# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2891
_audit_block_doi                 10.5517/ccdc.csd.cc2hmb5n
_database_code_depnum_ccdc_archive 'CCDC 2312481'
loop_
_audit_author_name
_audit_author_address
'Zuliang  Chen'
;Yichun University
China
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N2 O'
_chemical_formula_sum            'C36 H30 N2 O'
_chemical_formula_weight         506.62
_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                   9.0251(3)
_cell_length_b                   11.7442(4)
_cell_length_c                   15.5807(4)
_cell_angle_alpha                68.062(3)
_cell_angle_beta                 73.701(3)
_cell_angle_gamma                68.609(3)
_cell_volume                     1406.26(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14694
_cell_measurement_temperature    297.26(10)
_cell_measurement_theta_max      74.2100
_cell_measurement_theta_min      4.2360
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91092
_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    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32125
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.101
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.26(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  48.00   1.00    1.00    --    0.00  37.00  60.00   46
  2  ω     -5.00  32.00   1.00    1.00    --    0.00 -82.00-120.00   37
  3  ω     57.00  89.00   1.00    1.00    --    0.00  37.00   0.00   32
  4  ω    -17.00  22.00   1.00    1.00    --    0.00  37.00  90.00   39
  5  ω    -44.00  18.00   1.00    1.00    --    0.00 -37.00 -30.00   62
  6  ω    -88.00 -39.00   1.00    1.00    --    0.00 -37.00 150.00   49
  7  ω     47.00  84.00   1.00    1.00    --    0.00  37.00-150.00   37
  8  ω    -23.00  24.00   1.00    1.00    --    0.00  57.00  30.00   47
  9  ω    -19.00  24.00   1.00    1.00    --    0.00  37.00-150.00   43
 10  ω     49.00  88.00   1.00    1.00    --    0.00  82.00-150.00   39
 11  ω    -88.00 -36.00   1.00    1.00    --    0.00 -82.00-120.00   52
 12  ω    -84.00 -56.00   1.00    1.00    --    0.00 -37.00 -30.00   28
 13  ω    -29.00  19.00   1.00    1.00    --    0.00 -37.00 150.00   48
 14  ω    -18.00  11.00   1.00    1.00    --    0.00  37.00   0.00   29
 15  ω     35.00  88.00   1.00    1.00    --    0.00  37.00  90.00   53
 16  ω    -21.00  36.00   1.00    1.00    --    0.00  82.00-150.00   57
 17  ω    150.00 180.00   1.00    1.00    --   95.80  69.00-177.23   30
 18  ω     69.00  95.00   1.00    1.00    --   95.80  69.00-177.23   26
 19  ω    125.00 151.00   1.00    1.00    --   95.80  79.00 105.19   26
 20  ω    157.00 183.00   1.00    1.00    --   95.80  81.00 131.21   26
 21  ω     15.00  50.00   1.00    1.00    --   95.80 -82.00   0.00   35
 22  ω     63.00  88.00   1.00    1.00    --   95.80  81.00 131.21   25
 23  ω     65.00  91.00   1.00    1.00    --   95.80  79.00 105.19   26
 24  ω     55.00 110.00   1.00    1.00    --   95.80 -82.00   0.00   55
 25  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 150.00   25
 26  ω     75.00 104.00   1.00    1.00    --   95.80  45.00 -60.00   29
 27  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  30.00   26
 28  ω    160.00 185.00   1.00    1.00    --   95.80  82.00  30.00   25
 29  ω     65.00 145.00   1.00    1.00    --   95.80  82.00-120.00   80
 30  ω     65.00  91.00   1.00    1.00    --   95.80  82.00   0.00   26
 31  ω     72.00 185.00   1.00    1.00    --   95.80  61.00 143.09  113
 32  ω    117.00 143.00   1.00    1.00    --   95.80  77.00 -90.00   26
 33  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -90.00   25
 34  ω     70.00 117.00   1.00    1.00    --   95.80  65.00  93.68   47
 35  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-180.00   25
 36  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 -60.00   26
