# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_cxy5064_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2345451'
loop_
_audit_author_name
_audit_author_address
'Pengfei Li' 'Southern University of Science and Technology'
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N O4'
_chemical_formula_sum            'C26 H21 N O4'
_chemical_formula_weight         411.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.9055(4)
_cell_length_b                   21.4299(11)
_cell_length_c                   27.6189(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.031(2)
_cell_angle_gamma                90
_cell_volume                     4084.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      56.89
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1091 before and 0.0677 after correction.
 
For component 2:
 wR2(int) was 0.1163 before and 0.0693 after correction.
 The Ratio of minimum to maximum transmission is 0.85.

Final HKLF 4 output contains 72600 reflections, Rint = 0.0524
 (56652 with I > 3sig(I), Rint = 0.0498)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            15953
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.917
_diffrn_reflns_theta_min         1.392
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           3.0
_diffrn_source_power             0.20958
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                13057
_reflns_number_total             15953
_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 V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 5307 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(13)
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         15953
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.043
_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)+(0.0933P)²+8.6690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C29(H29), C55(H55), C81(H81)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C44(H44A,H44B), C70(H70A,H70B), C96(H96A,H96B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C21(H21), C22(H22), C23(H23), C17(H17), C16(H16),
 C15(H15), C14(H14), C13(H13), C25(H25), C24(H24), C10(H10), C9(H9), C49(H49),
 C48(H48), C47(H47), C32(H32), C33(H33), C34(H34), C39(H39), C43(H43), C42(H42),
  C41(H41), C40(H40), C35(H35), C36(H36), C51(H51), C50(H50), C75(H75),
 C74(H74), C73(H73), C58(H58), C59(H59), C60(H60), C69(H69), C68(H68), C67(H67),
  C66(H66), C65(H65), C61(H61), C62(H62), C77(H77), C76(H76), C86(H86),
 C85(H85), C84(H84), C99(H99), C100(H100), C101(H101), C88(H88), C87(H87),
 C95(H95), C94(H94), C93(H93), C92(H92), C91(H91), C103(H103), C102(H102)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C52(H52A,H52B,H52C), C78(H78A,H78B,H78C), C104(H10A,H10B,
 H10C)
;
_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
O3 O 1.1216(7) 0.9013(2) 0.42098(16) 0.0324(11) Uani 1 1 d . . . . .
O4 O 1.3058(8) 0.6564(2) 0.43678(18) 0.0380(11) Uani 1 1 d . . . . .
O1 O 0.9367(7) 0.7029(2) 0.36462(17) 0.0342(11) Uani 1 1 d . . . . .
O2 O 1.1024(8) 0.6499(2) 0.30908(18) 0.0403(12) Uani 1 1 d . . . . .
N1 N 1.3140(8) 0.8516(3) 0.36807(19) 0.0285(12) Uani 1 1 d . . . . .
C8 C 1.3302(11) 1.0834(4) 0.3240(3) 0.0388(17) Uani 1 1 d . . . . .
H8 H 1.350329 1.123411 0.310275 0.047 Uiso 1 1 calc R U . . .
C7 C 1.3009(11) 1.0323(4) 0.2941(3) 0.0361(16) Uani 1 1 d . . . . .
H7 H 1.299887 1.037216 0.259945 0.043 Uiso 1 1 calc R U . . .
C6 C 1.2729(11) 0.9737(4) 0.3143(2) 0.0340(16) Uani 1 1 d . . . . .
H6 H 1.252491 0.938462 0.293950 0.041 Uiso 1 1 calc R U . . .
C5 C 1.2749(9) 0.9667(3) 0.3647(2) 0.0285(14) Uani 1 1 d . . . . .
C4 C 1.2320(10) 0.9050(3) 0.3878(2) 0.0305(15) Uani 1 1 d . . . . .
C3 C 1.2267(10) 0.7917(3) 0.3828(2) 0.0294(14) Uani 1 1 d . . . . .
H3 H 1.088546 0.799416 0.390656 0.035 Uiso 1 1 calc R U . . .
C18 C 1.3347(10) 0.7659(3) 0.4284(2) 0.0302(14) Uani 1 1 d . . . . .
H18A H 1.470443 0.756290 0.420694 0.036 Uiso 1 1 calc R U . . .
H18B H 1.336837 0.798020 0.454188 0.036 Uiso 1 1 calc R U . . .
C19 C 1.2375(10) 0.7075(3) 0.4464(2) 0.0287(14) Uani 1 1 d . . . . .
C20 C 1.0565(10) 0.7123(3) 0.4743(2) 0.0279(14) Uani 1 1 d . . . . .
C21 C 0.9476(10) 0.6583(3) 0.4808(2) 0.0321(15) Uani 1 1 d . . . . .
H21 H 0.988605 0.619898 0.467288 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7802(11) 0.6604(4) 0.5068(3) 0.0369(17) Uani 1 1 d . . . . .
H22 H 0.706814 0.623387 0.510988 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7190(11) 0.7156(4) 0.5265(3) 0.0374(16) Uani 1 1 d . . . . .
H23 H 0.603818 0.716782 0.544336 0.045 Uiso 1 1 calc R U . . .
C11 C 1.4914(10) 0.8484(3) 0.3435(2) 0.0282(14) Uani 1 1 d . . . . .
C17 C 1.6354(10) 0.8931(3) 0.3495(2) 0.0313(15) Uani 1 1 d . . . . .
H17 H 1.619275 0.926545 0.371660 0.038 Uiso 1 1 calc R U . . .
C16 C 1.8032(11) 0.8893(4) 0.3233(3) 0.0364(17) Uani 1 1 d . . . . .
H16 H 1.900698 0.920337 0.327216 0.044 Uiso 1 1 calc R U . . .
C15 C 1.8287(11) 0.8399(4) 0.2913(3) 0.0385(18) Uani 1 1 d . . . . .
H15 H 1.941974 0.837514 0.272883 0.046 Uiso 1 1 calc R U . . .
C14 C 1.6865(11) 0.7940(4) 0.2867(3) 0.0372(17) Uani 1 1 d . . . . .
H14 H 1.704655 0.759941 0.265343 0.045 Uiso 1 1 calc R U . . .
C12 C 1.5194(11) 0.7973(3) 0.3127(2) 0.0330(15) Uani 1 1 d . . . . .
C13 C 1.3723(11) 0.7487(3) 0.3089(2) 0.0334(16) Uani 1 1 d . . . . .
H13 H 1.376580 0.718776 0.283595 0.040 Uiso 1 1 calc R U . . .
C2 C 1.2312(10) 0.7457(3) 0.3408(2) 0.0297(14) Uani 1 1 d . . . . .
C25 C 0.9929(11) 0.7682(3) 0.4937(2) 0.0331(15) Uani 1 1 d . . . . .
H25 H 1.063517 0.805595 0.488730 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8266(12) 0.7695(4) 0.5204(2) 0.0373(17) Uani 1 1 d . . . . .
H24 H 0.785955 0.807539 0.534448 0.045 Uiso 1 1 calc R U . . .
C1 C 1.0851(11) 0.6937(3) 0.3361(2) 0.0342(16) Uani 1 1 d . . . . .
C26 C 0.7906(11) 0.6538(4) 0.3619(3) 0.0399(17) Uani 1 1 d . . . . .
H26A H 0.728181 0.653434 0.329519 0.060 Uiso 1 1 calc R U . . .
H26B H 0.693038 0.661615 0.386129 0.060 Uiso 1 1 calc R U . . .
H26C H 0.852387 0.613314 0.368371 0.060 Uiso 1 1 calc R U . . .
C10 C 1.3002(10) 1.0179(3) 0.3945(3) 0.0344(15) Uani 1 1 d . . . . .
H10 H 1.297010 1.013394 0.428723 0.041 Uiso 1 1 calc R U . . .
C9 C 1.3306(11) 1.0766(4) 0.3739(3) 0.0367(16) Uani 1 1 d . . . . .
H9 H 1.351442 1.111964 0.394219 0.044 Uiso 1 1 calc R U . . .
O8 O 0.3297(8) 0.4819(2) 0.07553(19) 0.0403(12) Uani 1 1 d . . . . .
O7 O 0.1577(7) 0.7299(2) 0.07561(16) 0.0308(10) Uani 1 1 d . . . . .
O6 O 0.1363(9) 0.5039(3) 0.2138(2) 0.0488(14) Uani 1 1 d . . . . .
O5 O -0.0148(7) 0.5366(2) 0.14466(17) 0.0342(11) Uani 1 1 d . . . . .
N2 N 0.3588(8) 0.6854(3) 0.13249(19) 0.0264(12) Uani 1 1 d . . . . .
C49 C -0.2703(12) 0.5437(4) -0.0191(3) 0.0391(17) Uani 1 1 d . . . . .
H49 H -0.388732 0.545403 -0.037639 0.047 Uiso 1 1 calc R U . . .
C48 C -0.2133(10) 0.4884(4) 0.0038(2) 0.0340(16) Uani 1 1 d . . . . .
H48 H -0.293080 0.452365 0.001194 0.041 Uiso 1 1 calc R U . . .
C47 C -0.0394(11) 0.4863(4) 0.0305(2) 0.0337(15) Uani 1 1 d . . . . .
H47 H -0.000537 0.448482 0.045914 0.040 Uiso 1 1 calc R U . . .
C46 C 0.0789(10) 0.5386(3) 0.0349(2) 0.0291(14) Uani 1 1 d . . . . .
C45 C 0.2649(11) 0.5337(3) 0.0641(2) 0.0307(15) Uani 1 1 d . . . . .
C44 C 0.3684(10) 0.5919(3) 0.0798(2) 0.0313(15) Uani 1 1 d . . . . .
H44A H 0.372418 0.621119 0.052078 0.038 Uiso 1 1 calc R U . . .
H44B H 0.503544 0.581468 0.089866 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2675(10) 0.6242(3) 0.1225(2) 0.0279(14) Uani 1 1 d . . . . .
H29 H 0.127830 0.630904 0.113123 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2756(9) 0.7368(3) 0.1097(2) 0.0261(14) Uani 1 1 d . . . . .
C31 C 0.3170(9) 0.8004(3) 0.1299(2) 0.0263(13) Uani 1 1 d . . . . .
C32 C 0.3163(10) 0.8512(3) 0.0985(2) 0.0297(14) Uani 1 1 d . . . . .
H32 H 0.297385 0.844734 0.064597 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3429(11) 0.9112(3) 0.1162(3) 0.0367(16) Uani 1 1 d . . . . .
H33 H 0.344029 0.945631 0.094519 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3680(11) 0.9209(4) 0.1661(3) 0.0356(16) Uani 1 1 d . . . . .
H34 H 0.384679 0.962019 0.178544 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2801(10) 0.5859(3) 0.1685(2) 0.0293(14) Uani 1 1 d . . . . .
C39 C 0.4282(10) 0.5931(3) 0.2007(2) 0.0318(15) Uani 1 1 d . . . . .
H39 H 0.435132 0.568328 0.229219 0.038 Uiso 1 1 calc R U . . .
C38 C 0.5776(10) 0.6387(3) 0.1919(2) 0.0284(14) Uani 1 1 d . . . . .
C37 C 0.5422(9) 0.6850(3) 0.1570(2) 0.0253(13) Uani 1 1 d . . . . .
C43 C 0.6898(10) 0.7279(3) 0.1464(2) 0.0291(14) Uani 1 1 d . . . . .
H43 H 0.669364 0.758155 0.121589 0.035 Uiso 1 1 calc R U . . .
