# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_luoqiao_10_auto
_database_code_depnum_ccdc_archive 'CCDC 2281077'
loop_
_audit_author_name
_audit_author_address
PPIAnN
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H32 N2'
_chemical_formula_sum            'C51 H32 N2'
_chemical_formula_weight         672.78
_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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.0359(9)
_cell_length_b                   9.0846(4)
_cell_length_c                   32.8163(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.886(4)
_cell_angle_gamma                90
_cell_volume                     7622.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8412
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.1070
_cell_measurement_theta_min      2.7090
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27342
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.251
_diffrn_reflns_theta_min         4.805
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 107.00   0.50    0.10    --   44.44 135.00  58.00   74
  2  ω     84.00 114.00   0.50    0.10    --   44.44 134.00-121.00   60
  3  ω     74.00 154.00   0.50    0.30    --  107.41 134.00-121.00  160
  4  ω     87.00 118.00   0.50    0.30    --  107.41-134.00 171.00   62
  5  ω     58.00  84.00   0.50    0.10    --   44.44-134.00 171.00   52
  6  ω     79.00 119.00   0.50    0.30    --  107.41-135.00  -7.00   80
  7  ω     34.00  98.00   0.50    0.30    --  107.41 -94.00   0.00  128
  8  ω     51.00  77.00   0.50    0.30    --  107.41 -94.00-180.00   52
  9  ω    -29.00  22.00   0.50    0.10    --   44.44 -19.00 -90.00  102
 10  ω   -175.00 -90.00   0.50    0.30    -- -100.00 -30.00   0.00  170
 11  ω   -117.00 -17.00   0.50    0.10    --  -44.44 -77.00-180.00  200
 12  ω   -111.00 -73.00   0.50    0.30    -- -100.00 -77.00  90.00   76
 13  ω   -114.00 -88.00   0.50    0.30    -- -100.00-134.00 171.00   52
 14  ω   -157.00-118.00   0.50    0.30    -- -100.00 -77.00  90.00   78
 15  ω    -54.00 -25.00   0.50    0.30    -- -100.00  45.00-120.00   58
 16  ω    -58.00 -33.00   0.50    0.30    -- -100.00  61.00-150.00   50
 17  ω    -53.00 -27.00   0.50    0.30    -- -100.00  45.00-150.00   52
 18  ω    -54.00 -29.00   0.50    0.30    -- -100.00  45.00 -60.00   50
 19  ω    -51.00 -26.00   0.50    0.30    -- -100.00  45.00 120.00   50
 20  ω   -112.00 -26.00   0.50    0.30    -- -100.00 125.00  30.00  172
 21  ω    -99.00 -44.00   0.50    0.10    --  -44.44 134.00-121.00  110
 22  ω    -97.00 -72.00   0.50    0.30    -- -100.00 134.00-121.00   50
 23  ω   -112.00 -42.00   0.50    0.30    -- -100.00 125.00-150.00  140
 24  ω   -108.00 -27.00   0.50    0.30    -- -100.00 125.00-120.00  162
 25  ω    -97.00 -72.00   0.50    0.30    -- -100.00 135.00  58.00   50
;
_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      -0.0102333000
_diffrn_orient_matrix_UB_12      -0.1532849000
_diffrn_orient_matrix_UB_13      -0.0200666000
_diffrn_orient_matrix_UB_21      0.0218321000
_diffrn_orient_matrix_UB_22      -0.0726287000
_diffrn_orient_matrix_UB_23      0.0420850000
_diffrn_orient_matrix_UB_31      -0.0551882000
_diffrn_orient_matrix_UB_32      -0.0005985000
_diffrn_orient_matrix_UB_33      0.0105739000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4816
_reflns_number_total             7434
_reflns_odcompleteness_completeness 99.54
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+1.5469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C29(H29), C30(H30), C4(H4), C34(H34), C51(H51), C47(H47), C50(H50),
 C37(H37), C10(H10), C35(H35), C49(H49), C6(H6), C13(H13), C27(H27), C43(H43),
 C40(H40), C48(H48), C26(H26), C36(H36), C11(H11), C16(H16), C42(H42), C5(H5),
 C12(H12), C41(H41), C23(H23), C20(H20), C18(H18), C21(H21), C17(H17), C22(H22)
;
_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
N1 N 0.36834(6) 0.7822(2) 0.64980(5) 0.0399(4) Uani 1 1 d . . . . .
N2 N 0.31562(7) 0.9043(2) 0.59878(5) 0.0433(4) Uani 1 1 d . . . . .
C45 C 0.31834(8) 0.9782(3) 0.63571(6) 0.0409(5) Uani 1 1 d . . . . .
C1 C 0.40648(8) 0.2125(2) 0.41435(6) 0.0380(5) Uani 1 1 d . . . . .
C2 C 0.42238(7) 0.3605(2) 0.41716(6) 0.0363(5) Uani 1 1 d . . . . .
C3 C 0.45194(8) 0.4234(2) 0.38873(6) 0.0386(5) Uani 1 1 d . . . . .
H3 H 0.460932 0.363624 0.367379 0.046 Uiso 1 1 calc R U . . .
C31 C 0.34607(8) 0.7887(3) 0.60792(6) 0.0406(5) Uani 1 1 d . . . . .
C8 C 0.38101(7) 0.3950(3) 0.47798(6) 0.0370(5) Uani 1 1 d . . . . .
C9 C 0.36403(8) 0.2481(3) 0.47449(6) 0.0401(5) Uani 1 1 d . . . . .
C44 C 0.29277(8) 1.1140(3) 0.64206(7) 0.0434(5) Uani 1 1 d . . . . .
C29 C 0.31486(8) 0.6490(3) 0.54395(6) 0.0418(5) Uani 1 1 d . . . . .
H29 H 0.281531 0.692783 0.543074 0.050 Uiso 1 1 calc R U . . .
C46 C 0.40321(8) 0.6716(3) 0.67050(6) 0.0385(5) Uani 1 1 d . . . . .
C7 C 0.41002(7) 0.4537(2) 0.44939(6) 0.0364(5) Uani 1 1 d . . . . .
C30 C 0.32260(8) 0.5545(3) 0.51236(7) 0.0418(5) Uani 1 1 d . . . . .
H30 H 0.294291 0.533218 0.490321 0.050 Uiso 1 1 calc R U . . .
C4 C 0.46729(8) 0.5659(3) 0.39164(7) 0.0428(5) Uani 1 1 d . . . . .
H4 H 0.486685 0.604627 0.372300 0.051 Uiso 1 1 calc R U . . .
C28 C 0.35539(8) 0.6799(3) 0.57670(6) 0.0406(5) Uani 1 1 d . . . . .
C34 C 0.38275(8) 0.8717(3) 0.74464(7) 0.0452(5) Uani 1 1 d . . . . .
H34 H 0.398538 0.780429 0.740049 0.054 Uiso 1 1 calc R U . . .
C51 C 0.45537(8) 0.7077(3) 0.68444(6) 0.0419(5) Uani 1 1 d . . . . .
H51 H 0.468038 0.802732 0.679391 0.050 Uiso 1 1 calc R U . . .
C47 C 0.38426(9) 0.5342(3) 0.67711(7) 0.0469(5) Uani 1 1 d . . . . .
H47 H 0.348483 0.511079 0.667283 0.056 Uiso 1 1 calc R U . . .
C38 C 0.33140(8) 1.0873(3) 0.71742(7) 0.0431(5) Uani 1 1 d . . . . .
C50 C 0.48867(8) 0.6031(3) 0.70583(7) 0.0459(6) Uani 1 1 d . . . . .
H50 H 0.524395 0.626640 0.715770 0.055 Uiso 1 1 calc R U . . .
C33 C 0.35633(8) 0.9524(3) 0.71042(7) 0.0412(5) Uani 1 1 d . . . . .
C32 C 0.34973(8) 0.9058(3) 0.66783(7) 0.0406(5) Uani 1 1 d . . . . .
C25 C 0.37086(8) 0.4909(3) 0.51254(6) 0.0393(5) Uani 1 1 d . . . . .
C39 C 0.29975(8) 1.1693(3) 0.68308(7) 0.0450(5) Uani 1 1 d . . . . .
C37 C 0.33717(9) 1.1358(3) 0.75879(8) 0.0508(6) Uani 1 1 d . . . . .
H37 H 0.322009 1.227135 0.764242 0.061 Uiso 1 1 calc R U . . .
C10 C 0.33380(9) 0.1843(3) 0.50253(7) 0.0471(6) Uani 1 1 d . . . . .
H10 H 0.323810 0.244013 0.523483 0.057 Uiso 1 1 calc R U . . .
C35 C 0.38622(9) 0.9220(3) 0.78458(7) 0.0498(6) Uani 1 1 d . . . . .
H35 H 0.403805 0.865222 0.807295 0.060 Uiso 1 1 calc R U . . .
C14 C 0.37753(8) 0.1544(2) 0.44299(6) 0.0389(5) Uani 1 1 d . . . . .
C49 C 0.47004(9) 0.4640(3) 0.71278(7) 0.0505(6) Uani 1 1 d . . . . .
H49 H 0.492987 0.392488 0.727465 0.061 Uiso 1 1 calc R U . . .
C6 C 0.42700(8) 0.6028(3) 0.45091(7) 0.0436(5) Uani 1 1 d . . . . .
H6 H 0.418703 0.665596 0.471891 0.052 Uiso 1 1 calc R U . . .
C13 C 0.36221(9) 0.0040(3) 0.44162(7) 0.0466(5) Uani 1 1 d . . . . .
H13 H 0.372027 -0.058891 0.421265 0.056 Uiso 1 1 calc R U . . .
C27 C 0.40388(8) 0.6157(3) 0.57716(7) 0.0488(6) Uani 1 1 d . . . . .
H27 H 0.432132 0.635708 0.599356 0.059 Uiso 1 1 calc R U . . .
C15 C 0.42218(9) 0.1156(3) 0.38173(7) 0.0438(5) Uani 1 1 d . . . . .
C43 C 0.26151(9) 1.1895(3) 0.60919(8) 0.0512(6) Uani 1 1 d . . . . .
H43 H 0.256920 1.150843 0.581841 0.061 Uiso 1 1 calc R U . . .
C40 C 0.27425(9) 1.3016(3) 0.68926(8) 0.0520(6) Uani 1 1 d . . . . .
H40 H 0.278176 1.341422 0.716446 0.062 Uiso 1 1 calc R U . . .
C48 C 0.41801(10) 0.4295(3) 0.69832(8) 0.0522(6) Uani 1 1 d . . . . .
H48 H 0.405353 0.333962 0.702898 0.063 Uiso 1 1 calc R U . . .
C26 C 0.41117(8) 0.5223(3) 0.54527(7) 0.0481(6) Uani 1 1 d . . . . .
H26 H 0.444554 0.479146 0.545950 0.058 Uiso 1 1 calc R U . . .
C36 C 0.36392(9) 1.0559(3) 0.79150(7) 0.0516(6) Uani 1 1 d . . . . .
H36 H 0.367161 1.092549 0.818987 0.062 Uiso 1 1 calc R U . . .
C24 C 0.47250(9) 0.0484(3) 0.38969(7) 0.0480(6) Uani 1 1 d . . . . .
C11 C 0.31929(9) 0.0405(3) 0.49965(8) 0.0519(6) Uani 1 1 d . . . . .
H11 H 0.299232 0.001479 0.518494 0.062 Uiso 1 1 calc R U . . .
C16 C 0.38933(11) 0.0934(3) 0.34459(7) 0.0544(6) Uani 1 1 d . . . . .
H16 H 0.355245 0.135020 0.339635 0.065 Uiso 1 1 calc R U . . .
C42 C 0.23737(9) 1.3196(3) 0.61634(9) 0.0556(6) Uani 1 1 d . . . . .
H42 H 0.216559 1.371448 0.594019 0.067 Uiso 1 1 calc R U . . .
C5 C 0.45479(9) 0.6579(3) 0.42318(7) 0.0465(5) Uani 1 1 d . . . . .
H5 H 0.465755 0.757841 0.424976 0.056 Uiso 1 1 calc R U . . .
C12 C 0.33361(10) -0.0520(3) 0.46899(8) 0.0530(6) Uani 1 1 d . . . . .
H12 H 0.323440 -0.152600 0.467403 0.064 Uiso 1 1 calc R U . . .
C19 C 0.48882(11) -0.0399(3) 0.35831(9) 0.0588(7) Uani 1 1 d . . . . .
C41 C 0.24390(10) 1.3742(3) 0.65685(9) 0.0582(7) Uani 1 1 d . . . . .
H41 H 0.226985 1.463127 0.661942 0.070 Uiso 1 1 calc R U . . .
C23 C 0.50751(9) 0.0628(3) 0.42790(9) 0.0564(7) Uani 1 1 d . . . . .
H23 H 0.497551 0.121370 0.449095 0.068 Uiso 1 1 calc R U . . .
C20 C 0.53963(13) -0.1048(3) 0.36721(12) 0.0740(10) Uani 1 1 d . . . . .
H20 H 0.551674 -0.159916 0.346271 0.089 Uiso 1 1 calc R U . . .
C18 C 0.45454(14) -0.0556(3) 0.32040(9) 0.0693(9) Uani 1 1 d . . . . .
H18 H 0.465196 -0.112004 0.299077 0.083 Uiso 1 1 calc R U . . .
C21 C 0.57126(12) -0.0893(4) 0.40514(13) 0.0787(9) Uani 1 1 d . . . . .
H21 H 0.604343 -0.136879 0.410699 0.094 Uiso 1 1 calc R U . . .
C17 C 0.40646(15) 0.0072(3) 0.31311(8) 0.0725(9) Uani 1 1 d . . . . .
H17 H 0.383985 -0.005954 0.286978 0.087 Uiso 1 1 calc R U . . .
C22 C 0.55539(11) -0.0049(4) 0.43549(11) 0.0727(8) Uani 1 1 d . . . . .
H22 H 0.577773 0.006372 0.461745 0.087 Uiso 1 1 calc R U . . .


_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
N1 C31 1.388(3) . ?
N1 C46 1.436(3) . ?
N1 C32 1.398(3) . ?
N2 C45 1.376(3) . ?
N2 C31 1.316(3) . ?
C45 C44 1.436(3) . ?
C45 C32 1.373(3) . ?
C1 C2 1.404(3) . ?
C1 C14 1.413(3) . ?
C1 C15 1.501(3) . ?
C2 C3 1.436(3) . ?
C2 C7 1.438(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.353(3) . ?
C31 C28 1.477(3) . ?
C8 C9 1.404(3) . ?
C8 C7 1.415(3) . ?
C8 C25 1.493(3) . ?
C9 C10 1.441(3) . ?
C9 C14 1.433(3) . ?
C44 C39 1.416(3) . ?
