# 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_lq-zr-723
_database_code_depnum_ccdc_archive 'CCDC 2304757'
loop_
_audit_author_name
_audit_author_address
'Li Jun-Long'
;Chengdu University
China
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H27 N3 O3'
_chemical_formula_sum            'C38 H27 N3 O3'
_chemical_formula_weight         573.62
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3693(6)
_cell_length_b                   7.9290(4)
_cell_length_c                   16.3345(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.272(6)
_cell_angle_gamma                90
_cell_volume                     1502.80(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5221
_cell_measurement_temperature    296.6(2)
_cell_measurement_theta_max      72.8340
_cell_measurement_theta_min      5.4900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15153
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.956
_diffrn_reflns_theta_min         3.810
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.6(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00  -7.00   1.00    1.68    --  -36.42 -19.00 -60.00  101
  2  ω    -53.00  31.00   1.00    1.68    --  -36.42  57.00 -30.00   84
  3  ω    -66.00  35.00   1.00    1.68    --  -36.42  19.00 -90.00  101
  4  ω      0.00  26.00   1.00    1.68    --   36.42  94.00  52.31   26
  5  ω     23.00  90.00   1.00    1.68    --   36.42-125.00 -90.00   67
  6  ω     18.00 106.00   1.00    1.68    --   36.42  38.00  90.00   88
  7  ω     20.00 104.00   1.00    1.68    --   36.42  57.00  60.00   84
  8  ω     18.00 106.00   1.00    1.68    --   36.42  38.00-180.00   88
  9  ω     10.00 104.00   1.00    1.68    --   36.42  77.00  30.00   94
 10  ω     20.00 104.00   1.00    1.68    --   36.42  57.00  30.00   84
 11  ω     18.00  45.00   1.00    1.68    --   36.42  77.00  90.00   27
 12  ω     22.00  49.00   1.00    1.68    --   36.42  57.00 120.00   27
 13  ω     54.00  85.00   1.00    1.68    --   36.42-125.00   0.00   31
 14  ω     22.00  68.00   1.00    1.68    --   36.42  57.00 -30.00   46
 15  ω     77.00 103.00   1.00    1.68    --   36.42  77.00  90.00   26
 16  ω     82.00 107.00   1.00    6.75    --  108.71  77.00 -60.00   25
 17  ω     89.00 115.00   1.00    6.75    --  108.71  30.00 120.00   26
 18  ω    128.00 157.00   1.00    6.75    --  108.71  77.00   0.00   29
 19  ω     83.00 108.00   1.00    6.75    --  108.71  77.00   0.00   25
 20  ω     97.00 123.00   1.00    6.75    --  108.71  45.00  90.00   26
 21  ω     87.00 121.00   1.00    6.75    --  108.71  30.00 -30.00   34
 22  ω     82.00 108.00   1.00    6.75    --  108.71  77.00  30.00   26
 23  ω     87.00 113.00   1.00    6.75    --  108.71  30.00  30.00   26
 24  ω     92.00 163.00   1.00    6.75    --  108.71  30.00  60.00   71
 25  ω     87.00 112.00   1.00    6.75    --  108.71  30.00  90.00   25
 26  ω     39.00 103.00   1.00    6.75    --  108.71 -94.00 -30.00   64
 27  ω     87.00 113.00   1.00    6.75    --  108.71  30.00   0.00   26
 28  ω     91.00 126.00   1.00    6.75    --  108.71  61.00 -60.00   35
 29  ω     91.00 117.00   1.00    6.75    --  108.71  61.00  30.00   26
 30  ω    135.00 161.00   1.00    6.75    --  108.71  77.00 -90.00   26
 31  ω     83.00 109.00   1.00    6.75    --  108.71 -94.00-120.00   26
 32  ω     91.00 117.00   1.00    6.75    --  108.71  45.00  30.00   26
 33  ω     39.00  65.00   1.00    6.75    --  108.71 -94.00-120.00   26