C42 C 0.8654(10) 0.7253(3) 0.1725(2) 0.0309(15) Uani 1 1 d . . . . .
H42 H 0.962727 0.755327 0.166257 0.037 Uiso 1 1 calc R U . . .
C41 C 0.9017(10) 0.6800(3) 0.2075(2) 0.0316(15) Uani 1 1 d . . . . .
H41 H 1.023251 0.678443 0.224651 0.038 Uiso 1 1 calc R U . . .
C40 C 0.7584(10) 0.6370(3) 0.2169(2) 0.0287(14) Uani 1 1 d . . . . .
H40 H 0.782553 0.605700 0.240786 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3685(10) 0.8702(3) 0.1975(3) 0.0337(15) Uani 1 1 d . . . . .
H35 H 0.388583 0.876688 0.231366 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3401(10) 0.8106(3) 0.1799(2) 0.0294(14) Uani 1 1 d . . . . .
H36 H 0.336176 0.776357 0.201729 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1311(10) 0.5379(3) 0.1787(2) 0.0319(15) Uani 1 1 d . . . . .
C52 C -0.1616(11) 0.4890(4) 0.1519(3) 0.0400(18) Uani 1 1 d . . . . .
H52A H -0.100170 0.447818 0.153124 0.060 Uiso 1 1 calc R U . . .
H52B H -0.257807 0.490339 0.124943 0.060 Uiso 1 1 calc R U . . .
H52C H -0.225505 0.496974 0.182376 0.060 Uiso 1 1 calc R U . . .
C51 C 0.0196(11) 0.5940(3) 0.0125(2) 0.0326(15) Uani 1 1 d . . . . .
H51 H 0.097538 0.630371 0.015655 0.039 Uiso 1 1 calc R U . . .
C50 C -0.1545(11) 0.5958(3) -0.0147(2) 0.0350(16) Uani 1 1 d . . . . .
H50 H -0.193467 0.633434 -0.030410 0.042 Uiso 1 1 calc R U . . .
O9 O 0.4693(7) 0.4796(2) 0.35816(17) 0.0325(11) Uani 1 1 d . . . . .
O10 O 0.6213(8) 0.5209(3) 0.29470(18) 0.0409(12) Uani 1 1 d . . . . .
O11 O 0.6499(7) 0.2829(2) 0.42243(16) 0.0304(10) Uani 1 1 d . . . . .
O12 O 0.8256(8) 0.5281(2) 0.43100(18) 0.0383(12) Uani 1 1 d . . . . .
N3 N 0.8399(8) 0.3291(3) 0.36731(19) 0.0269(12) Uani 1 1 d . . . . .
C75 C 0.2503(11) 0.4662(4) 0.5243(3) 0.0382(17) Uani 1 1 d . . . . .
H75 H 0.137303 0.464685 0.542884 0.046 Uiso 1 1 calc R U . . .
C74 C 0.3015(11) 0.5215(4) 0.5015(2) 0.0361(16) Uani 1 1 d . . . . .
H74 H 0.223814 0.557812 0.504517 0.043 Uiso 1 1 calc R U . . .
C73 C 0.4669(10) 0.5231(3) 0.4746(2) 0.0314(15) Uani 1 1 d . . . . .
H73 H 0.501576 0.560921 0.459143 0.038 Uiso 1 1 calc R U . . .
C72 C 0.5828(11) 0.4709(3) 0.4695(2) 0.0311(15) Uani 1 1 d . . . . .
C71 C 0.7643(10) 0.4767(3) 0.4411(2) 0.0284(14) Uani 1 1 d . . . . .
C70 C 0.8628(10) 0.4188(3) 0.4240(2) 0.0300(14) Uani 1 1 d . . . . .
H70A H 0.869495 0.387782 0.450492 0.036 Uiso 1 1 calc R U . . .
H70B H 0.996969 0.429112 0.415283 0.036 Uiso 1 1 calc R U . . .
C55 C 0.7527(10) 0.3902(3) 0.3792(2) 0.0293(14) Uani 1 1 d . . . . .
H55 H 0.614000 0.383707 0.387215 0.035 Uiso 1 1 calc R U . . .
C56 C 0.7604(10) 0.2772(3) 0.3883(2) 0.0264(13) Uani 1 1 d . . . . .
C57 C 0.7952(9) 0.2143(3) 0.3672(2) 0.0270(13) Uani 1 1 d . . . . .
C58 C 0.8105(9) 0.2059(3) 0.3169(2) 0.0275(14) Uani 1 1 d . . . . .
H58 H 0.804037 0.240871 0.295765 0.033 Uiso 1 1 calc R U . . .
C59 C 0.8351(10) 0.1464(4) 0.2986(3) 0.0343(15) Uani 1 1 d . . . . .
H59 H 0.845835 0.140572 0.264689 0.041 Uiso 1 1 calc R U . . .
C60 C 0.8440(11) 0.0953(4) 0.3294(3) 0.0378(17) Uani 1 1 d . . . . .
H60 H 0.862874 0.054637 0.316736 0.045 Uiso 1 1 calc R U . . .
C63 C 1.0195(10) 0.3293(3) 0.3432(2) 0.0275(14) Uani 1 1 d . . . . .
C69 C 1.1650(9) 0.2856(3) 0.3523(2) 0.0271(14) Uani 1 1 d . . . . .
H69 H 1.148831 0.253794 0.375787 0.032 Uiso 1 1 calc R U . . .
C68 C 1.3333(10) 0.2887(3) 0.3269(2) 0.0323(15) Uani 1 1 d . . . . .
H68 H 1.430445 0.257865 0.332288 0.039 Uiso 1 1 calc R U . . .
C67 C 1.3637(10) 0.3358(3) 0.2936(2) 0.0329(15) Uani 1 1 d . . . . .
H67 H 1.481068 0.337386 0.276739 0.039 Uiso 1 1 calc R U . . .
C66 C 1.2218(10) 0.3803(3) 0.2853(2) 0.0318(15) Uani 1 1 d . . . . .
H66 H 1.242511 0.412777 0.262638 0.038 Uiso 1 1 calc R U . . .
C64 C 1.0474(10) 0.3782(3) 0.3099(2) 0.0286(14) Uani 1 1 d . . . . .
C65 C 0.9031(10) 0.4260(3) 0.3031(2) 0.0312(15) Uani 1 1 d . . . . .
H65 H 0.907819 0.453657 0.276255 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7615(10) 0.4314(3) 0.3350(2) 0.0292(14) Uani 1 1 d . . . . .
C53 C 0.6105(10) 0.4815(3) 0.3265(2) 0.0319(15) Uani 1 1 d . . . . .
C78 C 0.3225(11) 0.5272(4) 0.3519(3) 0.0379(17) Uani 1 1 d . . . . .
H78A H 0.379823 0.568214 0.358942 0.057 Uiso 1 1 calc R U . . .
H78B H 0.217799 0.519297 0.374173 0.057 Uiso 1 1 calc R U . . .
H78C H 0.270379 0.526456 0.318478 0.057 Uiso 1 1 calc R U . . .
C61 C 0.8255(10) 0.1037(3) 0.3788(3) 0.0359(16) Uani 1 1 d . . . . .
H61 H 0.830077 0.068609 0.399868 0.043 Uiso 1 1 calc R U . . .
C62 C 0.8004(10) 0.1626(3) 0.3974(2) 0.0327(15) Uani 1 1 d . . . . .
H62 H 0.786549 0.167937 0.431256 0.039 Uiso 1 1 calc R U . . .
C77 C 0.5280(11) 0.4151(3) 0.4919(2) 0.0314(15) Uani 1 1 d . . . . .
H77 H 0.603214 0.378457 0.488015 0.038 Uiso 1 1 calc R U . . .
C76 C 0.3642(12) 0.4133(4) 0.5197(2) 0.0367(16) Uani 1 1 d . . . . .
H76 H 0.330084 0.375801 0.535612 0.044 Uiso 1 1 calc R U . . .
O16 O -0.1638(8) 0.3526(2) 0.07171(18) 0.0392(12) Uani 1 1 d . . . . .
O13 O -0.4898(7) 0.3024(2) 0.14230(18) 0.0346(11) Uani 1 1 d . . . . .
O14 O -0.3156(8) 0.3420(3) 0.20556(19) 0.0438(13) Uani 1 1 d . . . . .
O15 O -0.3343(7) 0.1064(2) 0.07457(16) 0.0317(10) Uani 1 1 d . . . . .
N4 N -0.1262(8) 0.1515(3) 0.12970(19) 0.0274(12) Uani 1 1 d . . . . .
C86 C -0.1371(11) -0.0834(4) 0.1666(3) 0.0386(17) Uani 1 1 d . . . . .
H86 H -0.125520 -0.124611 0.179048 0.046 Uiso 1 1 calc R U . . .
C85 C -0.1360(10) -0.0325(3) 0.1983(3) 0.0340(16) Uani 1 1 d . . . . .
H85 H -0.122143 -0.038895 0.232255 0.041 Uiso 1 1 calc R U . . .
C84 C -0.1554(10) 0.0280(3) 0.1797(2) 0.0303(14) Uani 1 1 d . . . . .
H84 H -0.155048 0.062747 0.201019 0.036 Uiso 1 1 calc R U . . .
C83 C -0.1754(10) 0.0373(3) 0.1294(2) 0.0302(14) Uani 1 1 d . . . . .
C82 C -0.2151(9) 0.0999(3) 0.1082(2) 0.0268(13) Uani 1 1 d . . . . .
C81 C -0.2156(10) 0.2127(3) 0.1188(2) 0.0271(13) Uani 1 1 d . . . . .
H81 H -0.356690 0.206301 0.110982 0.032 Uiso 1 1 calc R U . . .
C96 C -0.1221(11) 0.2434(3) 0.0745(2) 0.0309(15) Uani 1 1 d . . . . .
H96A H 0.014628 0.253829 0.082832 0.037 Uiso 1 1 calc R U . . .
H96B H -0.123773 0.213376 0.047198 0.037 Uiso 1 1 calc R U . . .
C97 C -0.2297(10) 0.3019(3) 0.0591(2) 0.0302(15) Uani 1 1 d . . . . .
C98 C -0.4178(10) 0.2975(3) 0.0313(2) 0.0296(14) Uani 1 1 d . . . . .
C99 C -0.4808(12) 0.2426(3) 0.0084(2) 0.0330(15) Uani 1 1 d . . . . .
H99 H -0.403937 0.205911 0.011060 0.040 Uiso 1 1 calc R U . . .
C100 C -0.6527(11) 0.2413(4) -0.0180(2) 0.0355(16) Uani 1 1 d . . . . .
H100 H -0.690626 0.204237 -0.034640 0.043 Uiso 1 1 calc R U . . .
C101 C -0.7737(11) 0.2939(4) -0.0207(3) 0.0366(17) Uani 1 1 d . . . . .
H101 H -0.894796 0.292558 -0.038142 0.044 Uiso 1 1 calc R U . . .
C88 C -0.1763(10) -0.0144(3) 0.0982(2) 0.0304(14) Uani 1 1 d . . . . .
H88 H -0.191434 -0.008583 0.064142 0.036 Uiso 1 1 calc R U . . .
C87 C -0.1551(11) -0.0738(4) 0.1173(3) 0.0382(17) Uani 1 1 d . . . . .
H87 H -0.152858 -0.108599 0.096002 0.046 Uiso 1 1 calc R U . . .
C89 C 0.0592(10) 0.1505(3) 0.1531(2) 0.0269(13) Uani 1 1 d . . . . .
C95 C 0.1995(10) 0.1059(3) 0.1438(2) 0.0301(14) Uani 1 1 d . . . . .