C44 C43 1.402(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C29 C28 1.385(3) . ?
C46 C51 1.388(3) . ?
C46 C47 1.375(3) . ?
C7 C6 1.423(3) . ?
C30 H30 0.9500 . ?
C30 C25 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(3) . ?
C28 C27 1.388(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.407(3) . ?
C34 C35 1.375(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.385(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(4) . ?
C38 C33 1.426(3) . ?
C38 C39 1.467(3) . ?
C38 C37 1.408(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(4) . ?
C33 C32 1.439(3) . ?
C25 C26 1.382(3) . ?
C39 C40 1.407(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.372(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C14 C13 1.422(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.384(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.361(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.369(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(3) . ?
C15 C24 1.424(3) . ?
C15 C16 1.365(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.379(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(4) . ?
C48 H48 0.9500 . ?
C26 H26 0.9500 . ?
C36 H36 0.9500 . ?
C24 C19 1.432(3) . ?
C24 C23 1.410(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.414(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.433(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.399(4) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C19 C20 1.427(4) . ?
C19 C18 1.395(4) . ?
C41 H41 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.370(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.355(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(5) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?

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
C31 N1 C46 127.38(17) . . ?
C31 N1 C32 105.73(18) . . ?
C32 N1 C46 126.90(17) . . ?
C31 N2 C45 105.07(18) . . ?
N2 C45 C44 126.8(2) . . ?
C32 C45 N2 111.52(19) . . ?
C32 C45 C44 121.68(19) . . ?
C2 C1 C14 120.08(18) . . ?
C2 C1 C15 119.46(16) . . ?
C14 C1 C15 120.4(2) . . ?
C1 C2 C3 121.74(18) . . ?
C1 C2 C7 120.52(17) . . ?
C3 C2 C7 117.7(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.52(19) . . ?
C4 C3 H3 119.2 . . ?
N1 C31 C28 124.4(2) . . ?
N2 C31 N1 112.39(18) . . ?
N2 C31 C28 123.2(2) . . ?
C9 C8 C7 120.23(18) . . ?
C9 C8 C25 121.24(17) . . ?
C7 C8 C25 118.5(2) . . ?
C8 C9 C10 122.15(19) . . ?
C8 C9 C14 120.45(17) . . ?
C14 C9 C10 117.4(2) . . ?
C39 C44 C45 117.6(2) . . ?
C43 C44 C45 121.8(2) . . ?
C43 C44 C39 120.7(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.46(19) . . ?
C51 C46 N1 118.9(2) . . ?
C47 C46 N1 119.75(19) . . ?
C47 C46 C51 121.4(2) . . ?
C8 C7 C2 119.2(2) . . ?
C8 C7 C6 122.46(18) . . ?
C6 C7 C2 118.37(17) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 C29 121.0(2) . . ?
C25 C30 H30 119.5 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.74(18) . . ?
C5 C4 H4 119.6 . . ?
C29 C28 C31 118.21(18) . . ?
C29 C28 C27 118.79(19) . . ?
C27 C28 C31 122.8(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C35 C34 C33 121.5(2) . . ?
C46 C51 H51 120.5 . . ?
C50 C51 C46 119.0(2) . . ?
C50 C51 H51 120.5 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.3(2) . . ?
C48 C47 H47 120.4 . . ?
C33 C38 C39 121.29(19) . . ?
C37 C38 C33 117.1(2) . . ?
C37 C38 C39 121.6(2) . . ?
C51 C50 H50 119.9 . . ?
C51 C50 C49 120.2(2) . . ?
C49 C50 H50 119.9 . . ?
C34 C33 C38 119.22(19) . . ?
C34 C33 C32 124.9(2) . . ?
C38 C33 C32 115.8(2) . . ?
N1 C32 C33 131.3(2) . . ?
C45 C32 N1 105.28(18) . . ?
C45 C32 C33 123.3(2) . . ?
C30 C25 C8 122.14(19) . . ?
C30 C25 C26 118.24(19) . . ?
C26 C25 C8 119.58(17) . . ?
C44 C39 C38 120.2(2) . . ?
C40 C39 C44 117.4(2) . . ?
C40 C39 C38 122.3(2) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 C38 122.3(2) . . ?
C36 C37 H37 118.8 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C1 C14 C9 119.5(2) . . ?
C1 C14 C13 121.28(19) . . ?
C13 C14 C9 119.20(17) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(2) . . ?
C48 C49 H49 120.0 . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.87(19) . . ?
C5 C6 H6 119.1 . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C24 C15 C1 119.0(2) . . ?
C16 C15 C1 120.9(2) . . ?
C16 C15 C24 120.0(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.3(2) . . ?
C42 C43 H43 119.8 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(2) . . ?
C41 C40 H40 119.4 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(2) . . ?
C49 C48 H48 119.9 . . ?
C25 C26 C27 121.35(19) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C15 C24 C19 119.7(2) . . ?
C23 C24 C15 122.8(2) . . ?
C23 C24 C19 117.5(2) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.92(19) . . ?
C12 C11 H11 119.5 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C41 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C20 C19 C24 118.3(3) . . ?
C18 C19 C24 118.2(3) . . ?
C18 C19 C20 123.5(2) . . ?
C40 C41 C42 121.1(2) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C24 C23 H23 118.9 . . ?
C22 C23 C24 122.2(3) . . ?
C22 C23 H23 118.9 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C18 H18 119.0 . . ?
C17 C18 C19 121.9(2) . . ?
C17 C18 H18 119.0 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C31 C28 C29 146.6(2) . . . . ?
N1 C31 C28 C27 -38.3(3) . . . . ?
N1 C46 C51 C50 177.54(17) . . . . ?
N1 C46 C47 C48 -178.01(18) . . . . ?
N2 C45 C44 C39 178.30(19) . . . . ?
N2 C45 C44 C43 -1.1(3) . . . . ?
N2 C45 C32 N1 1.2(2) . . . . ?
N2 C45 C32 C33 -175.03(18) . . . . ?
N2 C31 C28 C29 -33.9(3) . . . . ?
N2 C31 C28 C27 141.3(2) . . . . ?
C45 N2 C31 N1 0.9(2) . . . . ?
C45 N2 C31 C28 -178.71(19) . . . . ?
C45 C44 C39 C38 -1.1(3) . . . . ?
C45 C44 C39 C40 -179.41(19) . . . . ?
C45 C44 C43 C42 179.8(2) . . . . ?
C1 C2 C3 C4 -179.8(2) . . . . ?
C1 C2 C7 C8 -0.8(3) . . . . ?
C1 C2 C7 C6 -180.0(2) . . . . ?
C1 C14 C13 C12 -179.2(2) . . . . ?
C1 C15 C24 C19 -177.67(19) . . . . ?
C1 C15 C24 C23 3.4(3) . . . . ?
C1 C15 C16 C17 176.4(2) . . . . ?
C2 C1 C14 C9 0.8(3) . . . . ?
C2 C1 C14 C13 -178.2(2) . . . . ?
C2 C1 C15 C24 83.2(3) . . . . ?
C2 C1 C15 C16 -95.7(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C7 C6 C5 -0.7(3) . . . . ?
C3 C2 C7 C8 -179.89(18) . . . . ?
C3 C2 C7 C6 0.9(3) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C31 N1 C46 C51 108.7(2) . . . . ?
C31 N1 C46 C47 -73.0(3) . . . . ?
C31 N1 C32 C45 -0.6(2) . . . . ?
C31 N1 C32 C33 175.2(2) . . . . ?
C31 N2 C45 C44 178.5(2) . . . . ?
C31 N2 C45 C32 -1.3(2) . . . . ?
C31 C28 C27 C26 -175.2(2) . . . . ?
C8 C9 C10 C11 -177.6(2) . . . . ?
C8 C9 C14 C1 -2.4(3) . . . . ?
C8 C9 C14 C13 176.6(2) . . . . ?
C8 C7 C6 C5 -179.9(2) . . . . ?
C8 C25 C26 C27 177.4(2) . . . . ?
C9 C8 C7 C2 -0.8(3) . . . . ?
C9 C8 C7 C6 178.4(2) . . . . ?
C9 C8 C25 C30 -78.0(3) . . . . ?
C9 C8 C25 C26 104.4(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C9 C14 C13 C12 1.8(3) . . . . ?
C44 C45 C32 N1 -178.65(18) . . . . ?
C44 C45 C32 C33 5.1(3) . . . . ?
C44 C39 C40 C41 0.0(3) . . . . ?
C44 C43 C42 C41 -0.8(3) . . . . ?
C29 C30 C25 C8 -176.9(2) . . . . ?
C29 C30 C25 C26 0.8(3) . . . . ?
C29 C28 C27 C26 -0.1(4) . . . . ?
C46 N1 C31 N2 179.80(18) . . . . ?
C46 N1 C31 C28 -0.6(3) . . . . ?
C46 N1 C32 C45 179.41(18) . . . . ?
C46 N1 C32 C33 -4.8(3) . . . . ?
C46 C51 C50 C49 0.6(3) . . . . ?
C46 C47 C48 C49 0.4(3) . . . . ?
C7 C2 C3 C4 -0.7(3) . . . . ?
C7 C8 C9 C10 -179.1(2) . . . . ?
C7 C8 C9 C14 2.4(3) . . . . ?
C7 C8 C25 C30 104.4(2) . . . . ?
C7 C8 C25 C26 -73.3(3) . . . . ?
C7 C6 C5 C4 0.2(4) . . . . ?
C30 C29 C28 C31 175.9(2) . . . . ?
C30 C29 C28 C27 0.5(3) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?
C28 C29 C30 C25 -0.9(3) . . . . ?
C28 C27 C26 C25 0.0(4) . . . . ?
C34 C33 C32 N1 -3.5(3) . . . . ?
C34 C33 C32 C45 171.7(2) . . . . ?
C34 C35 C36 C37 2.0(3) . . . . ?
C51 C46 C47 C48 0.2(3) . . . . ?
C51 C50 C49 C48 0.0(3) . . . . ?
C47 C46 C51 C50 -0.7(3) . . . . ?
C38 C33 C32 N1 179.8(2) . . . . ?
C38 C33 C32 C45 -5.0(3) . . . . ?
C38 C39 C40 C41 -178.4(2) . . . . ?
C38 C37 C36 C35 -0.4(3) . . . . ?
C50 C49 C48 C47 -0.5(3) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C33 C38 C39 C44 0.9(3) . . . . ?
C33 C38 C39 C40 179.19(19) . . . . ?
C33 C38 C37 C36 -2.2(3) . . . . ?
C32 N1 C31 N2 -0.2(2) . . . . ?
C32 N1 C31 C28 179.42(19) . . . . ?
C32 N1 C46 C51 -71.4(2) . . . . ?
C32 N1 C46 C47 106.9(2) . . . . ?
C32 C45 C44 C39 -1.9(3) . . . . ?
C32 C45 C44 C43 178.8(2) . . . . ?
C25 C8 C9 C10 3.2(3) . . . . ?
C25 C8 C9 C14 -175.2(2) . . . . ?
C25 C8 C7 C2 176.90(18) . . . . ?
C25 C8 C7 C6 -3.9(3) . . . . ?
C39 C44 C43 C42 0.5(3) . . . . ?
C39 C38 C33 C34 -174.91(19) . . . . ?
C39 C38 C33 C32 2.0(3) . . . . ?
C39 C38 C37 C36 175.9(2) . . . . ?
C39 C40 C41 C42 -0.3(4) . . . . ?
C37 C38 C33 C34 3.2(3) . . . . ?
C37 C38 C33 C32 -179.95(18) . . . . ?
C37 C38 C39 C44 -177.09(19) . . . . ?
C37 C38 C39 C40 1.2(3) . . . . ?
C10 C9 C14 C1 179.1(2) . . . . ?
C10 C9 C14 C13 -1.9(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C35 C34 C33 C38 -1.7(3) . . . . ?
C35 C34 C33 C32 -178.29(19) . . . . ?
C14 C1 C2 C3 179.8(2) . . . . ?
C14 C1 C2 C7 0.8(3) . . . . ?
C14 C1 C15 C24 -94.6(2) . . . . ?
C14 C1 C15 C16 86.6(3) . . . . ?
C14 C9 C10 C11 0.9(3) . . . . ?
C14 C13 C12 C11 -0.6(4) . . . . ?
C15 C1 C2 C3 2.1(3) . . . . ?
C15 C1 C2 C7 -177.0(2) . . . . ?
C15 C1 C14 C9 178.5(2) . . . . ?
C15 C1 C14 C13 -0.5(3) . . . . ?
C15 C24 C19 C20 179.6(2) . . . . ?
C15 C24 C19 C18 0.7(3) . . . . ?
C15 C24 C23 C22 178.6(2) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C43 C44 C39 C38 178.34(19) . . . . ?
C43 C44 C39 C40 0.0(3) . . . . ?
C43 C42 C41 C40 0.8(4) . . . . ?
C24 C15 C16 C17 -2.4(3) . . . . ?
C24 C19 C20 C21 2.9(4) . . . . ?
C24 C19 C18 C17 -1.5(4) . . . . ?
C24 C23 C22 C21 0.8(4) . . . . ?
C16 C15 C24 C19 1.2(3) . . . . ?
C16 C15 C24 C23 -177.8(2) . . . . ?
C19 C24 C23 C22 -0.4(4) . . . . ?
C19 C20 C21 C22 -2.6(5) . . . . ?
C19 C18 C17 C16 0.3(4) . . . . ?
C23 C24 C19 C20 -1.4(3) . . . . ?
C23 C24 C19 C18 179.8(2) . . . . ?
C20 C19 C18 C17 179.8(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C18 C19 C20 C21 -178.3(3) . . . . ?

_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 0.250 0.750 0.250 233.0 71.4 ?
2 0.250 0.750 0.750 233.0 71.4 ?
3 0.750 0.250 0.750 233.0 71.4 ?
4 0.750 0.250 0.250 233.0 71.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.420
_oxdiff_exptl_absorpt_empirical_full_min 0.703
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ty0324_3_auto
_database_code_depnum_ccdc_archive 'CCDC 2281083'
loop_
_audit_author_name
_audit_author_address
PPIAnNA
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H32 N2'
_chemical_formula_weight         672.78

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   15.0599(11)
_cell_length_b                   9.2891(5)
_cell_length_c                   26.6861(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.037(7)
_cell_angle_gamma                90
_cell_volume                     3637.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    277(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      277(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23584
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         81.703
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7182
_reflns_number_gt                3084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1297P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7182
_refine_ls_number_parameters     568
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.2673
_refine_ls_wR_factor_gt          0.2086
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.3672(2) 0.1692(3) 0.29046(11) 0.0693(8) Uani 1 1 d . . . . .
N2 N 0.3826(2) 0.0489(3) 0.36440(12) 0.0758(9) Uani 1 1 d . . . . .
