# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tp_cn2
_database_code_depnum_ccdc_archive 'CCDC 2107068'
loop_
_audit_author_name
_audit_author_address
'Li Da'
;Technology of Tai Yuan University
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C39 H29 N O)'
_chemical_formula_sum            'C78 H58 N2 O2'
_chemical_formula_weight         1055.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9949(7)
_cell_length_b                   9.4404(9)
_cell_length_c                   61.749(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.980(7)
_cell_angle_gamma                90.00
_cell_volume                     5822.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3835
_cell_measurement_temperature    293.63(10)
_cell_measurement_theta_max      69.9700
_cell_measurement_theta_min      4.4920
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            21827
_diffrn_reflns_theta_full        71.19
_diffrn_reflns_theta_max         71.19
_diffrn_reflns_theta_min         4.30
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.63(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  68.00   1.00    1.00    --    0.00  57.00-120.00   25
  2  ω     37.00 123.00   1.00    1.50    --   54.00  57.00-120.00   86
  3  ω     93.00 126.00   1.00    1.50    --   54.00  38.00 -30.00   33
  4  ω    119.00 174.00   1.00    3.00    --  108.00  50.00 -60.00   55
  5  ω    109.00 158.00   1.00    3.00    --  108.00 111.00-150.00   49
  6  ω    102.00 176.00   1.00    3.00    --  108.00 111.00-180.00   74
  7  ω     38.00 138.00   1.00    3.00    --  108.00 -25.00 120.00  100
  8  ω     91.00 116.00   1.00    3.00    --  108.00-111.00   0.00   25
  9  ω     70.00 106.00   1.00    3.00    --  108.00-111.00 -90.00   36
 10  ω     40.00 111.00   1.00    3.00    --  108.00-111.00-180.00   71
 11  ω     32.00  68.00   1.00    1.50    --   54.00-126.00 -44.00   36
 12  ω     37.00  77.00   1.00    3.00    --  108.00-111.00   0.00   40
 13  ω     52.00 111.00   1.00    1.50    --   54.00-125.00  90.00   59
 14  ω     46.00 130.00   1.00    3.00    --  108.00 -63.00 150.00   84
 15  ω    -11.00  26.00   1.00    1.00    --    0.00 -90.00  28.00   37
 16  ω    -16.00  59.00   1.00    1.50    --   54.00 -77.00 120.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0161992000
_diffrn_orient_matrix_UB_12      0.1619939000
_diffrn_orient_matrix_UB_13      0.0016297000
_diffrn_orient_matrix_UB_21      0.0668980000
_diffrn_orient_matrix_UB_22      -0.0167346000
_diffrn_orient_matrix_UB_23      0.0227151000
_diffrn_orient_matrix_UB_31      0.1379641000
_diffrn_orient_matrix_UB_32      -0.0110589000
_diffrn_orient_matrix_UB_33      -0.0102289000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6986
_reflns_number_total             10708
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0930
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0478P)²+10.6369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2317
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C54(H54), C55(H55),
 C57(H57), C58(H58), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76),
 C77(H77), C78(H78)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.1033(4) 0.5908(4) 0.56708(5) 0.0751(10) Uani 1 d . . .
H1 H 0.1128 0.5999 0.5540 0.113 Uiso 1 calc . . GR
N1 N 0.1169(3) 0.8113(4) 0.54158(5) 0.0515(9) Uani 1 d . . .
C1 C 0.0800(4) 0.8400(5) 0.56301(6) 0.0479(10) Uani 1 d . . .
C2 C 0.0764(4) 0.7197(6) 0.57598(7) 0.0538(11) Uani 1 d . . .
C3 C 0.0465(4) 0.7297(7) 0.59770(7) 0.0660(15) Uani 1 d . . .
H3 H 0.0481 0.6494 0.6064 0.079 Uiso 1 calc . . R
C4 C 0.0148(5) 0.8583(7) 0.60619(7) 0.0724(17) Uani 1 d . . .
H4 H -0.0057 0.8653 0.6207 0.087 Uiso 1 calc . . R
C5 C 0.0128(5) 0.9782(7) 0.59339(7) 0.0692(15) Uani 1 d . . .
H5 H -0.0114 1.0649 0.5993 0.083 Uiso 1 calc . . R
C6 C 0.0466(4) 0.9702(6) 0.57181(7) 0.0587(12) Uani 1 d . . .
H6 H 0.0470 1.0515 0.5633 0.070 Uiso 1 calc . . R
C7 C 0.1371(4) 0.9060(5) 0.52760(6) 0.0520(10) Uani 1 d . . .
H7 H 0.1306 1.0007 0.5316 0.062 Uiso 1 calc . . R
C8 C 0.1703(4) 0.8712(5) 0.50529(6) 0.0468(9) Uani 1 d . . .
C9 C 0.1905(5) 0.7319(5) 0.49896(7) 0.0609(12) Uani 1 d . . .
H9 H 0.1887 0.6595 0.5092 0.073 Uiso 1 calc . . R
C10 C 0.2133(5) 0.7005(5) 0.47756(7) 0.0605(12) Uani 1 d . . .
H10 H 0.2268 0.6065 0.4737 0.073 Uiso 1 calc . . R
C11 C 0.2166(4) 0.8039(5) 0.46172(6) 0.0444(9) Uani 1 d . . .
C12 C 0.2029(5) 0.9439(5) 0.46836(7) 0.0599(12) Uani 1 d . . .
H12 H 0.2094 1.0168 0.4583 0.072 Uiso 1 calc . . R
C13 C 0.1794(5) 0.9758(6) 0.48988(7) 0.0651(13) Uani 1 d . . .
H13 H 0.1697 1.0699 0.4940 0.078 Uiso 1 calc . . R
C14 C 0.2320(4) 0.7665(5) 0.43870(6) 0.0440(9) Uani 1 d . . .
C15 C 0.1750(4) 0.6422(5) 0.43044(6) 0.0496(10) Uani 1 d . . .
H15 H 0.1270 0.5840 0.4395 0.059 Uiso 1 calc . . R
C16 C 0.1882(4) 0.6036(5) 0.40898(6) 0.0496(10) Uani 1 d . . .
H16 H 0.1494 0.5199 0.4039 0.060 Uiso 1 calc . . R
C17 C 0.2586(4) 0.6883(4) 0.39492(6) 0.0399(8) Uani 1 d . . .
C18 C 0.3119(4) 0.8145(4) 0.40304(6) 0.0436(9) Uani 1 d . . .
H18 H 0.3573 0.8745 0.3939 0.052 Uiso 1 calc . . R
C19 C 0.2987(4) 0.8522(5) 0.42444(6) 0.0473(9) Uani 1 d . . .
H19 H 0.3355 0.9372 0.4294 0.057 Uiso 1 calc . . R
C20 C 0.2750(3) 0.6447(4) 0.37181(6) 0.0389(8) Uani 1 d . . .
C21 C 0.1589(4) 0.5723(5) 0.36098(6) 0.0425(9) Uani 1 d . . .
C22 C 0.0283(4) 0.6206(5) 0.36292(7) 0.0541(11) Uani 1 d . . .
H22 H 0.0128 0.7039 0.3705 0.065 Uiso 1 calc . . R
C23 C -0.0788(4) 0.5461(6) 0.35377(8) 0.0649(13) Uani 1 d . . .
H23 H -0.1655 0.5794 0.3553 0.078 Uiso 1 calc . . R
C24 C -0.0577(5) 0.4234(7) 0.34241(8) 0.0721(15) Uani 1 d . . .
H24 H -0.1295 0.3745 0.3360 0.086 Uiso 1 calc . . R
C25 C 0.0709(5) 0.3735(6) 0.34061(8) 0.0700(14) Uani 1 d . . .
H25 H 0.0859 0.2901 0.3330 0.084 Uiso 1 calc . . R
C26 C 0.1775(4) 0.4462(5) 0.34993(7) 0.0538(11) Uani 1 d . . .
H26 H 0.2635 0.4101 0.3488 0.065 Uiso 1 calc . . R
C27 C 0.3939(4) 0.6623(4) 0.36215(5) 0.0389(8) Uani 1 d . . .
C28 C 0.5196(4) 0.6884(5) 0.37513(5) 0.0424(9) Uani 1 d . . .
C29 C 0.5604(4) 0.5889(5) 0.39044(6) 0.0494(10) Uani 1 d . . .
H29 H 0.5072 0.5101 0.3929 0.059 Uiso 1 calc . . R
C30 C 0.6801(5) 0.6061(6) 0.40220(7) 0.0649(14) Uani 1 d . . .
H30 H 0.7081 0.5375 0.4122 0.078 Uiso 1 calc . . R
C31 C 0.7574(5) 0.7248(7) 0.39910(7) 0.0694(15) Uani 1 d . . .
H31 H 0.8365 0.7377 0.4072 0.083 Uiso 1 calc . . R
C32 C 0.7168(4) 0.8242(6) 0.38387(7) 0.0636(13) Uani 1 d . . .
H32 H 0.7683 0.9048 0.3818 0.076 Uiso 1 calc . . R
C33 C 0.5999(4) 0.8045(5) 0.37169(6) 0.0501(10) Uani 1 d . . .
H33 H 0.5750 0.8702 0.3611 0.060 Uiso 1 calc . . R
C34 C 0.4126(4) 0.6492(5) 0.33843(6) 0.0437(9) Uani 1 d . . .
C35 C 0.3234(5) 0.7086(6) 0.32316(7) 0.0636(13) Uani 1 d . . .
H35 H 0.2458 0.7529 0.3276 0.076 Uiso 1 calc . . R
C36 C 0.3510(6) 0.7012(7) 0.30101(8) 0.0808(18) Uani 1 d . . .
H36 H 0.2913 0.7405 0.2908 0.097 Uiso 1 calc . . R
C37 C 0.4653(7) 0.6364(8) 0.29433(8) 0.087(2) Uani 1 d . . .
H37 H 0.4832 0.6326 0.2797 0.104 Uiso 1 calc . . R
C38 C 0.5519(5) 0.5781(7) 0.30912(7) 0.0764(17) Uani 1 d . . .
H38 H 0.6290 0.5333 0.3046 0.092 Uiso 1 calc . . R
C39 C 0.5261(4) 0.5850(5) 0.33085(6) 0.0549(11) Uani 1 d . . .
H39 H 0.5871 0.5450 0.3408 0.066 Uiso 1 calc . . R
O2 O 0.0950(4) 0.3650(6) 0.48626(6) 0.0914(13) Uani 1 d . . .
H2 H 0.1219 0.3498 0.4741 0.137 Uiso 1 calc . . GR
N2 N 0.3299(4) 0.3043(5) 0.47118(6) 0.0617(11) Uani 1 d . . .
C40 C 0.1979(5) 0.3512(6) 0.50098(7) 0.0641(13) Uani 1 d . . .
C41 C 0.1741(7) 0.3628(7) 0.52286(9) 0.0867(19) Uani 1 d . . .
H41 H 0.0882 0.3802 0.5276 0.104 Uiso 1 calc . . R
C42 C 0.2780(8) 0.3484(10) 0.53726(9) 0.117(3) Uani 1 d . . .
H42 H 0.2625 0.3560 0.5520 0.140 Uiso 1 calc . . R
C43 C 0.4032(8) 0.3235(13) 0.53092(10) 0.162(5) Uani 1 d . . .
H43 H 0.4731 0.3160 0.5412 0.195 Uiso 1 calc . . R
C44 C 0.4283(7) 0.3087(12) 0.50882(9) 0.139(4) Uani 1 d . . .
H44 H 0.5144 0.2898 0.5043 0.166 Uiso 1 calc . . R
C45 C 0.3245(5) 0.3226(7) 0.49397(7) 0.0684(14) Uani 1 d . . .
C46 C 0.4355(5) 0.2711(6) 0.46209(7) 0.0658(14) Uani 1 d . . .
H46 H 0.5139 0.2613 0.4705 0.079 Uiso 1 calc . . R
C47 C 0.4405(4) 0.2472(6) 0.43873(6) 0.0532(11) Uani 1 d . . .
C48 C 0.3289(4) 0.2594(5) 0.42506(6) 0.0497(10) Uani 1 d . . .
H48 H 0.2470 0.2841 0.4307 0.060 Uiso 1 calc . . R
C49 C 0.3378(4) 0.2352(5) 0.40312(6) 0.0476(10) Uani 1 d . . .
H49 H 0.2614 0.2440 0.3942 0.057 Uiso 1 calc . . R
C50 C 0.4581(4) 0.1981(5) 0.39407(6) 0.0422(9) Uani 1 d . . .
C51 C 0.5690(4) 0.1836(6) 0.40786(6) 0.0625(14) Uani 1 d . . .
H51 H 0.6504 0.1569 0.4023 0.075 Uiso 1 calc . . R
C52 C 0.5608(4) 0.2082(7) 0.42984(7) 0.0734(17) Uani 1 d . . .
H52 H 0.6369 0.1985 0.4388 0.088 Uiso 1 calc . . R
C53 C 0.4662(3) 0.1780(4) 0.37040(6) 0.0396(8) Uani 1 d . . .
C54 C 0.3631(4) 0.1145(4) 0.35808(6) 0.0415(9) Uani 1 d . . .
H54 H 0.2878 0.0814 0.3649 0.050 Uiso 1 calc . . R
C55 C 0.3706(4) 0.1000(4) 0.33596(6) 0.0410(8) Uani 1 d . . .
H55 H 0.3001 0.0572 0.3282 0.049 Uiso 1 calc . . R
C56 C 0.4806(3) 0.1476(4) 0.32490(6) 0.0386(8) Uani 1 d . . .
C57 C 0.5833(4) 0.2114(5) 0.33725(6) 0.0493(10) Uani 1 d . . .
H57 H 0.6581 0.2453 0.3304 0.059 Uiso 1 calc . . R
C58 C 0.5766(4) 0.2254(5) 0.35946(6) 0.0494(10) Uani 1 d . . .
H58 H 0.6474 0.2675 0.3672 0.059 Uiso 1 calc . . R
C59 C 0.4852(3) 0.1374(4) 0.30088(6) 0.0380(8) Uani 1 d . . .
C60 C 0.3568(4) 0.1697(5) 0.28892(5) 0.0423(9) Uani 1 d . . .
C61 C 0.2880(4) 0.2955(5) 0.29240(7) 0.0537(11) Uani 1 d . . .
H61 H 0.3203 0.3579 0.3030 0.064 Uiso 1 calc . . R
C62 C 0.1727(5) 0.3299(6) 0.28045(7) 0.0626(13) Uani 1 d . . .
H62 H 0.1300 0.4160 0.2827 0.075 Uiso 1 calc . . R
C63 C 0.1216(4) 0.2359(6) 0.26525(7) 0.0632(13) Uani 1 d . . .
H63 H 0.0441 0.2580 0.2572 0.076 Uiso 1 calc . . R
C64 C 0.1857(4) 0.1087(6) 0.26202(7) 0.0606(13) Uani 1 d . . .
H64 H 0.1505 0.0446 0.2519 0.073 Uiso 1 calc . . R
C65 C 0.3021(4) 0.0760(5) 0.27372(6) 0.0471(9) Uani 1 d . . .
H65 H 0.3444 -0.0101 0.2714 0.056 Uiso 1 calc . . R
C66 C 0.5965(3) 0.1032(4) 0.29022(5) 0.0391(8) Uani 1 d . . .
C67 C 0.7192(4) 0.0471(4) 0.30162(5) 0.0408(9) Uani 1 d . . .
C68 C 0.7109(4) -0.0659(5) 0.31589(7) 0.0551(11) Uani 1 d . . .
H68 H 0.6281 -0.1073 0.3182 0.066 Uiso 1 calc . . R
C69 C 0.8239(5) -0.1178(7) 0.32671(8) 0.0716(15) Uani 1 d . . .
H69 H 0.8162 -0.1924 0.3364 0.086 Uiso 1 calc . . R
C70 C 0.9474(5) -0.0602(6) 0.32327(7) 0.0678(14) Uani 1 d . . .
H70 H 1.0231 -0.0953 0.3306 0.081 Uiso 1 calc . . R
C71 C 0.9583(4) 0.0507(6) 0.30873(7) 0.0585(12) Uani 1 d . . .
H71 H 1.0415 0.0907 0.3063 0.070 Uiso 1 calc . . R
C72 C 0.8449(4) 0.1017(5) 0.29786(6) 0.0492(10) Uani 1 d . . .
H72 H 0.8533 0.1743 0.2878 0.059 Uiso 1 calc . . R
C73 C 0.6049(4) 0.1151(5) 0.26616(6) 0.0433(9) Uani 1 d . . .
C74 C 0.5617(4) 0.2357(5) 0.25518(7) 0.0549(11) Uani 1 d . . .
H74 H 0.5280 0.3115 0.2629 0.066 Uiso 1 calc . . R
C75 C 0.5683(5) 0.2446(6) 0.23281(7) 0.0681(14) Uani 1 d . . .
H75 H 0.5390 0.3261 0.2257 0.082 Uiso 1 calc . . R
C76 C 0.6176(5) 0.1342(7) 0.22131(7) 0.0698(15) Uani 1 d . . .
H76 H 0.6206 0.1398 0.2063 0.084 Uiso 1 calc . . R
C77 C 0.6629(5) 0.0148(6) 0.23189(7) 0.0655(13) Uani 1 d . . .
H77 H 0.6972 -0.0602 0.2241 0.079 Uiso 1 calc . . R
C78 C 0.6575(4) 0.0061(5) 0.25431(6) 0.0536(11) Uani 1 d . . .
H78 H 0.6899 -0.0744 0.2614 0.064 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.366(6) . ?
N1 C1 1.412(5) . ?
N1 C7 1.264(6) . ?
C1 C2 1.391(6) . ?
C1 C6 1.390(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.364(8) . ?
C4 C5 1.381(8) . ?
C5 C6 1.388(6) . ?
C7 C8 1.465(5) . ?
C8 C9 1.389(6) . ?
C8 C13 1.376(6) . ?
C9 C10 1.380(6) . ?
C10 C11 1.383(6) . ?
C11 C12 1.392(6) . ?
C11 C14 1.478(5) . ?
C12 C13 1.390(6) . ?
C14 C15 1.394(6) . ?
C14 C19 1.384(5) . ?
C15 C16 1.385(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.391(5) . ?
C17 C20 1.500(5) . ?
C18 C19 1.379(5) . ?
C20 C21 1.486(5) . ?
C20 C27 1.358(5) . ?
C21 C22 1.391(5) . ?
C21 C26 1.388(6) . ?
C22 C23 1.385(6) . ?
C23 C24 1.374(7) . ?
C24 C25 1.377(7) . ?
C25 C26 1.376(6) . ?
C27 C28 1.487(5) . ?
C27 C34 1.488(5) . ?
C28 C29 1.384(6) . ?
C28 C33 1.379(6) . ?
C29 C30 1.387(6) . ?
C30 C31 1.378(7) . ?
C31 C32 1.380(7) . ?
C32 C33 1.380(6) . ?
C34 C35 1.393(6) . ?
C34 C39 1.382(6) . ?
C35 C36 1.406(7) . ?
C36 C37 1.371(8) . ?
C37 C38 1.354(8) . ?
C38 C39 1.377(6) . ?
O2 C40 1.355(6) . ?
N2 C45 1.421(5) . ?
N2 C46 1.252(5) . ?
C40 C41 1.384(6) . ?
C40 C45 1.378(7) . ?
C41 C42 1.350(9) . ?
C42 C43 1.345(9) . ?
C43 C44 1.403(8) . ?
C44 C45 1.367(7) . ?
C46 C47 1.463(5) . ?
C47 C48 1.381(5) . ?
C47 C52 1.388(6) . ?
C48 C49 1.379(5) . ?
C49 C50 1.389(5) . ?
C50 C51 1.380(5) . ?
C50 C53 1.479(5) . ?
C51 C52 1.382(6) . ?
C53 C54 1.395(5) . ?
C53 C58 1.388(5) . ?
C54 C55 1.377(5) . ?
C55 C56 1.389(5) . ?
C56 C57 1.394(5) . ?
C56 C59 1.489(5) . ?
C57 C58 1.382(5) . ?
C59 C60 1.490(5) . ?
C59 C66 1.351(5) . ?
C60 C61 1.392(6) . ?
C60 C65 1.388(5) . ?
C61 C62 1.386(6) . ?
C62 C63 1.377(7) . ?
C63 C64 1.378(7) . ?
C64 C65 1.383(6) . ?
C66 C67 1.490(5) . ?
C66 C73 1.495(5) . ?
C67 C68 1.388(6) . ?
C67 C72 1.385(5) . ?
C68 C69 1.382(6) . ?
C69 C70 1.371(7) . ?
C70 C71 1.386(7) . ?
C71 C72 1.383(6) . ?
C73 C74 1.387(6) . ?
C73 C78 1.377(6) . ?
C74 C75 1.387(6) . ?
C75 C76 1.363(7) . ?
C76 C77 1.371(7) . ?
C77 C78 1.390(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C1 123.9(4) . . ?
C2 C1 N1 113.3(4) . . ?
C6 C1 N1 127.6(4) . . ?
C6 C1 C2 119.1(4) . . ?
O1 C2 C1 119.1(4) . . ?
O1 C2 C3 120.1(5) . . ?
C3 C2 C1 120.8(5) . . ?
C4 C3 C2 119.5(5) . . ?
C3 C4 C5 120.6(4) . . ?
C4 C5 C6 120.4(5) . . ?
C5 C6 C1 119.6(5) . . ?
N1 C7 C8 122.1(4) . . ?
C9 C8 C7 121.1(4) . . ?
C13 C8 C7 120.8(4) . . ?
C13 C8 C9 118.1(4) . . ?
C10 C9 C8 120.2(4) . . ?
C9 C10 C11 122.2(5) . . ?
C10 C11 C12 117.2(4) . . ?
C10 C11 C14 121.1(4) . . ?
C12 C11 C14 121.7(4) . . ?
C13 C12 C11 120.6(4) . . ?
C8 C13 C12 121.5(5) . . ?
C15 C14 C11 119.9(4) . . ?
C19 C14 C11 122.7(4) . . ?
C19 C14 C15 117.3(4) . . ?
C16 C15 C14 121.4(4) . . ?
C15 C16 C17 120.9(4) . . ?
C16 C17 C18 117.6(3) . . ?
C16 C17 C20 120.7(4) . . ?
C18 C17 C20 121.7(3) . . ?
C19 C18 C17 121.2(4) . . ?
C18 C19 C14 121.5(4) . . ?
C21 C20 C17 116.4(3) . . ?
C27 C20 C17 120.7(3) . . ?
C27 C20 C21 122.7(3) . . ?
C22 C21 C20 122.1(4) . . ?
C26 C21 C20 120.0(4) . . ?
C26 C21 C22 117.7(4) . . ?
C23 C22 C21 120.9(5) . . ?
C24 C23 C22 120.4(5) . . ?
C23 C24 C25 119.3(5) . . ?
C26 C25 C24 120.4(5) . . ?
C25 C26 C21 121.2(4) . . ?
C20 C27 C28 121.3(3) . . ?
C20 C27 C34 124.3(3) . . ?
C28 C27 C34 114.3(3) . . ?
C29 C28 C27 118.6(4) . . ?
C33 C28 C27 122.3(4) . . ?
C33 C28 C29 119.0(4) . . ?
C28 C29 C30 120.5(4) . . ?
C31 C30 C29 120.0(5) . . ?
C30 C31 C32 119.6(4) . . ?
C33 C32 C31 120.2(5) . . ?
C28 C33 C32 120.6(4) . . ?
C35 C34 C27 122.3(4) . . ?
C39 C34 C27 120.1(4) . . ?
C39 C34 C35 117.4(4) . . ?
C34 C35 C36 119.7(5) . . ?
C37 C36 C35 120.6(5) . . ?
C38 C37 C36 119.9(5) . . ?
C37 C38 C39 120.1(5) . . ?
C38 C39 C34 122.3(5) . . ?
C46 N2 C45 122.4(4) . . ?
O2 C40 C41 119.7(5) . . ?
O2 C40 C45 119.5(4) . . ?
C45 C40 C41 120.9(5) . . ?
C42 C41 C40 118.7(6) . . ?
C43 C42 C41 121.9(6) . . ?
C42 C43 C44 120.0(6) . . ?
C45 C44 C43 119.0(6) . . ?
C40 C45 N2 113.7(4) . . ?
C44 C45 N2 126.8(5) . . ?
C44 C45 C40 119.5(5) . . ?
N2 C46 C47 122.6(4) . . ?
C48 C47 C46 122.4(4) . . ?
C48 C47 C52 118.2(4) . . ?
C52 C47 C46 119.4(4) . . ?
C49 C48 C47 120.6(4) . . ?
C48 C49 C50 121.5(4) . . ?
C49 C50 C53 120.5(3) . . ?
C51 C50 C49 117.7(3) . . ?
C51 C50 C53 121.8(3) . . ?
C50 C51 C52 121.1(4) . . ?
C51 C52 C47 120.9(4) . . ?
C54 C53 C50 122.0(3) . . ?
C58 C53 C50 120.7(3) . . ?
C58 C53 C54 117.3(3) . . ?
C55 C54 C53 121.3(3) . . ?
C54 C55 C56 121.8(3) . . ?
C55 C56 C57 116.8(3) . . ?
C55 C56 C59 121.4(3) . . ?
C57 C56 C59 121.7(3) . . ?
C58 C57 C56 121.6(3) . . ?
C57 C58 C53 121.2(4) . . ?
C56 C59 C60 115.1(3) . . ?
C66 C59 C56 123.7(3) . . ?
C66 C59 C60 121.1(3) . . ?
C61 C60 C59 121.3(4) . . ?
C65 C60 C59 121.1(4) . . ?
C65 C60 C61 117.6(4) . . ?
C62 C61 C60 121.6(4) . . ?
C63 C62 C61 119.6(5) . . ?
C62 C63 C64 119.8(4) . . ?
C63 C64 C65 120.4(4) . . ?
C64 C65 C60 121.0(4) . . ?
C59 C66 C67 122.2(3) . . ?
C59 C66 C73 122.8(3) . . ?
C67 C66 C73 115.0(3) . . ?
C68 C67 C66 120.4(4) . . ?
C72 C67 C66 121.7(4) . . ?
C72 C67 C68 117.9(4) . . ?
C69 C68 C67 120.8(4) . . ?
C70 C69 C68 120.7(5) . . ?
C69 C70 C71 119.4(4) . . ?
C72 C71 C70 119.7(4) . . ?
C71 C72 C67 121.4(4) . . ?
C74 C73 C66 121.4(4) . . ?
C78 C73 C66 120.5(4) . . ?
C78 C73 C74 118.1(4) . . ?
C73 C74 C75 120.8(5) . . ?
C76 C75 C74 120.2(5) . . ?
C75 C76 C77 119.9(4) . . ?
C76 C77 C78 120.0(5) . . ?
C73 C78 C77 120.9(5) . . ?