 37  ω    141.00 173.00   1.00    1.00    --   95.80  75.00  -7.29   32
 38  ω    100.00 129.00   1.00    1.00    --   95.80  63.00-138.15   29
 39  ω    152.00 184.00   1.00    1.00    --   95.80  77.00  90.00   32
 40  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  60.00   25
 41  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 42  ω    120.00 146.00   1.00    1.00    --   95.80  82.00-180.00   26
 43  ω      7.00 128.00   1.00    1.00    --   95.80 -82.00 -60.00  121
 44  ω     52.00 126.00   1.00    1.00    --   95.80 -82.00-180.00   74
 45  ω     65.00  97.00   1.00    1.00    --   95.80  77.00-120.00   32
 46  ω     65.00 102.00   1.00    1.00    --   95.80  77.00   0.00   37
 47  ω      7.00 107.00   1.00    1.00    --   95.80 -61.00  90.00  100
 48  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  30.00   26
 49  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -30.00   25
 50  ω     66.00  94.00   1.00    1.00    --   95.80  75.00  -7.29   28
 51  ω     71.00 146.00   1.00    1.00    --   95.80  61.00-180.00   75
 52  ω     71.00 160.00   1.00    1.00    --   95.80  61.00-150.00   89
 53  ω     85.00 110.00   1.00    1.00    --   95.80 -82.00-120.00   25
 54  ω    117.00 147.00   1.00    1.00    --   95.80  45.00 -60.00   30
 55  ω    150.00 176.00   1.00    1.00    --   95.80  45.00 -60.00   26
 56  ω     63.00  91.00   1.00    1.00    --   95.80  82.00 -60.00   28
 57  ω     71.00 151.00   1.00    1.00    --   95.80  61.00 120.00   80
 58  ω      8.00  73.00   1.00    1.00    --   95.80 -82.00-120.00   65
 59  ω     76.00 185.00   1.00    1.00    --   95.80  45.00 -30.00  109
 60  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -30.00   25
 61  ω     69.00  95.00   1.00    1.00    --   95.80  70.00  59.38   26
 62  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-143.77   25
 63  ω     70.00  95.00   1.00    1.00    --   95.80  63.00-138.15   25
 64  ω     75.00 185.00   1.00    1.00    --   95.80  45.00   0.00  110
 65  ω     75.00 119.00   1.00    1.00    --   95.80  45.00  60.00   44
 66  ω    123.00 156.00   1.00    1.00    --   95.80  45.00  60.00   33
 67  ω     71.00  97.00   1.00    1.00    --   95.80  62.00 -46.89   26
 68  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-150.00   25
 69  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 120.00   26
 70  ω      8.00 122.00   1.00    1.00    --   95.80 -82.00  90.00  114
 71  ω     73.00 170.00   1.00    1.00    --   95.80  52.00  87.76   97
;
_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      -0.1236226000
_diffrn_orient_matrix_UB_12      0.0833162000
_diffrn_orient_matrix_UB_13      0.0598530000
_diffrn_orient_matrix_UB_21      0.0304137000
_diffrn_orient_matrix_UB_22      -0.1145201000
_diffrn_orient_matrix_UB_23      0.0895132000
_diffrn_orient_matrix_UB_31      0.1355249000
_diffrn_orient_matrix_UB_32      0.0424853000
_diffrn_orient_matrix_UB_33      0.0097097000
_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                4358
_reflns_number_total             5005
_reflns_odcompleteness_completeness 99.68
_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         0.149
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.024
_refine_ls_extinction_coef       0.0097(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.070
_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)+(0.0482P)²+0.1627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0994
_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
2.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_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 0.38785(9) 0.36966(7) 0.19939(5) 0.0455(2) Uani 1 1 d . . . . .
N1 N 0.27912(11) 0.48151(9) 0.22319(6) 0.0427(2) Uani 1 1 d . . . . .
N2 N 0.26728(11) 0.35641(9) 0.53712(6) 0.0452(2) Uani 1 1 d . . . . .