C1 C 0.3252(3) -0.0256(4) 0.32574(16) 0.0739(10) Uani 1 1 d . . . . .
C2 C 0.2830(3) -0.1617(4) 0.33062(17) 0.0793(11) Uani 1 1 d . . . . .
C3 C 0.2999(4) -0.2373(5) 0.37715(19) 0.0979(14) Uani 1 1 d . . . . .
H3 H 0.339551 -0.199675 0.406037 0.117 Uiso 1 1 calc R U . . .
C4 C 0.2582(4) -0.3658(5) 0.3800(2) 0.1183(18) Uani 1 1 d . . . . .
H4 H 0.270359 -0.416185 0.410926 0.142 Uiso 1 1 calc R U . . .
C5 C 0.1983(4) -0.4230(6) 0.3379(3) 0.1240(19) Uani 1 1 d . . . . .
H5 H 0.169457 -0.510239 0.340668 0.149 Uiso 1 1 calc R U . . .
C6 C 0.1813(4) -0.3515(5) 0.2922(3) 0.1097(16) Uani 1 1 d . . . . .
H6 H 0.140221 -0.390652 0.264214 0.132 Uiso 1 1 calc R U . . .
C7 C 0.2247(3) -0.2181(4) 0.28585(19) 0.0856(12) Uani 1 1 d . . . . .
C8 C 0.2100(3) -0.1411(4) 0.23749(18) 0.0836(12) Uani 1 1 d . . . . .
C9 C 0.2540(3) -0.0068(4) 0.23337(16) 0.0762(10) Uani 1 1 d . . . . .
C10 C 0.3134(3) 0.0457(4) 0.27968(15) 0.0698(9) Uani 1 1 d . . . . .
C11 C 0.2349(3) 0.0668(5) 0.18619(17) 0.0870(12) Uani 1 1 d . . . . .
H11 H 0.261521 0.156072 0.183818 0.104 Uiso 1 1 calc R U . . .
C12 C 0.1768(3) 0.0084(6) 0.14293(18) 0.1000(14) Uani 1 1 d . . . . .
H12 H 0.165286 0.057290 0.111706 0.120 Uiso 1 1 calc R U . . .
C13 C 0.1365(4) -0.1237(6) 0.1472(2) 0.1148(19) Uani 1 1 d . . . . .
H13 H 0.097716 -0.164251 0.118545 0.138 Uiso 1 1 calc R U . . .
C14 C 0.1533(3) -0.1950(5) 0.1932(2) 0.1056(16) Uani 1 1 d . . . . .
H14 H 0.125427 -0.283650 0.194873 0.127 Uiso 1 1 calc R U . . .
C15 C 0.4067(2) 0.1644(4) 0.34211(14) 0.0675(9) Uani 1 1 d . . . . .
C16 C 0.3816(3) 0.2736(4) 0.25357(14) 0.0715(10) Uani 1 1 d . . . . .
C17 C 0.3379(3) 0.4033(5) 0.25009(18) 0.0908(12) Uani 1 1 d . . . . .
H17 H 0.300204 0.426322 0.272160 0.109 Uiso 1 1 calc R U . . .
C18 C 0.3511(4) 0.5001(5) 0.2126(2) 0.1135(17) Uani 1 1 d . . . . .
H18 H 0.321553 0.588676 0.209218 0.136 Uiso 1 1 calc R U . . .
C19 C 0.4068(4) 0.4661(7) 0.1810(2) 0.1169(18) Uani 1 1 d . . . . .
H19 H 0.414174 0.530946 0.155667 0.140 Uiso 1 1 calc R U . . .
C20 C 0.4519(4) 0.3393(6) 0.18572(18) 0.1020(14) Uani 1 1 d . . . . .
H20 H 0.491494 0.318572 0.164502 0.122 Uiso 1 1 calc R U . . .
C21 C 0.4392(3) 0.2411(5) 0.22188(16) 0.0847(12) Uani 1 1 d . . . . .
H21 H 0.469373 0.153072 0.224931 0.102 Uiso 1 1 calc R U . . .
C22 C 0.4714(3) 0.2709(4) 0.37074(14) 0.0674(9) Uani 1 1 d . . . . .
C23 C 0.4761(3) 0.2861(4) 0.42287(14) 0.0714(10) Uani 1 1 d . . . . .
H23 H 0.434817 0.236671 0.437720 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5410(3) 0.3733(4) 0.45331(15) 0.0722(10) Uani 1 1 d . . . . .
H24 H 0.542527 0.381649 0.488224 0.087 Uiso 1 1 calc R U . . .
C25 C 0.6034(3) 0.4481(4) 0.43284(14) 0.0672(9) Uani 1 1 d . . . . .
C26 C 0.5979(3) 0.4355(5) 0.38039(16) 0.0878(12) Uani 1 1 d . . . . .
H26 H 0.637987 0.487123 0.365386 0.105 Uiso 1 1 calc R U . . .
C27 C 0.5334(3) 0.3470(5) 0.35010(16) 0.0860(12) Uani 1 1 d . . . . .
H27 H 0.531846 0.338711 0.315181 0.103 Uiso 1 1 calc R U . . .
C28 C 0.6750(3) 0.5403(4) 0.46577(13) 0.0665(9) Uani 1 1 d . . . . .
C29 C 0.7585(3) 0.4796(4) 0.49061(15) 0.0717(10) Uani 1 1 d . . . . .
C30 C 0.7794(3) 0.3317(4) 0.48572(17) 0.0835(12) Uani 1 1 d . . . . .
H30 H 0.737544 0.273953 0.463642 0.100 Uiso 1 1 calc R U . . .
C31 C 0.8576(3) 0.2724(4) 0.5118(2) 0.1022(16) Uani 1 1 d . . . . .
H31 H 0.868911 0.175053 0.508026 0.123 Uiso 1 1 calc R U . . .
C32 C 0.9227(3) 0.3588(5) 0.5452(2) 0.1065(17) Uani 1 1 d . . . . .
H32 H 0.976912 0.317812 0.563204 0.128 Uiso 1 1 calc R U . . .
C33 C 0.9068(3) 0.4999(4) 0.55115(19) 0.0956(14) Uani 1 1 d . . . . .
H33 H 0.950316 0.554595 0.573450 0.115 Uiso 1 1 calc R U . . .
C34 C 0.8253(3) 0.5670(4) 0.52414(15) 0.0735(10) Uani 1 1 d . . . . .
C35 C 0.8067(3) 0.7133(4) 0.53161(15) 0.0709(10) Uani 1 1 d . . . . .
C36 C 0.7247(3) 0.7743(4) 0.50564(15) 0.0695(10) Uani 1 1 d . . . . .
C37 C 0.7038(3) 0.9239(4) 0.51027(17) 0.0797(11) Uani 1 1 d . . . . .
H37 H 0.746584 0.982657 0.531293 0.096 Uiso 1 1 calc R U . . .
C38 C 0.6254(3) 0.9809(4) 0.48552(16) 0.0826(11) Uani 1 1 d . . . . .
H38 H 0.614738 1.078500 0.489219 0.099 Uiso 1 1 calc R U . . .
C39 C 0.5574(3) 0.8954(4) 0.45348(16) 0.0806(11) Uani 1 1 d . . . . .
H39 H 0.502137 0.936286 0.436952 0.097 Uiso 1 1 calc R U . . .
C40 C 0.5736(3) 0.7540(4) 0.44719(14) 0.0731(10) Uani 1 1 d . . . . .
H40 H 0.528930 0.698686 0.425976 0.088 Uiso 1 1 calc R U . . .
C41 C 0.6571(2) 0.6873(4) 0.47211(13) 0.0667(9) Uani 1 1 d . . . . .
C42 C 0.8656(11) 0.800(2) 0.5738(6) 0.059(3) Uani 0.55 1 d . U P A 1
C43 C 0.9415(10) 0.8596(16) 0.5666(4) 0.075(3) Uani 0.55 1 d . U P A 1
H43 H 0.958437 0.839873 0.535901 0.090 Uiso 0.55 1 calc R U P A 1
C44 C 0.9990(9) 0.9518(12) 0.6025(5) 0.072(3) Uani 0.55 1 d . U P A 1
C45 C 0.9706(9) 0.9812(14) 0.6485(6) 0.073(3) Uani 0.55 1 d . U P A 1
C46 C 0.8882(7) 0.9157(10) 0.6559(4) 0.086(3) Uani 0.55 1 d . U P A 1
H46 H 0.868541 0.934202 0.685866 0.103 Uiso 0.55 1 calc R U P A 1
C47 C 0.8385(8) 0.8269(14) 0.6197(5) 0.080(3) Uani 0.55 1 d . U P A 1
H47 H 0.786057 0.783668 0.625509 0.096 Uiso 0.55 1 calc R U P A 1
C48 C 1.0792(6) 1.0149(8) 0.5959(4) 0.094(2) Uani 0.6 1 d . U P A 1
H48 H 1.098835 0.996421 0.565851 0.113 Uiso 0.6 1 calc R U P A 1
C49 C 1.1300(7) 1.1034(10) 0.6322(4) 0.108(3) Uani 0.6 1 d . U P A 1
H49 H 1.184422 1.142404 0.627423 0.129 Uiso 0.6 1 calc R U P A 1
C50 C 1.0993(9) 1.1340(14) 0.6761(6) 0.097(4) Uani 0.55 1 d . U P A 1
H50 H 1.133409 1.195440 0.700576 0.117 Uiso 0.55 1 calc R U P A 1
C51 C 1.0231(7) 1.0789(9) 0.6844(4) 0.096(3) Uani 0.6 1 d . U P A 1
H51 H 1.003647 1.104163 0.713856 0.115 Uiso 0.6 1 calc R U P A 1
C42' C 0.8820(17) 0.808(3) 0.5609(7) 0.069(5) Uani 0.45 1 d . U P A 2
C43' C 0.8741(10) 0.8477(18) 0.6109(7) 0.085(4) Uani 0.45 1 d . U P A 2
H43' H 0.825864 0.810122 0.623186 0.103 Uiso 0.45 1 calc R U P A 2
C44' C 0.9385(15) 0.9454(19) 0.6445(8) 0.085(6) Uani 0.45 1 d . U P A 2
C45' C 1.0099(12) 0.9899(16) 0.6236(7) 0.083(4) Uani 0.45 1 d . U P A 2
C46' C 1.0181(9) 0.9473(14) 0.5747(5) 0.090(3) Uani 0.45 1 d . U P A 2
H46' H 1.066684 0.981184 0.561783 0.109 Uiso 0.45 1 calc R U P A 2
C47' C 0.9579(11) 0.8593(19) 0.5463(6) 0.077(4) Uani 0.45 1 d . U P A 2
H47' H 0.967608 0.830383 0.514635 0.093 Uiso 0.45 1 calc R U P A 2
C48' C 0.9343(8) 0.9808(13) 0.6906(5) 0.091(3) Uani 0.4 1 d . U P A 2
H48' H 0.888505 0.941537 0.704601 0.110 Uiso 0.4 1 calc R U P A 2
C49' C 0.9970(9) 1.0771(15) 0.7206(6) 0.106(4) Uani 0.4 1 d . U P A 2
H49' H 0.990292 1.105621 0.752961 0.127 Uiso 0.4 1 calc R U P A 2
C50' C 1.0707(13) 1.1300(18) 0.7004(7) 0.107(5) Uani 0.45 1 d . U P A 2
H50' H 1.114482 1.189842 0.720192 0.128 Uiso 0.45 1 calc R U P A 2
C51' C 1.0768(13) 1.0917(17) 0.6511(7) 0.098(5) Uani 0.4 1 d . U P A 2
H51' H 1.121934 1.129551 0.636230 0.117 Uiso 0.4 1 calc R U P A 2


_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
N1 C15 1.373(4) . ?
N1 C10 1.397(5) . ?
N1 C16 1.433(5) . ?
N2 C15 1.317(5) . ?
N2 C1 1.374(5) . ?
C1 C10 1.372(5) . ?
C1 C2 1.434(6) . ?
C2 C3 1.399(6) . ?
C2 C7 1.414(6) . ?
C3 C4 1.359(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.448(6) . ?
C8 C14 1.386(6) . ?
C8 C9 1.429(6) . ?
C9 C11 1.404(6) . ?
C9 C10 1.438(5) . ?
C11 C12 1.391(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C22 1.476(5) . ?
C16 C17 1.366(6) . ?
C16 C21 1.375(6) . ?
C17 C18 1.393(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.354(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.351(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.381(6) . ?
C22 C23 1.384(5) . ?
C23 C24 1.384(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(5) . ?
C25 C28 1.496(5) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.401(5) . ?
C28 C41 1.409(5) . ?
C29 C30 1.422(5) . ?
C29 C34 1.438(5) . ?
C30 C31 1.344(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.416(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.348(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.420(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.411(5) . ?
C35 C36 1.393(5) . ?
C35 C42 1.501(18) . ?
C35 C42' 1.51(3) . ?
C36 C37 1.436(5) . ?
C36 C41 1.442(5) . ?
C37 C38 1.327(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.419(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.354(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.424(5) . ?
C40 H40 0.9300 . ?
C42 C43 1.32(2) . ?
C42 C47 1.397(19) . ?
C43 C44 1.424(18) . ?
C43 H43 0.9300 . ?
C44 C48 1.390(16) . ?
C44 C45 1.42(2) . ?
C45 C51 1.422(17) . ?
C45 C46 1.435(18) . ?
C46 C47 1.359(16) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.366(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(19) . ?
C49 H49 0.9300 . ?
C50 C51 1.319(19) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C42' C47' 1.37(3) . ?
C42' C43' 1.41(2) . ?
C43' C44' 1.48(3) . ?
C43' H43' 0.9300 . ?
C44' C48' 1.29(3) . ?
C44' C45' 1.38(3) . ?
C45' C46' 1.40(2) . ?
C45' C51' 1.45(2) . ?
C46' C47' 1.32(2) . ?
C46' H46' 0.9300 . ?
C47' H47' 0.9300 . ?
C48' C49' 1.410(18) . ?
C48' H48' 0.9300 . ?
C49' C50' 1.43(3) . ?
C49' H49' 0.9300 . ?
C50' C51' 1.39(3) . ?
C50' H50' 0.9300 . ?
C51' H51' 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 N1 C10 106.3(3) . . ?
C15 N1 C16 127.8(3) . . ?
C10 N1 C16 125.8(3) . . ?
C15 N2 C1 105.2(3) . . ?
C10 C1 N2 111.2(3) . . ?
C10 C1 C2 122.4(3) . . ?
N2 C1 C2 126.3(4) . . ?
C3 C2 C7 121.2(4) . . ?
C3 C2 C1 121.8(4) . . ?
C7 C2 C1 117.0(4) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 122.1(5) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 115.8(5) . . ?