_olex2_date_sample_data_collection 2020-09-12
_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 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.795
####################################################################### 
# 
# 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_ld1_auto
_database_code_depnum_ccdc_archive 'CCDC 2107078'
loop_
_audit_author_name
_audit_author_address
'Li Da'
;Technology of Tai Yuan University
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H24 N2 O)'
_chemical_formula_sum            'C62 H48 N4 O2'
_chemical_formula_weight         881.04
_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'
O O 0.0106 0.0060 '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                   10.3835(6)
_cell_length_b                   10.7250(6)
_cell_length_c                   24.4935(12)
_cell_angle_alpha                77.553(4)
_cell_angle_beta                 79.932(5)
_cell_angle_gamma                63.410(5)
_cell_volume                     2372.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5294
_cell_measurement_temperature    302.00(10)
_cell_measurement_theta_max      23.7160
_cell_measurement_theta_min      2.1610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (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    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.778
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.006
_diffrn_reflns_theta_min         1.710
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  36.00   1.00    4.00    --    3.62 -99.00  60.00   40
  2  ω     -9.00  21.00   1.00    4.00    --   -6.43 -99.00   0.00   30
  3  ω    -18.00  12.00   1.00    4.00    --   -6.43 -99.00 -90.00   30
  4  ω    -10.00  30.00   1.00    4.00    --    3.62 -99.00-150.00   40
  5  ω    -79.00   1.00   1.00    4.00    --   -6.43 -37.00-120.00   80
  6  ω    -19.00  61.00   1.00    4.00    --   -6.43  37.00-150.00   80
  7  ω    -15.00  35.00   1.00    4.00    --   -6.43  37.00  90.00   50
;
_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      -0.0508046000
_diffrn_orient_matrix_UB_12      0.0691422000
_diffrn_orient_matrix_UB_13      0.0042755000
_diffrn_orient_matrix_UB_21      -0.0147644000
_diffrn_orient_matrix_UB_22      0.0164674000
_diffrn_orient_matrix_UB_23      -0.0285321000
_diffrn_orient_matrix_UB_31      -0.0555318000
_diffrn_orient_matrix_UB_32      -0.0235424000
_diffrn_orient_matrix_UB_33      0.0073643000
_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                5612
_reflns_number_total             11743
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²+0.1700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: C43(0.7) H43(0.7) C44(0.7) H44(0.7) C43B(0.3) H43B(0.3) C44B(0.3)
 H44B(0.3)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C46(H46), C47(H47),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C43(H43), C44(H44),
 C43B(H43B), C44B(H44B)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0053(3) 0.3591(2) 0.64752(12) 0.1496(11) Uani 1 1 d . . . . .
H1 H 0.048231 0.363374 0.618992 0.224 Uiso 1 1 calc R U . . .
N1 N 0.1487(2) 0.1726(2) 0.58025(8) 0.0705(5) Uani 1 1 d . . . . .
N2 N 0.52053(19) 0.46321(19) 0.15618(7) 0.0622(5) Uani 1 1 d . . . . .
C1 C 0.1066(3) 0.1200(3) 0.63503(9) 0.0681(6) Uani 1 1 d . . . . .
C2 C 0.0261(3) 0.2219(3) 0.66865(11) 0.0757(7) Uani 1 1 d . . . . .
C3 C -0.0239(3) 0.1887(4) 0.72290(11) 0.0860(8) Uani 1 1 d . . . . .
H3 H -0.078561 0.259532 0.744609 0.103 Uiso 1 1 calc R U . . .
C4 C 0.0065(4) 0.0540(4) 0.74438(12) 0.1103(11) Uani 1 1 d . . . . .
H4 H -0.026722 0.030972 0.781202 0.132 Uiso 1 1 calc R U . . .
C5 C 0.0852(5) -0.0486(4) 0.71268(14) 0.1528(18) Uani 1 1 d . . . . .
H5 H 0.106366 -0.142174 0.728012 0.183 Uiso 1 1 calc R U . . .
C6 C 0.1349(4) -0.0165(3) 0.65767(12) 0.1261(14) Uani 1 1 d . . . . .
H6 H 0.187744 -0.088082 0.636140 0.151 Uiso 1 1 calc R U . . .
C7 C 0.2352(3) 0.0952(3) 0.54640(10) 0.0818(8) Uani 1 1 d . . . . .
H7 H 0.272165 -0.002061 0.557489 0.098 Uiso 1 1 calc R U . . .
C8 C 0.2816(3) 0.1490(3) 0.49018(10) 0.0704(6) Uani 1 1 d . . . . .
C9 C 0.3620(4) 0.0614(3) 0.45229(12) 0.1205(13) Uani 1 1 d . . . . .
H9 H 0.389706 -0.035127 0.462821 0.145 Uiso 1 1 calc R U . . .
C10 C 0.4040(4) 0.1109(3) 0.39873(11) 0.1067(11) Uani 1 1 d . . . . .
H10 H 0.458217 0.046953 0.374107 0.128 Uiso 1 1 calc R U . . .
C11 C 0.3683(2) 0.2505(2) 0.38085(9) 0.0586(5) Uani 1 1 d . . . . .
C12 C 0.2927(3) 0.3379(3) 0.42060(10) 0.0818(8) Uani 1 1 d . . . . .
H12 H 0.269524 0.433799 0.410995 0.098 Uiso 1 1 calc R U . . .
C13 C 0.2507(3) 0.2877(3) 0.47391(10) 0.0808(8) Uani 1 1 d . . . . .
H13 H 0.199898 0.350375 0.499325 0.097 Uiso 1 1 calc R U . . .
C14 C 0.4091(2) 0.3054(2) 0.32262(8) 0.0555(5) Uani 1 1 d . . . . .
C15 C 0.4619(3) 0.2221(2) 0.28039(10) 0.0731(7) Uani 1 1 d . . . . .
H15 H 0.473569 0.129107 0.289144 0.088 Uiso 1 1 calc R U . . .
C16 C 0.4976(3) 0.2722(3) 0.22620(9) 0.0737(7) Uani 1 1 d . . . . .
H16 H 0.531623 0.213191 0.199084 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4834(2) 0.4088(2) 0.21161(8) 0.0548(5) Uani 1 1 d . . . . .
C18 C 0.4299(2) 0.4948(2) 0.25271(8) 0.0590(5) Uani 1 1 d . . . . .
H18 H 0.418955 0.587630 0.243804 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3930(2) 0.4435(2) 0.30669(9) 0.0603(6) Uani 1 1 d . . . . .
H19 H 0.355835 0.503644 0.333449 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6354(2) 0.3757(2) 0.12140(8) 0.0524(5) Uani 1 1 d . . . . .
C21 C 0.6201(2) 0.3868(2) 0.06566(9) 0.0627(6) Uani 1 1 d . . . . .
H21 H 0.533400 0.450965 0.051011 0.075 Uiso 1 1 calc R U . . .
C22 C 0.7313(3) 0.3044(3) 0.03133(10) 0.0751(7) Uani 1 1 d . . . . .
H22 H 0.718715 0.313648 -0.006236 0.090 Uiso 1 1 calc R U . . .
C23 C 0.8589(3) 0.2100(3) 0.05133(12) 0.0813(8) Uani 1 1 d . . . . .
H23 H 0.933501 0.153907 0.027976 0.098 Uiso 1 1 calc R U . . .
C24 C 0.8760(3) 0.1986(3) 0.10684(12) 0.0852(8) Uani 1 1 d . . . . .
H24 H 0.963462 0.134880 0.121009 0.102 Uiso 1 1 calc R U . . .
C25 C 0.7651(3) 0.2804(3) 0.14189(10) 0.0720(7) Uani 1 1 d . . . . .
H25 H 0.778156 0.271161 0.179410 0.086 Uiso 1 1 calc R U . . .
C26 C 0.4339(2) 0.6042(2) 0.13274(8) 0.0514(5) Uani 1 1 d . . . . .
C27 C 0.4986(2) 0.6886(2) 0.10199(10) 0.0651(6) Uani 1 1 d . . . . .
H27 H 0.598820 0.653678 0.097794 0.078 Uiso 1 1 calc R U . . .
C28 C 0.4161(3) 0.8231(3) 0.07771(11) 0.0797(8) Uani 1 1 d . . . . .
H28 H 0.460839 0.878312 0.056608 0.096 Uiso 1 1 calc R U . . .
C29 C 0.2678(3) 0.8774(3) 0.08415(10) 0.0741(7) Uani 1 1 d . . . . .
H29 H 0.212256 0.969063 0.067622 0.089 Uiso 1 1 calc R U . . .
C30 C 0.2028(2) 0.7956(2) 0.11507(9) 0.0638(6) Uani 1 1 d . . . . .
H30 H 0.102422 0.832238 0.119919 0.077 Uiso 1 1 calc R U . . .
C31 C 0.2843(2) 0.6595(2) 0.13910(8) 0.0549(5) Uani 1 1 d . . . . .
H31 H 0.238818 0.604391 0.159703 0.066 Uiso 1 1 calc R U . . .
O2 O 0.3358(2) 0.2843(3) 0.61790(9) 0.1135(7) Uani 1 1 d . . . . .
H2 H 0.373697 0.308100 0.587746 0.170 Uiso 1 1 calc R U . . .
N3 N 0.6002(2) 0.2588(2) 0.58396(8) 0.0755(6) Uani 1 1 d . . . . .
N4 N 0.9999(2) 0.48237(19) 0.15587(7) 0.0644(5) Uani 1 1 d . . . . .
C32 C 0.4314(3) 0.2318(3) 0.65723(11) 0.0737(7) Uani 1 1 d . . . . .
C33 C 0.5713(3) 0.2177(3) 0.64184(10) 0.0705(7) Uani 1 1 d . . . . .
C34 C 0.6663(4) 0.1641(4) 0.68241(11) 0.1011(10) Uani 1 1 d . . . . .
H34 H 0.761425 0.152091 0.672802 0.121 Uiso 1 1 calc R U . . .
C35 C 0.6211(4) 0.1278(4) 0.73757(12) 0.1130(11) Uani 1 1 d . . . . .
H35 H 0.685714 0.093017 0.764978 0.136 Uiso 1 1 calc R U . . .
C36 C 0.4830(4) 0.1424(3) 0.75211(12) 0.0962(9) Uani 1 1 d . . . . .
H36 H 0.453582 0.117348 0.789279 0.115 Uiso 1 1 calc R U . . .
C37 C 0.3885(3) 0.1935(3) 0.71240(12) 0.0866(8) Uani 1 1 d . . . . .
H37 H 0.294302 0.202836 0.722297 0.104 Uiso 1 1 calc R U . . .
C38 C 0.7161(4) 0.2598(4) 0.56329(12) 0.1241(14) Uani 1 1 d . . . . .
H38 H 0.786245 0.235516 0.587517 0.149 Uiso 1 1 calc R U . . .
C39 C 0.7523(3) 0.2961(4) 0.50374(11) 0.1033(11) Uani 1 1 d . . . . .
C40 C 0.6614(3) 0.3327(3) 0.46496(10) 0.0821(8) Uani 1 1 d . . . . .
H40 H 0.568922 0.338096 0.476001 0.098 Uiso 1 1 calc R U . . .
C41 C 0.7012(3) 0.3628(3) 0.40883(10) 0.0848(8) Uani 1 1 d . . . . .
H41 H 0.633467 0.388813 0.383358 0.102 Uiso 1 1 calc R U . . .
C42 C 0.8338(3) 0.3567(3) 0.38865(10) 0.0764(7) Uani 1 1 d . . . . .
C45 C 0.8768(3) 0.3889(3) 0.32847(9) 0.0661(6) Uani 1 1 d . . . . .
C46 C 0.7777(3) 0.4463(3) 0.28849(9) 0.0660(6) Uani 1 1 d . . . . .
H46 H 0.681395 0.465092 0.299883 0.079 Uiso 1 1 calc R U . . .
C47 C 0.8178(2) 0.4763(2) 0.23252(9) 0.0609(6) Uani 1 1 d . . . . .
H47 H 0.748744 0.513443 0.206765 0.073 Uiso 1 1 calc R U . . .
C48 C 0.9587(2) 0.4522(2) 0.21404(9) 0.0583(5) Uani 1 1 d . . . . .
C49 C 1.0590(3) 0.3970(3) 0.25335(10) 0.0769(7) Uani 1 1 d . . . . .
H49 H 1.154630 0.380793 0.241780 0.092 Uiso 1 1 calc R U . . .
C50 C 1.0190(3) 0.3659(3) 0.30917(10) 0.0783(7) Uani 1 1 d . . . . .
H50 H 1.088492 0.328563 0.334773 0.094 Uiso 1 1 calc R U . . .
C51 C 0.9190(2) 0.6190(3) 0.12668(9) 0.0599(6) Uani 1 1 d . . . . .
C52 C 0.8866(3) 0.6374(3) 0.07241(10) 0.0771(7) Uani 1 1 d . . . . .
H52 H 0.912423 0.559103 0.055241 0.092 Uiso 1 1 calc R U . . .
C53 C 0.8163(3) 0.7707(4) 0.04362(13) 0.0977(10) Uani 1 1 d . . . . .
H53 H 0.797836 0.782094 0.006619 0.117 Uiso 1 1 calc R U . . .
C54 C 0.7735(3) 0.8857(4) 0.06851(17) 0.1060(12) Uani 1 1 d . . . . .
H54 H 0.726761 0.975608 0.048563 0.127 Uiso 1 1 calc R U . . .
C55 C 0.7993(3) 0.8695(3) 0.12330(15) 0.0945(10) Uani 1 1 d . . . . .
H55 H 0.767369 0.948429 0.140800 0.113 Uiso 1 1 calc R U . . .
C56 C 0.8728(3) 0.7361(3) 0.15247(11) 0.0728(7) Uani 1 1 d . . . . .
H56 H 0.891007 0.725332 0.189456 0.087 Uiso 1 1 calc R U . . .
C57 C 1.1259(2) 0.3842(2) 0.13017(8) 0.0572(5) Uani 1 1 d . . . . .
C58 C 1.2009(3) 0.4270(3) 0.08307(10) 0.0668(6) Uani 1 1 d . . . . .
H58 H 1.167431 0.522039 0.067707 0.080 Uiso 1 1 calc R U . . .
C59 C 1.3244(3) 0.3294(3) 0.05910(12) 0.0824(8) Uani 1 1 d . . . . .
H59 H 1.372079 0.359284 0.026939 0.099 Uiso 1 1 calc R U . . .
C60 C 1.3785(3) 0.1905(3) 0.08129(13) 0.0920(9) Uani 1 1 d . . . . .
H60 H 1.463733 0.126010 0.065197 0.110 Uiso 1 1 calc R U . . .
C61 C 1.3056(3) 0.1466(3) 0.12771(12) 0.0875(8) Uani 1 1 d . . . . .
H61 H 1.341546 0.051441 0.143122 0.105 Uiso 1 1 calc R U . . .
C62 C 1.1798(3) 0.2418(3) 0.15180(10) 0.0724(7) Uani 1 1 d . . . . .
H62 H 1.130495 0.210245 0.182907 0.087 Uiso 1 1 calc R U . . .
C43 C 0.9124(5) 0.3531(6) 0.43004(16) 0.0965(14) Uani 0.7 1 d . . P A 1
H43 H 0.994496 0.369681 0.419427 0.116 Uiso 0.7 1 calc R U P A 1
C44 C 0.8718(5) 0.3258(6) 0.48601(15) 0.1005(15) Uani 0.7 1 d . . P A 1
H44 H 0.924912 0.327180 0.512566 0.121 Uiso 0.7 1 calc R U P A 1
C43B C 0.9512(9) 0.2249(13) 0.4222(3) 0.084(3) Uani 0.3 1 d . . P A 2
H43B H 1.042473 0.174703 0.405134 0.101 Uiso 0.3 1 calc R U P A 2
C44B C 0.9146(9) 0.1868(12) 0.4773(4) 0.087(3) Uani 0.3 1 d . . P A 2
H44B H 0.975625 0.105458 0.498794 0.105 Uiso 0.3 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
O1 H1 0.8200 . ?
O1 C2 1.356(3) . ?
N1 C1 1.414(3) . ?
N1 C7 1.246(3) . ?
N2 C17 1.417(2) . ?
N2 C20 1.420(2) . ?
N2 C26 1.420(3) . ?
C1 C2 1.378(3) . ?
C1 C6 1.364(4) . ?
C2 C3 1.372(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.336(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.351(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.462(3) . ?
C8 C9 1.358(4) . ?
C8 C13 1.356(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.360(3) . ?
C11 C12 1.382(3) . ?
C11 C14 1.487(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(3) . ?
C14 C19 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(3) . ?
C17 C18 1.385(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(3) . ?
C20 C25 1.375(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.354(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(3) . ?
C26 C31 1.385(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(3) . ?
C31 H31 0.9300 . ?
O2 H2 0.8200 . ?
O2 C32 1.353(3) . ?
N3 C33 1.412(3) . ?
N3 C38 1.225(3) . ?
N4 C48 1.425(3) . ?
N4 C51 1.421(3) . ?
N4 C57 1.407(3) . ?
C32 C33 1.383(3) . ?
C32 C37 1.381(3) . ?
C33 C34 1.371(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.361(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.354(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.454(4) . ?
C39 C40 1.330(4) . ?
C39 C44 1.391(5) . ?
C39 C44B 1.677(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.356(3) . ?
C42 C45 1.477(3) . ?
C42 C43 1.393(5) . ?
C42 C43B 1.571(10) . ?
C45 C46 1.386(3) . ?
C45 C50 1.395(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.373(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(3) . ?
C48 C49 1.384(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.372(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(3) . ?
C51 C56 1.380(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.373(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.352(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.373(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.383(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.388(3) . ?
C57 C62 1.384(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.373(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.356(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.369(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.377(3) . ?
C62 H62 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.370(5) . ?
C44 H44 0.9300 . ?
C43B H43B 0.9300 . ?
C43B C44B 1.360(11) . ?
C44B H44B 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
C2 O1 H1 109.5 . . ?
C7 N1 C1 123.3(2) . . ?
C17 N2 C20 121.29(17) . . ?
C17 N2 C26 119.84(16) . . ?
C26 N2 C20 118.62(16) . . ?
C2 C1 N1 114.5(2) . . ?
C6 C1 N1 128.1(2) . . ?
C6 C1 C2 117.4(2) . . ?
O1 C2 C1 119.2(2) . . ?
O1 C2 C3 118.9(3) . . ?
C3 C2 C1 121.9(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C7 H7 118.2 . . ?
N1 C7 C8 123.5(2) . . ?
C8 C7 H7 118.2 . . ?
C9 C8 C7 121.4(2) . . ?
C13 C8 C7 121.8(2) . . ?
C13 C8 C9 116.8(2) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.1(3) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 115.5(2) . . ?
C10 C11 C14 122.3(2) . . ?
C12 C11 C14 122.2(2) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C12 121.4(2) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C11 121.7(2) . . ?
C19 C14 C11 122.29(19) . . ?
C19 C14 C15 115.94(19) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(2) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 N2 122.01(19) . . ?
C16 C17 C18 118.30(19) . . ?
C18 C17 N2 119.69(19) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 118.8 . . ?
C18 C19 C14 122.4(2) . . ?
C18 C19 H19 118.8 . . ?
C21 C20 N2 120.27(19) . . ?
C25 C20 N2 121.36(19) . . ?
C25 C20 C21 118.4(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.6(2) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 120.1(2) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 N2 119.98(19) . . ?
C27 C26 C31 118.7(2) . . ?
C31 C26 N2 121.35(18) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(2) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.23(19) . . ?
C30 C31 H31 119.9 . . ?
C32 O2 H2 109.5 . . ?
C38 N3 C33 123.2(2) . . ?
C51 N4 C48 117.91(18) . . ?
C57 N4 C48 120.27(18) . . ?
C57 N4 C51 121.49(17) . . ?
O2 C32 C33 119.6(2) . . ?
O2 C32 C37 119.9(3) . . ?
C37 C32 C33 120.5(3) . . ?
C32 C33 N3 114.2(2) . . ?
C34 C33 N3 127.2(2) . . ?
C34 C33 C32 118.6(2) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
N3 C38 H38 117.5 . . ?
N3 C38 C39 124.9(3) . . ?
C39 C38 H38 117.5 . . ?
C38 C39 C44B 115.8(4) . . ?
C40 C39 C38 123.3(3) . . ?
C40 C39 C44 115.1(3) . . ?
C40 C39 C44B 106.5(4) . . ?
C44 C39 C38 120.0(3) . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 118.2 . . ?
C42 C41 C40 123.6(2) . . ?
C42 C41 H41 118.2 . . ?
C41 C42 C45 123.7(2) . . ?
C41 C42 C43 113.1(3) . . ?
C41 C42 C43B 108.9(4) . . ?
C45 C42 C43B 115.3(4) . . ?
C43 C42 C45 121.3(2) . . ?
C46 C45 C42 121.9(2) . . ?
C46 C45 C50 116.6(2) . . ?
C50 C45 C42 121.5(2) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(2) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 120.9(2) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 N4 120.7(2) . . ?
C47 C48 C49 118.2(2) . . ?
C49 C48 N4 121.1(2) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(2) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.6(2) . . ?
C49 C50 H50 119.2 . . ?
C52 C51 N4 121.1(2) . . ?
C52 C51 C56 118.9(2) . . ?
C56 C51 N4 119.9(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.9(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(3) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.0(3) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 N4 121.3(2) . . ?
C62 C57 N4 120.71(19) . . ?
C62 C57 C58 118.0(2) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(2) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.5(2) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 119.0(3) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C57 C62 H62 119.7 . . ?
C61 C62 C57 120.6(2) . . ?
C61 C62 H62 119.7 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.7(3) . . ?
C44 C43 H43 119.2 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.1(4) . . ?
C43 C44 H44 119.5 . . ?
C42 C43B H43B 121.2 . . ?
C44B C43B C42 117.6(7) . . ?
C44B C43B H43B 121.2 . . ?
C39 C44B H44B 122.2 . . ?
C43B C44B C39 115.7(8) . . ?
C43B C44B H44B 122.2 . . ?

