####################################################################### 
# 
# 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 
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data_cu_0518_3_0ma
_audit_block_doi                 10.5517/ccdc.csd.cc20lrr4
_database_code_depnum_ccdc_archive 'CCDC 1865076'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/s41467-019-09561-8 2019
loop_
_audit_author_name
_audit_author_address
'Zhao weijun'
;HKUST
Hong Kong
;
_audit_update_record             
;
2018-08-31 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2018-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H15 N O'
_chemical_formula_sum            'C24 H15 N O'
_chemical_formula_weight         333.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   35.2958(11)
_cell_length_b                   8.9222(3)
_cell_length_c                   10.6378(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.2844(16)
_cell_angle_gamma                90
_cell_volume                     3335.78(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.173
_cell_measurement_theta_min      3.773
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1316 before and 0.0784 after correction. The Ratio of minimum to maximum transmission is 0.8955. The λ/2 correction factor is Not present.'
_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    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37898
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.773
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_full    0.624
_reflns_Friedel_fraction_max     0.633
_reflns_number_gt                9153
_reflns_number_total             9700
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 3250 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.05(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         9700
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.040
_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)+(0.0787P)²+4.1985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1634
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35),
 C38(H38), C39(H39), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50),
  C51(H51), C52(H52), C53(H53), C57(H57), C58(H58), C60(H60), C62(H62),
 C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74),
  C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83),
 C86(H86), C87(H87), C90(H90), C93(H93), C94(H94), C95(H95), C96(H96)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O -0.06672(10) -0.5238(4) -0.5525(3) 0.0282(8) Uani 1 1 d . . . . .
N1 N -0.18884(11) -0.6886(4) -0.2927(4) 0.0218(9) Uani 1 1 d . . . . .
C1 C 0.00109(15) -0.5683(6) -0.4917(6) 0.0294(12) Uani 1 1 d . . . . .
H1 H 0.0093 -0.5129 -0.5605 0.035 Uiso 1 1 calc R . . . .
C2 C 0.02658(15) -0.6389(7) -0.4055(6) 0.0330(13) Uani 1 1 d . . . . .
H2 H 0.0530 -0.6327 -0.4155 0.040 Uiso 1 1 calc R . . . .
C3 C 0.01465(16) -0.7194(7) -0.3033(6) 0.0332(12) Uani 1 1 d . . . . .
H3 H 0.0330 -0.7675 -0.2461 0.040 Uiso 1 1 calc R . . . .
C4 C -0.02375(15) -0.7300(6) -0.2845(5) 0.0289(12) Uani 1 1 d . . . . .
H4 H -0.0318 -0.7833 -0.2143 0.035 Uiso 1 1 calc R . . . .
C5 C -0.05010(14) -0.6602(6) -0.3715(5) 0.0231(10) Uani 1 1 d . . . . .
C6 C -0.03730(15) -0.5824(6) -0.4729(5) 0.0256(11) Uani 1 1 d . . . . .
C7 C -0.09125(15) -0.6476(6) -0.3883(5) 0.0238(10) Uani 1 1 d . . . . .
C8 C -0.09927(14) -0.5664(6) -0.4999(5) 0.0241(11) Uani 1 1 d . . . . .
C9 C -0.13615(14) -0.5356(6) -0.5500(5) 0.0260(11) Uani 1 1 d . . . . .
H9 H -0.1411 -0.4837 -0.6278 0.031 Uiso 1 1 calc R . . . .
C10 C -0.16541(15) -0.5839(6) -0.4813(5) 0.0248(11) Uani 1 1 d . . . . .
H10 H -0.1911 -0.5672 -0.5137 0.030 Uiso 1 1 calc R . . . .
C11 C -0.15787(13) -0.6563(5) -0.3657(5) 0.0210(10) Uani 1 1 d . . . . .
C12 C -0.12094(14) -0.6917(5) -0.3176(5) 0.0218(10) Uani 1 1 d . . . . .
H12 H -0.1161 -0.7438 -0.2399 0.026 Uiso 1 1 calc R . . . .
C13 C -0.19309(14) -0.8172(6) -0.2199(5) 0.0236(10) Uani 1 1 d . . . . .
C14 C -0.17426(15) -0.9544(6) -0.2255(5) 0.0261(11) Uani 1 1 d . . . . .
H14 H -0.1558 -0.9712 -0.2836 0.031 Uiso 1 1 calc R . . . .