C2 C7 C8 120.7(4) . . ?
C6 C7 C8 123.5(4) . . ?
C14 C8 C9 117.2(4) . . ?
C14 C8 C7 121.5(4) . . ?
C9 C8 C7 121.3(3) . . ?
C11 C9 C8 119.3(4) . . ?
C11 C9 C10 124.6(4) . . ?
C8 C9 C10 116.1(4) . . ?
C1 C10 N1 105.1(3) . . ?
C1 C10 C9 122.4(3) . . ?
N1 C10 C9 132.5(4) . . ?
C12 C11 C9 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C9 C11 H11 119.4 . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C8 123.0(5) . . ?
C13 C14 H14 118.5 . . ?
C8 C14 H14 118.5 . . ?
N2 C15 N1 112.3(3) . . ?
N2 C15 C22 122.0(3) . . ?
N1 C15 C22 125.7(3) . . ?
C17 C16 C21 120.9(4) . . ?
C17 C16 N1 119.9(4) . . ?
C21 C16 N1 119.2(4) . . ?
C16 C17 C18 118.2(5) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C27 C22 C23 117.6(3) . . ?
C27 C22 C15 124.3(3) . . ?
C23 C22 C15 117.8(3) . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 117.8(3) . . ?
C24 C25 C28 121.4(3) . . ?
C26 C25 C28 120.8(3) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C22 C27 C26 121.3(4) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C41 120.6(3) . . ?
C29 C28 C25 119.9(3) . . ?
C41 C28 C25 119.5(3) . . ?
C28 C29 C30 122.7(3) . . ?
C28 C29 C34 119.6(3) . . ?
C30 C29 C34 117.7(3) . . ?
C31 C30 C29 122.3(4) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 121.5(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 121.8(3) . . ?
C35 C34 C29 119.9(3) . . ?
C33 C34 C29 118.1(3) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 C42 117.6(7) . . ?
C34 C35 C42 121.3(7) . . ?
C36 C35 C42' 119.9(10) . . ?
C34 C35 C42' 119.1(10) . . ?
C35 C36 C37 122.5(3) . . ?
C35 C36 C41 120.2(3) . . ?
C37 C36 C41 117.2(3) . . ?
C38 C37 C36 122.1(4) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 121.1(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 121.9(4) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C28 C41 C40 122.5(3) . . ?
C28 C41 C36 119.3(3) . . ?
C40 C41 C36 118.1(3) . . ?
C43 C42 C47 119.1(15) . . ?
C43 C42 C35 119.9(12) . . ?
C47 C42 C35 120.9(12) . . ?
C42 C43 C44 124.7(12) . . ?
C42 C43 H43 117.7 . . ?
C44 C43 H43 117.7 . . ?
C48 C44 C45 118.1(12) . . ?
C48 C44 C43 125.7(13) . . ?
C45 C44 C43 116.3(12) . . ?
C44 C45 C51 118.4(14) . . ?
C44 C45 C46 118.5(12) . . ?
C51 C45 C46 123.1(14) . . ?
C47 C46 C45 121.0(12) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C42 120.5(13) . . ?
C46 C47 H47 119.7 . . ?
C42 C47 H47 119.7 . . ?
C49 C48 C44 121.9(11) . . ?
C49 C48 H48 119.1 . . ?
C44 C48 H48 119.1 . . ?
C48 C49 C50 118.9(11) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C51 C50 C49 122.1(14) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C45 120.5(14) . . ?
C50 C51 H51 119.8 . . ?
C45 C51 H51 119.8 . . ?
C47' C42' C43' 115(2) . . ?
C47' C42' C35 129.2(15) . . ?
C43' C42' C35 115.3(16) . . ?
C42' C43' C44' 123.4(17) . . ?
C42' C43' H43' 118.3 . . ?
C44' C43' H43' 118.3 . . ?
C48' C44' C45' 121(2) . . ?
C48' C44' C43' 125(2) . . ?
C45' C44' C43' 113.7(17) . . ?
C44' C45' C46' 122.3(15) . . ?
C44' C45' C51' 120(2) . . ?
C46' C45' C51' 117.3(17) . . ?
C47' C46' C45' 121.0(15) . . ?
C47' C46' H46' 119.5 . . ?
C45' C46' H46' 119.5 . . ?
C46' C47' C42' 124.0(17) . . ?
C46' C47' H47' 118.0 . . ?
C42' C47' H47' 118.0 . . ?
C44' C48' C49' 122.2(17) . . ?
C44' C48' H48' 118.9 . . ?
C49' C48' H48' 118.9 . . ?
C48' C49' C50' 118.8(15) . . ?
C48' C49' H49' 120.6 . . ?
C50' C49' H49' 120.6 . . ?
C51' C50' C49' 120(2) . . ?
C51' C50' H50' 120.2 . . ?
C49' C50' H50' 120.2 . . ?
C50' C51' C45' 117(2) . . ?
C50' C51' H51' 121.3 . . ?
C45' C51' H51' 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N2 C1 C10 -0.7(4) . . . . ?
C15 N2 C1 C2 178.1(4) . . . . ?
C10 C1 C2 C3 176.1(4) . . . . ?
N2 C1 C2 C3 -2.5(7) . . . . ?
C10 C1 C2 C7 -2.5(6) . . . . ?
N2 C1 C2 C7 178.8(4) . . . . ?
C7 C2 C3 C4 -1.5(7) . . . . ?
C1 C2 C3 C4 179.9(5) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C4 C5 C6 C7 0.8(9) . . . . ?
C3 C2 C7 C6 3.2(6) . . . . ?
C1 C2 C7 C6 -178.1(4) . . . . ?
C3 C2 C7 C8 -178.0(4) . . . . ?
C1 C2 C7 C8 0.7(6) . . . . ?
C5 C6 C7 C2 -2.9(7) . . . . ?
C5 C6 C7 C8 178.4(5) . . . . ?
C2 C7 C8 C14 179.8(4) . . . . ?
C6 C7 C8 C14 -1.5(7) . . . . ?
C2 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C9 179.0(4) . . . . ?
C14 C8 C9 C11 3.0(6) . . . . ?
C7 C8 C9 C11 -177.5(4) . . . . ?
C14 C8 C9 C10 -179.1(4) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
N2 C1 C10 N1 0.8(4) . . . . ?
C2 C1 C10 N1 -178.0(3) . . . . ?
N2 C1 C10 C9 -177.8(3) . . . . ?
C2 C1 C10 C9 3.4(6) . . . . ?
C15 N1 C10 C1 -0.6(4) . . . . ?
C16 N1 C10 C1 175.9(3) . . . . ?
C15 N1 C10 C9 177.7(4) . . . . ?
C16 N1 C10 C9 -5.8(6) . . . . ?
C11 C9 C10 C1 175.5(4) . . . . ?
C8 C9 C10 C1 -2.2(6) . . . . ?
C11 C9 C10 N1 -2.6(7) . . . . ?
C8 C9 C10 N1 179.6(4) . . . . ?
C8 C9 C11 C12 -2.6(6) . . . . ?
C10 C9 C11 C12 179.7(4) . . . . ?
C9 C11 C12 C13 1.0(7) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C12 C13 C14 C8 0.2(9) . . . . ?
C9 C8 C14 C13 -1.8(7) . . . . ?
C7 C8 C14 C13 178.6(5) . . . . ?
C1 N2 C15 N1 0.3(4) . . . . ?
C1 N2 C15 C22 -177.8(3) . . . . ?
C10 N1 C15 N2 0.2(4) . . . . ?
C16 N1 C15 N2 -176.1(3) . . . . ?
C10 N1 C15 C22 178.2(3) . . . . ?
C16 N1 C15 C22 1.9(6) . . . . ?
C15 N1 C16 C17 -80.3(5) . . . . ?
C10 N1 C16 C17 104.0(4) . . . . ?
C15 N1 C16 C21 100.1(5) . . . . ?
C10 N1 C16 C21 -75.6(5) . . . . ?
C21 C16 C17 C18 1.8(6) . . . . ?
N1 C16 C17 C18 -177.8(4) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C17 C18 C19 C20 -1.3(9) . . . . ?
C18 C19 C20 C21 2.1(8) . . . . ?
C19 C20 C21 C16 -1.0(7) . . . . ?
C17 C16 C21 C20 -1.0(6) . . . . ?
N1 C16 C21 C20 178.7(4) . . . . ?
N2 C15 C22 C27 145.7(4) . . . . ?
N1 C15 C22 C27 -32.1(6) . . . . ?
N2 C15 C22 C23 -28.2(5) . . . . ?
N1 C15 C22 C23 154.0(4) . . . . ?
C27 C22 C23 C24 -0.5(6) . . . . ?
C15 C22 C23 C24 173.7(3) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 C26 1.3(6) . . . . ?
C23 C24 C25 C28 -178.7(3) . . . . ?
C24 C25 C26 C27 -2.0(6) . . . . ?
C28 C25 C26 C27 178.1(4) . . . . ?
C23 C22 C27 C26 -0.1(6) . . . . ?
C15 C22 C27 C26 -173.9(4) . . . . ?
C25 C26 C27 C22 1.4(7) . . . . ?
C24 C25 C28 C29 87.7(5) . . . . ?
C26 C25 C28 C29 -92.4(5) . . . . ?
C24 C25 C28 C41 -91.4(4) . . . . ?
C26 C25 C28 C41 88.5(5) . . . . ?
C41 C28 C29 C30 179.5(4) . . . . ?
C25 C28 C29 C30 0.5(6) . . . . ?
C41 C28 C29 C34 2.0(6) . . . . ?
C25 C28 C29 C34 -177.1(3) . . . . ?
C28 C29 C30 C31 -176.3(5) . . . . ?
C34 C29 C30 C31 1.3(7) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C30 C31 C32 C33 0.2(9) . . . . ?
C31 C32 C33 C34 -0.5(9) . . . . ?
C32 C33 C34 C35 177.6(5) . . . . ?
C32 C33 C34 C29 1.1(7) . . . . ?
C28 C29 C34 C35 -0.4(6) . . . . ?
C30 C29 C34 C35 -178.0(4) . . . . ?
C28 C29 C34 C33 176.2(4) . . . . ?
C30 C29 C34 C33 -1.5(6) . . . . ?
C33 C34 C35 C36 -178.0(4) . . . . ?
C29 C34 C35 C36 -1.6(6) . . . . ?
C33 C34 C35 C42 -8.9(9) . . . . ?
C29 C34 C35 C42 167.5(8) . . . . ?
C33 C34 C35 C42' 11.9(10) . . . . ?
C29 C34 C35 C42' -171.6(8) . . . . ?
C34 C35 C36 C37 -177.5(4) . . . . ?
C42 C35 C36 C37 12.9(9) . . . . ?
C42' C35 C36 C37 -7.5(10) . . . . ?
C34 C35 C36 C41 1.9(6) . . . . ?
C42 C35 C36 C41 -167.6(7) . . . . ?
C42' C35 C36 C41 171.9(8) . . . . ?
C35 C36 C37 C38 -179.7(4) . . . . ?
C41 C36 C37 C38 0.8(6) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C37 C38 C39 C40 -1.4(7) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C29 C28 C41 C40 179.3(4) . . . . ?
C25 C28 C41 C40 -1.6(5) . . . . ?
C29 C28 C41 C36 -1.7(5) . . . . ?
C25 C28 C41 C36 177.4(3) . . . . ?
C39 C40 C41 C28 -179.8(4) . . . . ?
C39 C40 C41 C36 1.2(6) . . . . ?
C35 C36 C41 C28 -0.3(6) . . . . ?
C37 C36 C41 C28 179.2(4) . . . . ?
C35 C36 C41 C40 178.8(4) . . . . ?
C37 C36 C41 C40 -1.8(5) . . . . ?
C36 C35 C42 C43 -107.0(14) . . . . ?
C34 C35 C42 C43 83.6(16) . . . . ?
C36 C35 C42 C47 68.8(16) . . . . ?
C34 C35 C42 C47 -100.6(14) . . . . ?
C47 C42 C43 C44 0(2) . . . . ?
C35 C42 C43 C44 175.4(11) . . . . ?
C42 C43 C44 C48 179.6(13) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C48 C44 C45 C51 3.0(16) . . . . ?
C43 C44 C45 C51 -176.7(10) . . . . ?
C48 C44 C45 C46 -179.5(10) . . . . ?
C43 C44 C45 C46 0.8(17) . . . . ?
C44 C45 C46 C47 0.2(17) . . . . ?
C51 C45 C46 C47 177.6(10) . . . . ?
C45 C46 C47 C42 -1.5(19) . . . . ?
C43 C42 C47 C46 2(2) . . . . ?
C35 C42 C47 C46 -174.2(11) . . . . ?
C45 C44 C48 C49 -0.2(14) . . . . ?
C43 C44 C48 C49 179.4(10) . . . . ?
C44 C48 C49 C50 -1.8(13) . . . . ?
C48 C49 C50 C51 1.0(16) . . . . ?
C49 C50 C51 C45 1.9(17) . . . . ?
C44 C45 C51 C50 -3.9(16) . . . . ?
C46 C45 C51 C50 178.8(11) . . . . ?
C36 C35 C42' C47' -99(2) . . . . ?
C34 C35 C42' C47' 71(3) . . . . ?
C36 C35 C42' C43' 82.5(19) . . . . ?
C34 C35 C42' C43' -107.4(18) . . . . ?
C47' C42' C43' C44' 4(3) . . . . ?
C35 C42' C43' C44' -177.0(15) . . . . ?
C42' C43' C44' C48' -178.4(19) . . . . ?
C42' C43' C44' C45' -3(3) . . . . ?
C48' C44' C45' C46' 176.9(14) . . . . ?
C43' C44' C45' C46' 1(2) . . . . ?
C48' C44' C45' C51' -7(2) . . . . ?
C43' C44' C45' C51' 177.2(13) . . . . ?
C44' C45' C46' C47' -1(2) . . . . ?
C51' C45' C46' C47' -177.4(14) . . . . ?
C45' C46' C47' C42' 3(3) . . . . ?
C43' C42' C47' C46' -4(3) . . . . ?
C35 C42' C47' C46' 177.2(17) . . . . ?
C45' C44' C48' C49' 6(2) . . . . ?
C43' C44' C48' C49' -178.7(14) . . . . ?
C44' C48' C49' C50' -4(2) . . . . ?
C48' C49' C50' C51' 3(2) . . . . ?
C49' C50' C51' C45' -4(2) . . . . ?
C44' C45' C51' C50' 6(2) . . . . ?
C46' C45' C51' C50' -177.7(13) . . . . ?