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
O1 C2 C3 C4 -179.8(3) . . . . ?
N1 C1 C2 O1 0.0(4) . . . . ?
N1 C1 C2 C3 179.7(2) . . . . ?
N1 C1 C6 C5 179.6(4) . . . . ?
N1 C7 C8 C9 -171.9(3) . . . . ?
N1 C7 C8 C13 10.2(5) . . . . ?
N2 C17 C18 C19 179.8(2) . . . . ?
N2 C20 C21 C22 178.9(2) . . . . ?
N2 C20 C25 C24 -178.7(2) . . . . ?
N2 C26 C27 C28 177.9(2) . . . . ?
N2 C26 C31 C30 -178.7(2) . . . . ?
C1 N1 C7 C8 -178.6(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C6 C1 C2 O1 -179.5(3) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C7 N1 C1 C2 171.5(3) . . . . ?
C7 N1 C1 C6 -9.0(5) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C7 C8 C13 C12 -178.9(3) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C8 C13 C12 3.2(4) . . . . ?
C9 C10 C11 C12 2.5(5) . . . . ?
C9 C10 C11 C14 -178.0(3) . . . . ?
C10 C11 C12 C13 -2.9(4) . . . . ?
C10 C11 C14 C15 12.1(4) . . . . ?
C10 C11 C14 C19 -169.8(3) . . . . ?
C11 C12 C13 C8 0.0(5) . . . . ?
C11 C14 C15 C16 178.8(2) . . . . ?
C11 C14 C19 C18 -179.6(2) . . . . ?
C12 C11 C14 C15 -168.5(3) . . . . ?
C12 C11 C14 C19 9.6(4) . . . . ?
C13 C8 C9 C10 -3.5(6) . . . . ?
C14 C11 C12 C13 177.7(2) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C14 C19 C18 -1.4(3) . . . . ?
C15 C16 C17 N2 179.4(2) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 N2 C20 C21 138.0(2) . . . . ?
C17 N2 C20 C25 -43.4(3) . . . . ?
C17 N2 C26 C27 137.4(2) . . . . ?
C17 N2 C26 C31 -43.7(3) . . . . ?
C17 C18 C19 C14 1.0(3) . . . . ?
C19 C14 C15 C16 0.6(4) . . . . ?
C20 N2 C17 C16 -32.9(3) . . . . ?
C20 N2 C17 C18 147.7(2) . . . . ?
C20 N2 C26 C27 -48.3(3) . . . . ?
C20 N2 C26 C31 130.6(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C20 C25 C24 -0.2(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C20 -0.4(4) . . . . ?
C25 C20 C21 C22 0.3(3) . . . . ?
C26 N2 C17 C16 141.3(2) . . . . ?
C26 N2 C17 C18 -38.2(3) . . . . ?
C26 N2 C20 C21 -36.2(3) . . . . ?
C26 N2 C20 C25 142.4(2) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C27 C26 C31 C30 0.1(3) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C30 C31 C26 0.8(3) . . . . ?
C31 C26 C27 C28 -1.0(3) . . . . ?
O2 C32 C33 N3 -1.4(4) . . . . ?
O2 C32 C33 C34 -179.9(3) . . . . ?
O2 C32 C37 C36 -179.2(3) . . . . ?
N3 C33 C34 C35 -179.5(3) . . . . ?
N3 C38 C39 C40 0.1(7) . . . . ?
N3 C38 C39 C44 165.0(5) . . . . ?
N3 C38 C39 C44B -133.8(6) . . . . ?
N4 C48 C49 C50 -178.8(2) . . . . ?
N4 C51 C52 C53 -175.9(2) . . . . ?
N4 C51 C56 C55 177.3(2) . . . . ?
N4 C57 C58 C59 179.3(2) . . . . ?
N4 C57 C62 C61 -177.8(2) . . . . ?
C32 C33 C34 C35 -1.2(5) . . . . ?
C33 N3 C38 C39 177.5(3) . . . . ?
C33 C32 C37 C36 0.4(4) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C35 C36 C37 -0.3(5) . . . . ?
C35 C36 C37 C32 -0.5(5) . . . . ?
C37 C32 C33 N3 179.0(2) . . . . ?
C37 C32 C33 C34 0.5(4) . . . . ?
C38 N3 C33 C32 176.4(3) . . . . ?
C38 N3 C33 C34 -5.2(5) . . . . ?
C38 C39 C40 C41 -178.3(3) . . . . ?
C38 C39 C44 C43 176.6(5) . . . . ?
C38 C39 C44B C43B -176.8(8) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C39 C44 C43 -17.3(8) . . . . ?
C40 C39 C44B C43B 42.1(10) . . . . ?
C40 C41 C42 C45 180.0(3) . . . . ?
C40 C41 C42 C43 -15.7(5) . . . . ?
C40 C41 C42 C43B 39.6(6) . . . . ?
C41 C42 C45 C46 8.8(4) . . . . ?
C41 C42 C45 C50 -172.7(3) . . . . ?
C41 C42 C43 C44 14.0(7) . . . . ?
C41 C42 C43B C44B -32.9(11) . . . . ?
C42 C45 C46 C47 180.0(2) . . . . ?
C42 C45 C50 C49 -179.4(3) . . . . ?
C42 C43 C44 C39 2.0(9) . . . . ?
C42 C43B C44B C39 -5.6(14) . . . . ?
C45 C42 C43 C44 178.8(4) . . . . ?
C45 C42 C43B C44B -177.1(8) . . . . ?
C45 C46 C47 C48 -1.0(4) . . . . ?
C46 C45 C50 C49 -0.8(4) . . . . ?
C46 C47 C48 N4 179.4(2) . . . . ?
C46 C47 C48 C49 0.0(3) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
C48 N4 C51 C52 -141.2(2) . . . . ?
C48 N4 C51 C56 39.5(3) . . . . ?
C48 N4 C57 C58 -153.6(2) . . . . ?
C48 N4 C57 C62 25.5(3) . . . . ?
C48 C49 C50 C45 -0.2(4) . . . . ?
C50 C45 C46 C47 1.4(4) . . . . ?
C51 N4 C48 C47 52.1(3) . . . . ?
C51 N4 C48 C49 -128.5(2) . . . . ?
C51 N4 C57 C58 19.7(3) . . . . ?
C51 N4 C57 C62 -161.2(2) . . . . ?
C51 C52 C53 C54 -2.2(4) . . . . ?
C52 C51 C56 C55 -2.1(3) . . . . ?
C52 C53 C54 C55 -0.6(4) . . . . ?
C53 C54 C55 C56 2.0(4) . . . . ?
C54 C55 C56 C51 -0.6(4) . . . . ?
C56 C51 C52 C53 3.5(3) . . . . ?
C57 N4 C48 C47 -134.4(2) . . . . ?
C57 N4 C48 C49 45.1(3) . . . . ?
C57 N4 C51 C52 45.4(3) . . . . ?
C57 N4 C51 C56 -134.0(2) . . . . ?
C57 C58 C59 C60 -1.8(4) . . . . ?
C58 C57 C62 C61 1.2(4) . . . . ?
C58 C59 C60 C61 1.8(4) . . . . ?
C59 C60 C61 C62 -0.3(5) . . . . ?
C60 C61 C62 C57 -1.2(4) . . . . ?
C62 C57 C58 C59 0.2(3) . . . . ?
C43 C42 C45 C46 -154.4(4) . . . . ?
C43 C42 C45 C50 24.2(5) . . . . ?
C44 C39 C40 C41 16.1(6) . . . . ?
C43B C42 C45 C46 147.0(5) . . . . ?
C43B C42 C45 C50 -34.5(6) . . . . ?
C44B C39 C40 C41 -40.9(6) . . . . ?