H95 H 0.174060 0.074816 0.119885 0.036 Uiso 1 1 calc R U . . .
C94 C 0.3759(11) 0.1065(4) 0.1692(3) 0.0356(16) Uani 1 1 d . . . . .
H94 H 0.468954 0.074984 0.163279 0.043 Uiso 1 1 calc R U . . .
C93 C 0.4186(11) 0.1527(4) 0.2034(3) 0.0358(16) Uani 1 1 d . . . . .
H93 H 0.539546 0.152642 0.220927 0.043 Uiso 1 1 calc R U . . .
C92 C 0.2825(11) 0.1989(4) 0.2118(2) 0.0352(16) Uani 1 1 d . . . . .
H92 H 0.311335 0.230814 0.234739 0.042 Uiso 1 1 calc R U . . .
C90 C 0.1043(10) 0.1987(3) 0.1867(2) 0.0294(15) Uani 1 1 d . . . . .
C91 C -0.0405(10) 0.2471(3) 0.1940(2) 0.0303(14) Uani 1 1 d . . . . .
H91 H -0.025241 0.274437 0.220922 0.036 Uiso 1 1 calc R U . . .
C80 C -0.1950(10) 0.2538(3) 0.1634(2) 0.0285(14) Uani 1 1 d . . . . .
C103 C -0.5374(11) 0.3498(3) 0.0284(2) 0.0331(15) Uani 1 1 d . . . . .
H103 H -0.498059 0.387167 0.044431 0.040 Uiso 1 1 calc R U . . .
C102 C -0.7117(11) 0.3481(4) 0.0027(3) 0.0370(17) Uani 1 1 d . . . . .
H102 H -0.790488 0.384439 0.000962 0.044 Uiso 1 1 calc R U . . .
C79 C -0.3340(11) 0.3043(3) 0.1731(2) 0.0332(15) Uani 1 1 d . . . . .
C104 C -0.6349(11) 0.3514(4) 0.1483(3) 0.0399(18) Uani 1 1 d . . . . .
H10A H -0.687086 0.348496 0.180720 0.060 Uiso 1 1 calc R U . . .
H10B H -0.740138 0.346053 0.123875 0.060 Uiso 1 1 calc R U . . .
H10C H -0.574441 0.392315 0.144178 0.060 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
O3 C4 1.215(8) . ?
O4 C19 1.226(8) . ?
O1 C1 1.329(9) . ?
O1 C26 1.457(9) . ?
O2 C1 1.208(9) . ?
N1 C4 1.396(9) . ?
N1 C3 1.481(9) . ?
N1 C11 1.423(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(11) . ?
C8 C9 1.386(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.399(9) . ?
C5 C4 1.502(9) . ?
C5 C10 1.380(10) . ?
C3 H3 1.0000 . ?
C3 C18 1.544(9) . ?
C3 C2 1.523(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.513(9) . ?
C19 C20 1.495(9) . ?
C20 C21 1.396(10) . ?
C20 C25 1.390(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(11) . ?
C11 C17 1.387(10) . ?
C11 C12 1.405(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(12) . ?
C14 H14 0.9500 . ?
C14 C12 1.382(10) . ?
C12 C13 1.456(11) . ?
C13 H13 0.9500 . ?
C13 C2 1.338(10) . ?
C2 C1 1.505(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(10) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.400(10) . ?
C9 H9 0.9500 . ?
O8 C45 1.234(9) . ?
O7 C30 1.231(8) . ?
O6 C27 1.211(8) . ?
O5 C27 1.354(8) . ?
O5 C52 1.456(9) . ?
N2 C29 1.477(9) . ?
N2 C30 1.384(9) . ?
N2 C37 1.415(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(11) . ?
C49 C50 1.377(11) . ?
C48 H48 0.9500 . ?
C48 C47 1.387(10) . ?
C47 H47 0.9500 . ?
C47 C46 1.391(10) . ?
C46 C45 1.495(10) . ?
C46 C51 1.393(10) . ?
C45 C44 1.494(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C29 1.554(9) . ?
C29 H29 1.0000 . ?
C29 C28 1.512(9) . ?
C30 C31 1.497(9) . ?
C31 C32 1.392(9) . ?
C31 C36 1.403(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(11) . ?
C28 C39 1.340(10) . ?
C28 C27 1.489(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.449(10) . ?
C38 C37 1.398(9) . ?
C38 C40 1.407(9) . ?
C37 C43 1.411(10) . ?
C43 H43 0.9500 . ?
C43 C42 1.390(9) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(10) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(10) . ?
C40 H40 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(10) . ?
C36 H36 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.395(10) . ?
C50 H50 0.9500 . ?
O9 C53 1.333(8) . ?
O9 C78 1.444(8) . ?
O10 C53 1.223(8) . ?
O11 C56 1.239(8) . ?
O12 C71 1.216(8) . ?
N3 C55 1.483(8) . ?
N3 C56 1.378(9) . ?
N3 C63 1.428(8) . ?
C75 H75 0.9500 . ?
C75 C74 1.392(11) . ?
C75 C76 1.388(11) . ?
C74 H74 0.9500 . ?
C74 C73 1.386(10) . ?
C73 H73 0.9500 . ?
C73 C72 1.387(10) . ?
C72 C71 1.508(10) . ?
C72 C77 1.402(10) . ?
C71 C70 1.499(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C55 1.553(9) . ?
C55 H55 1.0000 . ?
C55 C54 1.511(9) . ?
C56 C57 1.492(9) . ?
C57 C58 1.408(9) . ?
C57 C62 1.385(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(11) . ?
C63 C69 1.391(9) . ?
C63 C64 1.412(9) . ?
C69 H69 0.9500 . ?
C69 C68 1.380(9) . ?
C68 H68 0.9500 . ?
C68 C67 1.384(10) . ?
C67 H67 0.9500 . ?
C67 C66 1.382(10) . ?
C66 H66 0.9500 . ?
C66 C64 1.405(9) . ?
C64 C65 1.438(10) . ?
C65 H65 0.9500 . ?
C65 C54 1.344(10) . ?
C54 C53 1.509(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C62 1.378(10) . ?
C62 H62 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.391(10) . ?
C76 H76 0.9500 . ?
O16 C97 1.224(9) . ?
O13 C79 1.348(9) . ?
O13 C104 1.464(8) . ?
O14 C79 1.210(9) . ?
O15 C82 1.227(8) . ?
N4 C82 1.387(9) . ?
N4 C81 1.477(8) . ?
N4 C89 1.415(8) . ?
C86 H86 0.9500 . ?
C86 C85 1.399(10) . ?
C86 C87 1.379(11) . ?
C85 H85 0.9500 . ?
C85 C84 1.398(10) . ?
C84 H84 0.9500 . ?
C84 C83 1.403(9) . ?
C83 C82 1.486(9) . ?
C83 C88 1.405(9) . ?
C81 H81 1.0000 . ?
C81 C96 1.549(9) . ?
C81 C80 1.516(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.511(10) . ?
C97 C98 1.488(10) . ?
C98 C99 1.399(10) . ?
C98 C103 1.392(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.370(10) . ?
C100 H100 0.9500 . ?
C100 C101 1.404(11) . ?
C101 H101 0.9500 . ?
C101 C102 1.390(11) . ?
C88 H88 0.9500 . ?
C88 C87 1.384(11) . ?
C87 H87 0.9500 . ?
C89 C95 1.391(10) . ?
C89 C90 1.415(9) . ?
C95 H95 0.9500 . ?
C95 C94 1.384(10) . ?
C94 H94 0.9500 . ?
C94 C93 1.393(11) . ?
C93 H93 0.9500 . ?
C93 C92 1.389(11) . ?
C92 H92 0.9500 . ?
C92 C90 1.390(10) . ?
C90 C91 1.460(10) . ?
C91 H91 0.9500 . ?
C91 C80 1.345(10) . ?
C80 C79 1.477(10) . ?
C103 H103 0.9500 . ?
C103 C102 1.376(10) . ?
C102 H102 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?

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 C26 114.2(6) . . ?
C4 N1 C3 115.4(5) . . ?
C4 N1 C11 126.4(6) . . ?
C11 N1 C3 117.0(5) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(7) . . ?
C9 C8 H8 119.8 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.7(7) . . ?
C6 C7 H7 120.2 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C4 121.5(6) . . ?
C10 C5 C6 120.3(7) . . ?
C10 C5 C4 118.0(6) . . ?
O3 C4 N1 120.9(6) . . ?
O3 C4 C5 121.2(6) . . ?
N1 C4 C5 117.8(6) . . ?
N1 C3 H3 108.5 . . ?
N1 C3 C18 110.2(5) . . ?
N1 C3 C2 109.5(5) . . ?
C18 C3 H3 108.5 . . ?
C2 C3 H3 108.5 . . ?
C2 C3 C18 111.5(6) . . ?
C3 C18 H18A 109.4 . . ?
C3 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C3 111.0(6) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
O4 C19 C18 119.3(6) . . ?
O4 C19 C20 120.6(6) . . ?
C20 C19 C18 120.1(6) . . ?
C21 C20 C19 118.2(6) . . ?
C25 C20 C19 122.6(6) . . ?
C25 C20 C21 119.2(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(7) . . ?
C24 C23 H23 120.2 . . ?
C17 C11 N1 122.3(6) . . ?
C17 C11 C12 119.9(6) . . ?
C12 C11 N1 117.8(6) . . ?
C11 C17 H17 119.9 . . ?
C11 C17 C16 120.2(7) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.1(7) . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.3(7) . . ?
C14 C15 H15 120.3 . . ?
C15 C14 H14 119.5 . . ?
C12 C14 C15 121.1(7) . . ?
C12 C14 H14 119.5 . . ?
C11 C12 C13 119.3(6) . . ?
C14 C12 C11 119.3(7) . . ?
C14 C12 C13 121.4(7) . . ?
C12 C13 H13 119.7 . . ?
C2 C13 C12 120.7(6) . . ?
C2 C13 H13 119.7 . . ?
C13 C2 C3 120.3(6) . . ?
C13 C2 C1 118.7(6) . . ?
C1 C2 C3 120.9(6) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(7) . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
O1 C1 C2 111.6(6) . . ?
O2 C1 O1 125.1(7) . . ?
O2 C1 C2 123.3(7) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C10 H10 120.3 . . ?
C5 C10 C9 119.3(6) . . ?
C9 C10 H10 120.3 . . ?
C8 C9 C10 120.2(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C27 O5 C52 115.1(6) . . ?
C30 N2 C29 117.0(5) . . ?
C30 N2 C37 124.9(6) . . ?
C37 N2 C29 116.9(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.7(7) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 C49 119.6(7) . . ?
C47 C48 H48 120.2 . . ?
C48 C47 H47 119.5 . . ?
C48 C47 C46 121.1(7) . . ?
C46 C47 H47 119.5 . . ?
C47 C46 C45 118.8(6) . . ?
C47 C46 C51 119.0(6) . . ?
C51 C46 C45 122.2(6) . . ?
O8 C45 C46 119.9(6) . . ?
O8 C45 C44 120.7(6) . . ?
C44 C45 C46 119.4(6) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C45 C44 C29 111.7(6) . . ?
H44A C44 H44B 107.9 . . ?
C29 C44 H44A 109.3 . . ?
C29 C44 H44B 109.3 . . ?
N2 C29 C44 109.7(5) . . ?
N2 C29 H29 108.8 . . ?
N2 C29 C28 108.3(5) . . ?
C44 C29 H29 108.8 . . ?