 34  ω     82.00 108.00   1.00    6.75    --  108.71  77.00 -90.00   26
 35  ω     94.00 120.00   1.00    6.75    --  108.71  45.00   0.00   26
 36  ω    121.00 146.00   1.00    6.75    --  108.71  45.00 -60.00   25
 37  ω    119.00 175.00   1.00    6.75    --  108.71  77.00  60.00   56
 38  ω     93.00 119.00   1.00    6.75    --  108.71  45.00 -60.00   26
 39  ω     83.00 109.00   1.00    6.75    --  108.71  77.00  90.00   26
 40  ω     82.00 107.00   1.00    6.75    --  108.71  77.00  60.00   25
 41  ω    116.00 175.00   1.00    6.75    --  108.71  77.00 -30.00   59
 42  ω     70.00  99.00   1.00    6.75    --  108.71  15.00 120.00   29
 43  ω     91.00 117.00   1.00    6.75    --  108.71  61.00 -30.00   26
 44  ω     92.00 119.00   1.00    6.75    --  108.71  61.00  60.00   27
 45  ω     91.00 117.00   1.00    6.75    --  108.71  61.00   0.00   26
 46  ω    124.00 175.00   1.00    6.75    --  108.71  61.00  30.00   51
 47  ω     82.00 108.00   1.00    6.75    --  108.71  77.00 -30.00   26
 48  ω     82.00 171.00   1.00    6.75    --  108.71  77.00 120.00   89
 49  ω     65.00 135.00   1.00    6.75    --  108.71 -77.00 150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0809298000
_diffrn_orient_matrix_UB_12      -0.0277945000
_diffrn_orient_matrix_UB_13      0.0947502000
_diffrn_orient_matrix_UB_21      -0.1048076000
_diffrn_orient_matrix_UB_22      -0.0043935000
_diffrn_orient_matrix_UB_23      0.0304238000
_diffrn_orient_matrix_UB_31      -0.0092565000
_diffrn_orient_matrix_UB_32      -0.1922269000
_diffrn_orient_matrix_UB_33      -0.0143096000
_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         0.643
_reflns_Friedel_fraction_full    0.765
_reflns_Friedel_fraction_max     0.738
_reflns_number_gt                4742
_reflns_number_total             5237
_reflns_odcompleteness_completeness 99.93
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.222
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1662 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.029
_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)+(0.0923P)²+0.0561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1361
_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
2.a Ternary CH refined with riding coordinates:
 C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C12(H12), C2(H2), C3(H3A), C5(H5), C34(H34), C20(H20), C35(H35),
 C38(H38), C4(H4), C9(H9), C11(H11), C27(H27), C31(H31), C10(H10), C24(H24),
 C28(H28), C30(H30), C36(H36), C21(H21), C37(H37), C22(H22), C29(H29), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O2 O 0.17320(16) 0.4066(3) 0.61635(14) 0.0497(5) Uani 1 1 d . . . . .
O3 O 0.2305(2) 0.3094(3) 0.80673(16) 0.0584(6) Uani 1 1 d . . . . .
N2 N 0.33543(18) 0.2991(3) 0.59837(13) 0.0382(5) Uani 1 1 d . . . . .
N1 N 0.5143(2) 0.1551(4) 0.61261(14) 0.0432(5) Uani 1 1 d . . . . .
N3 N 0.2811(2) 0.5649(4) 0.76821(15) 0.0440(5) Uani 1 1 d . . . . .
H3 H 0.2749 0.6720 0.7735 0.053 Uiso 1 1 calc R . . . .
O1 O 0.5342(2) -0.0010(4) 0.50280(16) 0.0713(8) Uani 1 1 d . . . . .
C15 C 0.4503(2) 0.2611(4) 0.64668(16) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.2856(2) 0.2324(4) 0.51235(16) 0.0404(6) Uani 1 1 d . . . . .
C13 C 0.6220(2) 0.2247(4) 0.75125(18) 0.0445(6) Uani 1 1 d . . . . .
C14 C 0.5112(2) 0.3073(4) 0.72891(16) 0.0402(6) Uani 1 1 d . . . . .
C32 C 0.2240(2) 0.4625(5) 0.80592(17) 0.0459(7) Uani 1 1 d . . . . .