_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 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_ld-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2107082'
loop_
_audit_author_name
_audit_author_address
'Li Da'
;Technology of Tai Yuan University
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H24 N2 O)'
_chemical_formula_sum            'C62 H48 N4 O2'
_chemical_formula_weight         881.04
_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'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   26.9099(11)
_cell_length_b                   9.5273(3)
_cell_length_c                   19.2556(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.442(4)
_cell_angle_gamma                90
_cell_volume                     4683.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11931
_cell_measurement_temperature    301.95(10)
_cell_measurement_theta_max      30.9930
_cell_measurement_theta_min      2.1030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.090
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.95(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 0.792
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  24.00   0.50    1.00    --    3.78  94.00 -56.00  102
  2  ω    -49.00  65.00   0.50    1.00    --   -6.59   0.00-180.00  228
  3  ω    -27.00  20.00   0.50    1.00    --    3.78 -94.00-167.00   94
  4  ω     -6.00  30.00   0.50    1.00    --    3.78 -99.00 120.00   72
  5  ω    -17.00  16.00   0.50    1.00    --   -6.59 -99.00 150.00   66
;
_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      0.0256174000
_diffrn_orient_matrix_UB_12      -0.0259877000
_diffrn_orient_matrix_UB_13      0.0051402000
_diffrn_orient_matrix_UB_21      -0.0067640000
_diffrn_orient_matrix_UB_22      -0.0640094000
_diffrn_orient_matrix_UB_23      0.0135328000
_diffrn_orient_matrix_UB_31      -0.0083668000
_diffrn_orient_matrix_UB_32      -0.0277656000
_diffrn_orient_matrix_UB_33      -0.0360326000
_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                6540
_reflns_number_total             11907
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         11907
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.080
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44),
  C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.32962(5) 0.63985(12) 0.54287(7) 0.0680(3) Uani 1 1 d . . . . .
H1 H 0.360960 0.654543 0.550823 0.102 Uiso 1 1 calc R U . . .
N1 N 0.41291(5) 0.78429(15) 0.55179(7) 0.0588(3) Uani 1 1 d . . . . .
N2 N 0.79618(5) 0.64329(17) 0.67626(7) 0.0654(4) Uani 1 1 d . . . . .
C1 C 0.30272(6) 0.76025(16) 0.52178(8) 0.0523(4) Uani 1 1 d . . . . .
C2 C 0.32796(6) 0.88664(16) 0.51597(8) 0.0534(4) Uani 1 1 d . . . . .
C3 C 0.29674(7) 1.00524(19) 0.49137(10) 0.0689(5) Uani 1 1 d . . . . .
H3 H 0.312536 1.089881 0.486514 0.083 Uiso 1 1 calc R U . . .
C4 C 0.24327(8) 0.9992(2) 0.47426(11) 0.0763(5) Uani 1 1 d . . . . .
H4 H 0.223116 1.079061 0.457682 0.092 Uiso 1 1 calc R U . . .
C5 C 0.21964(7) 0.8752(2) 0.48168(10) 0.0682(5) Uani 1 1 d . . . . .
H5 H 0.183436 0.871475 0.470760 0.082 Uiso 1 1 calc R U . . .
C6 C 0.24883(7) 0.75699(18) 0.50496(9) 0.0604(4) Uani 1 1 d . . . . .
H6 H 0.232307 0.673394 0.509566 0.073 Uiso 1 1 calc R U . . .
C7 C 0.38419(7) 0.89322(18) 0.53219(9) 0.0598(4) Uani 1 1 d . . . . .
H7 H 0.399797 0.978675 0.528268 0.072 Uiso 1 1 calc R U . . .
C8 C 0.46772(6) 0.78311(18) 0.56653(9) 0.0563(4) Uani 1 1 d . . . . .
C9 C 0.49032(7) 0.65255(19) 0.56645(11) 0.0720(5) Uani 1 1 d . . . . .
H9 H 0.469235 0.572938 0.557286 0.086 Uiso 1 1 calc R U . . .
C10 C 0.54311(7) 0.63857(19) 0.57961(12) 0.0732(5) Uani 1 1 d . . . . .
H10 H 0.556905 0.549294 0.578882 0.088 Uiso 1 1 calc R U . . .
C11 C 0.57665(6) 0.75247(16) 0.59395(9) 0.0565(4) Uani 1 1 d . . . . .
C12 C 0.55353(7) 0.88297(18) 0.59460(11) 0.0687(5) Uani 1 1 d . . . . .
H12 H 0.574748 0.962309 0.604725 0.082 Uiso 1 1 calc R U . . .
C13 C 0.50064(7) 0.89889(19) 0.58087(11) 0.0701(5) Uani 1 1 d . . . . .
H13 H 0.486726 0.988145 0.581184 0.084 Uiso 1 1 calc R U . . .
C14 C 0.63350(6) 0.73311(17) 0.60998(9) 0.0562(4) Uani 1 1 d . . . . .
C15 C 0.65316(7) 0.62232(18) 0.57847(10) 0.0629(4) Uani 1 1 d . . . . .
H15 H 0.629919 0.566657 0.543201 0.076 Uiso 1 1 calc R U . . .
C16 C 0.70589(7) 0.59376(18) 0.59834(9) 0.0623(4) Uani 1 1 d . . . . .
H16 H 0.717622 0.518180 0.577209 0.075 Uiso 1 1 calc R U . . .
C17 C 0.74177(6) 0.67647(18) 0.64954(9) 0.0576(4) Uani 1 1 d . . . . .
C18 C 0.72298(7) 0.79097(19) 0.67812(9) 0.0631(4) Uani 1 1 d . . . . .
H18 H 0.746515 0.850610 0.710626 0.076 Uiso 1 1 calc R U . . .
C19 C 0.67020(6) 0.81777(18) 0.65923(9) 0.0615(4) Uani 1 1 d . . . . .
H19 H 0.658744 0.894454 0.679895 0.074 Uiso 1 1 calc R U . . .
C20 C 0.82341(6) 0.58936(18) 0.63083(9) 0.0586(4) Uani 1 1 d . . . . .
C21 C 0.80730(7) 0.61865(18) 0.55598(10) 0.0643(4) Uani 1 1 d . . . . .
H21 H 0.778198 0.675478 0.535803 0.077 Uiso 1 1 calc R U . . .
C22 C 0.83379(9) 0.5648(2) 0.51183(11) 0.0758(5) Uani 1 1 d . . . . .
H22 H 0.822210 0.585588 0.462082 0.091 Uiso 1 1 calc R U . . .
C23 C 0.87674(9) 0.4815(3) 0.53921(14) 0.0894(6) Uani 1 1 d . . . . .
H23 H 0.894201 0.444531 0.508675 0.107 Uiso 1 1 calc R U . . .
C24 C 0.89361(8) 0.4534(3) 0.61291(14) 0.0880(6) Uani 1 1 d . . . . .
H24 H 0.923212 0.398043 0.632501 0.106 Uiso 1 1 calc R U . . .
C25 C 0.86741(7) 0.5058(2) 0.65859(11) 0.0738(5) Uani 1 1 d . . . . .
H25 H 0.879408 0.484862 0.708305 0.089 Uiso 1 1 calc R U . . .
C26 C 0.81870(7) 0.64241(19) 0.75400(9) 0.0627(4) Uani 1 1 d . . . . .
C27 C 0.79514(8) 0.5667(3) 0.79507(11) 0.0810(6) Uani 1 1 d . U . . .
H27 H 0.766186 0.511071 0.772221 0.097 Uiso 1 1 calc R U . . .
C28 C 0.81438(14) 0.5728(4) 0.87080(15) 0.1287(12) Uani 1 1 d . U . . .
H28 H 0.798229 0.522196 0.898978 0.154 Uiso 1 1 calc R U . . .
C29 C 0.85734(19) 0.6540(5) 0.90380(17) 0.1528(19) Uani 1 1 d . U . . .
H29 H 0.870186 0.659141 0.954599 0.183 Uiso 1 1 calc R U . . .
C30 C 0.88108(14) 0.7263(3) 0.8633(2) 0.1405(15) Uani 1 1 d . U . . .
H30 H 0.910251 0.780943 0.886519 0.169 Uiso 1 1 calc R U . . .
C31 C 0.86271(9) 0.7205(2) 0.78750(13) 0.0976(8) Uani 1 1 d . U . . .
H31 H 0.879875 0.768704 0.759776 0.117 Uiso 1 1 calc R U . . .
O2 O 0.42352(5) 0.38986(16) 0.61440(10) 0.0943(5) Uani 1 1 d . . . . .
H2 H 0.454359 0.366773 0.624590 0.142 Uiso 1 1 calc R U . . .
N3 N 0.50799(5) 0.24601(15) 0.67818(8) 0.0624(4) Uani 1 1 d . . . . .
N4 N 0.89330(5) 0.14962(17) 0.78571(7) 0.0660(4) Uani 1 1 d . . . . .
C32 C 0.39773(7) 0.2947(2) 0.64203(10) 0.0655(4) Uani 1 1 d . . . . .
C33 C 0.42425(7) 0.18501(19) 0.68660(10) 0.0619(4) Uani 1 1 d . . . . .
C34 C 0.39495(8) 0.0905(2) 0.71316(12) 0.0842(6) Uani 1 1 d . . . . .
H34 H 0.411804 0.016384 0.742709 0.101 Uiso 1 1 calc R U . . .
C35 C 0.34199(9) 0.1050(3) 0.69655(14) 0.0929(7) Uani 1 1 d . . . . .
H35 H 0.323010 0.041065 0.714625 0.111 Uiso 1 1 calc R U . . .
C36 C 0.31680(8) 0.2146(3) 0.65291(13) 0.0846(6) Uani 1 1 d . . . . .
H36 H 0.280742 0.224471 0.641823 0.102 Uiso 1 1 calc R U . . .
C37 C 0.34407(7) 0.3088(2) 0.62571(12) 0.0779(5) Uani 1 1 d . . . . .
H37 H 0.326620 0.382425 0.596263 0.093 Uiso 1 1 calc R U . . .
C38 C 0.48021(7) 0.1673(2) 0.70439(10) 0.0663(4) Uani 1 1 d . . . . .
H38 H 0.496512 0.095580 0.736224 0.080 Uiso 1 1 calc R U . . .
C39 C 0.56251(6) 0.22620(17) 0.69568(9) 0.0569(4) Uani 1 1 d . . . . .
C40 C 0.58535(6) 0.25871(18) 0.64293(9) 0.0609(4) Uani 1 1 d . . . . .
H40 H 0.564520 0.291327 0.597529 0.073 Uiso 1 1 calc R U . . .
C41 C 0.63838(6) 0.24376(18) 0.65625(9) 0.0605(4) Uani 1 1 d . . . . .
H41 H 0.652581 0.265942 0.619426 0.073 Uiso 1 1 calc R U . . .
C42 C 0.67148(6) 0.19613(16) 0.72364(8) 0.0499(3) Uani 1 1 d . . . . .
C43 C 0.64753(7) 0.1650(2) 0.77578(10) 0.0765(6) Uani 1 1 d . . . . .
H43 H 0.668111 0.133242 0.821509 0.092 Uiso 1 1 calc R U . . .
C44 C 0.59455(7) 0.1793(3) 0.76244(10) 0.0816(6) Uani 1 1 d . . . . .
H44 H 0.580121 0.156904 0.799001 0.098 Uiso 1 1 calc R U . . .
C45 C 0.72873(6) 0.18055(16) 0.73885(8) 0.0506(4) Uani 1 1 d . . . . .
C46 C 0.75320(6) 0.21861(19) 0.68832(9) 0.0595(4) Uani 1 1 d . . . . .
H46 H 0.732785 0.252069 0.642879 0.071 Uiso 1 1 calc R U . . .
C47 C 0.80630(6) 0.20892(19) 0.70262(9) 0.0605(4) Uani 1 1 d . . . . .
H47 H 0.821169 0.237936 0.667501 0.073 Uiso 1 1 calc R U . . .
C48 C 0.83807(6) 0.15630(19) 0.76890(8) 0.0567(4) Uani 1 1 d . . . . .
C49 C 0.81408(7) 0.1132(2) 0.81876(10) 0.0761(6) Uani 1 1 d . . . . .
H49 H 0.834308 0.074784 0.863076 0.091 Uiso 1 1 calc R U . . .
C50 C 0.76097(7) 0.1259(2) 0.80443(9) 0.0714(5) Uani 1 1 d . . . . .
H50 H 0.746180 0.097048 0.839655 0.086 Uiso 1 1 calc R U . . .
C51 C 0.92475(6) 0.19380(19) 0.85646(8) 0.0569(4) Uani 1 1 d . . . . .
C52 C 0.91051(7) 0.3112(2) 0.88761(10) 0.0699(5) Uani 1 1 d . . . . .
H52 H 0.881242 0.362615 0.861259 0.084 Uiso 1 1 calc R U . . .
C53 C 0.93904(7) 0.3531(2) 0.95715(10) 0.0740(5) Uani 1 1 d . . . . .
H53 H 0.928321 0.430897 0.977907 0.089 Uiso 1 1 calc R U . . .
C54 C 0.98317(7) 0.2811(2) 0.99608(10) 0.0706(5) Uani 1 1 d . . . . .
H54 H 1.002601 0.309937 1.042960 0.085 Uiso 1 1 calc R U . . .
C55 C 0.99819(7) 0.1666(2) 0.96508(10) 0.0710(5) Uani 1 1 d . . . . .
H55 H 1.028491 0.118468 0.990839 0.085 Uiso 1 1 calc R U . . .
C56 C 0.96909(7) 0.12085(19) 0.89599(9) 0.0650(4) Uani 1 1 d . . . . .
H56 H 0.979341 0.041159 0.876156 0.078 Uiso 1 1 calc R U . . .
C57 C 0.91626(6) 0.09430(19) 0.73511(9) 0.0587(4) Uani 1 1 d . . . . .
C58 C 0.89036(7) -0.0066(2) 0.68441(9) 0.0671(5) Uani 1 1 d . . . . .
H58 H 0.856747 -0.034308 0.682147 0.081 Uiso 1 1 calc R U . . .
C59 C 0.91387(9) -0.0662(2) 0.63739(11) 0.0803(6) Uani 1 1 d . . . . .
H59 H 0.895881 -0.133268 0.603656 0.096 Uiso 1 1 calc R U . . .
C60 C 0.96317(9) -0.0278(3) 0.63994(11) 0.0873(6) Uani 1 1 d . . . . .
H60 H 0.979315 -0.070211 0.609208 0.105 Uiso 1 1 calc R U . . .
C61 C 0.98879(8) 0.0745(3) 0.68857(12) 0.0869(6) Uani 1 1 d . . . . .
H61 H 1.022200 0.102340 0.689866 0.104 Uiso 1 1 calc R U . . .
C62 C 0.96563(7) 0.1366(2) 0.73551(10) 0.0729(5) Uani 1 1 d . . . . .
H62 H 0.983208 0.206792 0.767407 0.088 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
O1 H1 0.8200 . ?
O1 C1 1.3487(19) . ?
N1 C7 1.277(2) . ?
N1 C8 1.411(2) . ?
N2 C17 1.425(2) . ?
N2 C20 1.404(2) . ?
N2 C26 1.426(2) . ?
C1 C2 1.404(2) . ?
C1 C6 1.383(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.447(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.385(2) . ?
C8 C13 1.387(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(2) . ?
C11 C12 1.392(2) . ?
C11 C14 1.473(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(2) . ?
C14 C19 1.390(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(2) . ?
C17 C18 1.387(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(2) . ?
C20 C25 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(3) . ?
C26 C31 1.375(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.343(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9300 . ?
O2 H2 0.8200 . ?
O2 C32 1.349(2) . ?
N3 C38 1.271(2) . ?
N3 C39 1.410(2) . ?
N4 C48 1.419(2) . ?
N4 C51 1.421(2) . ?
N4 C57 1.411(2) . ?
C32 C33 1.397(3) . ?
C32 C37 1.384(2) . ?
C33 C34 1.396(3) . ?
C33 C38 1.445(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.365(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.365(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.378(2) . ?
C39 C44 1.376(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.397(2) . ?
C42 C43 1.386(2) . ?
C42 C45 1.482(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(2) . ?
C45 C50 1.388(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.370(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(2) . ?
C48 C49 1.378(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.372(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(3) . ?
C51 C56 1.383(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.375(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.365(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.383(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.390(3) . ?
C57 C62 1.386(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.380(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.362(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.376(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.383(3) . ?
C62 H62 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
C1 O1 H1 109.5 . . ?
C7 N1 C8 124.19(14) . . ?
C17 N2 C26 115.28(14) . . ?
C20 N2 C17 122.36(14) . . ?
C20 N2 C26 121.30(13) . . ?
O1 C1 C2 121.75(14) . . ?
O1 C1 C6 118.34(14) . . ?
C6 C1 C2 119.90(15) . . ?
C1 C2 C7 121.28(14) . . ?
C3 C2 C1 117.78(15) . . ?
C3 C2 C7 120.90(15) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.32(17) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.78(18) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.51(17) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.70(16) . . ?
C5 C6 H6 119.7 . . ?
N1 C7 C2 121.48(15) . . ?
N1 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 N1 115.99(15) . . ?
C9 C8 C13 117.49(15) . . ?
C13 C8 N1 126.51(15) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.18(16) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.33(17) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C12 115.94(16) . . ?
C10 C11 C14 120.85(15) . . ?
C12 C11 C14 123.18(14) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.45(16) . . ?
C13 C12 H12 118.8 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.61(16) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C11 120.83(14) . . ?
C19 C14 C11 122.47(15) . . ?
C19 C14 C15 116.62(15) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.75(15) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.70(16) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 N2 122.36(15) . . ?
C16 C17 C18 118.02(15) . . ?
C18 C17 N2 119.53(15) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.13(15) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.64(16) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 N2 121.16(15) . . ?
C25 C20 N2 121.36(16) . . ?
C25 C20 C21 117.48(17) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.89(18) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.4(2) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(2) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.49(19) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 N2 119.34(17) . . ?
C27 C26 C31 120.2(2) . . ?
C31 C26 N2 120.42(19) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 118.9(3) . . ?
C26 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C32 O2 H2 109.5 . . ?
C38 N3 C39 121.63(15) . . ?
C48 N4 C51 117.93(13) . . ?
C57 N4 C48 121.02(13) . . ?
C57 N4 C51 120.98(13) . . ?
O2 C32 C33 121.24(15) . . ?
O2 C32 C37 118.37(17) . . ?
C37 C32 C33 120.39(17) . . ?
C32 C33 C38 121.65(16) . . ?
C34 C33 C32 118.01(17) . . ?
C34 C33 C38 120.33(17) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.85(19) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.9(2) . . ?
C36 C37 H37 120.1 . . ?
N3 C38 C33 122.48(17) . . ?
N3 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
C40 C39 N3 117.80(15) . . ?
C44 C39 N3 124.31(15) . . ?
C44 C39 C40 117.88(15) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.17(15) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.74(15) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C45 122.26(14) . . ?
C43 C42 C41 115.87(15) . . ?
C43 C42 C45 121.87(14) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.44(16) . . ?
C44 C43 H43 118.8 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.90(16) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C42 122.05(13) . . ?
C46 C45 C50 115.99(14) . . ?
C50 C45 C42 121.95(14) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 C45 122.60(14) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.64(15) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 N4 121.51(15) . . ?
C49 C48 N4 121.03(14) . . ?
C49 C48 C47 117.44(15) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.42(15) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 H50 119.1 . . ?
C49 C50 C45 121.84(16) . . ?
C49 C50 H50 119.1 . . ?
C52 C51 N4 119.60(14) . . ?
C52 C51 C56 118.58(15) . . ?
C56 C51 N4 121.82(16) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.83(16) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.48(18) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.08(17) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.09(16) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C55 119.90(17) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C58 C57 N4 120.78(15) . . ?
C62 C57 N4 121.08(16) . . ?
C62 C57 C58 118.13(16) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.89(18) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(2) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C61 119.19(19) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.0(2) . . ?
C62 C61 H61 119.5 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.1(2) . . ?
C61 C62 H62 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
O1 C1 C2 C3 177.93(15) . . . . ?
O1 C1 C2 C7 0.2(2) . . . . ?
O1 C1 C6 C5 -178.44(15) . . . . ?
N1 C8 C9 C10 179.60(17) . . . . ?
N1 C8 C13 C12 179.82(17) . . . . ?
N2 C17 C18 C19 -173.29(16) . . . . ?
N2 C20 C21 C22 -179.48(16) . . . . ?
N2 C20 C25 C24 179.82(18) . . . . ?
N2 C26 C27 C28 -175.38(18) . . . . ?
N2 C26 C31 C30 174.8(2) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 C2 C7 N1 0.6(2) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C2 C7 N1 -177.06(16) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C6 C1 C2 C3 -1.4(2) . . . . ?
C6 C1 C2 C7 -179.15(14) . . . . ?
C7 N1 C8 C9 -162.19(17) . . . . ?
C7 N1 C8 C13 17.8(3) . . . . ?
C7 C2 C3 C4 178.49(17) . . . . ?
C8 N1 C7 C2 178.32(14) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C8 C13 C12 -0.2(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C9 C10 C11 C14 178.21(18) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C10 C11 C14 C15 31.5(2) . . . . ?
C10 C11 C14 C19 -145.17(19) . . . . ?
C11 C12 C13 C8 0.9(3) . . . . ?
C11 C14 C15 C16 -173.28(16) . . . . ?
C11 C14 C19 C18 174.47(16) . . . . ?
C12 C11 C14 C15 -150.71(18) . . . . ?
C12 C11 C14 C19 32.6(3) . . . . ?
C13 C8 C9 C10 -0.4(3) . . . . ?
C14 C11 C12 C13 -178.76(17) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C15 C14 C19 C18 -2.4(3) . . . . ?
C15 C16 C17 N2 174.43(16) . . . . ?
C15 C16 C17 C18 -2.0(3) . . . . ?
C16 C17 C18 C19 3.3(3) . . . . ?
C17 N2 C20 C21 27.4(3) . . . . ?
C17 N2 C20 C25 -153.01(17) . . . . ?
C17 N2 C26 C27 51.1(2) . . . . ?
C17 N2 C26 C31 -126.8(2) . . . . ?
C17 C18 C19 C14 -1.0(3) . . . . ?
C19 C14 C15 C16 3.6(3) . . . . ?
C20 N2 C17 C16 39.0(3) . . . . ?
C20 N2 C17 C18 -144.53(18) . . . . ?
C20 N2 C26 C27 -117.4(2) . . . . ?
C20 N2 C26 C31 64.7(2) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C20 C25 C24 -0.5(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C20 -0.5(3) . . . . ?
C25 C20 C21 C22 0.9(3) . . . . ?
C26 N2 C17 C16 -129.27(18) . . . . ?
C26 N2 C17 C18 47.2(2) . . . . ?
C26 N2 C20 C21 -165.00(16) . . . . ?
C26 N2 C20 C25 14.6(3) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C26 C31 C30 -3.1(3) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C29 C30 C31 C26 1.8(4) . . . . ?
C31 C26 C27 C28 2.5(3) . . . . ?
O2 C32 C33 C34 -179.96(19) . . . . ?
O2 C32 C33 C38 -0.8(3) . . . . ?
O2 C32 C37 C36 -179.9(2) . . . . ?
N3 C39 C40 C41 179.21(15) . . . . ?
N3 C39 C44 C43 -178.8(2) . . . . ?
N4 C48 C49 C50 176.67(18) . . . . ?
N4 C51 C52 C53 177.42(17) . . . . ?
N4 C51 C56 C55 -179.17(17) . . . . ?
N4 C57 C58 C59 -176.59(17) . . . . ?
N4 C57 C62 C61 175.87(18) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C32 C33 C38 N3 -3.2(3) . . . . ?
C33 C32 C37 C36 -0.4(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C33 C38 N3 176.00(19) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C35 C36 C37 C32 0.0(3) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
C37 C32 C33 C38 179.79(18) . . . . ?
C38 N3 C39 C40 147.62(18) . . . . ?
C38 N3 C39 C44 -33.8(3) . . . . ?
C38 C33 C34 C35 -179.6(2) . . . . ?
C39 N3 C38 C33 -179.40(16) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C40 C39 C44 C43 -0.2(3) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C40 C41 C42 C45 -179.55(15) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C41 C42 C45 C46 3.1(2) . . . . ?
C41 C42 C45 C50 -176.38(17) . . . . ?
C42 C43 C44 C39 -0.2(4) . . . . ?
C42 C45 C46 C47 177.85(15) . . . . ?
C42 C45 C50 C49 -179.15(18) . . . . ?
C43 C42 C45 C46 -176.48(18) . . . . ?
C43 C42 C45 C50 4.0(3) . . . . ?
C44 C39 C40 C41 0.5(3) . . . . ?
C45 C42 C43 C44 179.86(19) . . . . ?
C45 C46 C47 C48 1.6(3) . . . . ?
C46 C45 C50 C49 1.3(3) . . . . ?
C46 C47 C48 N4 -177.93(16) . . . . ?
C46 C47 C48 C49 0.7(3) . . . . ?
C47 C48 C49 C50 -2.0(3) . . . . ?
C48 N4 C51 C52 -40.6(2) . . . . ?
C48 N4 C51 C56 138.29(18) . . . . ?
C48 N4 C57 C58 -28.2(3) . . . . ?
C48 N4 C57 C62 153.22(17) . . . . ?
C48 C49 C50 C45 1.0(3) . . . . ?
C50 C45 C46 C47 -2.6(3) . . . . ?
C51 N4 C48 C47 135.54(18) . . . . ?
C51 N4 C48 C49 -43.1(3) . . . . ?
C51 N4 C57 C58 148.61(17) . . . . ?
C51 N4 C57 C62 -30.0(3) . . . . ?
C51 C52 C53 C54 1.9(3) . . . . ?
C52 C51 C56 C55 -0.3(3) . . . . ?
C52 C53 C54 C55 -0.5(3) . . . . ?
C53 C54 C55 C56 -1.3(3) . . . . ?
C54 C55 C56 C51 1.7(3) . . . . ?
C56 C51 C52 C53 -1.5(3) . . . . ?
C57 N4 C48 C47 -47.6(2) . . . . ?
C57 N4 C48 C49 133.82(19) . . . . ?
C57 N4 C51 C52 142.54(18) . . . . ?
C57 N4 C51 C56 -38.6(3) . . . . ?
C57 C58 C59 C60 0.3(3) . . . . ?
C58 C57 C62 C61 -2.8(3) . . . . ?
C58 C59 C60 C61 -1.9(3) . . . . ?
C59 C60 C61 C62 1.2(3) . . . . ?
C60 C61 C62 C57 1.2(3) . . . . ?
C62 C57 C58 C59 2.0(3) . . . . ?