C28 C29 C44 112.4(6) . . ?
C28 C29 H29 108.8 . . ?
O7 C30 N2 120.3(6) . . ?
O7 C30 C31 120.5(6) . . ?
N2 C30 C31 119.0(5) . . ?
C32 C31 C30 118.9(6) . . ?
C32 C31 C36 119.4(6) . . ?
C36 C31 C30 121.5(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(7) . . ?
C35 C34 H34 120.2 . . ?
C39 C28 C29 121.0(6) . . ?
C39 C28 C27 118.0(6) . . ?
C27 C28 C29 121.0(6) . . ?
C28 C39 H39 120.1 . . ?
C28 C39 C38 119.8(6) . . ?
C38 C39 H39 120.1 . . ?
C37 C38 C39 119.1(6) . . ?
C37 C38 C40 119.3(6) . . ?
C40 C38 C39 121.6(6) . . ?
C38 C37 N2 117.8(6) . . ?
C38 C37 C43 119.7(6) . . ?
C43 C37 N2 122.5(6) . . ?
C37 C43 H43 120.3 . . ?
C42 C43 C37 119.3(6) . . ?
C42 C43 H43 120.3 . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.4(7) . . ?
C41 C42 H42 119.3 . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 119.1(6) . . ?
C40 C41 H41 120.5 . . ?
C38 C40 H40 119.4 . . ?
C41 C40 C38 121.1(6) . . ?
C41 C40 H40 119.4 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.1(6) . . ?
C35 C36 H36 120.0 . . ?
O6 C27 O5 122.9(7) . . ?
O6 C27 C28 124.5(6) . . ?
O5 C27 C28 112.6(6) . . ?
O5 C52 H52A 109.5 . . ?
O5 C52 H52B 109.5 . . ?
O5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C51 H51 120.1 . . ?
C46 C51 C50 119.9(7) . . ?
C50 C51 H51 120.1 . . ?
C49 C50 C51 120.8(7) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C53 O9 C78 115.2(6) . . ?
C56 N3 C55 116.6(5) . . ?
C56 N3 C63 124.4(6) . . ?
C63 N3 C55 117.8(5) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C76 C75 C74 120.0(7) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 C75 119.4(7) . . ?
C73 C74 H74 120.3 . . ?
C74 C73 H73 119.2 . . ?
C74 C73 C72 121.6(7) . . ?
C72 C73 H73 119.2 . . ?
C73 C72 C71 118.6(6) . . ?
C73 C72 C77 118.6(6) . . ?
C77 C72 C71 122.8(6) . . ?
O12 C71 C72 119.8(6) . . ?
O12 C71 C70 120.7(6) . . ?
C70 C71 C72 119.4(6) . . ?
C71 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
C71 C70 C55 111.3(6) . . ?
H70A C70 H70B 108.0 . . ?
C55 C70 H70A 109.4 . . ?
C55 C70 H70B 109.4 . . ?
N3 C55 C70 109.5(5) . . ?
N3 C55 H55 109.0 . . ?
N3 C55 C54 108.0(5) . . ?
C70 C55 H55 109.0 . . ?
C54 C55 C70 112.3(6) . . ?
C54 C55 H55 109.0 . . ?
O11 C56 N3 120.4(6) . . ?
O11 C56 C57 119.9(6) . . ?
N3 C56 C57 119.5(6) . . ?
C58 C57 C56 121.3(6) . . ?
C62 C57 C56 119.2(6) . . ?
C62 C57 C58 119.4(6) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.5(6) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.4(6) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(7) . . ?
C61 C60 H60 120.1 . . ?
C69 C63 N3 123.2(6) . . ?
C69 C63 C64 120.2(6) . . ?
C64 C63 N3 116.5(6) . . ?
C63 C69 H69 120.3 . . ?
C68 C69 C63 119.4(6) . . ?
C68 C69 H69 120.3 . . ?
C69 C68 H68 119.2 . . ?
C69 C68 C67 121.5(7) . . ?
C67 C68 H68 119.2 . . ?
C68 C67 H67 120.3 . . ?
C66 C67 C68 119.4(6) . . ?
C66 C67 H67 120.3 . . ?
C67 C66 H66 119.6 . . ?
C67 C66 C64 120.8(6) . . ?
C64 C66 H66 119.6 . . ?
C63 C64 C65 120.3(6) . . ?
C66 C64 C63 118.6(6) . . ?
C66 C64 C65 121.0(6) . . ?
C64 C65 H65 120.3 . . ?
C54 C65 C64 119.5(6) . . ?
C54 C65 H65 120.3 . . ?
C65 C54 C55 122.1(6) . . ?
C65 C54 C53 118.3(6) . . ?
C53 C54 C55 119.6(6) . . ?
O9 C53 C54 113.2(6) . . ?
O10 C53 O9 123.9(7) . . ?
O10 C53 C54 122.9(6) . . ?
O9 C78 H78A 109.5 . . ?
O9 C78 H78B 109.5 . . ?
O9 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(7) . . ?
C62 C61 H61 119.9 . . ?
C57 C62 H62 119.7 . . ?
C61 C62 C57 120.6(6) . . ?
C61 C62 H62 119.7 . . ?
C72 C77 H77 119.9 . . ?
C76 C77 C72 120.3(7) . . ?
C76 C77 H77 119.9 . . ?
C75 C76 C77 120.2(7) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C79 O13 C104 116.2(6) . . ?
C82 N4 C81 116.4(5) . . ?
C82 N4 C89 124.2(6) . . ?
C89 N4 C81 118.2(5) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C87 C86 C85 120.0(7) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 C86 119.6(7) . . ?
C84 C85 H85 120.2 . . ?
C85 C84 H84 120.0 . . ?
C85 C84 C83 120.0(6) . . ?
C83 C84 H84 120.0 . . ?
C84 C83 C82 122.0(6) . . ?
C84 C83 C88 119.6(6) . . ?
C88 C83 C82 118.2(6) . . ?
O15 C82 N4 120.6(6) . . ?
O15 C82 C83 120.7(6) . . ?
N4 C82 C83 118.5(6) . . ?
N4 C81 H81 108.5 . . ?
N4 C81 C96 110.8(5) . . ?
N4 C81 C80 108.9(5) . . ?
C96 C81 H81 108.5 . . ?
C80 C81 H81 108.5 . . ?
C80 C81 C96 111.5(5) . . ?
C81 C96 H96A 109.4 . . ?
C81 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
C97 C96 C81 111.0(6) . . ?
C97 C96 H96A 109.4 . . ?
C97 C96 H96B 109.4 . . ?
O16 C97 C96 118.9(6) . . ?
O16 C97 C98 120.8(6) . . ?
C98 C97 C96 120.3(6) . . ?
C99 C98 C97 122.6(6) . . ?
C103 C98 C97 118.9(6) . . ?
C103 C98 C99 118.5(7) . . ?
C98 C99 H99 119.8 . . ?
C100 C99 C98 120.5(7) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 119.5 . . ?
C99 C100 C101 121.0(7) . . ?
C101 C100 H100 119.5 . . ?
C100 C101 H101 120.9 . . ?
C102 C101 C100 118.2(7) . . ?
C102 C101 H101 120.9 . . ?
C83 C88 H88 120.2 . . ?
C87 C88 C83 119.5(6) . . ?
C87 C88 H88 120.2 . . ?
C86 C87 C88 121.2(7) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
C95 C89 N4 123.5(6) . . ?
C95 C89 C90 119.0(6) . . ?
C90 C89 N4 117.6(6) . . ?
C89 C95 H95 119.8 . . ?
C94 C95 C89 120.4(7) . . ?
C94 C95 H95 119.8 . . ?
C95 C94 H94 119.6 . . ?
C95 C94 C93 120.8(7) . . ?
C93 C94 H94 119.6 . . ?
C94 C93 H93 120.3 . . ?
C92 C93 C94 119.4(7) . . ?
C92 C93 H93 120.3 . . ?
C93 C92 H92 119.8 . . ?
C93 C92 C90 120.5(7) . . ?
C90 C92 H92 119.8 . . ?
C89 C90 C91 118.3(6) . . ?
C92 C90 C89 119.9(7) . . ?
C92 C90 C91 121.8(6) . . ?
C90 C91 H91 119.3 . . ?
C80 C91 C90 121.4(6) . . ?
C80 C91 H91 119.3 . . ?
C91 C80 C81 119.8(6) . . ?
C91 C80 C79 118.1(6) . . ?
C79 C80 C81 122.0(6) . . ?
C98 C103 H103 119.5 . . ?
C102 C103 C98 121.0(7) . . ?
C102 C103 H103 119.5 . . ?
C101 C102 H102 119.6 . . ?
C103 C102 C101 120.8(7) . . ?
C103 C102 H102 119.6 . . ?
O13 C79 C80 111.9(6) . . ?
O14 C79 O13 123.3(7) . . ?
O14 C79 C80 124.8(7) . . ?
O13 C104 H10A 109.5 . . ?
O13 C104 H10B 109.5 . . ?
O13 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?

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
O4 C19 C20 C21 -12.3(9) . . . . ?
O4 C19 C20 C25 168.0(6) . . . . ?
N1 C3 C18 C19 175.3(5) . . . . ?
N1 C3 C2 C13 30.3(9) . . . . ?
N1 C3 C2 C1 -153.5(6) . . . . ?
N1 C11 C17 C16 -177.5(6) . . . . ?
N1 C11 C12 C14 177.3(6) . . . . ?
N1 C11 C12 C13 -3.0(9) . . . . ?
C8 C7 C6 C5 -0.1(11) . . . . ?
C7 C8 C9 C10 -0.3(11) . . . . ?
C7 C6 C5 C4 175.8(7) . . . . ?
C7 C6 C5 C10 1.5(11) . . . . ?
C6 C5 C4 O3 -133.5(7) . . . . ?
C6 C5 C4 N1 42.7(9) . . . . ?
C6 C5 C10 C9 -2.2(10) . . . . ?
C5 C10 C9 C8 1.6(11) . . . . ?
C4 N1 C3 C18 -91.2(7) . . . . ?
C4 N1 C3 C2 145.8(6) . . . . ?
C4 N1 C11 C17 21.6(10) . . . . ?
C4 N1 C11 C12 -159.2(6) . . . . ?
C4 C5 C10 C9 -176.8(6) . . . . ?
C3 N1 C4 O3 12.4(9) . . . . ?
C3 N1 C4 C5 -163.9(6) . . . . ?
C3 N1 C11 C17 -145.5(6) . . . . ?
C3 N1 C11 C12 33.8(8) . . . . ?
C3 C18 C19 O4 100.3(7) . . . . ?
C3 C18 C19 C20 -77.7(7) . . . . ?
C3 C2 C1 O1 14.4(9) . . . . ?
C3 C2 C1 O2 -166.2(7) . . . . ?
C18 C3 C2 C13 -91.9(8) . . . . ?
C18 C3 C2 C1 84.3(8) . . . . ?
C18 C19 C20 C21 165.7(6) . . . . ?
C18 C19 C20 C25 -14.0(9) . . . . ?
C19 C20 C21 C22 179.4(6) . . . . ?
C19 C20 C25 C24 -178.3(6) . . . . ?
C20 C21 C22 C23 0.0(10) . . . . ?
C20 C25 C24 C23 -2.1(11) . . . . ?
C21 C20 C25 C24 2.0(10) . . . . ?
C21 C22 C23 C24 -0.1(11) . . . . ?
C22 C23 C24 C25 1.1(11) . . . . ?
C11 N1 C4 O3 -154.8(6) . . . . ?