C15 C -0.18382(15) -1.0654(6) -0.1419(5) 0.0267(11) Uani 1 1 d . . . . .
H15 H -0.1709 -1.1589 -0.1413 0.032 Uiso 1 1 calc R . . . .
C16 C -0.21182(15) -1.0434(6) -0.0588(6) 0.0307(12) Uani 1 1 d . . . . .
H16 H -0.2178 -1.1217 -0.0034 0.037 Uiso 1 1 calc R . . . .
C17 C -0.23086(15) -0.9067(6) -0.0572(5) 0.0278(11) Uani 1 1 d . . . . .
H17 H -0.2501 -0.8912 -0.0016 0.033 Uiso 1 1 calc R . . . .
C18 C -0.22130(14) -0.7933(6) -0.1385(5) 0.0232(10) Uani 1 1 d . . . . .
C19 C -0.23587(14) -0.6433(6) -0.1624(5) 0.0230(10) Uani 1 1 d . . . . .
C20 C -0.26323(14) -0.5575(6) -0.1092(5) 0.0283(12) Uani 1 1 d . . . . .
H20 H -0.2774 -0.5977 -0.0453 0.034 Uiso 1 1 calc R . . . .
C21 C -0.26935(15) -0.4110(7) -0.1521(6) 0.0312(12) Uani 1 1 d . . . . .
H21 H -0.2885 -0.3519 -0.1189 0.037 Uiso 1 1 calc R . . . .
C22 C -0.24783(15) -0.3499(6) -0.2432(5) 0.0291(12) Uani 1 1 d . . . . .
H22 H -0.2522 -0.2490 -0.2692 0.035 Uiso 1 1 calc R . . . .
C23 C -0.22023(15) -0.4331(6) -0.2965(5) 0.0249(11) Uani 1 1 d . . . . .
H23 H -0.2056 -0.3912 -0.3584 0.030 Uiso 1 1 calc R . . . .
C24 C -0.21489(13) -0.5801(6) -0.2558(5) 0.0212(10) Uani 1 1 d . . . . .
O2 O -0.52172(12) -1.2187(5) -0.7583(4) 0.0430(10) Uani 1 1 d . . . . .
N2 N -0.40035(13) -0.8981(5) -0.5255(5) 0.0330(11) Uani 1 1 d . . . . .
C25 C -0.37421(14) -0.9603(7) -0.4329(6) 0.0314(12) Uani 1 1 d . . . . .
C26 C -0.37271(16) -1.1058(7) -0.3864(6) 0.0381(14) Uani 1 1 d . . . . .
H26 H -0.3903 -1.1799 -0.4191 0.046 Uiso 1 1 calc R . . . .
C27 C -0.34465(17) -1.1391(8) -0.2908(7) 0.0434(15) Uani 1 1 d . . . . .
H27 H -0.3430 -1.2378 -0.2572 0.052 Uiso 1 1 calc R . . . .
C28 C -0.31886(18) -1.0308(9) -0.2432(8) 0.0506(18) Uani 1 1 d . . . . .
H28 H -0.2996 -1.0572 -0.1788 0.061 Uiso 1 1 calc R . . . .
C29 C -0.32089(17) -0.8843(8) -0.2883(8) 0.0470(16) Uani 1 1 d . . . . .
H29 H -0.3034 -0.8106 -0.2544 0.056 Uiso 1 1 calc R . . . .
C30 C -0.34893(15) -0.8477(7) -0.3839(6) 0.0342(13) Uani 1 1 d . . . . .
C31 C -0.35960(16) -0.7110(7) -0.4529(6) 0.0362(14) Uani 1 1 d . . . . .
C32 C -0.34474(18) -0.5652(8) -0.4493(8) 0.0487(18) Uani 1 1 d . . . . .
H32 H -0.3245 -0.5376 -0.3887 0.058 Uiso 1 1 calc R . . . .
C33 C -0.3604(2) -0.4631(7) -0.5361(8) 0.0495(19) Uani 1 1 d . . . . .
H33 H -0.3500 -0.3650 -0.5376 0.059 Uiso 1 1 calc R . . . .
C34 C -0.3915(2) -0.5011(8) -0.6228(8) 0.0503(18) Uani 1 1 d . . . . .
H34 H -0.4018 -0.4276 -0.6809 0.060 Uiso 1 1 calc R . . . .
C35 C -0.40742(19) -0.6430(7) -0.6255(7) 0.0457(16) Uani 1 1 d . . . . .