_refine_diff_density_max         0.193
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_luo_0508
_database_code_depnum_ccdc_archive 'CCDC 2281084'
loop_
_audit_author_name
_audit_author_address
PPIAnCz
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_audit_creation_date             2023-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H37 N3'
_chemical_formula_sum            'C59 H37 N3'
_chemical_formula_weight         787.91
_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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.72400(10)
_cell_length_b                   31.3240(6)
_cell_length_c                   34.0208(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8231.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    150.05(16)
_cell_measurement_theta_max      77.1070
_cell_measurement_theta_min      2.5790
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            28783
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.780
_diffrn_reflns_theta_min         2.598
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  26.00   0.75    0.90    --   45.39 -37.00  90.00   48
  2  ω     39.00  68.25   0.75    3.50    --  112.00 -61.00  60.00   39
  3  ω    -27.00  14.25   0.75    0.90    --   45.39 -21.00 132.00   55
  4  ω     41.00  66.50   0.75    3.50    --  112.00 -61.00 -30.00   34
  5  ω     39.00  64.50   0.75    3.50    --  112.00 -61.00 -90.00   34
  6  ω     88.00 174.25   0.75    3.50    --  112.00  21.00 -60.00  115
  7  ω     59.00 165.50   0.75    3.50    --  112.00 150.00 168.00  142
  8  ω    -21.00  32.25   0.75    0.90    --  -45.39  21.00 -60.00   71
  9  ω     72.00 105.00   0.75    3.50    --  112.00 -94.00  90.00   44
 10  ω    -61.00 -35.50   0.75    3.50    -- -100.00  61.00 -90.00   34
 11  ω    -53.00 -26.75   0.75    3.50    -- -100.00  45.00 -60.00   35
 12  ω    -52.00 -25.75   0.75    3.50    -- -100.00  45.00 120.00   35
 13  ω    -54.00 -28.50   0.75    3.50    -- -100.00  45.00 150.00   34
 14  ω   -166.00-128.50   0.75    3.50    -- -100.00-105.00   6.00   50
 15  ω   -114.00 -84.75   0.75    0.90    --  -45.39-179.00 -90.00   39
;
_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      0.0488033000
_diffrn_orient_matrix_UB_12      -0.0237474000
_diffrn_orient_matrix_UB_13      0.0380872000
_diffrn_orient_matrix_UB_21      0.0318447000
_diffrn_orient_matrix_UB_22      -0.0410823000
_diffrn_orient_matrix_UB_23      -0.0238004000
_diffrn_orient_matrix_UB_31      0.1907419000
_diffrn_orient_matrix_UB_32      0.0129340000
_diffrn_orient_matrix_UB_33      -0.0057804000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6653
_reflns_number_total             8280
_reflns_odcompleteness_completeness 98.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+4.4034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C30(H30), C34(H34), C23(H23), C37(H37), C38(H38), C27(H27),
 C51(H51), C29(H29), C20(H20), C42(H42), C17(H17), C18(H18), C28(H28), C50(H50),
  C15(H15), C14(H14), C49(H49), C22(H22), C48(H48), C45(H45), C11(H11),
 C43(H43), C21(H21), C58(H58), C44(H44), C8(H8), C2(H2), C54(H54), C10(H10),
 C9(H9), C5(H5), C3(H3), C4(H4), C57(H57), C56(H56), C55(H55)
;
_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
N2 N -0.16280(18) 0.58519(5) 0.62759(4) 0.0330(3) Uani 1 1 d . . . . .
N3 N -0.12065(19) 0.57647(5) 0.56297(5) 0.0363(4) Uani 1 1 d . . . . .
N1 N 1.3789(2) 0.28315(5) 0.62648(5) 0.0399(4) Uani 1 1 d . . . . .
C40 C -0.2704(2) 0.59943(6) 0.56925(6) 0.0338(4) Uani 1 1 d . . . . .
C33 C 0.3897(2) 0.49047(6) 0.61408(5) 0.0325(4) Uani 1 1 d . . . . .
C25 C 0.5421(2) 0.46149(6) 0.61799(5) 0.0321(4) Uani 1 1 d . . . . .
C53 C -0.3009(2) 0.60526(6) 0.60861(6) 0.0324(4) Uani 1 1 d . . . . .
C26 C 0.6521(2) 0.45505(6) 0.58553(5) 0.0330(4) Uani 1 1 d . . . . .
C31 C 0.7867(2) 0.42342(6) 0.58723(6) 0.0332(4) Uani 1 1 d . . . . .
C24 C 0.5696(2) 0.43846(6) 0.65304(5) 0.0331(4) Uani 1 1 d . . . . .
C32 C 0.8130(2) 0.40012(6) 0.62211(6) 0.0337(4) Uani 1 1 d . . . . .
C19 C 0.7064(2) 0.40745(6) 0.65510(6) 0.0339(4) Uani 1 1 d . . . . .
C41 C -0.3825(2) 0.61612(6) 0.53941(6) 0.0357(4) Uani 1 1 d . . . . .
C52 C -0.4495(2) 0.62799(6) 0.62325(6) 0.0329(4) Uani 1 1 d . . . . .
C36 C 0.0957(2) 0.54243(6) 0.60520(5) 0.0334(4) Uani 1 1 d . . . . .
C39 C -0.0601(2) 0.56836(6) 0.59817(6) 0.0338(4) Uani 1 1 d . . . . .
C16 C 0.9574(2) 0.36854(6) 0.62444(6) 0.0352(4) Uani 1 1 d . . . . .
C35 C 0.2251(2) 0.55332(6) 0.63189(6) 0.0352(4) Uani 1 1 d . . . . .
H35 H 0.213746 0.578385 0.647398 0.042 Uiso 1 1 calc R U . . .
C30 C 0.8896(2) 0.41618(6) 0.55285(6) 0.0375(4) Uani 1 1 d . . . . .
H30 H 0.977296 0.394926 0.553438 0.045 Uiso 1 1 calc R U . . .
C46 C -0.5300(2) 0.63907(6) 0.55208(6) 0.0364(4) Uani 1 1 d . . . . .
C59 C -0.1385(2) 0.57679(6) 0.66854(6) 0.0359(4) Uani 1 1 d . . . . .
C47 C -0.5639(2) 0.64472(6) 0.59401(6) 0.0358(4) Uani 1 1 d . . . . .
C34 C 0.3706(2) 0.52767(6) 0.63592(6) 0.0349(4) Uani 1 1 d . . . . .
H34 H 0.458768 0.535693 0.653931 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4628(2) 0.44407(6) 0.68699(6) 0.0379(4) Uani 1 1 d . . . . .
H23 H 0.371233 0.464292 0.686275 0.046 Uiso 1 1 calc R U . . .
C37 C 0.1152(2) 0.50561(6) 0.58293(6) 0.0357(4) Uani 1 1 d . . . . .
H37 H 0.028657 0.498030 0.564367 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2590(2) 0.47985(6) 0.58744(6) 0.0356(4) Uani 1 1 d . . . . .
H38 H 0.269192 0.454562 0.572201 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6355(2) 0.47944(7) 0.55009(6) 0.0379(4) Uani 1 1 d . . . . .
H27 H 0.551567 0.501574 0.548761 0.045 Uiso 1 1 calc R U . . .
C51 C -0.4876(2) 0.63444(6) 0.66310(6) 0.0375(4) Uani 1 1 d . . . . .
H51 H -0.412984 0.622803 0.682552 0.045 Uiso 1 1 calc R U . . .
C13 C 1.2350(2) 0.31167(6) 0.62662(6) 0.0376(4) Uani 1 1 d . . . . .
C12 C 1.4455(2) 0.26245(6) 0.59336(6) 0.0388(4) Uani 1 1 d . . . . .
C29 C 0.8643(2) 0.43905(7) 0.51944(6) 0.0410(5) Uani 1 1 d . . . . .
H29 H 0.932099 0.433247 0.496755 0.049 Uiso 1 1 calc R U . . .
C20 C 0.7278(2) 0.38361(7) 0.69057(6) 0.0404(4) Uani 1 1 d . . . . .
H20 H 0.816774 0.362748 0.692160 0.048 Uiso 1 1 calc R U . . .
C42 C -0.3475(3) 0.61090(7) 0.49929(6) 0.0414(4) Uani 1 1 d . . . . .
H42 H -0.249056 0.594924 0.491283 0.050 Uiso 1 1 calc R U . . .
C7 C 1.5938(2) 0.23940(6) 0.60463(7) 0.0425(5) Uani 1 1 d . . . . .
C17 C 0.9366(2) 0.32632(6) 0.61281(6) 0.0402(4) Uani 1 1 d . . . . .
H17 H 0.826609 0.316882 0.603849 0.048 Uiso 1 1 calc R U . . .
C18 C 1.0734(2) 0.29776(6) 0.61403(6) 0.0413(5) Uani 1 1 d . . . . .
H18 H 1.056816 0.268893 0.606328 0.050 Uiso 1 1 calc R U . . .
C1 C 1.4837(2) 0.27350(6) 0.65864(6) 0.0417(5) Uani 1 1 d . . . . .
C28 C 0.7372(2) 0.47154(7) 0.51840(6) 0.0419(5) Uani 1 1 d . . . . .
H28 H 0.722775 0.488046 0.495199 0.050 Uiso 1 1 calc R U . . .
C50 C -0.6311(3) 0.65734(7) 0.67457(6) 0.0426(5) Uani 1 1 d . . . . .
H50 H -0.654322 0.661685 0.701697 0.051 Uiso 1 1 calc R U . . .
C15 C 1.1196(2) 0.38153(6) 0.63786(6) 0.0416(5) Uani 1 1 d . . . . .
H15 H 1.135727 0.410094 0.646513 0.050 Uiso 1 1 calc R U . . .
C14 C 1.2578(2) 0.35326(6) 0.63871(6) 0.0420(5) Uani 1 1 d . . . . .
H14 H 1.368030 0.362570 0.647641 0.050 Uiso 1 1 calc R U . . .
C49 C -0.7416(3) 0.67402(7) 0.64642(7) 0.0455(5) Uani 1 1 d . . . . .
H49 H -0.839877 0.690081 0.654348 0.055 Uiso 1 1 calc R U . . .
C6 C 1.6176(2) 0.24632(6) 0.64610(7) 0.0429(5) Uani 1 1 d . . . . .
C22 C 0.4901(3) 0.42099(7) 0.72026(6) 0.0440(5) Uani 1 1 d . . . . .
H22 H 0.418604 0.425623 0.742584 0.053 Uiso 1 1 calc R U . . .
C48 C -0.7102(2) 0.66755(6) 0.60723(7) 0.0425(5) Uani 1 1 d . . . . .
H48 H -0.789139 0.678737 0.588451 0.051 Uiso 1 1 calc R U . . .
C45 C -0.6368(3) 0.65655(7) 0.52253(7) 0.0446(5) Uani 1 1 d . . . . .
H45 H -0.737392 0.672071 0.529896 0.054 Uiso 1 1 calc R U . . .
C11 C 1.3863(3) 0.26263(6) 0.55501(7) 0.0444(5) Uani 1 1 d . . . . .
H11 H 1.286720 0.278564 0.547693 0.053 Uiso 1 1 calc R U . . .
C43 C -0.4539(3) 0.62863(7) 0.47150(6) 0.0457(5) Uani 1 1 d . . . . .
H43 H -0.429038 0.625252 0.444335 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6232(3) 0.39025(7) 0.72200(6) 0.0442(5) Uani 1 1 d . . . . .
H21 H 0.639718 0.374091 0.745334 0.053 Uiso 1 1 calc R U . . .
C58 C -0.0777(3) 0.60877(8) 0.69297(6) 0.0488(5) Uani 1 1 d . . . . .
H58 H -0.057009 0.636584 0.682882 0.059 Uiso 1 1 calc R U . . .
C44 C -0.5989(3) 0.65164(7) 0.48345(7) 0.0475(5) Uani 1 1 d . . . . .
H44 H -0.672436 0.664106 0.464246 0.057 Uiso 1 1 calc R U . . .
C8 C 1.6820(3) 0.21558(7) 0.57626(8) 0.0515(6) Uani 1 1 d . . . . .
H8 H 1.782338 0.199754 0.583250 0.062 Uiso 1 1 calc R U . . .
C2 C 1.4655(3) 0.28531(7) 0.69769(7) 0.0507(5) Uani 1 1 d . . . . .
H2 H 1.374127 0.303547 0.705918 0.061 Uiso 1 1 calc R U . . .
C54 C -0.1697(3) 0.53640(8) 0.68280(7) 0.0508(5) Uani 1 1 d . . . . .
H54 H -0.210589 0.514433 0.665937 0.061 Uiso 1 1 calc R U . . .
C10 C 1.4771(3) 0.23879(7) 0.52763(7) 0.0514(5) Uani 1 1 d . . . . .
H10 H 1.439533 0.238497 0.501044 0.062 Uiso 1 1 calc R U . . .
C9 C 1.6229(3) 0.21519(7) 0.53837(8) 0.0560(6) Uani 1 1 d . . . . .
H9 H 1.681756 0.198672 0.519133 0.067 Uiso 1 1 calc R U . . .
C5 C 1.7374(3) 0.23117(8) 0.67359(8) 0.0569(6) Uani 1 1 d . . . . .
H5 H 1.829956 0.213192 0.665572 0.068 Uiso 1 1 calc R U . . .
C3 C 1.5852(3) 0.26955(8) 0.72427(8) 0.0600(6) Uani 1 1 d . . . . .
H3 H 1.575844 0.277195 0.751209 0.072 Uiso 1 1 calc R U . . .
C4 C 1.7195(3) 0.24263(9) 0.71232(8) 0.0639(7) Uani 1 1 d . . . . .
H4 H 1.799327 0.232130 0.731234 0.077 Uiso 1 1 calc R U . . .
C57 C -0.0478(3) 0.60000(12) 0.73174(8) 0.0723(9) Uani 1 1 d . . . . .
H57 H -0.004943 0.621830 0.748507 0.087 Uiso 1 1 calc R U . . .
C56 C -0.0788(4) 0.56028(14) 0.74669(8) 0.0863(11) Uani 1 1 d . . . . .
H56 H -0.058208 0.554631 0.773720 0.104 Uiso 1 1 calc R U . . .
C55 C -0.1399(4) 0.52845(11) 0.72251(9) 0.0781(9) Uani 1 1 d . . . . .
H55 H -0.161849 0.500854 0.732971 0.094 Uiso 1 1 calc R U . . .


_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
N2 C53 1.397(2) . ?
N2 C39 1.382(2) . ?
N2 C59 1.430(2) . ?
N3 C40 1.379(2) . ?
N3 C39 1.311(2) . ?
N1 C13 1.426(2) . ?
N1 C12 1.398(3) . ?
N1 C1 1.394(3) . ?
C40 C53 1.372(3) . ?
C40 C41 1.433(3) . ?
C33 C25 1.493(2) . ?
C33 C34 1.390(3) . ?