C11 N1 C4 C5 28.9(9) . . . . ?
C11 N1 C3 C18 77.3(7) . . . . ?
C11 N1 C3 C2 -45.7(7) . . . . ?
C11 C17 C16 C15 -0.9(10) . . . . ?
C11 C12 C13 C2 -12.9(10) . . . . ?
C17 C11 C12 C14 -3.4(10) . . . . ?
C17 C11 C12 C13 176.3(6) . . . . ?
C17 C16 C15 C14 -1.3(10) . . . . ?
C16 C15 C14 C12 1.1(11) . . . . ?
C15 C14 C12 C11 1.3(10) . . . . ?
C15 C14 C12 C13 -178.4(7) . . . . ?
C14 C12 C13 C2 166.7(7) . . . . ?
C12 C11 C17 C16 3.3(10) . . . . ?
C12 C13 C2 C3 -2.4(10) . . . . ?
C12 C13 C2 C1 -178.7(6) . . . . ?
C13 C2 C1 O1 -169.3(6) . . . . ?
C13 C2 C1 O2 10.1(10) . . . . ?
C2 C3 C18 C19 -62.9(7) . . . . ?
C25 C20 C21 C22 -0.9(10) . . . . ?
C26 O1 C1 O2 1.1(10) . . . . ?
C26 O1 C1 C2 -179.6(5) . . . . ?
C10 C5 C4 O3 41.0(10) . . . . ?
C10 C5 C4 N1 -142.8(6) . . . . ?
C9 C8 C7 C6 -0.5(11) . . . . ?
O8 C45 C44 C29 -103.4(8) . . . . ?
O7 C30 C31 C32 -35.4(9) . . . . ?
O7 C30 C31 C36 139.1(7) . . . . ?
N2 C29 C28 C39 -30.9(9) . . . . ?
N2 C29 C28 C27 150.6(6) . . . . ?
N2 C30 C31 C32 150.2(6) . . . . ?
N2 C30 C31 C36 -35.3(9) . . . . ?
N2 C37 C43 C42 178.9(6) . . . . ?
C49 C48 C47 C46 0.3(10) . . . . ?
C48 C49 C50 C51 -0.1(11) . . . . ?
C48 C47 C46 C45 -180.0(6) . . . . ?
C48 C47 C46 C51 0.5(10) . . . . ?
C47 C46 C45 O8 14.3(10) . . . . ?
C47 C46 C45 C44 -164.6(6) . . . . ?
C47 C46 C51 C50 -1.2(10) . . . . ?
C46 C45 C44 C29 75.4(8) . . . . ?
C46 C51 C50 C49 1.0(11) . . . . ?
C45 C46 C51 C50 179.3(6) . . . . ?
C45 C44 C29 N2 -172.6(5) . . . . ?
C45 C44 C29 C28 66.9(7) . . . . ?
C44 C29 C28 C39 90.5(8) . . . . ?
C44 C29 C28 C27 -88.0(8) . . . . ?
C29 N2 C30 O7 -14.3(9) . . . . ?
C29 N2 C30 C31 160.1(5) . . . . ?
C29 N2 C37 C38 -34.7(8) . . . . ?
C29 N2 C37 C43 143.3(6) . . . . ?
C29 C28 C39 C38 0.8(10) . . . . ?
C29 C28 C27 O6 176.9(7) . . . . ?
C29 C28 C27 O5 -3.9(9) . . . . ?
C30 N2 C29 C44 93.1(7) . . . . ?
C30 N2 C29 C28 -143.8(6) . . . . ?
C30 N2 C37 C38 157.7(6) . . . . ?
C30 N2 C37 C43 -24.3(9) . . . . ?
C30 C31 C32 C33 176.3(6) . . . . ?
C30 C31 C36 C35 -176.8(6) . . . . ?
C31 C32 C33 C34 -0.9(11) . . . . ?
C32 C31 C36 C35 -2.2(10) . . . . ?
C32 C33 C34 C35 0.8(11) . . . . ?
C33 C34 C35 C36 -1.5(11) . . . . ?
C34 C35 C36 C31 2.2(11) . . . . ?
C28 C39 C38 C37 16.0(10) . . . . ?
C28 C39 C38 C40 -162.8(7) . . . . ?
C39 C28 C27 O6 -1.6(11) . . . . ?
C39 C28 C27 O5 177.6(6) . . . . ?
C39 C38 C37 N2 1.2(9) . . . . ?
C39 C38 C37 C43 -176.9(6) . . . . ?
C39 C38 C40 C41 178.5(6) . . . . ?
C38 C37 C43 C42 -3.1(9) . . . . ?
C37 N2 C29 C44 -75.5(7) . . . . ?
C37 N2 C29 C28 47.6(7) . . . . ?
C37 N2 C30 O7 153.3(6) . . . . ?
C37 N2 C30 C31 -32.3(9) . . . . ?
C37 C38 C40 C41 -0.3(10) . . . . ?
C37 C43 C42 C41 2.7(10) . . . . ?
C43 C42 C41 C40 -1.0(10) . . . . ?
C42 C41 C40 C38 -0.2(10) . . . . ?
C40 C38 C37 N2 -180.0(6) . . . . ?
C40 C38 C37 C43 2.0(9) . . . . ?
C36 C31 C32 C33 1.6(10) . . . . ?
C27 C28 C39 C38 179.3(6) . . . . ?
C52 O5 C27 O6 -2.9(10) . . . . ?
C52 O5 C27 C28 177.9(6) . . . . ?
C51 C46 C45 O8 -166.2(7) . . . . ?
C51 C46 C45 C44 14.9(10) . . . . ?
C50 C49 C48 C47 -0.5(10) . . . . ?
O11 C56 C57 C58 140.7(7) . . . . ?
O11 C56 C57 C62 -35.3(9) . . . . ?
O12 C71 C70 C55 -101.1(7) . . . . ?
N3 C55 C54 C65 -30.3(9) . . . . ?
N3 C55 C54 C53 151.2(6) . . . . ?
N3 C56 C57 C58 -34.3(9) . . . . ?
N3 C56 C57 C62 149.8(6) . . . . ?
N3 C63 C69 C68 179.1(6) . . . . ?
N3 C63 C64 C66 -180.0(6) . . . . ?
N3 C63 C64 C65 2.7(9) . . . . ?
C75 C74 C73 C72 0.1(11) . . . . ?
C74 C75 C76 C77 -0.9(11) . . . . ?
C74 C73 C72 C71 -177.9(6) . . . . ?
C74 C73 C72 C77 1.0(10) . . . . ?
C73 C72 C71 O12 13.7(9) . . . . ?
C73 C72 C71 C70 -163.8(6) . . . . ?
C73 C72 C77 C76 -2.0(10) . . . . ?
C72 C71 C70 C55 76.5(7) . . . . ?
C72 C77 C76 C75 2.0(11) . . . . ?
C71 C72 C77 C76 176.8(6) . . . . ?
C71 C70 C55 N3 -172.9(5) . . . . ?
C71 C70 C55 C54 67.2(7) . . . . ?
C70 C55 C54 C65 90.5(8) . . . . ?
C70 C55 C54 C53 -87.9(7) . . . . ?
C55 N3 C56 O11 -13.8(9) . . . . ?
C55 N3 C56 C57 161.1(6) . . . . ?
C55 N3 C63 C69 143.6(6) . . . . ?
C55 N3 C63 C64 -34.4(8) . . . . ?
C55 C54 C53 O9 -6.3(9) . . . . ?
C55 C54 C53 O10 171.5(7) . . . . ?
C56 N3 C55 C70 91.7(7) . . . . ?
C56 N3 C55 C54 -145.8(6) . . . . ?
C56 N3 C63 C69 -23.5(9) . . . . ?
C56 N3 C63 C64 158.5(6) . . . . ?
C56 C57 C58 C59 -177.4(6) . . . . ?
C56 C57 C62 C61 177.7(6) . . . . ?
C57 C58 C59 C60 0.2(10) . . . . ?
C58 C57 C62 C61 1.7(10) . . . . ?
C58 C59 C60 C61 1.0(11) . . . . ?
C59 C60 C61 C62 -0.8(11) . . . . ?
C60 C61 C62 C57 -0.6(11) . . . . ?
C63 N3 C55 C70 -76.4(7) . . . . ?
C63 N3 C55 C54 46.1(7) . . . . ?
C63 N3 C56 O11 153.4(6) . . . . ?
C63 N3 C56 C57 -31.6(9) . . . . ?
C63 C69 C68 C67 2.3(10) . . . . ?
C63 C64 C65 C54 13.4(10) . . . . ?
C69 C63 C64 C66 2.0(9) . . . . ?
C69 C63 C64 C65 -175.4(6) . . . . ?
C69 C68 C67 C66 -0.7(10) . . . . ?
C68 C67 C66 C64 -0.3(10) . . . . ?
C67 C66 C64 C63 -0.3(10) . . . . ?
C67 C66 C64 C65 177.0(6) . . . . ?
C66 C64 C65 C54 -164.0(6) . . . . ?
C64 C63 C69 C68 -2.9(9) . . . . ?
C64 C65 C54 C55 2.4(10) . . . . ?
C64 C65 C54 C53 -179.1(6) . . . . ?
C65 C54 C53 O9 175.2(6) . . . . ?
C65 C54 C53 O10 -7.0(10) . . . . ?
C78 O9 C53 O10 1.4(10) . . . . ?
C78 O9 C53 C54 179.2(6) . . . . ?
C62 C57 C58 C59 -1.5(10) . . . . ?
C77 C72 C71 O12 -165.1(6) . . . . ?
C77 C72 C71 C70 17.4(9) . . . . ?
C76 C75 C74 C73 -0.1(11) . . . . ?
O16 C97 C98 C99 167.6(7) . . . . ?
O16 C97 C98 C103 -13.3(9) . . . . ?
N4 C81 C96 C97 172.6(5) . . . . ?
N4 C81 C80 C91 31.3(8) . . . . ?
N4 C81 C80 C79 -152.5(6) . . . . ?
N4 C89 C95 C94 -177.9(6) . . . . ?
N4 C89 C90 C92 178.2(6) . . . . ?
N4 C89 C90 C91 -1.6(9) . . . . ?
C86 C85 C84 C83 -0.1(11) . . . . ?
C85 C86 C87 C88 -1.4(12) . . . . ?
C85 C84 C83 C82 174.1(6) . . . . ?
C85 C84 C83 C88 0.2(10) . . . . ?
C84 C83 C82 O15 -137.0(7) . . . . ?
C84 C83 C82 N4 37.8(10) . . . . ?
C84 C83 C88 C87 -0.8(10) . . . . ?
C83 C88 C87 C86 1.4(11) . . . . ?
C82 N4 C81 C96 -92.1(7) . . . . ?
C82 N4 C81 C80 144.9(6) . . . . ?
C82 N4 C89 C95 22.7(10) . . . . ?
C82 N4 C89 C90 -159.3(6) . . . . ?
C82 C83 C88 C87 -174.9(6) . . . . ?
C81 N4 C82 O15 14.6(9) . . . . ?
C81 N4 C82 C83 -160.2(6) . . . . ?
C81 N4 C89 C95 -144.8(6) . . . . ?
C81 N4 C89 C90 33.3(8) . . . . ?
C81 C96 C97 O16 99.8(7) . . . . ?
C81 C96 C97 C98 -77.1(7) . . . . ?
C81 C80 C79 O13 9.2(9) . . . . ?
C81 C80 C79 O14 -173.1(7) . . . . ?
C96 C81 C80 C91 -91.2(7) . . . . ?