_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 1.747
_oxdiff_exptl_absorpt_empirical_full_min 0.428
####################################################################### 
# 
# 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_zhangfang_d
_database_code_depnum_ccdc_archive 'CCDC 2107090'
loop_
_audit_author_name
_audit_author_address
'Li Da'
;Technology of Tai Yuan University
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H13 N O S'
_chemical_formula_sum            'C17 H13 N O S'
_chemical_formula_weight         279.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9514(7)
_cell_length_b                   16.012(3)
_cell_length_c                   16.264(4)
_cell_angle_alpha                63.516(19)
_cell_angle_beta                 82.231(14)
_cell_angle_gamma                85.875(12)
_cell_volume                     1374.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.5110
_cell_measurement_theta_min      6.1010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7995
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        66.585
_diffrn_reflns_theta_max         66.585
_diffrn_reflns_theta_min         5.217
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00  -60.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000  -30.0000 13

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00    8.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -57.0000   90.0000 13

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00   61.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   57.0000   30.0000 22

#__ type_ start__ end____ width___ exp.time_
  4 omega  -23.00    3.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  111.0000 -120.0000 13

#__ type_ start__ end____ width___ exp.time_
  5 omega  -36.00   18.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -78.00  -42.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -57.0000   90.0000 18

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   75.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
  8 omega  -19.00   79.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega   17.00   57.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -180.0000 20

#__ type_ start__ end____ width___ exp.time_
 10 omega  -13.00   75.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 11 omega  145.00  175.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 15

#__ type_ start__ end____ width___ exp.time_
 12 omega  104.00  148.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -60.0000 22

#__ type_ start__ end____ width___ exp.time_
 13 omega   96.00  132.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 18

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00  127.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   93.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00   89.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 24

#__ type_ start__ end____ width___ exp.time_
 17 omega   88.00  114.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 13

#__ type_ start__ end____ width___ exp.time_
 18 omega  106.00  174.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 19 omega   35.00   93.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 20 omega   37.00   91.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   84.00  114.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 15

#__ type_ start__ end____ width___ exp.time_
 22 omega   61.00   91.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 15

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00   86.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   42.00   82.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 20

#__ type_ start__ end____ width___ exp.time_
 25 omega   72.00   98.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000    0.0000 13

#__ type_ start__ end____ width___ exp.time_
 26 omega   49.00  139.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
 27 omega   34.00  164.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   90.0000 65
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0062439000
_diffrn_orient_matrix_UB_12      -0.0190290000
_diffrn_orient_matrix_UB_13      -0.0851591000
_diffrn_orient_matrix_UB_21      -0.0084859000
_diffrn_orient_matrix_UB_22      -0.1057123000
_diffrn_orient_matrix_UB_23      0.0634940000
_diffrn_orient_matrix_UB_31      -0.2610649000
_diffrn_orient_matrix_UB_32      0.0043942000
_diffrn_orient_matrix_UB_33      0.0082130000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3263
_reflns_number_total             4659
_reflns_odcompleteness_completeness 96.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1031P)²+0.2629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.2050
_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), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
S1 S 0.19595(17) 0.14634(8) 0.13646(7) 0.0723(3) Uani 1 1 d . . . . .
O1 O -0.6072(4) -0.1522(2) 0.6764(2) 0.0696(7) Uani 1 1 d . . . . .
H1 H -0.509(8) -0.130(3) 0.630(3) 0.096(17) Uiso 1 1 d . . . . .
N1 N -0.1963(4) -0.18741(19) 0.61408(19) 0.0532(7) Uani 1 1 d . . . . .
C1 C -0.2840(5) -0.2533(2) 0.7028(2) 0.0506(7) Uani 1 1 d . . . . .
C2 C -0.5034(6) -0.2313(3) 0.7316(2) 0.0543(8) Uani 1 1 d . . . . .
C3 C -0.6146(6) -0.2905(3) 0.8172(3) 0.0656(10) Uani 1 1 d . . . . .
H3 H -0.7601 -0.2758 0.8363 0.079 Uiso 1 1 calc R . . . .
C4 C -0.5072(7) -0.3707(3) 0.8732(3) 0.0736(11) Uani 1 1 d . . . . .
H4 H -0.5805 -0.4100 0.9307 0.088 Uiso 1 1 calc R . . . .
C5 C -0.2931(7) -0.3937(3) 0.8457(3) 0.0729(11) Uani 1 1 d . . . . .
H5 H -0.2236 -0.4488 0.8841 0.087 Uiso 1 1 calc R . . . .
C6 C -0.1809(6) -0.3356(2) 0.7613(3) 0.0616(9) Uani 1 1 d . . . . .
H6 H -0.0355 -0.3514 0.7433 0.074 Uiso 1 1 calc R . . . .
C7 C 0.0068(5) -0.1905(2) 0.5798(2) 0.0537(8) Uani 1 1 d . . . . .
H7 H 0.1034 -0.2369 0.6157 0.064 Uiso 1 1 calc R . . . .
C8 C 0.0956(5) -0.1250(2) 0.4869(2) 0.0504(7) Uani 1 1 d . . . . .
C9 C -0.0387(5) -0.0526(2) 0.4293(2) 0.0541(8) Uani 1 1 d . . . . .
H9 H -0.1869 -0.0444 0.4515 0.065 Uiso 1 1 calc R . . . .
C10 C 0.0455(5) 0.0065(2) 0.3406(2) 0.0530(8) Uani 1 1 d . . . . .
H10 H -0.0464 0.0543 0.3036 0.064 Uiso 1 1 calc R . . . .
C11 C 0.2667(5) -0.0040(2) 0.3048(2) 0.0482(7) Uani 1 1 d . . . . .
C12 C 0.4016(5) -0.0750(2) 0.3627(2) 0.0541(8) Uani 1 1 d . . . . .
H12 H 0.5503 -0.0827 0.3407 0.065 Uiso 1 1 calc R . . . .
C13 C 0.3184(5) -0.1337(2) 0.4518(2) 0.0546(8) Uani 1 1 d . . . . .
H13 H 0.4123 -0.1801 0.4894 0.066 Uiso 1 1 calc R . . . .
C14 C 0.3548(5) 0.0568(2) 0.2087(2) 0.0499(7) Uani 1 1 d . . . . .
C15 C 0.5709(5) 0.0510(2) 0.1622(2) 0.0545(8) Uani 1 1 d . . . . .
H15 H 0.6838 0.0072 0.1881 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5874(7) 0.1234(3) 0.0690(3) 0.0742(11) Uani 1 1 d . . . . .
H16 H 0.7163 0.1316 0.0270 0.089 Uiso 1 1 calc R . . . .
C17 C 0.4026(7) 0.1782(3) 0.0470(3) 0.0743(11) Uani 1 1 d . . . . .
H17 H 0.3900 0.2279 -0.0107 0.089 Uiso 1 1 calc R . . . .
S2 S 0.68096(16) 0.80727(7) -0.82423(7) 0.0663(3) Uani 1 1 d . . . . .
O2 O -0.1293(4) 0.41592(19) -0.3159(2) 0.0678(7) Uani 1 1 d . . . . .
H2 H -0.035(8) 0.451(3) -0.361(3) 0.091(15) Uiso 1 1 d . . . . .
N2 N 0.2373(4) 0.51176(18) -0.33943(19) 0.0504(6) Uani 1 1 d . . . . .
C18 C 0.1443(5) 0.4579(2) -0.2469(2) 0.0481(7) Uani 1 1 d . . . . .
C19 C -0.0508(5) 0.4096(2) -0.2389(2) 0.0521(8) Uani 1 1 d . . . . .
C20 C -0.1646(6) 0.3543(2) -0.1524(3) 0.0617(9) Uani 1 1 d . . . . .
H20 H -0.2930 0.3218 -0.1475 0.074 Uiso 1 1 calc R . . . .
C21 C -0.0859(7) 0.3481(3) -0.0749(3) 0.0724(11) Uani 1 1 d . . . . .
H21 H -0.1624 0.3118 -0.0170 0.087 Uiso 1 1 calc R . . . .
C22 C 0.1074(7) 0.3957(3) -0.0812(3) 0.0725(11) Uani 1 1 d . . . . .
H22 H 0.1597 0.3908 -0.0278 0.087 Uiso 1 1 calc R . . . .
C23 C 0.2210(6) 0.4498(3) -0.1664(2) 0.0609(9) Uani 1 1 d . . . . .
H23 H 0.3503 0.4813 -0.1703 0.073 Uiso 1 1 calc R . . . .
C24 C 0.4281(5) 0.5503(2) -0.3593(2) 0.0512(7) Uani 1 1 d . . . . .
H24 H 0.5098 0.5422 -0.3114 0.061 Uiso 1 1 calc R . . . .
C25 C 0.5256(5) 0.6066(2) -0.4541(2) 0.0480(7) Uani 1 1 d . . . . .
C26 C 0.4198(5) 0.6205(2) -0.5308(2) 0.0522(8) Uani 1 1 d . . . . .
H26 H 0.2830 0.5913 -0.5220 0.063 Uiso 1 1 calc R . . . .
C27 C 0.5130(5) 0.6761(2) -0.6186(2) 0.0507(7) Uani 1 1 d . . . . .
H27 H 0.4388 0.6838 -0.6684 0.061 Uiso 1 1 calc R . . . .
C28 C 0.7170(5) 0.7215(2) -0.6351(2) 0.0450(7) Uani 1 1 d . . . . .
C29 C 0.8262(5) 0.7061(2) -0.5593(2) 0.0521(8) Uani 1 1 d . . . . .
H29 H 0.9646 0.7343 -0.5686 0.062 Uiso 1 1 calc R . . . .
C30 C 0.7341(5) 0.6500(2) -0.4709(2) 0.0524(8) Uani 1 1 d . . . . .
H30 H 0.8113 0.6407 -0.4213 0.063 Uiso 1 1 calc R . . . .
C31 C 0.8161(5) 0.7851(2) -0.7293(2) 0.0470(7) Uani 1 1 d . . . . .
C32 C 1.0199(5) 0.8360(2) -0.7557(2) 0.0504(7) Uani 1 1 d . . . . .
H32 H 1.1188 0.8341 -0.7153 0.060 Uiso 1 1 calc R . . . .
C33 C 1.0507(6) 0.8905(3) -0.8531(3) 0.0648(10) Uani 1 1 d . . . . .
H33 H 1.1748 0.9290 -0.8836 0.078 Uiso 1 1 calc R . . . .
C34 C 0.8840(6) 0.8818(3) -0.8979(3) 0.0647(9) Uani 1 1 d . . . . .
H34 H 0.8816 0.9131 -0.9616 0.078 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C14 1.712(3) . ?
S1 C17 1.683(4) . ?
O1 H1 0.84(4) . ?
O1 C2 1.347(4) . ?
N1 C1 1.409(4) . ?
N1 C7 1.268(4) . ?
C1 C2 1.402(4) . ?
C1 C6 1.394(5) . ?
C2 C3 1.393(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.453(5) . ?
C8 C9 1.400(5) . ?
C8 C13 1.394(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(4) . ?
C11 C12 1.394(5) . ?
C11 C14 1.470(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.420(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.436(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.339(6) . ?
C17 H17 0.9300 . ?
S2 C31 1.722(3) . ?
S2 C34 1.691(4) . ?
O2 H2 0.86(4) . ?
O2 C19 1.354(4) . ?
N2 C18 1.415(4) . ?
N2 C24 1.264(4) . ?
C18 C19 1.401(4) . ?
C18 C23 1.393(5) . ?
C19 C20 1.393(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.455(4) . ?
C25 C26 1.396(5) . ?
C25 C30 1.401(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(4) . ?
C28 C29 1.388(4) . ?
C28 C31 1.476(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.417(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.419(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.356(5) . ?
C34 H34 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
C17 S1 C14 93.22(19) . . ?
C2 O1 H1 102(3) . . ?
C7 N1 C1 122.8(3) . . ?
C2 C1 N1 113.6(3) . . ?
C6 C1 N1 127.8(3) . . ?
C6 C1 C2 118.6(3) . . ?
O1 C2 C1 119.9(3) . . ?
O1 C2 C3 119.7(3) . . ?
C3 C2 C1 120.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
N1 C7 H7 118.5 . . ?
N1 C7 C8 123.0(3) . . ?
C8 C7 H7 118.5 . . ?
C9 C8 C7 121.7(3) . . ?
C13 C8 C7 120.4(3) . . ?
C13 C8 C9 117.8(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C14 121.3(3) . . ?
C12 C11 C10 117.9(3) . . ?
C12 C11 C14 120.7(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C11 C14 S1 121.9(2) . . ?
C15 C14 S1 110.8(3) . . ?
C15 C14 C11 127.2(3) . . ?
C14 C15 H15 125.4 . . ?
C14 C15 C16 109.1(3) . . ?
C16 C15 H15 125.4 . . ?
C15 C16 H16 122.6 . . ?
C17 C16 C15 114.8(3) . . ?
C17 C16 H16 122.6 . . ?
S1 C17 H17 124.0 . . ?
C16 C17 S1 111.9(3) . . ?
C16 C17 H17 124.0 . . ?
C34 S2 C31 92.55(17) . . ?
C19 O2 H2 105(3) . . ?
C24 N2 C18 122.1(3) . . ?
C19 C18 N2 113.6(3) . . ?
C23 C18 N2 127.9(3) . . ?
C23 C18 C19 118.5(3) . . ?
O2 C19 C18 119.9(3) . . ?
O2 C19 C20 119.5(3) . . ?
C20 C19 C18 120.7(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
N2 C24 H24 118.6 . . ?
N2 C24 C25 122.8(3) . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C24 123.0(3) . . ?
C26 C25 C30 117.3(3) . . ?
C30 C25 C24 119.7(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C31 122.2(3) . . ?
C29 C28 C27 117.7(3) . . ?
C29 C28 C31 120.1(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C28 C31 S2 121.0(2) . . ?
C32 C31 S2 111.0(2) . . ?
C32 C31 C28 128.1(3) . . ?
C31 C32 H32 125.0 . . ?
C31 C32 C33 110.0(3) . . ?
C33 C32 H32 125.0 . . ?
C32 C33 H33 122.8 . . ?
C34 C33 C32 114.4(3) . . ?
C34 C33 H33 122.8 . . ?
S2 C34 H34 124.0 . . ?
C33 C34 S2 112.1(3) . . ?
C33 C34 H34 124.0 . . ?