H35 H -0.4285 -0.6683 -0.6838 0.055 Uiso 1 1 calc R . . . .
C36 C -0.39111(17) -0.7475(7) -0.5383(6) 0.0358(13) Uani 1 1 d . . . . .
C37 C -0.43097(16) -0.9770(7) -0.5906(6) 0.0338(12) Uani 1 1 d . . . . .
C38 C -0.42364(18) -1.0908(7) -0.6761(6) 0.0390(14) Uani 1 1 d . . . . .
H38 H -0.3981 -1.1102 -0.6927 0.047 Uiso 1 1 calc R . . . .
C39 C -0.45272(18) -1.1757(7) -0.7370(6) 0.0393(14) Uani 1 1 d . . . . .
H39 H -0.4476 -1.2531 -0.7943 0.047 Uiso 1 1 calc R . . . .
C40 C -0.48890(17) -1.1437(7) -0.7115(6) 0.0364(13) Uani 1 1 d . . . . .
C41 C -0.49715(17) -1.0292(7) -0.6279(6) 0.0352(13) Uani 1 1 d . . . . .
C42 C -0.46799(17) -0.9448(7) -0.5661(6) 0.0368(13) Uani 1 1 d . . . . .
H42 H -0.4733 -0.8674 -0.5089 0.044 Uiso 1 1 calc R . . . .
C43 C -0.55122(18) -1.1536(7) -0.7018(6) 0.0390(14) Uani 1 1 d . . . . .
C44 C -0.53846(17) -1.0364(7) -0.6213(6) 0.0357(13) Uani 1 1 d . . . . .
C45 C -0.56400(19) -0.9616(7) -0.5548(7) 0.0436(15) Uani 1 1 d . . . . .
H45 H -0.5559 -0.8830 -0.4983 0.052 Uiso 1 1 calc R . . . .
C46 C -0.60228(19) -1.0040(8) -0.5721(8) 0.0494(17) Uani 1 1 d . . . . .
H46 H -0.6206 -0.9534 -0.5274 0.059 Uiso 1 1 calc R . . . .
C47 C -0.6137(2) -1.1198(8) -0.6542(8) 0.0523(18) Uani 1 1 d . . . . .
H47 H -0.6399 -1.1454 -0.6653 0.063 Uiso 1 1 calc R . . . .
C48 C -0.5885(2) -1.1989(8) -0.7200(7) 0.0481(17) Uani 1 1 d . . . . .
H48 H -0.5964 -1.2796 -0.7745 0.058 Uiso 1 1 calc R . . . .
O3 O -0.56543(12) -0.5832(5) -0.5396(4) 0.0398(10) Uani 1 1 d . . . . .
N3 N -0.68660(13) -0.3632(5) -0.3010(5) 0.0317(10) Uani 1 1 d . . . . .
C49 C -0.53705(17) -0.4854(7) -0.4906(6) 0.0374(13) Uani 1 1 d . . . . .
C50 C -0.49973(17) -0.4902(8) -0.5203(7) 0.0443(15) Uani 1 1 d . . . . .
H50 H -0.4913 -0.5611 -0.5783 0.053 Uiso 1 1 calc R . . . .
C51 C -0.47547(19) -0.3857(8) -0.4603(8) 0.0486(17) Uani 1 1 d . . . . .
H51 H -0.4494 -0.3868 -0.4758 0.058 Uiso 1 1 calc R . . . .
C52 C -0.48778(18) -0.2794(8) -0.3785(7) 0.0439(15) Uani 1 1 d . . . . .
H52 H -0.4703 -0.2074 -0.3415 0.053 Uiso 1 1 calc R . . . .
C53 C -0.52542(17) -0.2770(7) -0.3498(6) 0.0365(13) Uani 1 1 d . . . . .
H53 H -0.5339 -0.2051 -0.2928 0.044 Uiso 1 1 calc R . . . .
C54 C -0.55064(16) -0.3840(7) -0.4076(6) 0.0341(13) Uani 1 1 d . . . . .
C55 C -0.59011(17) -0.4181(6) -0.4030(6) 0.0347(13) Uani 1 1 d . . . . .
C56 C -0.59746(16) -0.5384(7) -0.4843(5) 0.0325(12) Uani 1 1 d . . . . .
C57 C -0.63253(17) -0.6087(7) -0.5034(6) 0.0366(13) Uani 1 1 d . . . . .
