . . . .
 C14 C -0.0150(9) 0.1391(5) 0.1377(3) 0.0420(11) Uani 1 1 d . . . . .
 H14A H -0.072772 0.165701 0.188963 0.063 Uiso 1 1 calc GR . . . .
 H14B H 0.105697 0.070010 0.146714 0.063 Uiso 1 1 calc GR . . . .
 H14C H -0.140755 0.095759 0.094774 0.063 Uiso 1 1 calc GR . . . .
 C12 C 0.9674(8) 0.3260(5) 0.3788(3) 0.0320(10) Uani 1 1 d . . . . .
 C18 C 0.4235(8) 0.8062(5) 0.1646(3) 0.0351(10) Uani 1 1 d . . . . .
 H18A H 0.440381 0.753937 0.111338 0.053 Uiso 1 1 calc GR . . . .
 H18B H 0.464475 0.907847 0.165961 0.053 Uiso 1 1 calc GR . . . .
 H18C H 0.264080 0.795909 0.172190 0.053 Uiso 1 1 calc GR . . . .
 C19 C 0.5558(8) 0.8318(5) 0.3197(3) 0.0376(11) Uani 1 1 d . . . . .
 H19A H 0.397353 0.819662 0.327960 0.056 Uiso 1 1 calc GR . . . .
 H19B H 0.591902 0.933589 0.319041 0.056 Uiso 1 1 calc GR . . . .
 H19C H 0.660389 0.796526 0.364566 0.056 Uiso 1 1 calc GR . . . .
 C15 C 0.1902(9) 0.2308(6) 0.0304(3) 0.0456(12) Uani 1 1 d . . . . .
 H15A H 0.070332 0.182914 -0.013213 0.068 Uiso 1 1 calc GR . . . .
 H15B H 0.313839 0.164970 0.043026 0.068 Uiso 1 1 calc GR . . . .
 H15C H 0.251507 0.315966 0.011985 0.068 Uiso 1 1 calc GR . . . .
 C8 C 1.2167(8) 0.5485(5) 0.4323(3) 0.0334(10) Uani 1 1 d . . . . .
 H8 H 1.237255 0.649452 0.435573 0.040 Uiso 1 1 calc R . . . .
 C21 C 1.1083(9) 0.0790(5) 0.4113(3) 0.0436(12) Uani 1 1 d . . . . .
 H21A H 1.238556 0.036851 0.443560 0.065 Uiso 1 1 calc GR . . . .
 H21B H 1.094265 0.040467 0.353073 0.065 Uiso 1 1 calc GR . . . .
 H21C H 0.967312 0.055515 0.430800 0.065 Uiso 1 1 calc GR . . . .
 C3 C 0.2815(7) 0.3559(4) 0.1772(3) 0.0303(9) Uani 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 C7 1.381(5) . ?
 O1 C6 1.387(5) . ?
 N1 C1 1.387(5) . ?
 N1 C12 1.323(6) . ?
 C5 C6 1.410(5) . ?
 C5 C4 1.391(6) . ?
 C5 C17 1.545(6) . ?
 C20 H20A 0.9600 . ?
 C20 H20B 0.9600 . ?
 C20 H20C 0.9600 . ?
 C20 C17 1.528(6) . ?
 C7 C12 1.434(6) . ?
 C7 C8 1.354(6) . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C16 C13 1.532(6) . ?
 C9 C9 1.426(9) 2_866 ?
 C9 C10 1.442(6) . ?
 C9 C8 1.423(6) . ?
 C11 C10 1.356(6) . ?
 C11 C12 1.444(6) . ?
 C11 C21 1.499(6) . ?
 C10 H10 0.9300 . ?
 C13 C14 1.542(6) . ?
 C13 C15 1.538(6) . ?
 C13 C3 1.536(6) . ?
 C6 C1 1.400(6) . ?
 C4 H4 0.9300 . ?
 C4 C3 1.394(6) . ?
 C1 C2 1.409(6) . ?
 C17 C18 1.522(5) . ?
 C17 C19 1.549(6) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.394(6) . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C8 H8 0.9300 . ?
 C21 H21A 0.9600 . ?
 C21 H21B 0.9600 . ?
 C21 H21C 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
 C7 O1 C6 118.1(3) . . ?
 C12 N1 C1 116.1(4) . . ?
 C6 C5 C17 121.5(4) . . ?
 C4 C5 C6 115.6(4) . . ?
 C4 C5 C17 122.9(3) . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C17 C20 H20A 109.5 . . ?
 C17 C20 H20B 109.5 . . ?
 C17 C20 H20C 109.5 . . ?
 O1 C7 C12 118.5(4) . . ?
 C8 C7 O1 117.4(4) . . ?
 C8 C7 C12 124.1(4) . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C13 C16 H16A 109.5 . . ?
 C13 C16 H16B 109.5 . . ?
 C13 C16 H16C 109.5 . . ?
 C9 C9 C10 121.5(5) 2_866 . ?
 C8 C9 C9 123.0(5) . 2_866 ?
 C8 C9 C10 115.6(4) . . ?
 C10 C11 C12 119.4(4) . . ?
 C10 C11 C21 122.6(4) . . ?
 C12 C11 C21 117.9(4) . . ?
 C9 C10 H10 117.8 . . ?
 C11 C10 C9 124.5(4) . . ?
 C11 C10 H10 117.8 . . ?
 C16 C13 C14 107.1(4) . . ?
 C16 C13 C15 108.8(4) . . ?
 C16 C13 C3 112.0(3) . . ?
 C15 C13 C14 108.7(4) . . ?
 C3 C13 C14 112.4(3) . . ?
 C3 C13 C15 107.8(4) . . ?
 O1 C6 C5 118.4(4) . . ?
 O1 C6 C1 119.5(4) . . ?
 C1 C6 C5 122.1(4) . . ?
 C5 C4 H4 117.3 . . ?
 C5 C4 C3 125.3(4) . . ?
 C3 C4 H4 117.3 . . ?
 N1 C1 C6 122.7(4) . . ?
 N1 C1 C2 118.4(4) . . ?
 C6 C1 C2 118.7(4) . . ?
 C5 C17 C19 109.5(3) . . ?
 C20 C17 C5 111.1(3) . . ?
 C20 C17 C19 109.9(4) . . ?
 C18 C17 C5 111.6(3) . . ?
 C18 C17 C20 106.4(3) . . ?
 C18 C17 C19 108.3(3) . . ?
 C1 C2 H2 119.3 . . ?
 C3 C2 C1 121.4(4) . . ?
 C3 C2 H2 119.3 . . ?
 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 . . ?
 N1 C12 C7 124.0(4) . . ?
 N1 C12 C11 120.2(4) . . ?
 C7 C12 C11 115.9(4) . . ?
 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 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 . . ?
 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 . . ?
 C7 C8 C9 120.5(4) . . ?
 C7 C8 H8 119.7 . . ?
 C9 C8 H8 119.7 . . ?
 C11 C21 H21A 109.5 . . ?
 C11 C21 H21B 109.5 . . ?
 C11 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C4 C3 C13 122.2(4) . . ?
 C2 C3 C13 120.8(4) . . ?
 C2 C3 C4 116.7(4) . . ?

_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  3.908
_oxdiff_exptl_absorpt_empirical_full_min  0.353