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
S1 C14 C15 C16 0.5(4) . . . . ?
O1 C2 C3 C4 -179.6(4) . . . . ?
N1 C1 C2 O1 -1.3(5) . . . . ?
N1 C1 C2 C3 179.0(3) . . . . ?
N1 C1 C6 C5 -178.6(3) . . . . ?
N1 C7 C8 C9 0.9(5) . . . . ?
N1 C7 C8 C13 -177.9(3) . . . . ?
C1 N1 C7 C8 177.4(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C6 C1 C2 O1 180.0(3) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C7 N1 C1 C2 173.2(3) . . . . ?
C7 N1 C1 C6 -8.3(6) . . . . ?
C7 C8 C9 C10 -177.5(3) . . . . ?
C7 C8 C13 C12 177.0(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C8 C13 C12 -1.9(5) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C9 C10 C11 C14 177.5(3) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C10 C11 C14 S1 2.5(4) . . . . ?
C10 C11 C14 C15 -176.6(3) . . . . ?
C11 C12 C13 C8 0.8(5) . . . . ?
C11 C14 C15 C16 179.7(3) . . . . ?
C12 C11 C14 S1 -178.5(3) . . . . ?
C12 C11 C14 C15 2.4(5) . . . . ?
C13 C8 C9 C10 1.3(5) . . . . ?
C14 S1 C17 C16 0.5(4) . . . . ?
C14 C11 C12 C13 -178.1(3) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 S1 -0.3(5) . . . . ?
C17 S1 C14 C11 -179.9(3) . . . . ?
C17 S1 C14 C15 -0.6(3) . . . . ?
S2 C31 C32 C33 0.2(4) . . . . ?
O2 C19 C20 C21 -179.8(3) . . . . ?
N2 C18 C19 O2 1.4(4) . . . . ?
N2 C18 C19 C20 -179.2(3) . . . . ?
N2 C18 C23 C22 178.5(3) . . . . ?
N2 C24 C25 C26 -2.0(5) . . . . ?
N2 C24 C25 C30 177.6(3) . . . . ?
C18 N2 C24 C25 -179.5(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C18 C23 C22 0.0(5) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C21 C22 C23 C18 0.1(6) . . . . ?
C23 C18 C19 O2 -179.9(3) . . . . ?
C23 C18 C19 C20 -0.4(5) . . . . ?
C24 N2 C18 C19 -170.9(3) . . . . ?
C24 N2 C18 C23 10.5(5) . . . . ?
C24 C25 C26 C27 178.0(3) . . . . ?
C24 C25 C30 C29 -177.7(3) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C25 C30 C29 1.9(5) . . . . ?
C26 C27 C28 C29 1.9(5) . . . . ?
C26 C27 C28 C31 -177.4(3) . . . . ?
C27 C28 C29 C30 -1.7(5) . . . . ?
C27 C28 C31 S2 0.6(4) . . . . ?
C27 C28 C31 C32 179.5(3) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
C28 C31 C32 C33 -178.7(3) . . . . ?
C29 C28 C31 S2 -178.7(2) . . . . ?
C29 C28 C31 C32 0.2(5) . . . . ?
C30 C25 C26 C27 -1.6(5) . . . . ?
C31 S2 C34 C33 0.0(3) . . . . ?
C31 C28 C29 C30 177.7(3) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 S2 0.1(4) . . . . ?
C34 S2 C31 C28 178.9(3) . . . . ?
C34 S2 C31 C32 -0.1(3) . . . . ?


_olex2_date_sample_data_collection 2018-04-28
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_LD_1_3_autored
_database_code_depnum_ccdc_archive 'CCDC 2120445'
loop_
_audit_author_name
_audit_author_address
'Li Da'
;Technology of Tai Yuan University
China
;
_audit_update_record             
;
2021-11-06 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_chemical_formula_moiety         '2(C17 H13 N O S)'
_chemical_formula_sum            'C34 H26 N2 O2 S2'
_chemical_formula_weight         558.730
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           ' C 2y (x,y,-x+z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z+1/2
4 -x+1/2,y+1/2,-z+1/2

_symmetry_Int_Tables_number      5
_cell_length_a                   7.3383(2)
_cell_length_b                   6.1634(2)
_cell_length_c                   60.9206(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.020(2)
_cell_angle_gamma                90
_cell_volume                     2751.54(14)
_cell_formula_units_Z            4
_exptl_absorpt_coefficient_mu    2.031
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1173.886
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9548
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            14483
_diffrn_reflns_point_group_measured_fraction_full 0.9435
_diffrn_reflns_point_group_measured_fraction_max 0.8835
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.46
_diffrn_reflns_theta_min         2.91
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9548
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.797
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              74
_reflns_limit_l_min              -75
_reflns_number_gt                4189
_reflns_number_total             5162
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8335
_refine_diff_density_min         -0.4611
_refine_diff_density_rms         0.1041
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.104(15)
_refine_ls_d_res_high            0.7898
_refine_ls_d_res_low             15.2090
_refine_ls_goodness_of_fit_ref   1.1164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.1163
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2607
_refine_ls_wR_factor_ref         0.2731
_olex2_refinement_description    
;
1. Restrained distances
 H4-N2
 1.9 with sigma of 0.01
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2a), C34(H34), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
  C14(H14), C15(H15), C16(H16), C3(H3), C18(H18), C19(H19), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S1 S 0.8186(2) 0.3961(2) 0.46399(2) 0.0712(4) Uani 1.000000 .
C1 C 0.6231(5) 0.7150(6) 0.44693(6) 0.0393(7) Uani 1.000000 .
H1 H 0.5564(5) 0.8041(6) 0.43716(6) 0.0472(9) Uiso 1.000000 R
O2 O 0.5944(7) -0.2410(6) 0.33474(6) 0.0767(11) Uani 1.000000 .
H2 H 0.627(11) -0.174(6) 0.34590(7) 0.1150(17) Uiso 1.000000 GR
N1 N 0.7011(5) 0.0956(6) 0.35772(6) 0.0521(8) Uani 1.000000 .
C33 C 0.7150(5) 0.5070(7) 0.44121(7) 0.0474(9) Uani 1.000000 .
C2 C 0.7558(8) 0.5896(10) 0.48054(9) 0.0721(14) Uani 1.000000 .
H2a H 0.7840(8) 0.5914(10) 0.49560(9) 0.0866(17) Uiso 1.000000 R
C34 C 0.6545(7) 0.7520(10) 0.46926(10) 0.0725(15) Uani 1.000000 .
H34 H 0.6118(7) 0.8747(10) 0.47623(10) 0.0870(18) Uiso 1.000000 R
C4 C 0.7166(5) 0.4057(7) 0.41952(6) 0.0443(8) Uani 1.000000 .
C5 C 0.7903(5) 0.1980(8) 0.41686(7) 0.0487(9) Uani 1.000000 .
H5 H 0.8422(5) 0.1253(8) 0.42901(7) 0.0585(11) Uiso 1.000000 R
C6 C 0.7871(6) 0.1005(8) 0.39658(7) 0.0521(9) Uani 1.000000 .
H6 H 0.8372(6) -0.0371(8) 0.39519(7) 0.0625(11) Uiso 1.000000 R
C7 C 0.7096(5) 0.2048(7) 0.37807(7) 0.0459(8) Uani 1.000000 .
C8 C 0.6316(6) 0.4116(8) 0.38057(7) 0.0513(9) Uani 1.000000 .
H8 H 0.5768(6) 0.4832(8) 0.36851(7) 0.0616(11) Uiso 1.000000 R
C9 C 0.6371(6) 0.5053(7) 0.40079(7) 0.0475(9) Uani 1.000000 .
H9 H 0.5856(6) 0.6421(7) 0.40221(7) 0.0571(11) Uiso 1.000000 R
C10 C 0.7276(6) 0.1967(8) 0.33964(7) 0.0503(9) Uani 1.000000 .
H10 H 0.7665(6) 0.3403(8) 0.34010(7) 0.0604(11) Uiso 1.000000 R
C11 C 0.6976(6) 0.0895(8) 0.31870(8) 0.0539(10) Uani 1.000000 .
C12 C 0.6277(6) -0.1214(8) 0.31701(7) 0.0545(10) Uani 1.000000 .
C13 C 0.5862(7) -0.2138(10) 0.29615(8) 0.0678(14) Uani 1.000000 .
H13 H 0.5354(7) -0.3517(10) 0.29500(8) 0.0813(16) Uiso 1.000000 R
C14 C 0.6213(8) -0.0992(13) 0.27773(8) 0.0798(16) Uani 1.000000 .
H14 H 0.5935(8) -0.1605(13) 0.26400(8) 0.0957(19) Uiso 1.000000 R
C15 C 0.6986(9) 0.1092(12) 0.27898(9) 0.0822(18) Uani 1.000000 .
H15 H 0.7255(9) 0.1831(12) 0.26623(9) 0.099(2) Uiso 1.000000 R
C16 C 0.7339(7) 0.2025(11) 0.29911(8) 0.0686(13) Uani 1.000000 .
H16 H 0.7823(7) 0.3419(11) 0.29998(8) 0.0823(16) Uiso 1.000000 R
S2 S 0.8518(2) 0.8937(2) 0.53659(2) 0.0722(4) Uani 1.000000 .
C3 C 0.6714(5) 1.2126(6) 0.55375(6) 0.0388(7) Uani 1.000000 .
H3 H 0.6138(5) 1.3020(6) 0.56354(6) 0.0465(9) Uiso 1.000000 R
O4 O 0.7364(7) 0.2608(6) 0.66639(7) 0.0800(12) Uani 1.000000 .
H4 H 0.769(5) 0.320(3) 0.65519(8) 0.1200(18) Uiso 1.000000 DGR
N2 N 0.8263(5) 0.5953(6) 0.64295(6) 0.0526(8) Uani 1.000000 D
C17 C 0.7663(5) 1.0063(7) 0.55930(8) 0.0479(9) Uani 1.000000 .
C18 C 0.7741(8) 1.0883(10) 0.51997(9) 0.0729(14) Uani 1.000000 .
H18 H 0.7889(8) 1.0903(10) 0.50490(9) 0.0875(17) Uiso 1.000000 R
C19 C 0.6835(7) 1.2496(10) 0.53126(9) 0.0700(15) Uani 1.000000 .
H19 H 0.6348(7) 1.3725(10) 0.52431(9) 0.0840(17) Uiso 1.000000 R
C20 C 0.7879(5) 0.9027(8) 0.58094(6) 0.0463(8) Uani 1.000000 .
C21 C 0.8643(6) 0.6960(7) 0.58370(7) 0.0499(9) Uani 1.000000 .
H21 H 0.9076(6) 0.6240(7) 0.57162(7) 0.0599(11) Uiso 1.000000 R
C22 C 0.8764(6) 0.5966(7) 0.60417(7) 0.0507(9) Uani 1.000000 .
H22 H 0.9252(6) 0.4577(7) 0.60556(7) 0.0608(11) Uiso 1.000000 R
C23 C 0.8163(5) 0.7028(7) 0.62267(7) 0.0474(9) Uani 1.000000 .
C24 C 0.7369(6) 0.9108(8) 0.61997(7) 0.0514(9) Uani 1.000000 .
H24 H 0.6942(6) 0.9835(8) 0.63205(7) 0.0617(11) Uiso 1.000000 R
C25 C 0.7227(6) 1.0050(7) 0.59967(7) 0.0481(9) Uani 1.000000 .
H25 H 0.6684(6) 1.1408(7) 0.59816(7) 0.0578(11) Uiso 1.000000 R
C26 C 0.8684(6) 0.6965(8) 0.66079(7) 0.0526(9) Uani 1.000000 .
H26 H 0.9063(6) 0.8402(8) 0.66007(7) 0.0631(11) Uiso 1.000000 R
C27 C 0.8591(6) 0.5948(8) 0.68204(8) 0.0554(10) Uani 1.000000 .
C28 C 0.7882(7) 0.3820(9) 0.68395(8) 0.0593(11) Uani 1.000000 .
C29 C 0.7650(7) 0.2927(10) 0.70490(10) 0.0686(14) Uani 1.000000 .
H29 H 0.7133(7) 0.1560(10) 0.70628(10) 0.0823(16) Uiso 1.000000 R
C30 C 0.8194(8) 0.4095(12) 0.72321(9) 0.0773(15) Uani 1.000000 .
H30 H 0.8059(8) 0.3488(12) 0.73700(9) 0.0927(18) Uiso 1.000000 R
C31 C 0.8951(8) 0.6186(11) 0.72179(8) 0.0731(15) Uani 1.000000 .
H31 H 0.9331(8) 0.6948(11) 0.73439(8) 0.0877(18) Uiso 1.000000 R
C32 C 0.9111(7) 0.7065(10) 0.70134(8) 0.0667(13) Uani 1.000000 .
H32 H 0.9584(7) 0.8458(10) 0.70025(8) 0.0800(15) Uiso 1.000000 R


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
S1 C33 1.691(4) . ?
S1 C2 1.643(6) . ?
C1 C33 1.498(6) . ?
C1 C34 1.387(7) . ?
O2 C12 1.341(6) . ?
N1 C7 1.410(5) . ?
N1 C10 1.289(6) . ?
C33 C4 1.462(6) . ?
C2 C34 1.404(8) . ?
C4 C5 1.403(7) . ?
C4 C9 1.396(5) . ?
C5 C6 1.373(6) . ?
C6 C7 1.393(6) . ?
C7 C8 1.409(6) . ?
C8 C9 1.359(6) . ?
C10 C11 1.444(6) . ?
C11 C12 1.399(7) . ?
C11 C16 1.420(7) . ?
C12 C13 1.411(6) . ?
C13 C14 1.362(8) . ?
C14 C15 1.405(11) . ?
C15 C16 1.367(8) . ?
S2 C17 1.697(5) . ?
S2 C18 1.652(6) . ?
C3 C17 1.480(6) . ?
C3 C19 1.397(6) . ?
O4 C28 1.343(6) . ?
N2 C23 1.400(6) . ?
N2 C26 1.277(6) . ?
C17 C20 1.466(6) . ?
C18 C19 1.397(8) . ?
C20 C21 1.398(7) . ?
C20 C25 1.409(6) . ?
C21 C22 1.388(6) . ?
C22 C23 1.395(6) . ?
C23 C24 1.414(7) . ?
C24 C25 1.365(6) . ?
C26 C27 1.443(6) . ?
C27 C28 1.418(8) . ?
C27 C32 1.398(7) . ?
C28 C29 1.409(7) . ?
C29 C30 1.369(9) . ?
C30 C31 1.408(10) . ?
C31 C32 1.369(8) . ?

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
C2 S1 C33 94.7(3) . . ?
C34 C1 C33 108.4(4) . . ?
C10 N1 C7 121.3(4) . . ?
C1 C33 S1 110.1(3) . . ?
C4 C33 S1 123.0(3) . . ?
C4 C33 C1 126.9(4) . . ?
C34 C2 S1 112.1(4) . . ?
C2 C34 C1 114.8(5) . . ?
C5 C4 C33 121.0(4) . . ?
C9 C4 C33 121.9(4) . . ?
C9 C4 C5 117.0(4) . . ?
C6 C5 C4 121.0(4) . . ?
C7 C6 C5 120.9(4) . . ?
C6 C7 N1 119.3(4) . . ?
C8 C7 N1 121.8(4) . . ?
C8 C7 C6 118.8(4) . . ?
C9 C8 C7 119.3(4) . . ?
C8 C9 C4 123.0(4) . . ?
C11 C10 N1 120.7(4) . . ?
C12 C11 C10 121.9(4) . . ?
C16 C11 C10 119.5(5) . . ?
C16 C11 C12 118.6(5) . . ?
C11 C12 O2 122.2(4) . . ?
C13 C12 O2 117.6(5) . . ?
C13 C12 C11 120.1(5) . . ?
C14 C13 C12 119.5(6) . . ?
C15 C14 C13 121.5(5) . . ?
C16 C15 C14 119.4(5) . . ?
C15 C16 C11 120.9(6) . . ?
C18 S2 C17 94.2(3) . . ?
C19 C3 C17 108.1(4) . . ?
C26 N2 C23 121.3(4) . . ?
C3 C17 S2 110.8(3) . . ?
C20 C17 S2 121.8(3) . . ?
C20 C17 C3 127.4(4) . . ?
C19 C18 S2 111.9(4) . . ?
C18 C19 C3 115.1(5) . . ?
C21 C20 C17 121.9(4) . . ?
C25 C20 C17 120.5(4) . . ?
C25 C20 C21 117.5(4) . . ?
C22 C21 C20 121.1(4) . . ?
C23 C22 C21 120.7(4) . . ?
C22 C23 N2 119.1(4) . . ?
C24 C23 N2 122.2(4) . . ?
C24 C23 C22 118.5(4) . . ?
C25 C24 C23 120.1(4) . . ?
C24 C25 C20 122.0(4) . . ?
C27 C26 N2 122.1(4) . . ?
C28 C27 C26 120.7(4) . . ?
C32 C27 C26 121.1(5) . . ?
C32 C27 C28 118.1(5) . . ?
C27 C28 O4 122.6(4) . . ?
C29 C28 O4 117.5(5) . . ?
C29 C28 C27 119.9(5) . . ?
C30 C29 C28 119.2(6) . . ?
C31 C30 C29 122.1(5) . . ?
C32 C31 C30 118.1(5) . . ?
C31 C32 C27 122.5(6) . . ?