C96 C81 C80 C79 85.0(8) . . . . ?
C96 C97 C98 C99 -15.7(9) . . . . ?
C96 C97 C98 C103 163.5(6) . . . . ?
C97 C98 C99 C100 -178.2(6) . . . . ?
C97 C98 C103 C102 179.3(6) . . . . ?
C98 C99 C100 C101 -3.0(11) . . . . ?
C98 C103 C102 C101 0.6(11) . . . . ?
C99 C98 C103 C102 -1.5(10) . . . . ?
C99 C100 C101 C102 2.1(11) . . . . ?
C100 C101 C102 C103 -0.8(10) . . . . ?
C88 C83 C82 O15 37.0(9) . . . . ?
C88 C83 C82 N4 -148.2(6) . . . . ?
C87 C86 C85 C84 0.7(11) . . . . ?
C89 N4 C82 O15 -153.0(6) . . . . ?
C89 N4 C82 C83 32.1(9) . . . . ?
C89 N4 C81 C96 76.3(7) . . . . ?
C89 N4 C81 C80 -46.6(7) . . . . ?
C89 C95 C94 C93 -2.0(10) . . . . ?
C89 C90 C91 C80 -13.4(10) . . . . ?
C95 C89 C90 C92 -3.7(9) . . . . ?
C95 C89 C90 C91 176.6(6) . . . . ?
C95 C94 C93 C92 -0.5(10) . . . . ?
C94 C93 C92 C90 0.8(10) . . . . ?
C93 C92 C90 C89 1.3(10) . . . . ?
C93 C92 C90 C91 -179.0(6) . . . . ?
C92 C90 C91 C80 166.8(7) . . . . ?
C90 C89 C95 C94 4.0(9) . . . . ?
C90 C91 C80 C81 -3.2(10) . . . . ?
C90 C91 C80 C79 -179.5(6) . . . . ?
C91 C80 C79 O13 -174.6(6) . . . . ?
C91 C80 C79 O14 3.1(11) . . . . ?
C80 C81 C96 C97 -65.9(7) . . . . ?
C103 C98 C99 C100 2.7(10) . . . . ?
C104 O13 C79 O14 3.5(10) . . . . ?
C104 O13 C79 C80 -178.8(6) . . . . ?

_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_cxy3621_0m
_database_code_depnum_ccdc_archive 'CCDC 2345758'
loop_
_audit_author_name
_audit_author_address
'Pengfei Li' 'Southern University of Science and Technology'
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 Cl N2 O3'
_chemical_formula_sum            'C24 H21 Cl N2 O3'
_chemical_formula_weight         420.88
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6896(5)
_cell_length_b                   10.1998(5)
_cell_length_c                   10.8323(6)
_cell_angle_alpha                89.990(2)
_cell_angle_beta                 71.675(2)
_cell_angle_gamma                84.875(2)
_cell_volume                     1011.78(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.06
_cell_measurement_theta_min      4.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1001 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.7869.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.136
_diffrn_reflns_theta_min         4.301
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3919
_reflns_number_total             3990
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.042
_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)+(0.0326P)²+0.4542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2
 0.88 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2A), C3(H3), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 1.32074(3) 0.83473(3) 0.02534(3) 0.02775(9) Uani 1 1 d . . . . .
O1 O 0.87914(9) 0.45165(7) 0.43300(8) 0.01951(17) Uani 1 1 d . . . . .
O2 O 0.44807(9) 0.92250(8) 0.33498(8) 0.02085(18) Uani 1 1 d . . . . .
O3 O 0.27774(9) 1.05926(8) 0.47591(8) 0.02192(18) Uani 1 1 d . . . . .
N1 N 0.74277(10) 0.64641(9) 0.50806(9) 0.01621(19) Uani 1 1 d . . . . .
H1 H 0.740696 0.732615 0.502743 0.019 Uiso 1 1 calc R U . . .
N2 N 0.09559(10) 0.82698(9) 0.67238(9) 0.01689(19) Uani 1 1 d D . . . .
H2 H 0.1086(15) 0.7617(13) 0.6167(13) 0.020 Uiso 1 1 d D U . . .
C1 C 1.18218(12) 0.76401(12) 0.14267(11) 0.0206(2) Uani 1 1 d . . . . .
C2 C 1.11439(12) 0.82936(11) 0.26117(12) 0.0207(2) Uani 1 1 d . . . . .
H2A H 1.140606 0.913529 0.277935 0.025 Uiso 1 1 calc R U . . .
C3 C 1.00710(12) 0.76968(11) 0.35542(11) 0.0187(2) Uani 1 1 d . . . . .
H3 H 0.959283 0.813351 0.437166 0.022 Uiso 1 1 calc R U . . .
C4 C 0.96965(12) 0.64570(11) 0.32999(11) 0.0166(2) Uani 1 1 d . . . . .
C5 C 0.86172(12) 0.57178(11) 0.42872(11) 0.0160(2) Uani 1 1 d . . . . .
C6 C 0.62221(12) 0.59282(10) 0.59869(10) 0.0157(2) Uani 1 1 d . . . . .
C7 C 0.47917(12) 0.64692(10) 0.61053(10) 0.0156(2) Uani 1 1 d . . . . .
C8 C 0.45685(12) 0.75327(11) 0.52518(11) 0.0156(2) Uani 1 1 d . . . . .
H8 H 0.526573 0.751395 0.440746 0.019 Uiso 1 1 calc R U . . .
C9 C 0.35018(12) 0.85289(10) 0.55154(11) 0.0155(2) Uani 1 1 d . . . . .
C10 C 0.22975(12) 0.87730(11) 0.67935(11) 0.0165(2) Uani 1 1 d . . . . .
H10A H 0.259932 0.833174 0.749421 0.020 Uiso 1 1 calc R U . . .
H10B H 0.211626 0.972985 0.700540 0.020 Uiso 1 1 calc R U . . .
C11 C -0.01904(12) 0.81214(10) 0.78645(11) 0.0165(2) Uani 1 1 d . . . . .
C12 C -0.14014(12) 0.75041(11) 0.77847(12) 0.0201(2) Uani 1 1 d . . . . .
H12 H -0.141866 0.719081 0.696430 0.024 Uiso 1 1 calc R U . . .
C13 C -0.25686(13) 0.73479(11) 0.88882(13) 0.0227(2) Uani 1 1 d . . . . .
H13 H -0.337846 0.692842 0.881747 0.027 Uiso 1 1 calc R U . . .
C14 C -0.25679(13) 0.77980(11) 1.00978(12) 0.0232(3) Uani 1 1 d . . . . .
H14 H -0.337310 0.769446 1.085312 0.028 Uiso 1 1 calc R U . . .
C15 C 1.03865(13) 0.58305(11) 0.20910(11) 0.0197(2) Uani 1 1 d . . . . .
H15 H 1.012629 0.499089 0.191459 0.024 Uiso 1 1 calc R U . . .
C16 C 1.14475(13) 0.64205(12) 0.11451(11) 0.0220(2) Uani 1 1 d . . . . .
H16 H 1.191055 0.599753 0.031822 0.026 Uiso 1 1 calc R U . . .
C17 C 0.64540(12) 0.48907(11) 0.67571(11) 0.0188(2) Uani 1 1 d . . . . .
H17 H 0.742122 0.454379 0.668111 0.023 Uiso 1 1 calc R U . . .
C18 C 0.52756(13) 0.43635(11) 0.76344(11) 0.0210(2) Uani 1 1 d . . . . .
H18 H 0.543739 0.365561 0.815761 0.025 Uiso 1 1 calc R U . . .
C19 C 0.38598(13) 0.48678(11) 0.77500(11) 0.0200(2) Uani 1 1 d . . . . .
H19 H 0.305387 0.449494 0.834056 0.024 Uiso 1 1 calc R U . . .
C20 C 0.36228(12) 0.59147(11) 0.70039(11) 0.0176(2) Uani 1 1 d . . . . .
H20 H 0.265082 0.626421 0.710216 0.021 Uiso 1 1 calc R U . . .
C21 C -0.13752(14) 0.84001(12) 1.01860(12) 0.0238(3) Uani 1 1 d . . . . .
H21 H -0.136162 0.870109 1.101162 0.029 Uiso 1 1 calc R U . . .
C22 C -0.01945(13) 0.85717(11) 0.90832(11) 0.0204(2) Uani 1 1 d . . . . .
H22 H 0.060941 0.899604 0.916081 0.024 Uiso 1 1 calc R U . . .
C23 C 0.35268(12) 0.95499(10) 0.45272(11) 0.0160(2) Uani 1 1 d . . . . .
C24 C 0.45701(13) 1.02187(11) 0.23805(11) 0.0217(2) Uani 1 1 d . . . . .
H24A H 0.361834 1.039191 0.224382 0.033 Uiso 1 1 calc R U . . .
H24B H 0.530546 0.990514 0.156045 0.033 Uiso 1 1 calc R U . . .
H24C H 0.484713 1.103167 0.268094 0.033 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
Cl1 C1 1.7430(12) . ?
O1 C5 1.2247(14) . ?
O2 C23 1.3397(14) . ?
O2 C24 1.4475(13) . ?
O3 C23 1.2120(14) . ?
N1 H1 0.8800 . ?
N1 C5 1.3664(14) . ?
N1 C6 1.4212(14) . ?
N2 H2 0.872(12) . ?
N2 C10 1.4629(14) . ?
N2 C11 1.3966(14) . ?
C1 C2 1.3839(17) . ?
C1 C16 1.3865(17) . ?
C2 H2A 0.9500 . ?
C2 C3 1.3925(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3970(16) . ?
C4 C5 1.4978(15) . ?
C4 C15 1.3941(16) . ?
C6 C7 1.4119(15) . ?
C6 C17 1.3935(16) . ?
C7 C8 1.4703(15) . ?
C7 C20 1.4040(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3450(16) . ?
C9 C10 1.5076(15) . ?
C9 C23 1.4895(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.4059(16) . ?
C11 C22 1.3965(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3840(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.3887(18) . ?
C14 H14 0.9500 . ?
C14 C21 1.3850(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3845(17) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.3868(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3887(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.3851(16) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.3939(16) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C23 O2 C24 115.16(9) . . ?
C5 N1 H1 118.1 . . ?
C5 N1 C6 123.77(9) . . ?
C6 N1 H1 118.1 . . ?
C10 N2 H2 115.0(9) . . ?
C11 N2 H2 112.2(10) . . ?
C11 N2 C10 119.88(9) . . ?
C2 C1 Cl1 119.58(9) . . ?
C2 C1 C16 121.93(11) . . ?
C16 C1 Cl1 118.48(9) . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.89(11) . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.13(11) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 123.32(10) . . ?
C15 C4 C3 119.64(10) . . ?
C15 C4 C5 117.00(10) . . ?
O1 C5 N1 123.40(10) . . ?
O1 C5 C4 120.87(10) . . ?
N1 C5 C4 115.68(9) . . ?
C7 C6 N1 119.19(9) . . ?
C17 C6 N1 120.23(10) . . ?
C17 C6 C7 120.58(10) . . ?
C6 C7 C8 119.71(10) . . ?
C20 C7 C6 117.88(10) . . ?
C20 C7 C8 122.33(10) . . ?
C7 C8 H8 115.9 . . ?
C9 C8 C7 128.20(10) . . ?
C9 C8 H8 115.9 . . ?
C8 C9 C10 125.28(10) . . ?
C8 C9 C23 119.40(10) . . ?
C23 C9 C10 115.18(9) . . ?
N2 C10 C9 110.46(9) . . ?
N2 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 118.74(10) . . ?