C1 C 0.24123(14) 0.59106(11) 0.47066(8) 0.0438(3) Uani 1 1 d . . . . .
C2 C 0.35369(15) 0.65920(12) 0.43084(9) 0.0523(3) Uani 1 1 d . . . . .
H2 H 0.452717 0.623246 0.398267 0.063 Uiso 1 1 calc R . . . .
C3 C 0.32103(17) 0.77933(13) 0.43876(10) 0.0609(3) Uani 1 1 d . . . . .
H3 H 0.397478 0.823993 0.411223 0.073 Uiso 1 1 calc R . . . .
C4 C 0.17503(18) 0.83349(13) 0.48750(11) 0.0659(4) Uani 1 1 d . . . . .
H4 H 0.153497 0.913872 0.493936 0.079 Uiso 1 1 calc R . . . .
C5 C 0.06173(17) 0.76766(14) 0.52646(10) 0.0640(4) Uani 1 1 d . . . . .
H5 H -0.037368 0.804510 0.558501 0.077 Uiso 1 1 calc R . . . .
C6 C 0.09332(15) 0.64762(13) 0.51856(9) 0.0543(3) Uani 1 1 d . . . . .
H6 H 0.015587 0.604136 0.545319 0.065 Uiso 1 1 calc R . . . .
C7 C 0.23466(15) 0.34348(13) 0.63212(8) 0.0545(3) Uani 1 1 d . . . . .
H7 H 0.209346 0.414796 0.652047 0.065 Uiso 1 1 calc R . . . .
C8 C 0.23979(17) 0.22748(14) 0.69530(9) 0.0639(4) Uani 1 1 d . . . . .
H8 H 0.219079 0.218965 0.758985 0.077 Uiso 1 1 calc R . . . .
C9 C 0.27614(18) 0.11822(14) 0.66649(9) 0.0659(4) Uani 1 1 d . . . . .
H9 H 0.276548 0.038929 0.711031 0.079 Uiso 1 1 calc R . . . .
C10 C 0.31056(16) 0.12926(13) 0.57347(9) 0.0568(3) Uani 1 1 d . . . . .
H10 H 0.334129 0.057422 0.554473 0.068 Uiso 1 1 calc R . . . .
C11 C 0.31061(14) 0.24950(11) 0.50559(8) 0.0464(3) Uani 1 1 d . . . . .
C12 C 0.34950(14) 0.29032(11) 0.40854(8) 0.0444(3) Uani 1 1 d . . . . .
C13 C 0.33003(13) 0.42349(11) 0.38104(8) 0.0425(3) Uani 1 1 d . . . . .
C14 C 0.27845(13) 0.46329(11) 0.46087(8) 0.0434(3) Uani 1 1 d . . . . .
C15 C 0.40484(16) 0.20333(11) 0.34840(8) 0.0496(3) Uani 1 1 d . . . . .
H15A H 0.376447 0.124669 0.384917 0.060 Uiso 1 1 calc R . . . .
H15B H 0.521584 0.180988 0.332358 0.060 Uiso 1 1 calc R . . . .
C16 C 0.33458(15) 0.25958(11) 0.25803(8) 0.0456(3) Uani 1 1 d . . . . .
H16 H 0.216439 0.285094 0.272884 0.055 Uiso 1 1 calc R . . . .
C17 C 0.35303(14) 0.51242(11) 0.28260(7) 0.0426(3) Uani 1 1 d . . . . .
H17 H 0.290154 0.599329 0.285137 0.051 Uiso 1 1 calc R . . . .
C18 C 0.52663(15) 0.51533(12) 0.24049(8) 0.0472(3) Uani 1 1 d . . . . .
C19 C 0.55639(18) 0.61303(13) 0.15962(10) 0.0620(4) Uani 1 1 d . . . . .
H19 H 0.470090 0.676428 0.132610 0.074 Uiso 1 1 calc R . . . .
C20 C 0.7115(2) 0.61757(17) 0.11876(12) 0.0766(5) Uani 1 1 d . . . . .