C16 C 0.2760(2) 0.3962(4) 0.64171(16) 0.0390(6) Uani 1 1 d . . . . .
C33 C 0.1520(2) 0.5553(5) 0.84924(17) 0.0503(8) Uani 1 1 d . . . . .
C6 C 0.3527(3) 0.1283(4) 0.48027(18) 0.0444(6) Uani 1 1 d . . . . .
C17 C 0.3521(2) 0.5049(4) 0.71933(17) 0.0405(6) Uani 1 1 d . . . . .
C7 C 0.4734(3) 0.0856(5) 0.52971(18) 0.0482(7) Uani 1 1 d . . . . .
C18 C 0.4583(2) 0.4075(4) 0.78255(17) 0.0420(6) Uani 1 1 d . . . . .
H18 H 0.4280 0.3263 0.8144 0.050 Uiso 1 1 calc R . . . .
C8 C 0.6227(3) 0.1336(4) 0.67778(19) 0.0465(7) Uani 1 1 d . . . . .
C19 C 0.5417(3) 0.5198(5) 0.85038(19) 0.0510(8) Uani 1 1 d . . . . .
C26 C 0.2886(3) 0.7744(4) 0.6281(2) 0.0504(7) Uani 1 1 d . . . . .
C25 C 0.3885(2) 0.6621(4) 0.67754(19) 0.0456(7) Uani 1 1 d . . . . .
H25A H 0.4437 0.7276 0.7233 0.055 Uiso 1 1 calc R . . . .
H25B H 0.4266 0.6241 0.6380 0.055 Uiso 1 1 calc R . . . .
C12 C 0.7200(3) 0.2214(5) 0.8266(2) 0.0557(8) Uani 1 1 d . . . . .
H12 H 0.7219 0.2792 0.8766 0.067 Uiso 1 1 calc R . . . .
C2 C 0.1733(2) 0.2722(5) 0.45848(19) 0.0489(7) Uani 1 1 d . . . . .
H2 H 0.1284 0.3445 0.4782 0.059 Uiso 1 1 calc R . . . .
C3 C 0.1292(3) 0.2032(5) 0.3756(2) 0.0583(9) Uani 1 1 d . . . . .
H3A H 0.0540 0.2285 0.3404 0.070 Uiso 1 1 calc R . . . .
C5 C 0.3058(3) 0.0611(5) 0.3961(2) 0.0579(8) Uani 1 1 d . . . . .
H5 H 0.3504 -0.0092 0.3751 0.069 Uiso 1 1 calc R . . . .
C34 C 0.0563(3) 0.4750(6) 0.8562(2) 0.0592(9) Uani 1 1 d . . . . .
H34 H 0.0373 0.3665 0.8343 0.071 Uiso 1 1 calc R . . . .
C20 C 0.6247(3) 0.6145(5) 0.8318(3) 0.0608(9) Uani 1 1 d . . . . .
H20 H 0.6303 0.6091 0.7765 0.073 Uiso 1 1 calc R . . . .
C35 C -0.0114(3) 0.5580(7) 0.8963(2) 0.0715(12) Uani 1 1 d . . . . .
H35 H -0.0764 0.5047 0.9001 0.086 Uiso 1 1 calc R . . . .
C38 C 0.1799(3) 0.7160(7) 0.8836(2) 0.0703(11) Uani 1 1 d . . . . .
H38 H 0.2442 0.7710 0.8794 0.084 Uiso 1 1 calc R . . . .
C4 C 0.1945(3) 0.0977(5) 0.3440(2) 0.0639(10) Uani 1 1 d . . . . .
H4 H 0.1637 0.0521 0.2882 0.077 Uiso 1 1 calc R . . . .
C9 C 0.7172(3) 0.0410(6) 0.6766(2) 0.0637(10) Uani 1 1 d . . . . .
H9 H 0.7158 -0.0201 0.6277 0.076 Uiso 1 1 calc R . . . .
C11 C 0.8140(3) 0.1298(6) 0.8247(2) 0.0691(11) Uani 1 1 d . . . . .