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
S1 C33 C1 C34 0.7(4) . . . . ?
S1 C33 C4 C5 6.3(4) . . . . ?
S1 C33 C4 C9 -177.0(3) . . . . ?
S1 C2 C34 C1 1.8(4) . . . . ?
C1 C33 C4 C5 -172.6(4) . . . . ?
C1 C33 C4 C9 4.1(5) . . . . ?
O2 C12 C11 C10 -3.9(6) . . . . ?
O2 C12 C11 C16 178.2(5) . . . . ?
O2 C12 C13 C14 -178.7(5) . . . . ?
N1 C7 C6 C5 -177.1(4) . . . . ?
N1 C7 C8 C9 177.2(4) . . . . ?
N1 C10 C11 C12 4.3(5) . . . . ?
N1 C10 C11 C16 -177.8(5) . . . . ?
C33 C4 C5 C6 178.1(4) . . . . ?
C33 C4 C9 C8 -177.8(4) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C4 C9 C8 C7 -0.3(5) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C10 C11 C12 C13 174.8(4) . . . . ?
C10 C11 C16 C15 -176.8(5) . . . . ?
C11 C12 C13 C14 2.5(5) . . . . ?
C11 C16 C15 C14 1.5(6) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 -2.2(7) . . . . ?
S2 C17 C3 C19 -0.2(3) . . . . ?
S2 C17 C20 C21 -6.4(4) . . . . ?
S2 C17 C20 C25 177.1(3) . . . . ?
S2 C18 C19 C3 -1.9(5) . . . . ?
C3 C17 C20 C21 173.2(4) . . . . ?
C3 C17 C20 C25 -3.3(5) . . . . ?
O4 C28 C27 C26 3.8(6) . . . . ?
O4 C28 C27 C32 -179.3(5) . . . . ?
O4 C28 C29 C30 178.8(5) . . . . ?
N2 C23 C22 C21 178.4(4) . . . . ?
N2 C23 C24 C25 -177.0(4) . . . . ?
N2 C26 C27 C28 -5.1(5) . . . . ?
N2 C26 C27 C32 178.1(5) . . . . ?
C17 C20 C21 C22 -177.1(4) . . . . ?
C17 C20 C25 C24 178.4(4) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C20 C25 C24 C23 -1.0(5) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C26 C27 C28 C29 -174.3(5) . . . . ?
C26 C27 C32 C31 176.6(5) . . . . ?
C27 C28 C29 C30 -3.0(6) . . . . ?
C27 C32 C31 C30 -1.4(6) . . . . ?
C28 C29 C30 C31 1.2(6) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
H4 N2 1 1.9000 0.0100 -0.0093

####################################################################### 
# 
# 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_TP-NC2
_database_code_depnum_ccdc_archive 'CCDC 2107085'
loop_
_audit_author_name
_audit_author_address
'Li Da'
;Technology of Tai Yuan University
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-07-13 downloaded from the CCDC.
;
_audit_creation_date             2020-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         '0.992(C39 H29 N O)'
_chemical_formula_sum            'C38.7 H28.8 N O'
_chemical_formula_weight         527.671
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.9207(3)
_cell_length_b                   9.2558(3)
_cell_length_c                   61.9023(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.167(3)
_cell_angle_gamma                90
_cell_volume                     5684.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6315
_cell_measurement_temperature    202(40)
_cell_measurement_theta_max      69.7400
_cell_measurement_theta_min      6.5530
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.233
_exptl_crystal_description       needle
_exptl_crystal_F_000             2230.362
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.9965
_diffrn_reflns_Laue_measured_fraction_max 0.9778
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            23835
_diffrn_reflns_point_group_measured_fraction_full 0.9965
_diffrn_reflns_point_group_measured_fraction_max 0.9778
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         69.94
_diffrn_reflns_theta_min         4.29
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      202(40)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9778
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    152.50 178.00   0.75   10.00    --  108.00 111.00  60.00   34
  2  ω     87.00 172.50   0.75   10.00    --  108.00  50.00 -90.00  114
  3  ω    118.00 144.25   0.75   10.00    --  108.00 178.00-150.00   35
  4  ω     73.00 101.50   0.75    6.00    --   54.00  57.00-120.00   38
  5  ω     39.00  69.00   0.75    3.00    --    0.00  57.00-120.00   40
  6  ω     87.00 164.25   0.75   10.00    --  108.00  63.00 150.00  103
  7  ω     42.00  92.25   0.75   10.00    --  108.00-111.00  30.00   67
  8  ω     58.00 105.25   0.75    6.00    --   54.00-125.00 -90.00   63
  9  ω     41.00 111.50   0.75   10.00    --  108.00 -63.00-180.00   94
 10  ω    -17.00  76.00   0.75    6.00    --   54.00 -38.00  60.00  124
 11  ω    -21.00  51.00   0.75    3.00    --    0.00  57.00  60.00   96
 12  ω    -17.00  24.25   0.75    3.00    --    0.00  57.00-180.00   55
 13  ω     36.00  87.00   0.75    6.00    --   54.00  57.00 -30.00   68
 14  ω    -15.00  67.50   0.75    6.00    --   54.00 -57.00-180.00  110
 15  ω     97.50 123.00   0.75    6.00    --   54.00  57.00 -30.00   34
 16  ω     55.00  85.00   0.75   10.00    --  108.00 -50.00 120.00   40
 17  ω    102.00 129.00   0.75   10.00    --  108.00 -50.00 -30.00   36
 18  ω     87.00 138.00   0.75   10.00    --  108.00  63.00-150.00   68
 19  ω    140.00 175.25   0.75   10.00    --  108.00 111.00 -90.00   47
 20  ω     53.00  82.25   0.75   10.00    --  108.00 -50.00 -30.00   39
 21  ω    152.50 178.00   0.75   10.00    --  108.00 111.00-180.00   34
 22  ω     87.00 119.25   0.75   10.00    --  108.00 178.00-150.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1428751000
_diffrn_orient_matrix_UB_12      -0.0582484000
_diffrn_orient_matrix_UB_13      -0.0044659000
_diffrn_orient_matrix_UB_21      0.0305449000
_diffrn_orient_matrix_UB_22      -0.0038321000
_diffrn_orient_matrix_UB_23      -0.0243861000
_diffrn_orient_matrix_UB_31      0.0527016000
_diffrn_orient_matrix_UB_32      -0.1557956000
_diffrn_orient_matrix_UB_33      0.0022574000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              74
_reflns_limit_l_min              -10
_reflns_number_gt                8819
_reflns_number_total             10543
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.8941
_refine_diff_density_min         -0.5174
_refine_diff_density_rms         0.1005
_refine_ls_d_res_high            0.8207
_refine_ls_d_res_low             10.3170
_refine_ls_goodness_of_fit_ref   0.8383
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    118
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10543
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0925
_refine_ls_restrained_S_all      0.8375
_refine_ls_shift/su_max          136.5469
_refine_ls_shift/su_mean         1.8428
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+33.0782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2470
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C42(0.8) H42(0.8) C43(0.8) H43(0.8) C44(0.8) H44(0.8) H45(0.2)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3a), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
  C15(H15), C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C54(H54),
  C55(H55), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75),
  C76(H76), C77(H77), C78(H78)
4.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
O1 O 0.3370(3) 0.1428(3) 0.56658(5) 0.0450(8) Uani 1.000000 . . .
H1 H 0.325(6) 0.1543(16) 0.55357(17) 0.0675(11) Uiso 1.000000 GR . .
N1 N 0.3557(4) 0.2677(4) 0.52971(5) 0.0359(8) Uani 1.000000 . . .
C1 C 0.3768(4) 0.2683(5) 0.57554(6) 0.0331(9) Uani 1.000000 . . .
C2 C 0.3915(4) 0.2770(5) 0.59785(7) 0.0388(10) Uani 1.000000 . . .
H2 H 0.3721(4) 0.1970(5) 0.60636(7) 0.0465(12) Uiso 1.000000 R . .
C3 C 0.4341(4) 0.4019(6) 0.60736(7) 0.0440(11) Uani 1.000000 . . .
H3a H 0.4437(4) 0.4058(6) 0.62230(7) 0.0528(13) Uiso 1.000000 R . .
C4 C 0.4635(4) 0.5241(5) 0.59500(7) 0.0433(10) Uani 1.000000 . . .
H4 H 0.4934(4) 0.6088(5) 0.60152(7) 0.0520(13) Uiso 1.000000 R . .
C5 C 0.4472(4) 0.5164(5) 0.57288(7) 0.0415(10) Uani 1.000000 . . .
H5 H 0.4656(4) 0.5976(5) 0.56454(7) 0.0498(12) Uiso 1.000000 R . .
C6 C 0.4038(4) 0.3904(4) 0.56266(6) 0.0314(8) Uani 1.000000 . . .
C7 C 0.3935(4) 0.3836(5) 0.53927(6) 0.0356(9) Uani 1.000000 . . .
H7 H 0.4148(4) 0.4647(5) 0.53110(6) 0.0427(11) Uiso 1.000000 R . .
C8 C 0.3468(4) 0.2572(4) 0.50691(6) 0.0338(9) Uani 1.000000 . . .
C9 C 0.3527(5) 0.1199(5) 0.49823(7) 0.0465(11) Uani 1.000000 . . .
H9 H 0.3622(5) 0.0407(5) 0.50735(7) 0.0558(14) Uiso 1.000000 R . .
C10 C 0.3445(5) 0.0986(5) 0.47616(7) 0.0445(11) Uani 1.000000 . . .
H10 H 0.3512(5) 0.0054(5) 0.47066(7) 0.0534(13) Uiso 1.000000 R . .
C11 C 0.3263(4) 0.2142(4) 0.46199(6) 0.0314(8) Uani 1.000000 . . .
C12 C 0.3182(5) 0.3509(4) 0.47094(7) 0.0400(10) Uani 1.000000 . . .
H12 H 0.3062(5) 0.4303(4) 0.46192(7) 0.0480(12) Uiso 1.000000 R . .
C13 C 0.3275(5) 0.3720(5) 0.49304(7) 0.0419(10) Uani 1.000000 . . .
H13 H 0.3206(5) 0.4650(5) 0.49862(7) 0.0503(12) Uiso 1.000000 R . .
C14 C 0.3140(4) 0.1874(4) 0.43847(6) 0.0301(8) Uani 1.000000 . . .
C15 C 0.3765(4) 0.0682(4) 0.42896(6) 0.0345(9) Uani 1.000000 . . .
H15 H 0.4306(4) 0.0083(4) 0.43738(6) 0.0414(11) Uiso 1.000000 R . .
C16 C 0.3596(4) 0.0377(4) 0.40725(6) 0.0331(9) Uani 1.000000 . . .
H16 H 0.4031(4) -0.0420(4) 0.40136(6) 0.0397(10) Uiso 1.000000 R . .
C17 C 0.2789(3) 0.1237(4) 0.39399(6) 0.0263(8) Uani 1.000000 . . .
C18 C 0.2229(4) 0.2471(4) 0.40334(6) 0.0291(8) Uani 1.000000 . . .
H18 H 0.1731(4) 0.3102(4) 0.39476(6) 0.0349(10) Uiso 1.000000 R . .
C19 C 0.2396(4) 0.2776(4) 0.42498(6) 0.0320(8) Uani 1.000000 . . .
H19 H 0.2002(4) 0.3603(4) 0.43069(6) 0.0384(10) Uiso 1.000000 R . .
C20 C 0.2549(3) 0.0842(4) 0.37097(6) 0.0247(7) Uani 1.000000 . . .
C21 C 0.1318(3) 0.1018(4) 0.36148(6) 0.0232(7) Uani 1.000000 . . .
C22 C 0.3690(4) 0.0112(4) 0.35985(6) 0.0266(8) Uani 1.000000 . . .
C23 C 0.3457(4) -0.1180(4) 0.34863(6) 0.0324(8) Uani 1.000000 . . .
H23 H 0.2583(4) -0.1537(4) 0.34744(6) 0.0388(10) Uiso 1.000000 R . .
C24 C 0.4508(4) -0.1927(5) 0.33935(7) 0.0421(10) Uani 1.000000 . . .
H24 H 0.4337(4) -0.2773(5) 0.33173(7) 0.0506(12) Uiso 1.000000 R . .
C25 C 0.5819(5) -0.1422(5) 0.34132(7) 0.0454(11) Uani 1.000000 . . .
H25 H 0.6526(5) -0.1925(5) 0.33494(7) 0.0545(13) Uiso 1.000000 R . .
C26 C 0.6072(4) -0.0171(5) 0.35279(7) 0.0411(10) Uani 1.000000 . . .
H26 H 0.6952(4) 0.0161(5) 0.35438(7) 0.0493(12) Uiso 1.000000 R . .
C27 C 0.5013(4) 0.0588(4) 0.36194(7) 0.0330(9) Uani 1.000000 . . .
H27 H 0.5191(4) 0.1431(4) 0.36960(7) 0.0396(10) Uiso 1.000000 R . .
C28 C 0.1057(4) 0.0877(4) 0.33794(6) 0.0254(7) Uani 1.000000 . . .
C29 C 0.1902(4) 0.1477(4) 0.32225(6) 0.0352(9) Uani 1.000000 . . .
H29 H 0.2693(4) 0.1941(4) 0.32640(6) 0.0422(11) Uiso 1.000000 R . .
C30 C 0.1562(5) 0.1382(5) 0.30045(7) 0.0487(12) Uani 1.000000 . . .
H30 H 0.2137(5) 0.1769(5) 0.29014(7) 0.0585(14) Uiso 1.000000 R . .
C31 C 0.0387(5) 0.0722(5) 0.29397(7) 0.0464(12) Uani 1.000000 . . .
H31 H 0.0158(5) 0.0689(5) 0.27940(7) 0.0557(14) Uiso 1.000000 R . .
C32 C -0.0447(4) 0.0112(5) 0.30915(7) 0.0422(10) Uani 1.000000 . . .
H32 H -0.1232(4) -0.0358(5) 0.30482(7) 0.0506(12) Uiso 1.000000 R . .
C33 C -0.0121(4) 0.0198(4) 0.33079(6) 0.0315(8) Uani 1.000000 . . .
H33 H -0.0700(4) -0.0208(4) 0.34090(6) 0.0378(10) Uiso 1.000000 R . .
C34 C 0.0092(3) 0.1312(4) 0.37462(6) 0.0251(7) Uani 1.000000 . . .
C35 C -0.0735(4) 0.2491(4) 0.37031(6) 0.0298(8) Uani 1.000000 . . .
H35 H -0.0518(4) 0.3126(4) 0.35921(6) 0.0358(10) Uiso 1.000000 R . .
C36 C -0.1891(4) 0.2722(5) 0.38263(7) 0.0403(10) Uani 1.000000 . . .
H36 H -0.2428(4) 0.3527(5) 0.37999(7) 0.0484(12) Uiso 1.000000 R . .
C37 C -0.2244(4) 0.1758(6) 0.39875(7) 0.0439(11) Uani 1.000000 . . .
H37 H -0.3021(4) 0.1909(6) 0.40681(7) 0.0526(13) Uiso 1.000000 R . .
C38 C -0.1442(4) 0.0578(5) 0.40280(7) 0.0424(10) Uani 1.000000 . . .
H38 H -0.1679(4) -0.0075(5) 0.41356(7) 0.0508(13) Uiso 1.000000 R . .
C39 C -0.0275(4) 0.0360(4) 0.39082(6) 0.0312(8) Uani 1.000000 . . .
H39 H 0.0266(4) -0.0438(4) 0.39373(6) 0.0375(10) Uiso 1.000000 R . .
O3 O 0.3391(3) 0.7295(4) 0.48898(5) 0.0527(8) Uani 1.000000 . . .
H3 H 0.3067(10) 0.724(7) 0.47680(14) 0.0790(13) Uiso 1.000000 GR . .
N2 N 0.1535(4) 0.7129(4) 0.46022(5) 0.0424(9) Uani 1.000000 . . .
C40 C 0.2409(5) 0.7556(5) 0.50327(7) 0.0463(11) Uani 1.000000 . . .
C41 C 0.2764(6) 0.7747(6) 0.52499(8) 0.0607(14) Uani 1.000000 . . .
H41 H 0.3657(6) 0.7638(6) 0.52930(8) 0.0728(17) Uiso 1.000000 R . .
C42 C 0.1810(7) 0.8090(9) 0.53978(10) 0.0658(19) Uani 0.800000 . U 1
H42 H 0.2055(7) 0.8181(9) 0.55422(10) 0.079(2) Uiso 0.800000 R . 1
C43 C 0.0514(8) 0.8302(12) 0.53398(12) 0.087(3) Uani 0.800000 . U 1
H43 H -0.0120(8) 0.8576(12) 0.54424(12) 0.105(3) Uiso 0.800000 R . 1
C44 C 0.0128(8) 0.8108(12) 0.51235(12) 0.083(2) Uani 0.800000 . U 1
H44 H -0.0766(8) 0.8243(12) 0.50832(12) 0.099(3) Uiso 0.800000 R . 1
C45 C 0.1076(6) 0.7714(9) 0.49687(8) 0.0728(19) Uani 1.000000 . . .
H45 H 0.0426(6) 0.7962(9) 0.50701(8) 0.087(2) Uiso 0.200000 R . 2
C46 C 0.0682(5) 0.7491(9) 0.47418(8) 0.076(2) Uani 1.000000 . . .
H46 H -0.0213(5) 0.7621(9) 0.47011(8) 0.091(2) Uiso 1.000000 R . .
C47 C 0.1223(4) 0.6867(5) 0.43809(6) 0.0359(9) Uani 1.000000 . . .
C48 C -0.0048(4) 0.6481(6) 0.43025(7) 0.0459(11) Uani 1.000000 . . .
H48 H -0.0772(4) 0.6400(6) 0.43969(7) 0.0551(14) Uiso 1.000000 R . .
C49 C -0.0232(4) 0.6217(6) 0.40836(7) 0.0418(11) Uani 1.000000 . . .
H49 H -0.1079(4) 0.5947(6) 0.40331(7) 0.0501(13) Uiso 1.000000 R . .
C50 C 0.0833(4) 0.6351(4) 0.39383(6) 0.0278(8) Uani 1.000000 . . .
C51 C 0.2092(4) 0.6745(4) 0.40210(6) 0.0325(8) Uani 1.000000 . . .
H51 H 0.2818(4) 0.6847(4) 0.39274(6) 0.0390(10) Uiso 1.000000 R . .
C52 C 0.2279(4) 0.6985(4) 0.42390(6) 0.0337(9) Uani 1.000000 . . .
H52 H 0.3130(4) 0.7229(4) 0.42906(6) 0.0405(10) Uiso 1.000000 R . .
C53 C 0.0657(4) 0.6126(4) 0.37031(6) 0.0268(8) Uani 1.000000 . . .
C54 C -0.0491(4) 0.6614(4) 0.35956(6) 0.0306(8) Uani 1.000000 . . .
H54 H -0.1185(4) 0.7032(4) 0.36747(6) 0.0368(10) Uiso 1.000000 R . .
C55 C -0.0624(4) 0.6491(4) 0.33739(6) 0.0282(8) Uani 1.000000 . . .
H55 H -0.1397(4) 0.6843(4) 0.33068(6) 0.0338(9) Uiso 1.000000 R . .
C56 C 0.0382(3) 0.5846(4) 0.32487(6) 0.0234(7) Uani 1.000000 . . .
C57 C 0.1525(3) 0.5353(4) 0.33578(6) 0.0247(7) Uani 1.000000 . . .
H57 H 0.2214(3) 0.4923(4) 0.32792(6) 0.0296(9) Uiso 1.000000 R . .
C58 C 0.1663(3) 0.5483(4) 0.35785(6) 0.0264(8) Uani 1.000000 . . .
H58 H 0.2439(3) 0.5138(4) 0.36456(6) 0.0317(9) Uiso 1.000000 R . .
C59 C 0.0279(3) 0.5766(4) 0.30099(6) 0.0239(7) Uani 1.000000 . . .
C60 C -0.0876(3) 0.5426(4) 0.29019(6) 0.0241(7) Uani 1.000000 . . .
C61 C 0.1544(3) 0.6092(4) 0.28884(6) 0.0243(7) Uani 1.000000 . . .
C62 C 0.2037(4) 0.5138(4) 0.27338(6) 0.0277(8) Uani 1.000000 . . .
H62 H 0.1599(4) 0.4264(4) 0.27105(6) 0.0332(9) Uiso 1.000000 R . .
C63 C 0.3171(4) 0.5474(5) 0.26143(6) 0.0340(9) Uani 1.000000 . . .
H63 H 0.3493(4) 0.4825(5) 0.25121(6) 0.0408(11) Uiso 1.000000 R . .
C64 C 0.3827(4) 0.6778(5) 0.26469(6) 0.0353(9) Uani 1.000000 . . .
H64 H 0.4570(4) 0.7019(5) 0.25631(6) 0.0424(11) Uiso 1.000000 R . .
C65 C 0.3378(4) 0.7715(5) 0.28033(7) 0.0347(9) Uani 1.000000 . . .
H65 H 0.3830(4) 0.8582(5) 0.28268(7) 0.0417(11) Uiso 1.000000 R . .
C66 C 0.2249(4) 0.7372(4) 0.29270(6) 0.0302(8) Uani 1.000000 . . .
H66 H 0.1966(4) 0.7998(4) 0.30353(6) 0.0363(10) Uiso 1.000000 R . .
C67 C -0.1010(3) 0.5562(4) 0.26624(6) 0.0247(7) Uani 1.000000 . . .
C68 C -0.1592(4) 0.4451(4) 0.25425(6) 0.0292(8) Uani 1.000000 . . .
H68 H -0.1917(4) 0.3637(4) 0.26133(6) 0.0351(10) Uiso 1.000000 R . .
C69 C -0.1697(4) 0.4539(5) 0.23196(6) 0.0380(9) Uani 1.000000 . . .
H69 H -0.2078(4) 0.3781(5) 0.22419(6) 0.0456(11) Uiso 1.000000 R . .
C70 C -0.1233(4) 0.5756(5) 0.22124(6) 0.0413(10) Uani 1.000000 . . .
H70 H -0.1294(4) 0.5816(5) 0.20627(6) 0.0496(12) Uiso 1.000000 R . .
C71 C -0.0682(4) 0.6874(5) 0.23295(7) 0.0402(10) Uani 1.000000 . . .
H71 H -0.0380(4) 0.7698(5) 0.22585(7) 0.0482(12) Uiso 1.000000 R . .
C72 C -0.0575(4) 0.6785(4) 0.25521(6) 0.0315(8) Uani 1.000000 . . .
H72 H -0.0207(4) 0.7553(4) 0.26290(6) 0.0378(10) Uiso 1.000000 R . .
C73 C -0.2091(3) 0.4849(4) 0.30139(5) 0.0243(7) Uani 1.000000 . . .
C74 C -0.3371(4) 0.5413(4) 0.29731(6) 0.0275(8) Uani 1.000000 . . .
H74 H -0.3470(4) 0.6149(4) 0.28720(6) 0.0330(9) Uiso 1.000000 R . .
C75 C -0.4499(4) 0.4898(4) 0.30802(6) 0.0310(8) Uani 1.000000 . . .
H75 H -0.5343(4) 0.5299(4) 0.30530(6) 0.0372(10) Uiso 1.000000 R . .
C76 C -0.4362(4) 0.3787(5) 0.32277(6) 0.0365(9) Uani 1.000000 . . .
H76 H -0.5111(4) 0.3445(5) 0.33019(6) 0.0438(11) Uiso 1.000000 R . .
C77 C -0.3101(4) 0.3184(5) 0.32646(7) 0.0382(9) Uani 1.000000 . . .
H77 H -0.3012(4) 0.2422(5) 0.33614(7) 0.0458(11) Uiso 1.000000 R . .
C78 C -0.1978(4) 0.3706(4) 0.31588(6) 0.0306(8) Uani 1.000000 . . .
H78 H -0.1140(4) 0.3291(4) 0.31847(6) 0.0367(10) Uiso 1.000000 R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.346(5) . ?
N1 C7 1.280(5) . ?
N1 C8 1.418(5) . ?
C1 C2 1.391(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.364(7) . ?
C3 C4 1.397(7) . ?
C4 C5 1.380(6) . ?
C5 C6 1.394(6) . ?
C6 C7 1.453(5) . ?
C8 C9 1.380(6) . ?
C8 C13 1.379(6) . ?
C9 C10 1.382(6) . ?
C10 C11 1.395(6) . ?
C11 C12 1.384(6) . ?
C11 C14 1.481(5) . ?
C12 C13 1.385(6) . ?
C14 C15 1.397(5) . ?
C14 C19 1.391(5) . ?
C15 C16 1.383(6) . ?
C16 C17 1.394(5) . ?
C17 C18 1.397(5) . ?
C17 C20 1.490(5) . ?
C18 C19 1.379(5) . ?
C20 C21 1.363(5) . ?
C20 C22 1.489(5) . ?
C21 C28 1.485(5) . ?
C21 C34 1.490(5) . ?
C22 C23 1.401(5) . ?
C22 C27 1.391(5) . ?
C23 C24 1.378(6) . ?
C24 C25 1.387(7) . ?
C25 C26 1.381(7) . ?
C26 C27 1.386(6) . ?
C28 C29 1.400(5) . ?
C28 C33 1.397(5) . ?
C29 C30 1.393(6) . ?
C30 C31 1.374(7) . ?
C31 C32 1.376(7) . ?
C32 C33 1.380(5) . ?
C34 C35 1.391(5) . ?
C34 C39 1.385(5) . ?
C35 C36 1.396(5) . ?
C36 C37 1.384(7) . ?
C37 C38 1.374(7) . ?
C38 C39 1.392(6) . ?
O3 C40 1.340(6) . ?
N2 C46 1.257(6) . ?
N2 C47 1.425(5) . ?
C40 C41 1.400(7) . ?
C40 C45 1.387(7) . ?
C41 C42 1.356(9) . ?
C42 C43 1.348(11) . ?
C43 C44 1.403(10) . ?
C44 C45 1.393(9) . ?
C45 C46 1.471(7) . ?
C47 C48 1.396(6) . ?
C47 C52 1.374(6) . ?
C48 C49 1.388(6) . ?
C49 C50 1.395(5) . ?
C50 C51 1.397(5) . ?
C50 C53 1.480(5) . ?
C51 C52 1.380(5) . ?
C53 C54 1.393(5) . ?
C53 C58 1.396(5) . ?
C54 C55 1.383(5) . ?
C55 C56 1.399(5) . ?
C56 C57 1.395(5) . ?
C56 C59 1.484(5) . ?
C57 C58 1.378(5) . ?
C59 C60 1.361(5) . ?
C59 C61 1.496(5) . ?
C60 C67 1.493(5) . ?
C60 C73 1.492(5) . ?
C61 C62 1.392(5) . ?
C61 C66 1.397(5) . ?
C62 C63 1.384(5) . ?
C63 C64 1.386(6) . ?
C64 C65 1.375(6) . ?
C65 C66 1.395(5) . ?
C67 C68 1.393(5) . ?
C67 C72 1.390(5) . ?
C68 C69 1.386(5) . ?
C69 C70 1.387(6) . ?
C70 C71 1.376(7) . ?
C71 C72 1.384(6) . ?
C73 C74 1.395(5) . ?
C73 C78 1.391(5) . ?
C74 C75 1.387(5) . ?
C75 C76 1.382(6) . ?
C76 C77 1.388(6) . ?
C77 C78 1.381(6) . ?