H20 H 0.729236 0.683186 0.064282 0.092 Uiso 1 1 calc R . . . .
C21 C 0.8400(2) 0.52539(19) 0.15835(12) 0.0777(5) Uani 1 1 d . . . . .
H21 H 0.944843 0.528414 0.130994 0.093 Uiso 1 1 calc R . . . .
C22 C 0.81264(18) 0.42859(18) 0.23871(11) 0.0742(4) Uani 1 1 d . . . . .
H22 H 0.899468 0.366069 0.265730 0.089 Uiso 1 1 calc R . . . .
C23 C 0.65651(16) 0.42332(15) 0.27991(9) 0.0597(3) Uani 1 1 d . . . . .
H23 H 0.639406 0.357441 0.334338 0.072 Uiso 1 1 calc R . . . .
C24 C 0.22875(13) 0.57851(11) 0.14007(7) 0.0427(3) Uani 1 1 d . . . . .
C25 C 0.26762(16) 0.55475(12) 0.05461(8) 0.0525(3) Uani 1 1 d . . . . .
H25 H 0.338750 0.476612 0.048455 0.063 Uiso 1 1 calc R . . . .
C26 C 0.2008(2) 0.64703(14) -0.02154(9) 0.0648(4) Uani 1 1 d . . . . .
H26 H 0.228813 0.629550 -0.078457 0.078 Uiso 1 1 calc R . . . .
C27 C 0.0942(2) 0.76401(14) -0.01607(10) 0.0669(4) Uani 1 1 d . . . . .
C28 C 0.05791(18) 0.78694(13) 0.06955(10) 0.0650(4) Uani 1 1 d . . . . .
H28 H -0.012611 0.865448 0.075304 0.078 Uiso 1 1 calc R . . . .
C29 C 0.12324(16) 0.69687(12) 0.14637(9) 0.0552(3) Uani 1 1 d . . . . .
H29 H 0.096640 0.715313 0.202856 0.066 Uiso 1 1 calc R . . . .
C30 C 0.0186(3) 0.86215(18) -0.09949(13) 0.1087(7) Uani 1 1 d . . . . .
H30A H 0.088123 0.914551 -0.137020 0.163 Uiso 1 1 calc GR . . . .
H30B H -0.084091 0.915291 -0.077847 0.163 Uiso 1 1 calc GR . . . .
H30C H 0.003676 0.818903 -0.136530 0.163 Uiso 1 1 calc GR . . . .
C31 C 0.39210(16) 0.16321(11) 0.20458(8) 0.0505(3) Uani 1 1 d . . . . .
C32 C 0.3233(2) 0.06465(14) 0.23347(11) 0.0697(4) Uani 1 1 d . . . . .
H32 H 0.236584 0.062051 0.282702 0.084 Uiso 1 1 calc R . . . .
C33 C 0.3818(3) -0.03008(15) 0.19012(13) 0.0871(5) Uani 1 1 d . . . . .
H33 H 0.334964 -0.096368 0.210663 0.105 Uiso 1 1 calc R . . . .
C34 C 0.5083(3) -0.02685(15) 0.11706(12) 0.0899(6) Uani 1 1 d . . . . .
H34 H 0.547943 -0.090907 0.088068 0.108 Uiso 1 1 calc R . . . .
C35 C 0.5759(2) 0.07059(16) 0.08708(11) 0.0854(5) Uani 1 1 d . . . . .
H35 H 0.661083 0.073487 0.036946 0.102 Uiso 1 1 calc R . . . .
C36 C 0.5189(2) 0.16552(14) 0.13053(10) 0.0672(4) Uani 1 1 d . . . . .
H36 H 0.566494 0.231385 0.109582 0.081 Uiso 1 1 calc R . . . .


_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 1.4302(11) . ?
O1 C16 1.4358(13) . ?
N1 C17 1.4859(14) . ?
N1 C24 1.4255(14) . ?
N2 C7 1.3859(15) . ?
N2 C11 1.4020(15) . ?