C33 C38 1.396(3) . ?
C25 C26 1.408(3) . ?
C25 C24 1.410(3) . ?
C53 C52 1.439(2) . ?
C26 C31 1.437(3) . ?
C26 C27 1.433(3) . ?
C31 C32 1.408(3) . ?
C31 C30 1.432(3) . ?
C24 C19 1.437(3) . ?
C24 C23 1.430(3) . ?
C32 C19 1.411(3) . ?
C32 C16 1.493(3) . ?
C19 C20 1.429(3) . ?
C41 C46 1.415(3) . ?
C41 C42 1.401(3) . ?
C52 C47 1.430(3) . ?
C52 C51 1.402(3) . ?
C36 C39 1.472(2) . ?
C36 C35 1.393(3) . ?
C36 C37 1.388(3) . ?
C16 C17 1.390(3) . ?
C16 C15 1.394(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.358(3) . ?
C46 C47 1.461(3) . ?
C46 C45 1.411(3) . ?
C59 C58 1.384(3) . ?
C59 C54 1.376(3) . ?
C47 C48 1.411(3) . ?
C34 H34 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.360(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(3) . ?
C38 H38 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.357(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.377(3) . ?
C13 C18 1.390(3) . ?
C13 C14 1.378(3) . ?
C12 C7 1.407(3) . ?
C12 C11 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.415(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.356(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(3) . ?
C7 C6 1.439(3) . ?
C7 C8 1.397(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C1 C6 1.406(3) . ?
C1 C2 1.386(3) . ?
C28 H28 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.370(3) . ?
C6 C5 1.399(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.410(3) . ?
C48 H48 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.370(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(3) . ?
C21 H21 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.367(3) . ?
C44 H44 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.368(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.396(3) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.373(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) . ?
C4 H4 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.365(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.376(5) . ?
C55 H55 0.9500 . ?

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
C53 N2 C59 129.32(15) . . ?
C39 N2 C53 105.98(15) . . ?
C39 N2 C59 124.06(15) . . ?
C39 N3 C40 105.01(15) . . ?
C12 N1 C13 125.44(17) . . ?
C1 N1 C13 125.86(17) . . ?
C1 N1 C12 108.57(16) . . ?
N3 C40 C41 125.98(17) . . ?
C53 C40 N3 111.41(16) . . ?
C53 C40 C41 122.60(16) . . ?
C34 C33 C25 123.07(16) . . ?
C34 C33 C38 118.04(16) . . ?
C38 C33 C25 118.88(16) . . ?
C26 C25 C33 119.56(16) . . ?
C26 C25 C24 119.93(16) . . ?
C24 C25 C33 120.38(16) . . ?
N2 C53 C52 132.18(17) . . ?
C40 C53 N2 105.08(15) . . ?
C40 C53 C52 122.74(16) . . ?
C25 C26 C31 120.26(17) . . ?
C25 C26 C27 121.95(16) . . ?
C27 C26 C31 117.79(17) . . ?
C32 C31 C26 119.70(17) . . ?
C32 C31 C30 121.75(17) . . ?
C30 C31 C26 118.54(17) . . ?
C25 C24 C19 119.87(16) . . ?
C25 C24 C23 122.22(17) . . ?
C23 C24 C19 117.90(17) . . ?
C31 C32 C19 120.13(16) . . ?
C31 C32 C16 119.74(16) . . ?
C19 C32 C16 120.11(17) . . ?
C32 C19 C24 120.03(17) . . ?
C32 C19 C20 121.30(17) . . ?
C20 C19 C24 118.64(17) . . ?
C46 C41 C40 117.16(17) . . ?
C42 C41 C40 122.05(17) . . ?
C42 C41 C46 120.77(18) . . ?
C47 C52 C53 115.66(17) . . ?
C51 C52 C53 124.99(17) . . ?
C51 C52 C47 119.35(16) . . ?
C35 C36 C39 123.89(17) . . ?
C37 C36 C39 117.30(16) . . ?
C37 C36 C35 118.79(16) . . ?
N2 C39 C36 124.23(17) . . ?
N3 C39 N2 112.53(16) . . ?
N3 C39 C36 123.19(17) . . ?
C17 C16 C32 121.93(17) . . ?
C17 C16 C15 118.35(17) . . ?
C15 C16 C32 119.70(17) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.22(17) . . ?
C34 C35 H35 119.9 . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.36(18) . . ?
C29 C30 H30 119.3 . . ?
C41 C46 C47 120.19(17) . . ?
C45 C46 C41 116.82(19) . . ?
C45 C46 C47 122.98(18) . . ?
C58 C59 N2 119.75(19) . . ?
C54 C59 N2 119.32(19) . . ?
C54 C59 C58 120.9(2) . . ?
C52 C47 C46 121.63(16) . . ?
C48 C47 C52 117.33(18) . . ?
C48 C47 C46 121.04(18) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.21(17) . . ?
C35 C34 H34 119.4 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.19(18) . . ?
C22 C23 H23 119.4 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.79(17) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 120.93(17) . . ?
C37 C38 H38 119.5 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.29(18) . . ?
C28 C27 H27 119.4 . . ?
C52 C51 H51 119.4 . . ?
C50 C51 C52 121.20(19) . . ?
C50 C51 H51 119.4 . . ?
C18 C13 N1 120.18(17) . . ?
C14 C13 N1 119.60(17) . . ?
C14 C13 C18 120.22(17) . . ?
N1 C12 C7 108.53(18) . . ?
C11 C12 N1 129.56(18) . . ?
C11 C12 C7 121.90(19) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.01(18) . . ?
C28 C29 H29 120.0 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.13(19) . . ?
C21 C20 H20 119.4 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(2) . . ?
C43 C42 H42 119.7 . . ?
C12 C7 C6 107.09(18) . . ?
C8 C7 C12 118.9(2) . . ?
C8 C7 C6 134.05(19) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.21(18) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.45(18) . . ?
C17 C18 H18 120.3 . . ?
N1 C1 C6 108.68(19) . . ?
C2 C1 N1 129.45(19) . . ?
C2 C1 C6 121.80(19) . . ?
C27 C28 C29 120.89(19) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C51 C50 H50 120.1 . . ?
C51 C50 C49 119.8(2) . . ?
C49 C50 H50 120.1 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.79(18) . . ?
C14 C15 H15 119.6 . . ?
C13 C14 C15 119.95(18) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.55(18) . . ?
C48 C49 H49 119.7 . . ?
C1 C6 C7 107.13(17) . . ?
C5 C6 C7 133.5(2) . . ?
C5 C6 C1 119.3(2) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.73(19) . . ?
C21 C22 H22 119.6 . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.77(19) . . ?
C49 C48 H48 119.1 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.5(2) . . ?
C44 C45 H45 119.2 . . ?
C12 C11 H11 121.1 . . ?
C12 C11 C10 117.7(2) . . ?
C10 C11 H11 121.1 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(2) . . ?
C44 C43 H43 120.3 . . ?
C20 C21 C22 120.39(19) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C59 C58 H58 120.3 . . ?
C57 C58 C59 119.4(3) . . ?
C57 C58 H58 120.3 . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 H2 121.2 . . ?
C59 C54 H54 120.7 . . ?
C59 C54 C55 118.5(3) . . ?
C55 C54 H54 120.7 . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C9 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.5 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C58 C57 H57 119.6 . . ?
C56 C57 C58 120.9(3) . . ?
C56 C57 H57 119.6 . . ?
C57 C56 H56 120.1 . . ?
C57 C56 C55 119.9(3) . . ?
C55 C56 H56 120.1 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C53 C52 C47 179.33(18) . . . . ?
N2 C53 C52 C51 -0.8(3) . . . . ?
N2 C59 C58 C57 -177.23(19) . . . . ?
N2 C59 C54 C55 177.93(19) . . . . ?
N3 C40 C53 N2 0.4(2) . . . . ?
N3 C40 C53 C52 -179.62(16) . . . . ?
N3 C40 C41 C46 -179.72(17) . . . . ?
N3 C40 C41 C42 -0.9(3) . . . . ?
N1 C13 C18 C17 -177.35(19) . . . . ?
N1 C13 C14 C15 178.14(19) . . . . ?
N1 C12 C7 C6 0.1(2) . . . . ?
N1 C12 C7 C8 179.27(18) . . . . ?
N1 C12 C11 C10 -179.53(19) . . . . ?
N1 C1 C6 C7 0.4(2) . . . . ?
N1 C1 C6 C5 -178.17(18) . . . . ?
N1 C1 C2 C3 177.1(2) . . . . ?
C40 N3 C39 N2 -0.4(2) . . . . ?
C40 N3 C39 C36 176.97(17) . . . . ?
C40 C53 C52 C47 -0.6(3) . . . . ?
C40 C53 C52 C51 179.31(18) . . . . ?
C40 C41 C46 C47 -0.4(3) . . . . ?
C40 C41 C46 C45 178.06(17) . . . . ?
C40 C41 C42 C43 -177.53(19) . . . . ?
C33 C25 C26 C31 -172.42(16) . . . . ?
C33 C25 C26 C27 7.9(3) . . . . ?
C33 C25 C24 C19 173.71(16) . . . . ?
C33 C25 C24 C23 -4.9(3) . . . . ?
C25 C33 C34 C35 -178.77(18) . . . . ?
C25 C33 C38 C37 179.73(17) . . . . ?
C25 C26 C31 C32 -2.7(3) . . . . ?
C25 C26 C31 C30 176.56(17) . . . . ?
C25 C26 C27 C28 -176.92(19) . . . . ?
C25 C24 C19 C32 0.1(3) . . . . ?
C25 C24 C19 C20 -178.01(17) . . . . ?
C25 C24 C23 C22 178.90(18) . . . . ?
C53 N2 C39 N3 0.6(2) . . . . ?
C53 N2 C39 C36 -176.66(17) . . . . ?
C53 N2 C59 C58 -81.1(2) . . . . ?
C53 N2 C59 C54 101.4(2) . . . . ?
C53 C40 C41 C46 -0.5(3) . . . . ?
C53 C40 C41 C42 178.31(18) . . . . ?
C53 C52 C47 C46 -0.3(3) . . . . ?
C53 C52 C47 C48 -179.45(17) . . . . ?
C53 C52 C51 C50 178.73(18) . . . . ?
C26 C25 C24 C19 -2.0(3) . . . . ?
C26 C25 C24 C23 179.39(17) . . . . ?
C26 C31 C32 C19 0.7(3) . . . . ?
C26 C31 C32 C16 -177.48(16) . . . . ?
C26 C31 C30 C29 1.3(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C31 C26 C27 C28 3.4(3) . . . . ?
C31 C32 C19 C24 0.6(3) . . . . ?
C31 C32 C19 C20 178.60(17) . . . . ?
C31 C32 C16 C17 -88.0(2) . . . . ?
C31 C32 C16 C15 90.6(2) . . . . ?
C31 C30 C29 C28 1.6(3) . . . . ?
C24 C25 C26 C31 3.4(3) . . . . ?
C24 C25 C26 C27 -176.36(17) . . . . ?
C24 C19 C20 C21 -0.8(3) . . . . ?
C24 C23 C22 C21 -1.0(3) . . . . ?
C32 C31 C30 C29 -179.41(18) . . . . ?
C32 C19 C20 C21 -178.89(19) . . . . ?
C32 C16 C17 C18 178.00(19) . . . . ?
C32 C16 C15 C14 -177.24(19) . . . . ?
C19 C24 C23 C22 0.3(3) . . . . ?
C19 C32 C16 C17 93.8(2) . . . . ?
C19 C32 C16 C15 -87.6(2) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C41 C40 C53 N2 -178.91(17) . . . . ?
C41 C40 C53 C52 1.0(3) . . . . ?
C41 C46 C47 C52 0.8(3) . . . . ?
C41 C46 C47 C48 179.94(17) . . . . ?
C41 C46 C45 C44 -0.3(3) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C52 C47 C48 C49 0.7(3) . . . . ?
C52 C51 C50 C49 0.7(3) . . . . ?
C36 C35 C34 C33 -1.0(3) . . . . ?
C36 C37 C38 C33 -0.9(3) . . . . ?
C39 N2 C53 C40 -0.62(19) . . . . ?
C39 N2 C53 C52 179.44(19) . . . . ?
C39 N2 C59 C58 109.4(2) . . . . ?
C39 N2 C59 C54 -68.1(2) . . . . ?
C39 N3 C40 C53 -0.1(2) . . . . ?
C39 N3 C40 C41 179.26(18) . . . . ?
C39 C36 C35 C34 -178.12(18) . . . . ?
C39 C36 C37 C38 179.18(18) . . . . ?
C16 C32 C19 C24 178.78(16) . . . . ?
C16 C32 C19 C20 -3.2(3) . . . . ?
C16 C17 C18 C13 -0.9(3) . . . . ?
C16 C15 C14 C13 -0.7(3) . . . . ?
C35 C36 C39 N2 -47.1(3) . . . . ?
C35 C36 C39 N3 135.9(2) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C30 C31 C32 C19 -178.52(17) . . . . ?
C30 C31 C32 C16 3.3(3) . . . . ?
C30 C29 C28 C27 -2.0(3) . . . . ?
C46 C41 C42 C43 1.2(3) . . . . ?
C46 C47 C48 C49 -178.40(19) . . . . ?
C46 C45 C44 C43 0.8(3) . . . . ?
C59 N2 C53 C40 -171.55(18) . . . . ?
C59 N2 C53 C52 8.5(3) . . . . ?
C59 N2 C39 N3 172.17(17) . . . . ?
C59 N2 C39 C36 -5.1(3) . . . . ?
C59 C58 C57 C56 -0.7(4) . . . . ?
C59 C54 C55 C56 -0.7(4) . . . . ?
C47 C52 C51 C50 -1.4(3) . . . . ?
C47 C46 C45 C44 178.19(19) . . . . ?
C34 C33 C25 C26 -117.3(2) . . . . ?
C34 C33 C25 C24 66.9(2) . . . . ?
C34 C33 C38 C37 0.1(3) . . . . ?
C23 C24 C19 C32 178.69(17) . . . . ?
C23 C24 C19 C20 0.6(3) . . . . ?
C23 C22 C21 C20 0.8(3) . . . . ?
C37 C36 C39 N2 134.71(19) . . . . ?
C37 C36 C39 N3 -42.3(3) . . . . ?
C37 C36 C35 C34 0.1(3) . . . . ?
C38 C33 C25 C26 63.0(2) . . . . ?
C38 C33 C25 C24 -112.7(2) . . . . ?
C38 C33 C34 C35 0.9(3) . . . . ?
C27 C26 C31 C32 177.02(17) . . . . ?
C27 C26 C31 C30 -3.7(3) . . . . ?
C51 C52 C47 C46 179.76(17) . . . . ?