H57 H -0.6363 -0.6937 -0.5569 0.044 Uiso 1 1 calc R . . . .
C58 C -0.66182(16) -0.5495(6) -0.4410(5) 0.0308(12) Uani 1 1 d . . . . .
H58 H -0.6865 -0.5922 -0.4543 0.037 Uiso 1 1 calc R . . . .
C59 C -0.65556(16) -0.4269(6) -0.3582(6) 0.0316(12) Uani 1 1 d . . . . .
C60 C -0.62004(17) -0.3621(7) -0.3386(6) 0.0341(13) Uani 1 1 d . . . . .
H60 H -0.6159 -0.2802 -0.2820 0.041 Uiso 1 1 calc R . . . .
C61 C -0.71076(15) -0.4369(6) -0.2249(5) 0.0274(11) Uani 1 1 d . . . . .
C62 C -0.71100(15) -0.5850(6) -0.1862(6) 0.0314(12) Uani 1 1 d . . . . .
H62 H -0.6930 -0.6542 -0.2132 0.038 Uiso 1 1 calc R . . . .
C63 C -0.73792(16) -0.6306(7) -0.1077(6) 0.0355(13) Uani 1 1 d . . . . .
H63 H -0.7388 -0.7321 -0.0812 0.043 Uiso 1 1 calc R . . . .
C64 C -0.76434(17) -0.5248(8) -0.0668(7) 0.0436(16) Uani 1 1 d . . . . .
H64 H -0.7824 -0.5561 -0.0112 0.052 Uiso 1 1 calc R . . . .
C65 C -0.76417(16) -0.3795(7) -0.1061(7) 0.0390(14) Uani 1 1 d . . . . .
H65 H -0.7821 -0.3102 -0.0785 0.047 Uiso 1 1 calc R . . . .
C66 C -0.73763(14) -0.3332(6) -0.1867(6) 0.0305(12) Uani 1 1 d . . . . .
C67 C -0.72893(15) -0.1898(6) -0.2427(5) 0.0291(11) Uani 1 1 d . . . . .
C68 C -0.74585(17) -0.0487(7) -0.2444(7) 0.0406(15) Uani 1 1 d . . . . .
H68 H -0.7667 -0.0294 -0.1961 0.049 Uiso 1 1 calc R . . . .
C69 C -0.73173(18) 0.0634(7) -0.3178(7) 0.0438(16) Uani 1 1 d . . . . .
H69 H -0.7432 0.1598 -0.3198 0.053 Uiso 1 1 calc R . . . .
C70 C -0.70154(19) 0.0374(7) -0.3877(7) 0.0430(15) Uani 1 1 d . . . . .
H70 H -0.6925 0.1161 -0.4373 0.052 Uiso 1 1 calc R . . . .
C71 C -0.68392(17) -0.1023(7) -0.3872(7) 0.0387(14) Uani 1 1 d . . . . .
H71 H -0.6631 -0.1206 -0.4357 0.046 Uiso 1 1 calc R . . . .
C72 C -0.69790(15) -0.2135(6) -0.3132(6) 0.0300(12) Uani 1 1 d . . . . .
O4 O -1.01951(10) -0.9770(4) -1.0378(3) 0.0281(8) Uani 1 1 d . . . . .
N4 N -0.89733(11) -0.8133(5) -0.7028(4) 0.0212(8) Uani 1 1 d . . . . .
C73 C -0.89317(13) -0.6843(6) -0.6286(5) 0.0207(10) Uani 1 1 d . . . . .
C74 C -0.91170(15) -0.5459(6) -0.6451(5) 0.0242(10) Uani 1 1 d . . . . .
H74 H -0.9301 -0.5282 -0.7144 0.029 Uiso 1 1 calc R . . . .
C75 C -0.90205(15) -0.4361(6) -0.5563(6) 0.0274(11) Uani 1 1 d . . . . .
H75 H -0.9148 -0.3423 -0.5639 0.033 Uiso 1 1 calc R . . . .
C76 C -0.87429(15) -0.4582(6) -0.4560(5) 0.0285(12) Uani 1 1 d . . . . .
H76 H -0.8683 -0.3793 -0.3976 0.034 Uiso 1 1 calc R . . . .
C77 C -0.85551(15) -0.5934(6) -0.4408(5) 0.0280(11) Uani 1 1 d . . . . .
H77 H -0.8367 -0.6084 -0.3723 0.034 Uiso 1 1 calc R . . . .