N2 C14 1.3813(15) . ?
C1 C2 1.3869(17) . ?
C1 C6 1.3945(16) . ?
C1 C14 1.4705(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.3780(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3785(18) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.3433(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.413(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.3602(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.4132(17) . ?
C11 C12 1.3865(16) . ?
C12 C13 1.4148(16) . ?
C12 C15 1.5005(15) . ?
C13 C14 1.3904(15) . ?
C13 C17 1.5062(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5237(16) . ?
C16 H16 0.9800 . ?
C16 C31 1.5089(16) . ?
C17 H17 0.9800 . ?
C17 C18 1.5270(16) . ?
C18 C19 1.3896(18) . ?
C18 C23 1.3796(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.3850(16) . ?
C24 C29 1.3901(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.3819(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(2) . ?
C27 C28 1.385(2) . ?
C27 C30 1.513(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.3763(18) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.3806(19) . ?
C31 C36 1.3780(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.360(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.3842(19) . ?
C36 H36 0.9300 . ?

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
N1 O1 C16 109.56(8) . . ?
O1 N1 C17 108.50(8) . . ?
C24 N1 O1 109.14(8) . . ?
C24 N1 C17 118.59(9) . . ?
C7 N2 C11 121.05(10) . . ?
C14 N2 C7 129.49(11) . . ?
C14 N2 C11 109.22(9) . . ?
C2 C1 C6 118.27(11) . . ?
C2 C1 C14 120.09(10) . . ?
C6 C1 C14 121.64(11) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.05(12) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.11(13) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.47(13) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.75(13) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.34(13) . . ?
C5 C6 H6 119.8 . . ?
N2 C7 H7 120.1 . . ?
C8 C7 N2 119.71(12) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.02(12) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.86(13) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.23(13) . . ?
C11 C10 H10 119.9 . . ?
N2 C11 C10 118.03(10) . . ?
C12 C11 N2 107.76(10) . . ?
C12 C11 C10 134.18(12) . . ?
C11 C12 C13 107.13(10) . . ?
C11 C12 C15 124.02(11) . . ?
C13 C12 C15 128.84(10) . . ?
C12 C13 C17 127.35(10) . . ?
C14 C13 C12 108.71(10) . . ?
C14 C13 C17 123.89(10) . . ?
N2 C14 C1 122.51(9) . . ?
N2 C14 C13 107.19(10) . . ?
C13 C14 C1 130.29(10) . . ?
C12 C15 H15A 108.6 . . ?
C12 C15 H15B 108.6 . . ?
C12 C15 C16 114.82(10) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
O1 C16 C15 109.20(9) . . ?
O1 C16 H16 109.6 . . ?
O1 C16 C31 107.95(9) . . ?
C15 C16 H16 109.6 . . ?
C31 C16 C15 110.77(9) . . ?
C31 C16 H16 109.6 . . ?
N1 C17 C13 108.24(9) . . ?
N1 C17 H17 106.8 . . ?
N1 C17 C18 112.63(8) . . ?
C13 C17 H17 106.8 . . ?
C13 C17 C18 115.17(9) . . ?
C18 C17 H17 106.8 . . ?
C19 C18 C17 119.50(11) . . ?
C23 C18 C17 122.14(11) . . ?
C23 C18 C19 118.36(12) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.13(15) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.09(16) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.52(14) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.58(15) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 120.31(14) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 N1 122.13(10) . . ?
C25 C24 C29 118.35(11) . . ?
C29 C24 N1 119.17(10) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.07(12) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.29(13) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 116.97(13) . . ?
C26 C27 C30 121.45(15) . . ?
C28 C27 C30 121.58(15) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.89(13) . . ?
C29 C28 H28 119.1 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.42(12) . . ?
C28 C29 H29 119.8 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C16 119.65(12) . . ?
C36 C31 C16 121.97(12) . . ?
C36 C31 C32 118.27(13) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.76(16) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.26(16) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.60(15) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.57(17) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.54(15) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?

_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 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.773