C22 C11 N2 122.86(10) . . ?
C22 C11 C12 118.40(10) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.72(11) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.67(11) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.5 . . ?
C21 C14 C13 118.97(11) . . ?
C21 C14 H14 120.5 . . ?
C4 C15 H15 119.7 . . ?
C16 C15 C4 120.62(11) . . ?
C16 C15 H15 119.7 . . ?
C1 C16 H16 120.6 . . ?
C15 C16 C1 118.78(11) . . ?
C15 C16 H16 120.6 . . ?
C6 C17 H17 119.9 . . ?
C18 C17 C6 120.13(10) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.16(10) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.98(10) . . ?
C20 C19 H19 120.0 . . ?
C7 C20 H20 119.4 . . ?
C19 C20 C7 121.26(10) . . ?
C19 C20 H20 119.4 . . ?
C14 C21 H21 119.5 . . ?
C14 C21 C22 121.08(11) . . ?
C22 C21 H21 119.5 . . ?
C11 C22 H22 119.9 . . ?
C21 C22 C11 120.16(11) . . ?
C21 C22 H22 119.9 . . ?
O2 C23 C9 113.85(9) . . ?
O3 C23 O2 122.43(10) . . ?
O3 C23 C9 123.71(10) . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
Cl1 C1 C2 C3 -177.99(8) . . . . ?
Cl1 C1 C16 C15 177.57(9) . . . . ?
N1 C6 C7 C8 2.79(15) . . . . ?
N1 C6 C7 C20 179.68(9) . . . . ?
N1 C6 C17 C18 -179.56(10) . . . . ?
N2 C11 C12 C13 -179.34(10) . . . . ?
N2 C11 C22 C21 179.67(10) . . . . ?
C1 C2 C3 C4 0.21(17) . . . . ?
C2 C1 C16 C15 -1.46(18) . . . . ?
C2 C3 C4 C5 176.42(10) . . . . ?
C2 C3 C4 C15 -0.99(16) . . . . ?
C3 C4 C5 O1 -144.10(11) . . . . ?
C3 C4 C5 N1 38.28(15) . . . . ?
C3 C4 C15 C16 0.56(17) . . . . ?
C4 C15 C16 C1 0.64(17) . . . . ?
C5 N1 C6 C7 -137.53(11) . . . . ?
C5 N1 C6 C17 43.14(15) . . . . ?
C5 C4 C15 C16 -177.01(10) . . . . ?
C6 N1 C5 O1 -3.93(17) . . . . ?
C6 N1 C5 C4 173.63(9) . . . . ?
C6 C7 C8 C9 -148.48(11) . . . . ?
C6 C7 C20 C19 -0.18(16) . . . . ?
C6 C17 C18 C19 -0.06(18) . . . . ?
C7 C6 C17 C18 1.12(17) . . . . ?
C7 C8 C9 C10 1.24(18) . . . . ?
C7 C8 C9 C23 176.65(10) . . . . ?
C8 C7 C20 C19 176.62(10) . . . . ?
C8 C9 C10 N2 -99.20(12) . . . . ?
C8 C9 C23 O2 12.46(14) . . . . ?
C8 C9 C23 O3 -166.33(11) . . . . ?
C10 N2 C11 C12 -173.18(10) . . . . ?
C10 N2 C11 C22 7.48(16) . . . . ?
C10 C9 C23 O2 -171.68(9) . . . . ?
C10 C9 C23 O3 9.53(15) . . . . ?
C11 N2 C10 C9 165.62(9) . . . . ?
C11 C12 C13 C14 0.01(17) . . . . ?
C12 C11 C22 C21 0.33(16) . . . . ?
C12 C13 C14 C21 -0.39(17) . . . . ?
C13 C14 C21 C22 0.75(18) . . . . ?
C14 C21 C22 C11 -0.73(18) . . . . ?
C15 C4 C5 O1 33.37(15) . . . . ?
C15 C4 C5 N1 -144.25(10) . . . . ?
C16 C1 C2 C3 1.03(17) . . . . ?
C17 C6 C7 C8 -177.88(10) . . . . ?
C17 C6 C7 C20 -0.99(16) . . . . ?
C17 C18 C19 C20 -1.11(18) . . . . ?
C18 C19 C20 C7 1.23(17) . . . . ?
C20 C7 C8 C9 34.77(17) . . . . ?
C22 C11 C12 C13 0.02(16) . . . . ?
C23 C9 C10 N2 85.22(11) . . . . ?
C24 O2 C23 O3 1.03(15) . . . . ?
C24 O2 C23 C9 -177.78(9) . . . . ?

_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_cxy5150_0m
_database_code_depnum_ccdc_archive 'CCDC 2345452'
loop_
_audit_author_name
_audit_author_address
'Pengfei Li' 'Southern University of Science and Technology'
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 N2 O3'
_chemical_formula_sum            'C34 H30 N2 O3'
_chemical_formula_weight         514.60
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   11.8470(7)
_cell_length_b                   18.1061(10)
_cell_length_c                   13.0266(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.964(2)
_cell_angle_gamma                90
_cell_volume                     2779.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      56.97
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1161 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.9271.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33411
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.974
_diffrn_reflns_theta_min         3.650
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5213
_reflns_number_total             5641
_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 V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.040
_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)+(0.0435P)²+0.9265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C25(H25A,H25B,H25C)
;
_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 0.75875(6) 0.46940(4) 0.06215(6) 0.02164(18) Uani 1 1 d . . . . .
O2 O 0.74916(7) 0.23091(4) 0.25065(6) 0.02370(18) Uani 1 1 d . . . . .
O3 O 0.70268(7) 0.15183(4) 0.37263(6) 0.02101(17) Uani 1 1 d . . . . .
N1 N 0.71170(7) 0.36760(5) 0.15130(6) 0.01706(18) Uani 1 1 d . . . . .
H1 H 0.737902 0.325795 0.178772 0.020 Uiso 1 1 calc R U . . .
N2 N 0.56929(8) 0.33025(5) 0.51645(7) 0.0196(2) Uani 1 1 d . . . . .
C1 C 1.10253(10) 0.31069(8) 0.05219(10) 0.0334(3) Uani 1 1 d . . . . .
H1A H 1.174502 0.290095 0.042818 0.040 Uiso 1 1 calc R U . . .
C2 C 1.01194(11) 0.26454(7) 0.06713(10) 0.0318(3) Uani 1 1 d . . . . .
H2 H 1.022271 0.212507 0.068173 0.038 Uiso 1 1 calc R U . . .
C3 C 0.90633(10) 0.29421(6) 0.08055(9) 0.0241(2) Uani 1 1 d . . . . .
H3 H 0.844163 0.262595 0.089672 0.029 Uiso 1 1 calc R U . . .
C4 C 0.89212(9) 0.37055(6) 0.08054(8) 0.0190(2) Uani 1 1 d . . . . .
C5 C 0.78173(9) 0.40724(6) 0.09574(8) 0.0173(2) Uani 1 1 d . . . . .
C6 C 0.59967(9) 0.38846(5) 0.16836(8) 0.0165(2) Uani 1 1 d . . . . .
C7 C 0.56378(9) 0.37777(5) 0.26653(8) 0.0163(2) Uani 1 1 d . . . . .
C8 C 0.64747(9) 0.35691(5) 0.35863(8) 0.0169(2) Uani 1 1 d . . . . .
H8 H 0.725466 0.372623 0.345068 0.020 Uiso 1 1 calc R U . . .
C9 C 0.61779(9) 0.39270(6) 0.46181(8) 0.0178(2) Uani 1 1 d . . . . .
H9 H 0.558925 0.431879 0.446644 0.021 Uiso 1 1 calc R U . . .
C10 C 0.49697(9) 0.33813(6) 0.59501(8) 0.0183(2) Uani 1 1 d . . . . .
C11 C 0.42510(10) 0.28041(6) 0.61760(9) 0.0226(2) Uani 1 1 d . . . . .
H11 H 0.424958 0.235514 0.579853 0.027 Uiso 1 1 calc R U . . .
C12 C 0.35432(10) 0.28856(6) 0.69467(9) 0.0249(2) Uani 1 1 d . . . . .
H12 H 0.306804 0.248559 0.709690 0.030 Uiso 1 1 calc R U . . .
C13 C 0.35061(10) 0.35382(6) 0.75106(9) 0.0256(2) Uani 1 1 d . . . . .
C14 C 0.27304(13) 0.36066(8) 0.83530(11) 0.0403(3) Uani 1 1 d . . . . .
H14A H 0.305212 0.333231 0.896300 0.060 Uiso 1 1 calc R U . . .
H14B H 0.198311 0.340355 0.811069 0.060 Uiso 1 1 calc R U . . .
H14C H 0.265168 0.412829 0.853273 0.060 Uiso 1 1 calc R U . . .
C15 C 0.49407(9) 0.40392(6) 0.65042(8) 0.0212(2) Uani 1 1 d . . . . .
H15 H 0.541756 0.443896 0.635678 0.025 Uiso 1 1 calc R U . . .
C16 C 0.42156(10) 0.41110(6) 0.72716(9) 0.0251(2) Uani 1 1 d . . . . .
H16 H 0.420454 0.456253 0.764185 0.030 Uiso 1 1 calc R U . . .
C17 C 0.44930(9) 0.38971(6) 0.27850(8) 0.0185(2) Uani 1 1 d . . . . .
H17 H 0.422496 0.380176 0.343456 0.022 Uiso 1 1 calc R U . . .
C18 C 0.37393(9) 0.41522(6) 0.19753(8) 0.0206(2) Uani 1 1 d . . . . .
H18 H 0.296419 0.422878 0.207205 0.025 Uiso 1 1 calc R U . . .
C19 C 0.41245(9) 0.42954(6) 0.10196(8) 0.0205(2) Uani 1 1 d . . . . .
H19 H 0.362002 0.449051 0.047181 0.025 Uiso 1 1 calc R U . . .
C20 C 0.52463(9) 0.41522(5) 0.08703(8) 0.0185(2) Uani 1 1 d . . . . .
H20 H 0.550461 0.423622 0.021382 0.022 Uiso 1 1 calc R U . . .
C21 C 1.08821(10) 0.38650(7) 0.05094(9) 0.0302(3) Uani 1 1 d . . . . .
H21 H 1.149951 0.417986 0.039880 0.036 Uiso 1 1 calc R U . . .
C22 C 0.98342(10) 0.41638(6) 0.06587(8) 0.0242(2) Uani 1 1 d . . . . .
H22 H 0.973860 0.468472 0.066102 0.029 Uiso 1 1 calc R U . . .
C23 C 0.64918(9) 0.27512(6) 0.38607(8) 0.0183(2) Uani 1 1 d . . . . .
C24 C 0.70324(9) 0.21920(6) 0.32928(8) 0.0182(2) Uani 1 1 d . . . . .
C25 C 0.76589(10) 0.09595(6) 0.32368(9) 0.0241(2) Uani 1 1 d . . . . .
H25A H 0.729189 0.086243 0.254065 0.036 Uiso 1 1 calc R U . . .
H25B H 0.767720 0.050393 0.364453 0.036 Uiso 1 1 calc R U . . .
H25C H 0.843589 0.113324 0.319355 0.036 Uiso 1 1 calc R U . . .
C26 C 0.59904(9) 0.26534(6) 0.47340(8) 0.0192(2) Uani 1 1 d . . . . .
H26 H 0.585824 0.218220 0.501922 0.023 Uiso 1 1 calc R U . . .
C27 C 0.72122(9) 0.42525(6) 0.52183(8) 0.0208(2) Uani 1 1 d . . . . .