C78 C -0.86475(13) -0.7086(6) -0.5285(5) 0.0222(10) Uani 1 1 d . . . . .
C79 C -0.85073(13) -0.8603(6) -0.5430(5) 0.0223(10) Uani 1 1 d . . . . .
C80 C -0.82341(14) -0.9456(6) -0.4735(5) 0.0268(11) Uani 1 1 d . . . . .
H80 H -0.8092 -0.9045 -0.4015 0.032 Uiso 1 1 calc R . . . .
C81 C -0.81722(14) -1.0911(6) -0.5106(6) 0.0298(12) Uani 1 1 d . . . . .
H81 H -0.7984 -1.1505 -0.4645 0.036 Uiso 1 1 calc R . . . .
C82 C -0.83874(15) -1.1519(6) -0.6169(5) 0.0277(11) Uani 1 1 d . . . . .
H82 H -0.8343 -1.2526 -0.6406 0.033 Uiso 1 1 calc R . . . .
C83 C -0.86606(14) -1.0692(6) -0.6874(5) 0.0250(11) Uani 1 1 d . . . . .
H83 H -0.8806 -1.1114 -0.7584 0.030 Uiso 1 1 calc R . . . .
C84 C -0.87156(13) -0.9218(6) -0.6508(5) 0.0201(10) Uani 1 1 d . . . . .
C85 C -0.92832(14) -0.8452(5) -0.7947(5) 0.0204(10) Uani 1 1 d . . . . .
C86 C -0.92083(15) -0.9173(6) -0.9071(5) 0.0242(11) Uani 1 1 d . . . . .
H86 H -0.8952 -0.9330 -0.9247 0.029 Uiso 1 1 calc R . . . .
C87 C -0.95021(15) -0.9660(6) -0.9928(5) 0.0263(11) Uani 1 1 d . . . . .
H87 H -0.9454 -1.0187 -1.0672 0.032 Uiso 1 1 calc R . . . .
C88 C -0.98692(15) -0.9339(6) -0.9646(5) 0.0241(10) Uani 1 1 d . . . . .
C89 C -0.99510(14) -0.8534(6) -0.8593(5) 0.0224(10) Uani 1 1 d . . . . .
C90 C -0.96523(13) -0.8094(5) -0.7702(5) 0.0198(9) Uani 1 1 d . . . . .
H90 H -0.9702 -0.7570 -0.6957 0.024 Uiso 1 1 calc R . . . .
C91 C -1.03624(14) -0.8399(6) -0.8672(5) 0.0231(10) Uani 1 1 d . . . . .
C92 C -1.04924(15) -0.9174(6) -0.9774(5) 0.0245(11) Uani 1 1 d . . . . .
C93 C -1.08731(16) -0.9326(7) -1.0193(6) 0.0326(12) Uani 1 1 d . . . . .
H93 H -1.0955 -0.9896 -1.0922 0.039 Uiso 1 1 calc R . . . .
C94 C -1.11317(15) -0.8586(7) -0.9473(6) 0.0327(13) Uani 1 1 d . . . . .
H94 H -1.1396 -0.8631 -0.9731 0.039 Uiso 1 1 calc R . . . .
C95 C -1.10064(15) -0.7800(7) -0.8402(6) 0.0325(12) Uani 1 1 d . . . . .
H95 H -1.1188 -0.7308 -0.7941 0.039 Uiso 1 1 calc R . . . .
C96 C -1.06234(15) -0.7698(6) -0.7970(5) 0.0301(12) Uani 1 1 d . . . . .
H96 H -1.0543 -0.7167 -0.7219 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.381(7) . ?
O1 C8 1.377(6) . ?
N1 C11 1.427(6) . ?
N1 C13 1.401(6) . ?
N1 C24 1.415(6) . ?
C1 C2 1.377(9) . ?
C1 C6 1.394(7) . ?
C2 C3 1.399(9) . ?
C3 C4 1.392(8) . ?
C4 C5 1.397(8) . ?
C5 C6 1.392(7) . ?
C5 C7 1.451(7) . ?
C7 C8 1.398(8) . ?
C7 C12 1.401(7) . ?
C8 C9 1.388(7) . ?
C9 C10 1.388(7) . ?
C10 C11 1.393(7) . ?
C11 C12 1.392(7) . ?
C13 C14 1.396(8) . ?
C13 C18 1.395(7) . ?
C14 C15 1.394(7) . ?
C15 C16 1.400(8) . ?