H11 H 0.8798 0.1263 0.8744 0.083 Uiso 1 1 calc R . . . .
C27 C 0.2542(4) 0.9040(5) 0.6704(3) 0.0678(10) Uani 1 1 d . . . . .
H27 H 0.2988 0.9304 0.7276 0.081 Uiso 1 1 calc R . . . .
C31 C 0.2243(3) 0.7455(6) 0.5419(3) 0.0680(10) Uani 1 1 d . . . . .
H31 H 0.2474 0.6631 0.5109 0.082 Uiso 1 1 calc R . . . .
C10 C 0.8134(3) 0.0437(6) 0.7516(3) 0.0735(12) Uani 1 1 d . . . . .
H10 H 0.8793 -0.0141 0.7526 0.088 Uiso 1 1 calc R . . . .
C24 C 0.5374(4) 0.5278(7) 0.9337(2) 0.0735(12) Uani 1 1 d . . . . .
H24 H 0.4829 0.4648 0.9478 0.088 Uiso 1 1 calc R . . . .
C28 C 0.1541(5) 0.9952(6) 0.6288(5) 0.0970(19) Uani 1 1 d . . . . .
H28 H 0.1301 1.0780 0.6591 0.116 Uiso 1 1 calc R . . . .
C30 C 0.1243(4) 0.8395(8) 0.5004(4) 0.098(2) Uani 1 1 d . . . . .
H30 H 0.0798 0.8172 0.4426 0.118 Uiso 1 1 calc R . . . .
C36 C 0.0160(3) 0.7154(8) 0.9299(2) 0.0781(14) Uani 1 1 d . . . . .
H36 H -0.0300 0.7691 0.9565 0.094 Uiso 1 1 calc R . . . .
C21 C 0.6994(3) 0.7173(7) 0.8950(3) 0.0866(15) Uani 1 1 d . . . . .
H21 H 0.7535 0.7822 0.8814 0.104 Uiso 1 1 calc R . . . .
C37 C 0.1117(4) 0.7950(8) 0.9244(3) 0.0821(14) Uani 1 1 d . . . . .
H37 H 0.1311 0.9022 0.9480 0.099 Uiso 1 1 calc R . . . .
C22 C 0.6940(5) 0.7238(9) 0.9767(4) 0.108(2) Uani 1 1 d . . . . .
H22 H 0.7447 0.7923 1.0190 0.130 Uiso 1 1 calc R . . . .
C29 C 0.0925(4) 0.9632(8) 0.5448(6) 0.108(2) Uani 1 1 d . . . . .
H29 H 0.0269 1.0268 0.5167 0.130 Uiso 1 1 calc R . . . .
C23 C 0.6143(5) 0.6298(9) 0.9966(3) 0.102(2) Uani 1 1 d . . . . .
H23 H 0.6112 0.6338 1.0527 0.122 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
O2 C16 1.196(3) . ?
O3 C32 1.216(4) . ?
N2 C15 1.398(3) . ?
N2 C1 1.426(3) . ?
N2 C16 1.412(4) . ?
N1 C15 1.396(4) . ?
N1 C7 1.385(4) . ?
N1 C8 1.404(4) . ?
N3 H3 0.8600 . ?
N3 C32 1.356(4) . ?
N3 C17 1.457(3) . ?
O1 C7 1.208(4) . ?
C15 C14 1.344(4) . ?
C1 C6 1.394(4) . ?
C1 C2 1.399(4) . ?
C13 C14 1.447(4) . ?
C13 C8 1.404(4) . ?
C13 C12 1.397(4) . ?
C14 C18 1.491(4) . ?
C32 C33 1.508(4) . ?
C16 C17 1.552(4) . ?
C33 C34 1.382(5) . ?
C33 C38 1.387(6) . ?
C6 C7 1.471(4) . ?
C6 C5 1.399(4) . ?
C17 C18 1.564(4) . ?
C17 C25 1.560(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.514(4) . ?
C8 C9 1.385(5) . ?
C19 C20 1.388(5) . ?
C19 C24 1.382(5) . ?