C51 C52 C47 C48 0.6(3) . . . . ?
C51 C50 C49 C48 0.7(3) . . . . ?
C13 N1 C12 C7 176.11(17) . . . . ?
C13 N1 C12 C11 -3.7(3) . . . . ?
C13 N1 C1 C6 -176.27(18) . . . . ?
C13 N1 C1 C2 6.7(3) . . . . ?
C12 N1 C13 C18 59.8(3) . . . . ?
C12 N1 C13 C14 -119.2(2) . . . . ?
C12 N1 C1 C6 -0.3(2) . . . . ?
C12 N1 C1 C2 -177.3(2) . . . . ?
C12 C7 C6 C1 -0.3(2) . . . . ?
C12 C7 C6 C5 177.9(2) . . . . ?
C12 C7 C8 C9 0.1(3) . . . . ?
C12 C11 C10 C9 0.3(3) . . . . ?
C42 C41 C46 C47 -179.24(17) . . . . ?
C42 C41 C46 C45 -0.7(3) . . . . ?
C42 C43 C44 C45 -0.4(3) . . . . ?
C7 C12 C11 C10 0.7(3) . . . . ?
C7 C6 C5 C4 -176.9(2) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C17 C16 C15 C14 1.4(3) . . . . ?
C18 C13 C14 C15 -0.9(3) . . . . ?
C1 N1 C13 C18 -124.9(2) . . . . ?
C1 N1 C13 C14 56.1(3) . . . . ?
C1 N1 C12 C7 0.1(2) . . . . ?
C1 N1 C12 C11 -179.7(2) . . . . ?
C1 C6 C5 C4 1.1(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C50 C49 C48 C47 -1.4(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
C6 C7 C8 C9 179.0(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C5 C4 C3 -0.9(4) . . . . ?
C45 C46 C47 C52 -177.56(18) . . . . ?
C45 C46 C47 C48 1.5(3) . . . . ?
C11 C12 C7 C6 179.95(18) . . . . ?
C11 C12 C7 C8 -0.9(3) . . . . ?
C11 C10 C9 C8 -1.2(3) . . . . ?
C58 C59 C54 C55 0.4(3) . . . . ?
C58 C57 C56 C55 0.4(4) . . . . ?
C8 C7 C6 C1 -179.3(2) . . . . ?
C8 C7 C6 C5 -1.0(4) . . . . ?
C2 C1 C6 C7 177.64(19) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C54 C59 C58 C57 0.2(3) . . . . ?
C57 C56 C55 C54 0.3(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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.756
####################################################################### 
# 
# 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_luoqiao_9_auto
_database_code_depnum_ccdc_archive 'CCDC 2281085'
loop_
_audit_author_name
_audit_author_address
PPIAnp
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H30 N2'
_chemical_formula_sum            'C47 H30 N2'
_chemical_formula_weight         622.73
_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 0.0033 0.0016 '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 0.0061 0.0033 '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                   9.3045(2)
_cell_length_b                   9.6364(2)
_cell_length_c                   18.4321(4)
_cell_angle_alpha                88.296(2)
_cell_angle_beta                 84.490(2)
_cell_angle_gamma                74.167(2)
_cell_volume                     1582.60(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15835
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      31.1670
_cell_measurement_theta_min      2.2320
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.77a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.775
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  75.00   0.50    0.19    --    3.82  37.00  60.00  166
  2  ω    -11.00  75.00   0.50    0.19    --    3.82  57.00 -60.00  172
  3  ω     -3.00  39.00   0.50    0.19    --    3.82  37.00-150.00   84
  4  ω      6.00  33.00   0.50    0.19    --    3.82 -91.00  -0.00   54
  5  ω    -17.00  35.00   0.50    0.19    --    3.82 -99.00 -90.00  104
  6  ω    -17.00  36.00   0.50    0.19    --    3.82 -99.00 120.00  106
  7  ω    -18.00  20.00   0.50    0.19    --   -6.56 -91.00  -0.00   76
  8  ω    -36.00  25.00   0.50    0.19    --   -6.56  91.00 113.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0564952000
_diffrn_orient_matrix_UB_12      0.0465265000
_diffrn_orient_matrix_UB_13      -0.0193960000
_diffrn_orient_matrix_UB_21      0.0187654000
_diffrn_orient_matrix_UB_22      -0.0489869000
_diffrn_orient_matrix_UB_23      -0.0296033000
_diffrn_orient_matrix_UB_31      -0.0527996000
_diffrn_orient_matrix_UB_32      -0.0359057000
_diffrn_orient_matrix_UB_33      0.0155590000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6603
_reflns_number_total             7974
_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 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0035(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+0.2612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C28(H28), C25(H25), C14(H14), C15(H15), C26(H26), C7(H7),
 C29(H29), C13(H13), C9(H9), C42(H42), C19(H19), C35(H35), C23(H23), C45(H45),
 C32(H32), C49(H49), C8(H8), C33(H33), C22(H22), C48(H48), C34(H34), C41(H41),
 C39(H39), C47(H47), C46(H46), C21(H21), C40(H40), C20(H20)
;
_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
N1 N 0.65067(10) 0.44958(9) 0.88608(5) 0.01802(18) Uani 1 1 d . . . . .
N3 N 0.57348(10) 0.69096(9) 0.89532(5) 0.01931(19) Uani 1 1 d . . . . .
C4 C 0.66456(11) 0.63520(11) 0.94936(5) 0.0176(2) Uani 1 1 d . . . . .
C17 C 0.71321(11) 0.48680(11) 0.94604(5) 0.0177(2) Uani 1 1 d . . . . .
C24 C 0.47387(11) 0.59594(11) 0.79616(5) 0.0179(2) Uani 1 1 d . . . . .
C16 C 0.80436(11) 0.40089(11) 0.99880(5) 0.0178(2) Uani 1 1 d . . . . .
C2 C 0.56665(11) 0.57831(11) 0.85808(5) 0.0181(2) Uani 1 1 d . . . . .
C11 C 0.84651(11) 0.47885(11) 1.05385(5) 0.0178(2) Uani 1 1 d . . . . .
C10 C 0.79513(11) 0.63645(11) 1.05734(5) 0.0179(2) Uani 1 1 d . . . . .
C18 C 0.69382(12) 0.31162(11) 0.85055(5) 0.0178(2) Uani 1 1 d . . . . .
C30 C 0.19006(12) 0.68897(11) 0.61892(5) 0.0186(2) Uani 1 1 d . . . . .
C5 C 0.70731(11) 0.71533(11) 1.00384(5) 0.0176(2) Uani 1 1 d . . . . .
C36 C 0.15248(12) 0.74897(11) 0.49004(5) 0.0193(2) Uani 1 1 d . . . . .
C6 C 0.66225(12) 0.86652(11) 1.00497(6) 0.0202(2) Uani 1 1 d . . . . .
H6 H 0.606444 0.917970 0.967418 0.024 Uiso 1 1 calc R U . . .
C12 C 0.94147(12) 0.39940(12) 1.10446(6) 0.0217(2) Uani 1 1 d . . . . .
H12 H 0.973895 0.449571 1.140469 0.026 Uiso 1 1 calc R U . . .
C27 C 0.28886(11) 0.65675(11) 0.67992(5) 0.0185(2) Uani 1 1 d . . . . .
C43 C 0.03624(12) 0.69843(11) 0.63261(5) 0.0184(2) Uani 1 1 d . . . . .
C37 C -0.00048(12) 0.75450(11) 0.50336(6) 0.0195(2) Uani 1 1 d . . . . .
C28 C 0.39986(13) 0.52738(12) 0.68321(6) 0.0223(2) Uani 1 1 d . . . . .
H28 H 0.413381 0.458354 0.645654 0.027 Uiso 1 1 calc R U . . .
C31 C 0.24957(12) 0.71309(11) 0.54802(6) 0.0189(2) Uani 1 1 d . . . . .
C44 C -0.09803(12) 0.78442(11) 0.44170(5) 0.0196(2) Uani 1 1 d . . . . .
C25 C 0.36280(12) 0.72615(12) 0.79263(6) 0.0222(2) Uani 1 1 d . . . . .
H25 H 0.349401 0.795634 0.829951 0.027 Uiso 1 1 calc R U . . .
C38 C -0.06011(12) 0.73088(11) 0.57416(6) 0.0198(2) Uani 1 1 d . . . . .
C14 C 0.94115(13) 0.17569(12) 1.05129(6) 0.0233(2) Uani 1 1 d . . . . .
H14 H 0.970838 0.073222 1.051571 0.028 Uiso 1 1 calc R U . . .
C15 C 0.85131(12) 0.24903(12) 0.99948(6) 0.0221(2) Uani 1 1 d . . . . .
H15 H 0.820742 0.196545 0.963833 0.027 Uiso 1 1 calc R U . . .
C26 C 0.27183(12) 0.75607(12) 0.73587(6) 0.0220(2) Uani 1 1 d . . . . .
H26 H 0.196759 0.845398 0.734938 0.026 Uiso 1 1 calc R U . . .
C7 C 0.69810(12) 0.94111(12) 1.05996(6) 0.0228(2) Uani 1 1 d . . . . .
H7 H 0.667265 1.043559 1.060540 0.027 Uiso 1 1 calc R U . . .
C29 C 0.49162(13) 0.49642(12) 0.74007(6) 0.0226(2) Uani 1 1 d . . . . .
H29 H 0.566818 0.407151 0.740846 0.027 Uiso 1 1 calc R U . . .
C13 C 0.98847(13) 0.25135(12) 1.10318(6) 0.0242(2) Uani 1 1 d . . . . .
H13 H 1.053295 0.200580 1.137711 0.029 Uiso 1 1 calc R U . . .
C9 C 0.82786(13) 0.71646(12) 1.11354(6) 0.0232(2) Uani 1 1 d . . . . .
H9 H 0.884141 0.666608 1.151310 0.028 Uiso 1 1 calc R U . . .
C42 C -0.02806(13) 0.67200(12) 0.70347(6) 0.0220(2) Uani 1 1 d . . . . .
H42 H 0.034305 0.649489 0.742466 0.026 Uiso 1 1 calc R U . . .
C19 C 0.60325(13) 0.21914(12) 0.85943(6) 0.0253(2) Uani 1 1 d . . . . .
H19 H 0.512368 0.244454 0.890343 0.030 Uiso 1 1 calc R U . . .
C35 C 0.21422(13) 0.78516(13) 0.42011(6) 0.0244(2) Uani 1 1 d . . . . .
H35 H 0.151298 0.810059 0.381414 0.029 Uiso 1 1 calc R U . . .
C23 C 0.82719(12) 0.27543(12) 0.80580(6) 0.0231(2) Uani 1 1 d . . . . .
H23 H 0.888498 0.340036 0.799995 0.028 Uiso 1 1 calc R U . . .
C45 C -0.20532(13) 0.91570(12) 0.43571(6) 0.0259(2) Uani 1 1 d . . . . .
H45 H -0.218462 0.987730 0.471705 0.031 Uiso 1 1 calc R U . . .
C32 C 0.40414(12) 0.70889(12) 0.53157(6) 0.0234(2) Uani 1 1 d . . . . .
H32 H 0.470871 0.681129 0.568593 0.028 Uiso 1 1 calc R U . . .
C49 C -0.08092(13) 0.67988(12) 0.38835(6) 0.0245(2) Uani 1 1 d . . . . .
H49 H -0.008108 0.589624 0.391695 0.029 Uiso 1 1 calc R U . . .
C8 C 0.78036(13) 0.86451(12) 1.11496(6) 0.0253(2) Uani 1 1 d . . . . .
H8 H 0.803621 0.915274 1.153638 0.030 Uiso 1 1 calc R U . . .
C33 C 0.45782(13) 0.74360(13) 0.46437(6) 0.0265(2) Uani 1 1 d . . . . .
H33 H 0.560880 0.740411 0.455056 0.032 Uiso 1 1 calc R U . . .
C22 C 0.87035(13) 0.14446(13) 0.76965(6) 0.0286(3) Uani 1 1 d . . . . .
H22 H 0.962061 0.118449 0.739381 0.034 Uiso 1 1 calc R U . . .
C48 C -0.17015(14) 0.70732(14) 0.33023(6) 0.0275(3) Uani 1 1 d . . . . .
H48 H -0.158228 0.635350 0.294319 0.033 Uiso 1 1 calc R U . . .
C34 C 0.36066(13) 0.78467(14) 0.40790(6) 0.0271(2) Uani 1 1 d . . . . .
H34 H 0.398215 0.811866 0.361471 0.032 Uiso 1 1 calc R U . . .
C41 C -0.17591(13) 0.67815(13) 0.71666(6) 0.0261(2) Uani 1 1 d . . . . .
H41 H -0.215421 0.659692 0.764305 0.031 Uiso 1 1 calc R U . . .
C39 C -0.21499(13) 0.73638(14) 0.59078(6) 0.0278(3) Uani 1 1 d . . . . .
H39 H -0.280137 0.757544 0.552876 0.033 Uiso 1 1 calc R U . . .
C47 C -0.27562(13) 0.83816(14) 0.32444(6) 0.0289(3) Uani 1 1 d . . . . .
H47 H -0.335547 0.856773 0.284459 0.035 Uiso 1 1 calc R U . . .
C46 C -0.29366(14) 0.94230(14) 0.37728(7) 0.0304(3) Uani 1 1 d . . . . .
H46 H -0.366668 1.032345 0.373653 0.036 Uiso 1 1 calc R U . . .
C21 C 0.77967(15) 0.05164(13) 0.77772(7) 0.0320(3) Uani 1 1 d . . . . .
H21 H 0.808618 -0.037617 0.752453 0.038 Uiso 1 1 calc R U . . .
C40 C -0.27140(13) 0.71217(15) 0.65923(7) 0.0303(3) Uani 1 1 d . . . . .
H40 H -0.375051 0.718005 0.668752 0.036 Uiso 1 1 calc R U . . .
C20 C 0.64687(16) 0.08845(13) 0.82250(7) 0.0320(3) Uani 1 1 d . . . . .
H20 H 0.585244 0.024108 0.828030 0.038 Uiso 1 1 calc R U . . .


_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
N1 C17 1.3962(12) . ?
N1 C2 1.3880(13) . ?
N1 C18 1.4379(13) . ?
N3 C4 1.3715(12) . ?
N3 C2 1.3206(13) . ?
C4 C17 1.3785(14) . ?
C4 C5 1.4329(13) . ?
C17 C16 1.4415(14) . ?
C24 C2 1.4746(13) . ?
C24 C25 1.3954(15) . ?
C24 C29 1.3984(14) . ?
C16 C11 1.4249(14) . ?
C16 C15 1.4084(14) . ?
C11 C10 1.4638(14) . ?
C11 C12 1.4085(14) . ?