C16 C17 1.393(8) . ?
C17 C18 1.393(7) . ?
C18 C19 1.448(7) . ?
C19 C20 1.393(7) . ?
C19 C24 1.410(7) . ?
C20 C21 1.394(8) . ?
C21 C22 1.396(8) . ?
C22 C23 1.387(7) . ?
C23 C24 1.389(7) . ?
O2 C40 1.390(7) . ?
O2 C43 1.378(8) . ?
N2 C25 1.401(8) . ?
N2 C36 1.392(8) . ?
N2 C37 1.416(8) . ?
C25 C26 1.389(9) . ?
C25 C30 1.411(8) . ?
C26 C27 1.385(9) . ?
C27 C28 1.391(10) . ?
C28 C29 1.392(11) . ?
C29 C30 1.391(9) . ?
C30 C31 1.455(9) . ?
C31 C32 1.402(9) . ?
C31 C36 1.408(9) . ?
C32 C33 1.376(11) . ?
C33 C34 1.409(11) . ?
C34 C35 1.384(10) . ?
C35 C36 1.401(10) . ?
C37 C38 1.403(9) . ?
C37 C42 1.386(8) . ?
C38 C39 1.387(9) . ?
C39 C40 1.360(9) . ?
C40 C41 1.402(9) . ?
C41 C42 1.391(9) . ?
C41 C44 1.468(8) . ?
C43 C44 1.399(9) . ?
C43 C48 1.374(9) . ?
C44 C45 1.370(9) . ?
C45 C46 1.399(9) . ?
C46 C47 1.388(11) . ?
C47 C48 1.375(11) . ?
O3 C49 1.393(8) . ?
O3 C56 1.381(7) . ?
N3 C59 1.420(7) . ?
N3 C61 1.394(7) . ?
N3 C72 1.397(7) . ?
C49 C50 1.383(8) . ?
C49 C54 1.381(9) . ?
C50 C51 1.382(10) . ?
C51 C52 1.384(10) . ?
C52 C53 1.390(9) . ?
C53 C54 1.407(9) . ?
C54 C55 1.431(8) . ?
C55 C56 1.389(9) . ?
C55 C60 1.402(8) . ?
C56 C57 1.386(8) . ?
C57 C58 1.383(8) . ?
C58 C59 1.409(8) . ?
C59 C60 1.379(8) . ?
C61 C62 1.384(8) . ?
C61 C66 1.412(7) . ?
C62 C63 1.383(8) . ?
C63 C64 1.423(8) . ?
C64 C65 1.363(10) . ?
C65 C66 1.389(8) . ?
C66 C67 1.456(8) . ?
C67 C68 1.392(8) . ?
C67 C72 1.399(8) . ?
C68 C69 1.389(10) . ?
C69 C70 1.374(10) . ?
C70 C71 1.393(9) . ?
C71 C72 1.385(8) . ?
O4 C88 1.383(6) . ?
O4 C92 1.386(6) . ?
N4 C73 1.396(6) . ?
N4 C84 1.407(6) . ?
N4 C85 1.426(6) . ?
C73 C74 1.401(7) . ?
C73 C78 1.411(7) . ?
C74 C75 1.381(7) . ?
C75 C76 1.395(8) . ?
C76 C77 1.379(8) . ?
C77 C78 1.406(7) . ?
C78 C79 1.454(7) . ?
C79 C80 1.387(7) . ?
C79 C84 1.415(7) . ?
C80 C81 1.380(8) . ?
C81 C82 1.412(8) . ?
C82 C83 1.380(8) . ?
C83 C84 1.390(7) . ?
C85 C86 1.404(7) . ?
C85 C90 1.389(7) . ?
C86 C87 1.386(8) . ?
C87 C88 1.386(7) . ?
C88 C89 1.384(7) . ?
C89 C90 1.407(7) . ?
C89 C91 1.452(7) . ?
C91 C92 1.401(7) . ?
C91 C96 1.387(8) . ?
C92 C93 1.383(8) . ?
C93 C94 1.408(8) . ?
C94 C95 1.376(9) . ?
C95 C96 1.390(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
C8 O1 C6 104.8(4) . . ?
C13 N1 C11 126.3(4) . . ?
C13 N1 C24 107.6(4) . . ?
C24 N1 C11 124.2(4) . . ?
C2 C1 C6 116.6(5) . . ?
C1 C2 C3 121.8(5) . . ?