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
C8 N1 C7 122.3(4) . . ?
C2 C1 O1 119.3(4) . . ?
C6 C1 O1 121.0(3) . . ?
C6 C1 C2 119.7(4) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 121.0(4) . . ?
C5 C4 C3 118.5(4) . . ?
C6 C5 C4 121.9(4) . . ?
C5 C6 C1 118.2(4) . . ?
C7 C6 C1 121.1(4) . . ?
C7 C6 C5 120.6(4) . . ?
C6 C7 N1 121.1(4) . . ?
C9 C8 N1 116.7(4) . . ?
C13 C8 N1 125.1(4) . . ?
C13 C8 C9 118.2(4) . . ?
C10 C9 C8 120.9(4) . . ?
C11 C10 C9 121.3(4) . . ?
C12 C11 C10 117.2(4) . . ?
C14 C11 C10 120.0(3) . . ?
C14 C11 C12 122.8(4) . . ?
C13 C12 C11 121.4(4) . . ?
C12 C13 C8 121.0(4) . . ?
C15 C14 C11 120.7(4) . . ?
C19 C14 C11 122.1(3) . . ?
C19 C14 C15 117.1(3) . . ?
C16 C15 C14 121.2(4) . . ?
C17 C16 C15 121.6(4) . . ?
C18 C17 C16 116.8(3) . . ?
C20 C17 C16 120.9(3) . . ?
C20 C17 C18 122.3(3) . . ?
C19 C18 C17 121.5(3) . . ?
C18 C19 C14 121.5(4) . . ?
C21 C20 C17 121.6(3) . . ?
C22 C20 C17 115.7(3) . . ?
C22 C20 C21 122.4(3) . . ?
C28 C21 C20 124.5(3) . . ?
C34 C21 C20 121.2(3) . . ?
C34 C21 C28 114.3(3) . . ?
C23 C22 C20 119.5(3) . . ?
C27 C22 C20 122.1(3) . . ?
C27 C22 C23 118.1(3) . . ?
C24 C23 C22 120.7(4) . . ?
C25 C24 C23 120.4(4) . . ?
C26 C25 C24 119.7(4) . . ?
C27 C26 C25 119.9(4) . . ?
C26 C27 C22 121.2(4) . . ?
C29 C28 C21 122.8(3) . . ?
C33 C28 C21 119.6(3) . . ?
C33 C28 C29 117.5(4) . . ?
C30 C29 C28 120.2(4) . . ?
C31 C30 C29 120.9(4) . . ?
C32 C31 C30 119.7(4) . . ?
C33 C32 C31 119.9(4) . . ?
C32 C33 C28 121.8(4) . . ?
C35 C34 C21 121.4(3) . . ?
C39 C34 C21 119.7(3) . . ?
C39 C34 C35 118.8(3) . . ?
C36 C35 C34 120.0(4) . . ?
C37 C36 C35 120.3(4) . . ?
C38 C37 C36 119.8(4) . . ?
C39 C38 C37 120.0(4) . . ?
C38 C39 C34 121.0(4) . . ?
C47 N2 C46 124.2(4) . . ?
C41 C40 O3 118.4(5) . . ?
C45 C40 O3 121.7(4) . . ?
C45 C40 C41 119.9(5) . . ?
C42 C41 C40 120.2(6) . . ?
C43 C42 C41 121.4(6) . . ?
C44 C43 C42 119.5(7) . . ?
C45 C44 C43 120.5(7) . . ?
C44 C45 C40 118.4(5) . . ?
C46 C45 C40 120.6(5) . . ?
C46 C45 C44 121.0(6) . . ?
C45 C46 N2 121.1(5) . . ?
C48 C47 N2 124.9(4) . . ?
C52 C47 N2 115.9(4) . . ?
C52 C47 C48 119.2(4) . . ?
C49 C48 C47 120.0(4) . . ?
C50 C49 C48 121.1(4) . . ?
C51 C50 C49 117.7(3) . . ?
C53 C50 C49 122.3(3) . . ?
C53 C50 C51 120.0(3) . . ?
C52 C51 C50 121.2(4) . . ?
C51 C52 C47 120.8(4) . . ?
C54 C53 C50 121.2(3) . . ?
C58 C53 C50 121.4(3) . . ?
C58 C53 C54 117.3(3) . . ?
C55 C54 C53 121.5(3) . . ?
C56 C55 C54 121.3(3) . . ?
C57 C56 C55 116.8(3) . . ?
C59 C56 C55 121.8(3) . . ?
C59 C56 C57 121.3(3) . . ?
C58 C57 C56 122.0(3) . . ?
C57 C58 C53 121.0(3) . . ?
C60 C59 C56 123.8(3) . . ?
C61 C59 C56 115.8(3) . . ?
C61 C59 C60 120.4(3) . . ?
C67 C60 C59 122.7(3) . . ?
C73 C60 C59 122.3(3) . . ?
C73 C60 C67 115.0(3) . . ?
C62 C61 C59 121.0(3) . . ?
C66 C61 C59 120.4(3) . . ?
C66 C61 C62 118.6(3) . . ?
C63 C62 C61 120.9(4) . . ?
C64 C63 C62 120.0(4) . . ?
C65 C64 C63 120.0(4) . . ?
C66 C65 C64 120.3(4) . . ?
C65 C66 C61 120.1(4) . . ?
C68 C67 C60 120.1(3) . . ?
C72 C67 C60 122.0(3) . . ?
C72 C67 C68 117.9(3) . . ?
C69 C68 C67 121.2(4) . . ?
C70 C69 C68 120.0(4) . . ?
C71 C70 C69 119.4(4) . . ?
C72 C71 C70 120.6(4) . . ?
C71 C72 C67 121.0(4) . . ?
C74 C73 C60 121.2(3) . . ?
C78 C73 C60 120.6(3) . . ?
C78 C73 C74 118.2(3) . . ?
C75 C74 C73 121.3(4) . . ?
C76 C75 C74 119.6(4) . . ?
C77 C76 C75 119.7(4) . . ?
C78 C77 C76 120.6(4) . . ?
C77 C78 C73 120.5(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.8200 1.838(10) 2.565(4) 147.2(16) .
O3 H3 N2 0.8200 1.835(9) 2.562(5) 147.1(13) .

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
O1 C1 C2 C3 178.8(4) . . . . ?
O1 C1 C6 C5 -178.8(4) . . . . ?
O1 C1 C6 C7 -1.9(5) . . . . ?
N1 C7 C6 C1 2.2(5) . . . . ?
N1 C7 C6 C5 179.0(4) . . . . ?
N1 C8 C9 C10 179.8(4) . . . . ?
N1 C8 C13 C12 -179.0(4) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C7 -177.1(4) . . . . ?
C8 C9 C10 C11 -1.8(6) . . . . ?
C8 C13 C12 C11 0.8(6) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C9 C10 C11 C14 -178.2(4) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C11 C14 C15 -28.8(5) . . . . ?
C10 C11 C14 C19 150.6(4) . . . . ?
C11 C14 C15 C16 176.4(4) . . . . ?
C11 C14 C19 C18 -176.4(4) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C14 C19 C18 C17 0.5(5) . . . . ?
C15 C16 C17 C18 3.9(5) . . . . ?
C15 C16 C17 C20 -176.2(4) . . . . ?
C16 C17 C18 C19 -3.9(4) . . . . ?
C16 C17 C20 C21 140.6(4) . . . . ?
C16 C17 C20 C22 -33.4(4) . . . . ?
C17 C20 C21 C28 169.6(3) . . . . ?
C17 C20 C21 C34 -13.1(4) . . . . ?
C17 C20 C22 C23 129.2(3) . . . . ?
C17 C20 C22 C27 -44.3(4) . . . . ?
C20 C21 C28 C29 -43.9(4) . . . . ?
C20 C21 C28 C33 140.2(4) . . . . ?
C20 C21 C34 C35 126.4(4) . . . . ?
C20 C21 C34 C39 -56.8(4) . . . . ?
C20 C22 C23 C24 -175.9(4) . . . . ?
C20 C22 C27 C26 175.0(4) . . . . ?
C21 C28 C29 C30 -176.2(4) . . . . ?
C21 C28 C33 C32 176.3(4) . . . . ?
C21 C34 C35 C36 178.7(4) . . . . ?
C21 C34 C39 C38 -177.6(3) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C22 C27 C26 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C28 C33 C32 C31 -0.9(5) . . . . ?
C29 C30 C31 C32 -1.8(5) . . . . ?
C30 C31 C32 C33 1.7(5) . . . . ?
C34 C35 C36 C37 -1.9(4) . . . . ?
C34 C39 C38 C37 -0.5(4) . . . . ?
C35 C36 C37 C38 0.8(5) . . . . ?
C36 C37 C38 C39 0.4(5) . . . . ?
O3 C40 C41 C42 176.4(6) . . . . ?
O3 C40 C45 C44 -174.5(7) . . . . ?
O3 C40 C45 C46 4.6(6) . . . . ?
N2 C46 C45 C40 1.3(9) . . . . ?
N2 C46 C45 C44 -179.7(8) . . . . ?
N2 C47 C48 C49 -178.5(5) . . . . ?
N2 C47 C52 C51 179.6(4) . . . . ?
C40 C41 C42 C43 -2.2(8) . . . . ?
C40 C45 C44 C43 -1.6(9) . . . . ?
C41 C42 C43 C44 2.6(10) . . . . ?
C42 C43 C44 C45 -0.7(12) . . . . ?
C43 C44 C45 C46 179.4(9) . . . . ?
C47 C48 C49 C50 -0.9(6) . . . . ?
C47 C52 C51 C50 -1.1(5) . . . . ?
C48 C49 C50 C51 0.6(6) . . . . ?
C48 C49 C50 C53 -177.9(4) . . . . ?
C49 C50 C51 C52 0.4(5) . . . . ?
C49 C50 C53 C54 39.2(5) . . . . ?
C49 C50 C53 C58 -144.0(4) . . . . ?
C50 C53 C54 C55 175.8(4) . . . . ?
C50 C53 C58 C57 -176.2(3) . . . . ?
C53 C54 C55 C56 1.2(5) . . . . ?
C53 C58 C57 C56 -0.3(4) . . . . ?
C54 C55 C56 C57 -0.7(4) . . . . ?
C54 C55 C56 C59 -177.2(4) . . . . ?
C55 C56 C57 C58 0.3(4) . . . . ?
C55 C56 C59 C60 -42.3(4) . . . . ?
C55 C56 C59 C61 137.5(4) . . . . ?
C56 C59 C60 C67 170.8(3) . . . . ?
C56 C59 C60 C73 -11.0(4) . . . . ?
C56 C59 C61 C62 127.5(3) . . . . ?
C56 C59 C61 C66 -53.1(4) . . . . ?
C59 C60 C67 C68 134.3(4) . . . . ?
C59 C60 C67 C72 -46.2(4) . . . . ?
C59 C60 C73 C74 132.6(4) . . . . ?
C59 C60 C73 C78 -48.8(4) . . . . ?
C59 C61 C62 C63 176.8(3) . . . . ?
C59 C61 C66 C65 -175.8(3) . . . . ?
C60 C67 C68 C69 -178.4(3) . . . . ?
C60 C67 C72 C71 178.6(4) . . . . ?
C60 C73 C74 C75 -178.7(3) . . . . ?
C60 C73 C78 C77 179.2(4) . . . . ?
C61 C62 C63 C64 -0.4(4) . . . . ?
C61 C66 C65 C64 -1.8(4) . . . . ?
C62 C63 C64 C65 2.3(5) . . . . ?
C63 C64 C65 C66 -1.2(5) . . . . ?
C67 C68 C69 C70 -0.9(4) . . . . ?
C67 C72 C71 C70 0.5(5) . . . . ?
C68 C69 C70 C71 -0.6(5) . . . . ?
C69 C70 C71 C72 0.8(5) . . . . ?
C73 C74 C75 C76 -1.2(4) . . . . ?
C73 C78 C77 C76 0.2(4) . . . . ?
C74 C75 C76 C77 -1.0(4) . . . . ?
C75 C76 C77 C78 1.4(5) . . . . ?


_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 1.868
_oxdiff_exptl_absorpt_empirical_full_min 0.758
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C42 0.0100
C43 0.0100
C44 0.0100