C10 C5 1.4104(14) . ?
C10 C9 1.4130(14) . ?
C18 C19 1.3805(15) . ?
C18 C23 1.3878(15) . ?
C30 C27 1.4925(13) . ?
C30 C43 1.4075(15) . ?
C30 C31 1.4077(15) . ?
C5 C6 1.4020(14) . ?
C36 C37 1.4075(15) . ?
C36 C31 1.4391(13) . ?
C36 C35 1.4329(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.3764(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.3736(16) . ?
C27 C28 1.3891(15) . ?
C27 C26 1.3961(14) . ?
C43 C38 1.4404(13) . ?
C43 C42 1.4291(15) . ?
C37 C44 1.4948(13) . ?
C37 C38 1.4052(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.3894(14) . ?
C31 C32 1.4309(15) . ?
C44 C45 1.3902(16) . ?
C44 C49 1.3958(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.3831(14) . ?
C38 C39 1.4310(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3787(14) . ?
C14 C13 1.3921(16) . ?
C15 H15 0.9500 . ?
C26 H26 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.3981(15) . ?
C29 H29 0.9500 . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.3738(16) . ?
C42 H42 0.9500 . ?
C42 C41 1.3591(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3904(16) . ?
C35 H35 0.9500 . ?
C35 C34 1.3583(16) . ?
C23 H23 0.9500 . ?
C23 C22 1.3857(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.3927(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.3578(16) . ?
C49 H49 0.9500 . ?
C49 C48 1.3933(15) . ?
C8 H8 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.4206(16) . ?
C22 H22 0.9500 . ?
C22 C21 1.3834(18) . ?
C48 H48 0.9500 . ?
C48 C47 1.3788(18) . ?
C34 H34 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.4207(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.3580(17) . ?
C47 H47 0.9500 . ?
C47 C46 1.3853(18) . ?
C46 H46 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.3844(19) . ?
C40 H40 0.9500 . ?
C20 H20 0.9500 . ?

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
C17 N1 C18 126.11(8) . . ?
C2 N1 C17 106.07(8) . . ?
C2 N1 C18 126.25(8) . . ?
C2 N3 C4 105.34(8) . . ?
N3 C4 C17 111.43(9) . . ?
N3 C4 C5 126.51(9) . . ?
C17 C4 C5 122.06(9) . . ?
N1 C17 C16 132.14(9) . . ?
C4 C17 N1 105.15(9) . . ?
C4 C17 C16 122.66(9) . . ?
C25 C24 C2 116.31(9) . . ?
C25 C24 C29 117.96(9) . . ?
C29 C24 C2 125.69(9) . . ?
C11 C16 C17 115.95(9) . . ?
C15 C16 C17 124.71(9) . . ?
C15 C16 C11 119.34(9) . . ?
N1 C2 C24 126.94(9) . . ?
N3 C2 N1 112.00(9) . . ?
N3 C2 C24 121.03(9) . . ?
C16 C11 C10 121.39(9) . . ?
C12 C11 C16 117.80(9) . . ?
C12 C11 C10 120.81(9) . . ?
C5 C10 C11 120.28(9) . . ?
C5 C10 C9 116.92(9) . . ?
C9 C10 C11 122.79(9) . . ?
C19 C18 N1 120.84(10) . . ?
C19 C18 C23 120.94(10) . . ?
C23 C18 N1 118.21(9) . . ?
C43 C30 C27 119.92(9) . . ?
C43 C30 C31 119.86(9) . . ?
C31 C30 C27 120.20(9) . . ?
C10 C5 C4 117.54(9) . . ?
C6 C5 C4 121.62(9) . . ?
C6 C5 C10 120.84(9) . . ?
C37 C36 C31 120.23(9) . . ?
C37 C36 C35 121.45(9) . . ?
C35 C36 C31 118.25(9) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.63(10) . . ?
C7 C6 H6 119.7 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.81(10) . . ?
C13 C12 H12 119.1 . . ?
C28 C27 C30 121.37(9) . . ?
C28 C27 C26 117.84(9) . . ?
C26 C27 C30 120.78(9) . . ?
C30 C43 C38 120.25(9) . . ?
C30 C43 C42 121.62(9) . . ?
C42 C43 C38 118.10(9) . . ?
C36 C37 C44 119.54(9) . . ?
C38 C37 C36 119.94(9) . . ?
C38 C37 C44 120.52(9) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.64(10) . . ?
C29 C28 H28 119.2 . . ?
C30 C31 C36 119.83(9) . . ?
C30 C31 C32 122.13(9) . . ?
C32 C31 C36 118.00(9) . . ?
C45 C44 C37 121.29(9) . . ?
C45 C44 C49 118.86(10) . . ?
C49 C44 C37 119.85(10) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.31(10) . . ?
C26 C25 H25 119.3 . . ?
C37 C38 C43 119.83(9) . . ?
C37 C38 C39 122.21(9) . . ?
C39 C38 C43 117.96(10) . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.19(10) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.74(10) . . ?
C14 C15 H15 119.6 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.88(10) . . ?
C25 C26 H26 119.6 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.30(10) . . ?
C8 C7 H7 120.4 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.36(10) . . ?
C28 C29 H29 119.8 . . ?
C12 C13 C14 120.01(10) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.68(10) . . ?
C8 C9 H9 119.2 . . ?
C43 C42 H42 119.1 . . ?
C41 C42 C43 121.86(10) . . ?
C41 C42 H42 119.1 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.09(11) . . ?
C20 C19 H19 120.5 . . ?
C36 C35 H35 119.3 . . ?
C34 C35 C36 121.50(10) . . ?
C34 C35 H35 119.3 . . ?
C18 C23 H23 120.2 . . ?
C22 C23 C18 119.57(11) . . ?
C22 C23 H23 120.2 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.44(11) . . ?
C46 C45 H45 119.8 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.64(10) . . ?
C33 C32 H32 119.2 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.29(11) . . ?
C48 C49 H49 119.9 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.56(10) . . ?
C9 C8 H8 119.7 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.34(10) . . ?
C34 C33 H33 119.8 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.89(11) . . ?
C21 C22 H22 120.1 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.48(11) . . ?
C47 C48 H48 119.8 . . ?
C35 C34 C33 120.19(10) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.04(10) . . ?
C40 C41 H41 120.0 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.82(10) . . ?
C40 C39 H39 119.1 . . ?
C48 C47 H47 120.2 . . ?
C48 C47 C46 119.58(10) . . ?
C46 C47 H47 120.2 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.35(11) . . ?
C47 C46 H46 119.8 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.19(11) . . ?
C20 C21 H21 119.9 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.21(11) . . ?
C39 C40 H40 119.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.31(11) . . ?
C21 C20 H20 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C17 C16 C11 -179.35(10) . . . . ?
N1 C17 C16 C15 -0.04(18) . . . . ?
N1 C18 C19 C20 178.18(10) . . . . ?
N1 C18 C23 C22 -178.71(9) . . . . ?
N3 C4 C17 N1 0.98(12) . . . . ?
N3 C4 C17 C16 -176.86(9) . . . . ?
N3 C4 C5 C10 176.32(10) . . . . ?
N3 C4 C5 C6 -2.79(16) . . . . ?
C4 N3 C2 N1 0.04(12) . . . . ?
C4 N3 C2 C24 178.14(9) . . . . ?
C4 C17 C16 C11 -2.17(15) . . . . ?
C4 C17 C16 C15 177.14(10) . . . . ?
C4 C5 C6 C7 176.63(10) . . . . ?
C17 N1 C2 N3 0.55(12) . . . . ?
C17 N1 C2 C24 -177.40(10) . . . . ?
C17 N1 C18 C19 106.44(12) . . . . ?
C17 N1 C18 C23 -75.01(13) . . . . ?
C17 C4 C5 C10 -3.54(15) . . . . ?
C17 C4 C5 C6 177.35(10) . . . . ?
C17 C16 C11 C10 2.03(14) . . . . ?
C17 C16 C11 C12 -177.05(9) . . . . ?
C17 C16 C15 C14 178.66(10) . . . . ?
C24 C25 C26 C27 -0.30(17) . . . . ?
C16 C11 C10 C5 -2.78(15) . . . . ?
C16 C11 C10 C9 176.34(10) . . . . ?
C16 C11 C12 C13 -2.33(16) . . . . ?
C2 N1 C17 C4 -0.89(11) . . . . ?
C2 N1 C17 C16 176.64(11) . . . . ?
C2 N1 C18 C19 -89.84(13) . . . . ?
C2 N1 C18 C23 88.70(13) . . . . ?
C2 N3 C4 C17 -0.65(12) . . . . ?
C2 N3 C4 C5 179.48(10) . . . . ?
C2 C24 C25 C26 178.22(10) . . . . ?
C2 C24 C29 C28 -177.91(10) . . . . ?
C11 C16 C15 C14 -2.05(16) . . . . ?
C11 C10 C5 C4 3.36(14) . . . . ?
C11 C10 C5 C6 -177.53(9) . . . . ?
C11 C10 C9 C8 178.93(10) . . . . ?
C11 C12 C13 C14 -0.59(17) . . . . ?
C10 C11 C12 C13 178.59(10) . . . . ?
C10 C5 C6 C7 -2.45(16) . . . . ?
C10 C9 C8 C7 -0.38(18) . . . . ?
C18 N1 C17 C4 165.49(9) . . . . ?
C18 N1 C17 C16 -16.97(17) . . . . ?
C18 N1 C2 N3 -165.81(10) . . . . ?
C18 N1 C2 C24 16.23(16) . . . . ?
C18 C19 C20 C21 0.26(18) . . . . ?
C18 C23 C22 C21 0.74(17) . . . . ?
C30 C27 C28 C29 -179.62(10) . . . . ?
C30 C27 C26 C25 179.69(10) . . . . ?
C30 C43 C38 C37 -0.60(15) . . . . ?
C30 C43 C38 C39 178.77(10) . . . . ?
C30 C43 C42 C41 -178.65(10) . . . . ?
C30 C31 C32 C33 -174.64(11) . . . . ?
C5 C4 C17 N1 -179.14(9) . . . . ?
C5 C4 C17 C16 3.02(16) . . . . ?
C5 C10 C9 C8 -1.92(16) . . . . ?
C5 C6 C7 C8 0.05(16) . . . . ?
C36 C37 C44 C45 -108.22(12) . . . . ?
C36 C37 C44 C49 71.07(13) . . . . ?
C36 C37 C38 C43 -1.15(15) . . . . ?
C36 C37 C38 C39 179.50(10) . . . . ?
C36 C31 C32 C33 2.84(16) . . . . ?
C36 C35 C34 C33 1.89(18) . . . . ?
C6 C7 C8 C9 1.35(17) . . . . ?
C12 C11 C10 C5 176.27(9) . . . . ?
C12 C11 C10 C9 -4.61(16) . . . . ?
C27 C30 C43 C38 179.39(9) . . . . ?
C27 C30 C43 C42 -2.63(15) . . . . ?
C27 C30 C31 C36 -177.87(9) . . . . ?
C27 C30 C31 C32 -0.43(15) . . . . ?
C27 C28 C29 C24 0.17(17) . . . . ?
C43 C30 C27 C28 112.29(12) . . . . ?
C43 C30 C27 C26 -67.39(14) . . . . ?
C43 C30 C31 C36 0.72(15) . . . . ?
C43 C30 C31 C32 178.17(10) . . . . ?
C43 C38 C39 C40 0.06(17) . . . . ?
C43 C42 C41 C40 -0.25(18) . . . . ?
C37 C36 C31 C30 -2.48(15) . . . . ?
C37 C36 C31 C32 179.97(10) . . . . ?
C37 C36 C35 C34 177.70(11) . . . . ?
C37 C44 C45 C46 179.07(10) . . . . ?
C37 C44 C49 C48 -179.29(10) . . . . ?
C37 C38 C39 C40 179.42(11) . . . . ?
C28 C27 C26 C25 0.00(16) . . . . ?
C31 C30 C27 C28 -69.11(14) . . . . ?
C31 C30 C27 C26 111.20(12) . . . . ?
C31 C30 C43 C38 0.80(15) . . . . ?
C31 C30 C43 C42 178.77(9) . . . . ?
C31 C36 C37 C44 -176.85(9) . . . . ?
C31 C36 C37 C38 2.68(15) . . . . ?
C31 C36 C35 C34 0.64(17) . . . . ?
C31 C32 C33 C34 -0.37(18) . . . . ?
C44 C37 C38 C43 178.37(9) . . . . ?
C44 C37 C38 C39 -0.98(16) . . . . ?
C44 C45 C46 C47 0.01(18) . . . . ?
C44 C49 C48 C47 0.41(17) . . . . ?
C25 C24 C2 N1 159.43(10) . . . . ?
C25 C24 C2 N3 -18.36(15) . . . . ?
C25 C24 C29 C28 -0.46(16) . . . . ?
C38 C43 C42 C41 -0.64(16) . . . . ?
C38 C37 C44 C45 72.26(14) . . . . ?
C38 C37 C44 C49 -108.45(12) . . . . ?
C38 C39 C40 C41 -1.0(2) . . . . ?
C15 C16 C11 C10 -177.33(9) . . . . ?
C15 C16 C11 C12 3.60(15) . . . . ?
C15 C14 C13 C12 2.26(17) . . . . ?
C26 C27 C28 C29 0.07(16) . . . . ?
C29 C24 C2 N1 -23.08(17) . . . . ?
C29 C24 C2 N3 159.13(11) . . . . ?
C29 C24 C25 C26 0.53(16) . . . . ?
C13 C14 C15 C16 -0.91(17) . . . . ?
C9 C10 C5 C4 -175.81(9) . . . . ?
C9 C10 C5 C6 3.31(15) . . . . ?
C42 C43 C38 C37 -178.65(9) . . . . ?
C42 C43 C38 C39 0.73(15) . . . . ?
C42 C41 C40 C39 1.06(19) . . . . ?
C19 C18 C23 C22 -0.18(16) . . . . ?
C35 C36 C37 C44 6.16(15) . . . . ?
C35 C36 C37 C38 -174.32(10) . . . . ?
C35 C36 C31 C30 174.61(10) . . . . ?
C35 C36 C31 C32 -2.94(15) . . . . ?
C23 C18 C19 C20 -0.32(16) . . . . ?
C23 C22 C21 C20 -0.80(18) . . . . ?
C45 C44 C49 C48 0.02(16) . . . . ?
C32 C33 C34 C35 -2.06(19) . . . . ?
C49 C44 C45 C46 -0.22(17) . . . . ?
C49 C48 C47 C46 -0.62(17) . . . . ?
C22 C21 C20 C19 0.30(19) . . . . ?
C48 C47 C46 C45 0.41(18) . . . . ?


_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 1.580
_oxdiff_exptl_absorpt_empirical_full_min 0.451