C4 C3 C2 120.9(6) . . ?
C3 C4 C5 118.1(5) . . ?
C4 C5 C7 135.5(5) . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 C7 105.0(5) . . ?
O1 C6 C1 124.3(5) . . ?
O1 C6 C5 112.6(4) . . ?
C5 C6 C1 123.1(5) . . ?
C8 C7 C5 105.5(4) . . ?
C8 C7 C12 119.9(5) . . ?
C12 C7 C5 134.6(5) . . ?
O1 C8 C7 112.1(4) . . ?
O1 C8 C9 125.3(5) . . ?
C9 C8 C7 122.6(5) . . ?
C8 C9 C10 116.9(5) . . ?
C9 C10 C11 121.2(5) . . ?
C10 C11 N1 118.7(4) . . ?
C12 C11 N1 119.5(4) . . ?
C12 C11 C10 121.7(4) . . ?
C11 C12 C7 117.4(5) . . ?
C14 C13 N1 128.2(5) . . ?
C18 C13 N1 109.7(4) . . ?
C18 C13 C14 122.1(5) . . ?
C15 C14 C13 116.8(5) . . ?
C14 C15 C16 122.0(5) . . ?
C17 C16 C15 120.0(5) . . ?
C18 C17 C16 119.0(5) . . ?
C13 C18 C19 107.1(4) . . ?
C17 C18 C13 120.1(5) . . ?
C17 C18 C19 132.7(5) . . ?
C20 C19 C18 133.2(5) . . ?
C20 C19 C24 119.7(5) . . ?
C24 C19 C18 107.0(4) . . ?
C19 C20 C21 118.3(5) . . ?
C20 C21 C22 121.1(5) . . ?
C23 C22 C21 121.5(5) . . ?
C22 C23 C24 117.2(5) . . ?
C19 C24 N1 108.6(4) . . ?
C23 C24 N1 129.2(5) . . ?
C23 C24 C19 122.2(4) . . ?
C43 O2 C40 106.2(5) . . ?
C25 N2 C37 124.8(5) . . ?
C36 N2 C25 107.8(5) . . ?
C36 N2 C37 127.4(5) . . ?
N2 C25 C30 109.3(5) . . ?
C26 C25 N2 128.4(5) . . ?
C26 C25 C30 122.2(6) . . ?
C27 C26 C25 117.6(6) . . ?
C26 C27 C28 121.2(7) . . ?
C27 C28 C29 121.0(6) . . ?
C30 C29 C28 118.9(6) . . ?
C25 C30 C31 106.5(5) . . ?
C29 C30 C25 119.1(6) . . ?
C29 C30 C31 134.4(6) . . ?
C32 C31 C30 133.2(6) . . ?
C32 C31 C36 120.2(6) . . ?
C36 C31 C30 106.5(5) . . ?
C33 C32 C31 118.0(7) . . ?
C32 C33 C34 121.4(6) . . ?
C35 C34 C33 121.6(7) . . ?
C34 C35 C36 117.0(7) . . ?
N2 C36 C31 109.8(6) . . ?
N2 C36 C35 128.4(6) . . ?
C35 C36 C31 121.7(6) . . ?
C38 C37 N2 119.9(5) . . ?
C42 C37 N2 119.7(6) . . ?
C42 C37 C38 120.4(6) . . ?
C39 C38 C37 121.7(6) . . ?
C40 C39 C38 117.4(6) . . ?
O2 C40 C41 111.3(5) . . ?
C39 C40 O2 126.5(6) . . ?
C39 C40 C41 122.2(6) . . ?
C40 C41 C44 105.3(5) . . ?
C42 C41 C40 120.4(6) . . ?
C42 C41 C44 134.1(6) . . ?
C37 C42 C41 117.9(6) . . ?
O2 C43 C44 111.6(5) . . ?
C48 C43 O2 124.6(6) . . ?
C48 C43 C44 123.8(6) . . ?
C43 C44 C41 105.6(5) . . ?
C45 C44 C41 135.0(6) . . ?
C45 C44 C43 119.4(6) . . ?
C44 C45 C46 118.3(6) . . ?
C47 C46 C45 120.3(7) . . ?
C48 C47 C46 122.6(6) . . ?
C43 C48 C47 115.6(6) . . ?
C56 O3 C49 104.3(4) . . ?
C61 N3 C59 126.7(5) . . ?
C61 N3 C72 108.7(4) . . ?
C72 N3 C59 124.6(5) . . ?