C26 C25 1.510(4) . ?
C26 C27 1.385(5) . ?
C26 C31 1.376(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C11 1.380(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.381(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.358(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.392(5) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.373(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.402(7) . ?
C10 H10 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.392(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.343(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.357(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.361(8) . ?
C37 H37 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.362(9) . ?
C29 H29 0.9300 . ?
C23 H23 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
C15 N2 C1 118.9(2) . . ?
C15 N2 C16 116.0(2) . . ?
C16 N2 C1 125.0(2) . . ?
C15 N1 C8 107.2(2) . . ?
C7 N1 C15 124.3(2) . . ?
C7 N1 C8 128.4(3) . . ?
C32 N3 H3 117.9 . . ?
C32 N3 C17 124.2(3) . . ?
C17 N3 H3 117.9 . . ?
N1 C15 N2 120.7(2) . . ?
C14 C15 N2 127.9(2) . . ?
C14 C15 N1 111.3(2) . . ?
C6 C1 N2 118.7(2) . . ?
C6 C1 C2 119.2(3) . . ?
C2 C1 N2 122.1(3) . . ?
C8 C13 C14 107.7(2) . . ?
C12 C13 C14 133.5(3) . . ?
C12 C13 C8 118.9(3) . . ?
C15 C14 C13 106.4(2) . . ?
C15 C14 C18 121.6(2) . . ?
C13 C14 C18 131.5(2) . . ?
O3 C32 N3 124.0(3) . . ?
O3 C32 C33 122.0(3) . . ?
N3 C32 C33 114.0(3) . . ?
O2 C16 N2 122.6(3) . . ?
O2 C16 C17 121.0(3) . . ?
N2 C16 C17 116.0(2) . . ?
C34 C33 C32 118.4(3) . . ?
C34 C33 C38 119.4(3) . . ?
C38 C33 C32 122.2(3) . . ?
C1 C6 C7 123.6(2) . . ?
C1 C6 C5 119.8(3) . . ?
C5 C6 C7 116.6(3) . . ?
N3 C17 C16 108.6(2) . . ?
N3 C17 C18 109.1(2) . . ?
N3 C17 C25 107.4(2) . . ?
C16 C17 C18 113.4(2) . . ?
C16 C17 C25 105.8(2) . . ?
C25 C17 C18 112.3(2) . . ?
N1 C7 C6 113.7(3) . . ?
O1 C7 N1 121.3(3) . . ?
O1 C7 C6 125.0(3) . . ?
C14 C18 C17 108.3(2) . . ?
C14 C18 H18 106.7 . . ?
C14 C18 C19 114.6(2) . . ?
C17 C18 H18 106.7 . . ?
C19 C18 C17 113.3(3) . . ?
C19 C18 H18 106.7 . . ?
C13 C8 N1 107.3(3) . . ?
C9 C8 N1 130.0(3) . . ?
C9 C8 C13 122.7(3) . . ?
C20 C19 C18 121.7(3) . . ?
C24 C19 C18 119.9(4) . . ?
C24 C19 C20 118.3(3) . . ?
C27 C26 C25 120.5(3) . . ?
C31 C26 C25 121.7(3) . . ?
C31 C26 C27 117.7(4) . . ?
C17 C25 H25A 108.9 . . ?
C17 C25 H25B 108.9 . . ?
C26 C25 C17 113.5(2) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 H12 120.9 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3A 119.3 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.4 . . ?
C33 C38 H38 120.0 . . ?
C33 C38 C37 120.0(4) . . ?
C37 C38 H38 120.0 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C8 C9 H9 121.6 . . ?
C10 C9 C8 116.8(3) . . ?
C10 C9 H9 121.6 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C31 H31 119.8 . . ?
C26 C31 C30 120.5(5) . . ?
C30 C31 H31 119.8 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C19 C24 H24 119.8 . . ?
C19 C24 C23 120.3(5) . . ?
C23 C24 H24 119.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 H30 120.1 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H37 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(4) . . ?
C23 C22 H22 120.0 . . ?
C28 C29 C30 121.1(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.8 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.684