H27 H 0.777593 0.393171 0.554182 0.025 Uiso 1 1 calc R U . . .
C28 C 0.73562(9) 0.49804(6) 0.53068(8) 0.0220(2) Uani 1 1 d . . . . .
H28 H 0.674083 0.527483 0.501503 0.026 Uiso 1 1 calc R U . . .
C29 C 0.83425(9) 0.53878(6) 0.57967(8) 0.0235(2) Uani 1 1 d . . . . .
C30 C 0.93643(11) 0.50466(8) 0.61585(10) 0.0335(3) Uani 1 1 d . . . . .
H30 H 0.943656 0.452551 0.611091 0.040 Uiso 1 1 calc R U . . .
C31 C 1.02774(11) 0.54674(9) 0.65887(11) 0.0392(3) Uani 1 1 d . . . . .
H31 H 1.097256 0.523168 0.682500 0.047 Uiso 1 1 calc R U . . .
C32 C 1.01813(11) 0.62221(8) 0.66745(9) 0.0337(3) Uani 1 1 d . . . . .
H32 H 1.080933 0.650522 0.696688 0.040 Uiso 1 1 calc R U . . .
C33 C 0.91728(11) 0.65670(7) 0.63356(10) 0.0331(3) Uani 1 1 d . . . . .
H33 H 0.909984 0.708649 0.640681 0.040 Uiso 1 1 calc R U . . .
C34 C 0.82637(10) 0.61522(7) 0.58897(10) 0.0286(3) Uani 1 1 d . . . . .
H34 H 0.757669 0.639401 0.564408 0.034 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 C5 1.2278(13) . ?
O2 C24 1.2270(13) . ?
O3 C24 1.3446(12) . ?
O3 C25 1.4458(13) . ?
N1 H1 0.8800 . ?
N1 C5 1.3609(13) . ?
N1 C6 1.4194(13) . ?
N2 C9 1.4833(13) . ?
N2 C10 1.4085(14) . ?
N2 C26 1.3643(13) . ?
C1 H1A 0.9500 . ?
C1 C2 1.3896(19) . ?
C1 C21 1.3831(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.3892(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3925(16) . ?
C4 C5 1.4981(14) . ?
C4 C22 1.3921(15) . ?
C6 C7 1.4023(14) . ?
C6 C20 1.3971(14) . ?
C7 C8 1.5225(13) . ?
C7 C17 1.3981(14) . ?
C8 H8 1.0000 . ?
C8 C9 1.5646(14) . ?
C8 C23 1.5229(14) . ?
C9 H9 1.0000 . ?
C9 C27 1.5036(14) . ?
C10 C11 1.3983(15) . ?
C10 C15 1.3951(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3813(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3944(16) . ?
C13 C14 1.5079(16) . ?
C13 C16 1.3905(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.3902(16) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.3883(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.3940(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3875(15) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.3863(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.4426(14) . ?
C23 C26 1.3487(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.3325(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.4703(15) . ?
C29 C30 1.3965(17) . ?
C29 C34 1.3933(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.3924(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.3897(17) . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 O3 C25 115.10(8) . . ?
C5 N1 H1 117.5 . . ?
C5 N1 C6 125.07(9) . . ?
C6 N1 H1 117.5 . . ?
C10 N2 C9 124.53(8) . . ?
C26 N2 C9 109.26(8) . . ?
C26 N2 C10 126.05(9) . . ?
C2 C1 H1A 119.9 . . ?
C21 C1 H1A 119.9 . . ?
C21 C1 C2 120.19(11) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.26(12) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.63(11) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 123.19(10) . . ?
C22 C4 C3 119.73(10) . . ?
C22 C4 C5 117.08(10) . . ?
O1 C5 N1 123.24(10) . . ?
O1 C5 C4 121.57(9) . . ?
N1 C5 C4 115.17(9) . . ?
C7 C6 N1 118.89(9) . . ?
C20 C6 N1 120.34(9) . . ?
C20 C6 C7 120.67(9) . . ?
C6 C7 C8 121.24(9) . . ?
C17 C7 C6 118.03(9) . . ?
C17 C7 C8 120.69(9) . . ?
C7 C8 H8 109.2 . . ?
C7 C8 C9 112.84(8) . . ?
C7 C8 C23 114.70(8) . . ?
C9 C8 H8 109.2 . . ?
C23 C8 H8 109.2 . . ?
C23 C8 C9 101.53(8) . . ?
N2 C9 C8 103.26(8) . . ?
N2 C9 H9 109.8 . . ?
N2 C9 C27 112.62(8) . . ?
C8 C9 H9 109.8 . . ?
C27 C9 C8 111.42(8) . . ?
C27 C9 H9 109.8 . . ?
C11 C10 N2 120.46(9) . . ?
C15 C10 N2 120.78(10) . . ?
C15 C10 C11 118.75(10) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.14(10) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.88(10) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 120.52(11) . . ?
C16 C13 C12 117.47(10) . . ?
C16 C13 C14 122.01(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15 119.9 . . ?
C16 C15 C10 120.14(10) . . ?
C16 C15 H15 119.9 . . ?
C13 C16 H16 119.2 . . ?
C15 C16 C13 121.62(10) . . ?
C15 C16 H16 119.2 . . ?
C7 C17 H17 119.3 . . ?
C18 C17 C7 121.43(10) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.74(10) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.84(10) . . ?
C20 C19 H19 120.1 . . ?
C6 C20 H20 119.9 . . ?
C19 C20 C6 120.12(10) . . ?
C19 C20 H20 119.9 . . ?
C1 C21 H21 120.1 . . ?
C1 C21 C22 119.75(11) . . ?
C22 C21 H21 120.1 . . ?
C4 C22 H22 119.8 . . ?
C21 C22 C4 120.44(11) . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C8 123.91(9) . . ?
C26 C23 C8 109.23(9) . . ?
C26 C23 C24 126.75(9) . . ?
O2 C24 O3 121.96(9) . . ?
O2 C24 C23 124.46(9) . . ?
O3 C24 C23 113.55(9) . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26 123.6 . . ?
C23 C26 N2 112.88(9) . . ?
C23 C26 H26 123.6 . . ?
C9 C27 H27 119.2 . . ?
C28 C27 C9 121.52(10) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 115.7 . . ?
C27 C28 C29 128.51(11) . . ?
C29 C28 H28 115.7 . . ?
C30 C29 C28 123.12(11) . . ?
C34 C29 C28 118.60(10) . . ?
C34 C29 C30 118.27(11) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.25(12) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.56(13) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.97(12) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.80(12) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.14(12) . . ?
C33 C34 H34 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C7 C8 10.53(14) . . . . ?
N1 C6 C7 C17 -171.99(9) . . . . ?
N1 C6 C20 C19 174.46(9) . . . . ?
N2 C9 C27 C28 -135.77(11) . . . . ?
N2 C10 C11 C12 -179.93(10) . . . . ?
N2 C10 C15 C16 179.46(10) . . . . ?
C1 C2 C3 C4 -0.99(18) . . . . ?
C1 C21 C22 C4 -0.99(17) . . . . ?
C2 C1 C21 C22 0.77(19) . . . . ?
C2 C3 C4 C5 -179.24(10) . . . . ?
C2 C3 C4 C22 0.76(16) . . . . ?
C3 C4 C5 O1 -154.90(10) . . . . ?
C3 C4 C5 N1 26.84(14) . . . . ?
C3 C4 C22 C21 0.22(16) . . . . ?
C5 N1 C6 C7 -138.84(10) . . . . ?
C5 N1 C6 C20 44.78(14) . . . . ?
C5 C4 C22 C21 -179.78(10) . . . . ?
C6 N1 C5 O1 7.09(16) . . . . ?
C6 N1 C5 C4 -174.67(9) . . . . ?
C6 C7 C8 C9 144.48(9) . . . . ?
C6 C7 C8 C23 -99.91(11) . . . . ?
C6 C7 C17 C18 -3.40(15) . . . . ?
C7 C6 C20 C19 -1.85(15) . . . . ?
C7 C8 C9 N2 104.54(9) . . . . ?
C7 C8 C9 C27 -134.33(9) . . . . ?
C7 C8 C23 C24 76.53(13) . . . . ?
C7 C8 C23 C26 -107.07(10) . . . . ?
C7 C17 C18 C19 -0.14(16) . . . . ?
C8 C7 C17 C18 174.10(9) . . . . ?
C8 C9 C27 C28 108.74(11) . . . . ?
C8 C23 C24 O2 -3.27(16) . . . . ?
C8 C23 C24 O3 174.49(9) . . . . ?
C8 C23 C26 N2 -4.70(13) . . . . ?
C9 N2 C10 C11 157.89(10) . . . . ?
C9 N2 C10 C15 -20.94(15) . . . . ?
C9 N2 C26 C23 -8.69(12) . . . . ?
C9 C8 C23 C24 -161.48(9) . . . . ?
C9 C8 C23 C26 14.92(11) . . . . ?
C9 C27 C28 C29 -175.24(10) . . . . ?
C10 N2 C9 C8 -158.08(9) . . . . ?
C10 N2 C9 C27 81.60(12) . . . . ?
C10 N2 C26 C23 166.82(10) . . . . ?
C10 C11 C12 C13 0.88(18) . . . . ?
C10 C15 C16 C13 0.08(18) . . . . ?
C11 C10 C15 C16 0.61(16) . . . . ?
C11 C12 C13 C14 -179.50(12) . . . . ?
C11 C12 C13 C16 -0.18(18) . . . . ?
C12 C13 C16 C15 -0.30(18) . . . . ?
C14 C13 C16 C15 179.01(12) . . . . ?
C15 C10 C11 C12 -1.08(16) . . . . ?
C17 C7 C8 C9 -32.94(13) . . . . ?
C17 C7 C8 C23 82.68(12) . . . . ?
C17 C18 C19 C20 2.77(15) . . . . ?
C18 C19 C20 C6 -1.79(15) . . . . ?
C20 C6 C7 C8 -173.10(9) . . . . ?
C20 C6 C7 C17 4.38(14) . . . . ?
C21 C1 C2 C3 0.22(19) . . . . ?
C22 C4 C5 O1 25.10(14) . . . . ?
C22 C4 C5 N1 -153.16(9) . . . . ?
C23 C8 C9 N2 -18.73(10) . . . . ?
C23 C8 C9 C27 102.40(9) . . . . ?
C24 C23 C26 N2 171.57(10) . . . . ?
C25 O3 C24 O2 3.72(14) . . . . ?
C25 O3 C24 C23 -174.11(9) . . . . ?
C26 N2 C9 C8 17.50(10) . . . . ?
C26 N2 C9 C27 -102.81(10) . . . . ?
C26 N2 C10 C11 -16.96(16) . . . . ?
C26 N2 C10 C15 164.21(10) . . . . ?
C26 C23 C24 O2 -179.03(11) . . . . ?
C26 C23 C24 O3 -1.26(15) . . . . ?
C27 C28 C29 C30 7.42(19) . . . . ?
C27 C28 C29 C34 -173.72(12) . . . . ?
C28 C29 C30 C31 178.16(12) . . . . ?
C28 C29 C34 C33 -179.28(11) . . . . ?
C29 C30 C31 C32 0.8(2) . . . . ?
C30 C29 C34 C33 -0.37(18) . . . . ?
C30 C31 C32 C33 0.2(2) . . . . ?
C31 C32 C33 C34 -1.3(2) . . . . ?
C32 C33 C34 C29 1.37(19) . . . . ?
C34 C29 C30 C31 -0.70(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