C50 C49 O3 124.2(6) . . ?
C54 C49 O3 111.7(5) . . ?
C54 C49 C50 124.1(6) . . ?
C51 C50 C49 115.9(6) . . ?
C50 C51 C52 122.4(6) . . ?
C51 C52 C53 120.7(7) . . ?
C52 C53 C54 118.2(6) . . ?
C49 C54 C53 118.7(5) . . ?
C49 C54 C55 106.2(6) . . ?
C53 C54 C55 135.0(6) . . ?
C56 C55 C54 105.6(5) . . ?
C56 C55 C60 118.3(5) . . ?
C60 C55 C54 136.1(6) . . ?
O3 C56 C55 112.1(5) . . ?
O3 C56 C57 124.2(5) . . ?
C57 C56 C55 123.7(5) . . ?
C58 C57 C56 117.0(5) . . ?
C57 C58 C59 121.0(5) . . ?
C58 C59 N3 119.7(5) . . ?
C60 C59 N3 119.6(5) . . ?
C60 C59 C58 120.5(5) . . ?
C59 C60 C55 119.5(5) . . ?
N3 C61 C66 108.7(5) . . ?
C62 C61 N3 130.1(5) . . ?
C62 C61 C66 121.2(5) . . ?
C63 C62 C61 118.9(5) . . ?
C62 C63 C64 119.7(6) . . ?
C65 C64 C63 121.1(6) . . ?
C64 C65 C66 119.6(5) . . ?
C61 C66 C67 106.6(5) . . ?
C65 C66 C61 119.4(5) . . ?
C65 C66 C67 133.9(5) . . ?
C68 C67 C66 133.9(5) . . ?
C68 C67 C72 119.1(6) . . ?
C72 C67 C66 106.9(5) . . ?
C69 C68 C67 118.8(6) . . ?
C70 C69 C68 121.3(6) . . ?
C69 C70 C71 121.1(6) . . ?
C72 C71 C70 117.4(6) . . ?
N3 C72 C67 109.0(5) . . ?
C71 C72 N3 128.6(5) . . ?
C71 C72 C67 122.3(5) . . ?
C88 O4 C92 105.0(4) . . ?
C73 N4 C84 108.3(4) . . ?
C73 N4 C85 125.9(4) . . ?
C84 N4 C85 124.0(4) . . ?
N4 C73 C74 129.2(5) . . ?
N4 C73 C78 109.3(4) . . ?
C74 C73 C78 121.4(5) . . ?
C75 C74 C73 117.2(5) . . ?
C74 C75 C76 122.3(5) . . ?
C77 C76 C75 120.6(5) . . ?
C76 C77 C78 118.8(5) . . ?
C73 C78 C79 106.8(4) . . ?
C77 C78 C73 119.5(5) . . ?
C77 C78 C79 133.7(5) . . ?
C80 C79 C78 132.9(5) . . ?
C80 C79 C84 120.2(5) . . ?
C84 C79 C78 106.9(4) . . ?
C81 C80 C79 118.9(5) . . ?
C80 C81 C82 120.2(5) . . ?
C83 C82 C81 121.8(5) . . ?
C82 C83 C84 117.5(5) . . ?
N4 C84 C79 108.7(4) . . ?
C83 C84 N4 130.0(5) . . ?
C83 C84 C79 121.3(5) . . ?
C86 C85 N4 118.8(4) . . ?
C90 C85 N4 119.9(4) . . ?
C90 C85 C86 121.2(5) . . ?
C87 C86 C85 121.0(5) . . ?
C86 C87 C88 116.8(5) . . ?
O4 C88 C87 124.5(5) . . ?
O4 C88 C89 112.0(4) . . ?
C89 C88 C87 123.4(5) . . ?
C88 C89 C90 119.4(4) . . ?
C88 C89 C91 106.2(5) . . ?
C90 C89 C91 134.4(5) . . ?
C85 C90 C89 117.9(4) . . ?
C92 C91 C89 104.8(4) . . ?
C96 C91 C89 135.8(5) . . ?
C96 C91 C92 119.4(5) . . ?
O4 C92 C91 111.9(4) . . ?
C93 C92 O4 124.6(5) . . ?
C93 C92 C91 123.5(5) . . ?
C92 C93 C94 116.0(5) . . ?
C95 C94 C93 120.9(5) . . ?
C94 C95 C96 122.4(5) . . ?
C91 C96 C95 117.8(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
