# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_hd_fjy25
_audit_block_doi                 10.5517/ccdc.csd.cc2j0j8c
_database_code_depnum_ccdc_archive 'CCDC 2324202'
loop_
_audit_author_name
_audit_author_address
'Zhang Chuanbao'
;Henan University
China
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H32 N4 O4'
_chemical_formula_sum            'C42 H32 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         656.71

_chemical_melting_point          ?

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

_cell_length_a                   12.5542(6)
_cell_length_b                   14.0614(7)
_cell_length_c                   18.8278(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.095(2)
_cell_angle_gamma                90
_cell_volume                     3304.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      3.5406
_cell_measurement_theta_max      68.4008
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376

_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            21704
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_theta_min         3.93
_diffrn_reflns_theta_max         68.39
_diffrn_reflns_theta_full        68.39
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             6027
_reflns_number_gt                5236
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1482
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_number_reflns         6027
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+0.9029P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N4 0.71576(11) 0.48906(10) 0.51099(7) 0.0286(3) Uani d . . . 1 . .
H H24 0.684442 0.461981 0.545434 0.034 Uiso calc U . R 1 . .
H H23 0.768995 0.460131 0.493033 0.034 Uiso calc U . R 1 . .
O O4 1.01827(16) 0.94808(14) 0.62392(12) 0.0686(5) Uani d . . . 1 . .
N N1 0.51371(12) 0.54258(12) 0.61392(8) 0.0376(3) Uani d . . . 1 . .
O O1 0.43843(9) 0.70292(9) 0.47822(6) 0.0331(3) Uani d . . . 1 . .
N N2 0.81262(12) 0.69608(13) 0.61792(8) 0.0394(4) Uani d . . . 1 . .
O O2 0.56657(9) 0.73588(9) 0.28431(6) 0.0323(3) Uani d . . . 1 . .
N N3 1.11916(11) 0.64353(12) 0.54633(8) 0.0338(3) Uani d . . . 1 . .
O O3 0.9888(3) 0.85946(19) 0.52510(15) 0.1020(9) Uani d . . . 1 . .
C C1 1.05335(14) 0.51468(14) 0.31943(9) 0.0346(4) Uani d . . . 1 . .
H H1 1.126615 0.505541 0.312808 0.042 Uiso calc U . R 1 . .
C C2 1.02652(13) 0.56047(12) 0.37997(9) 0.0286(3) Uani d . . . 1 . .
H H21 1.080517 0.584174 0.414625 0.034 Uiso calc U . R 1 . .
C C3 0.91728(12) 0.57120(11) 0.38914(8) 0.0245(3) Uani d . . . 1 . .
C C4 0.86643(12) 0.61118(10) 0.44832(8) 0.0232(3) Uani d . . . 1 . .
C C5 0.74405(12) 0.61626(10) 0.42714(8) 0.0225(3) Uani d . . . 1 . .
C C6 0.71748(12) 0.72477(11) 0.41293(8) 0.0234(3) Uani d . . . 1 . .
H H17 0.761186 0.762599 0.450422 0.028 Uiso calc U . R 1 . .
C C7 0.59894(12) 0.75218(11) 0.41543(8) 0.0233(3) Uani d . . . 1 . .
C C8 0.53056(12) 0.70871(11) 0.35131(8) 0.0256(3) Uani d . . . 1 . .
H H20 0.534672 0.637876 0.355476 0.031 Uiso calc U . R 1 . .
C C9 0.41593(13) 0.73816(11) 0.35249(9) 0.0276(3) Uani d . . . 1 . .
C C10 0.37603(13) 0.73441(11) 0.41874(9) 0.0272(3) Uani d . . . 1 . .
C C11 0.27058(13) 0.75725(12) 0.42605(10) 0.0330(4) Uani d . . . 1 . .
H H12 0.244452 0.754456 0.471543 0.04 Uiso calc U . R 1 . .
C C12 0.20329(14) 0.78432(14) 0.36606(12) 0.0397(4) Uani d . . . 1 . .
H H2 0.130445 0.799194 0.370379 0.048 Uiso calc U . R 1 . .
C C13 0.97374(15) 0.48173(14) 0.26793(10) 0.0370(4) Uani d . . . 1 . .
H H3 0.993728 0.450221 0.226721 0.044 Uiso calc U . R 1 . .
C C14 0.86597(14) 0.49414(12) 0.27576(9) 0.0319(4) Uani d . . . 1 . .
H H22 0.812321 0.47305 0.239827 0.038 Uiso calc U . R 1 . .
C C15 0.83810(13) 0.53822(11) 0.33751(8) 0.0251(3) Uani d . . . 1 . .
C C16 0.72797(12) 0.55249(11) 0.35897(8) 0.0248(3) Uani d . . . 1 . .
H H4 0.695181 0.490832 0.369752 0.03 Uiso calc U . R 1 . .
H H5 0.681413 0.584568 0.320487 0.03 Uiso calc U . R 1 . .
C C17 0.68183(12) 0.57581(11) 0.48545(8) 0.0238(3) Uani d . . . 1 . .
C C18 0.60045(12) 0.62332(11) 0.51112(8) 0.0236(3) Uani d . . . 1 . .
C C19 0.55066(12) 0.57961(12) 0.56795(8) 0.0269(3) Uani d . . . 1 . .
C C20 0.55593(12) 0.71792(11) 0.48531(8) 0.0252(3) Uani d . . . 1 . .
C C21 0.59331(13) 0.86257(11) 0.41911(9) 0.0273(3) Uani d . . . 1 . .
H H11 0.653746 0.892136 0.397478 0.033 Uiso calc U . R 1 . .
H H10 0.525036 0.886558 0.39441 0.033 Uiso calc U . R 1 . .
C C22 0.60063(12) 0.88229(12) 0.49834(9) 0.0293(3) Uani d . . . 1 . .
C C23 0.57966(13) 0.80077(12) 0.53572(9) 0.0293(3) Uani d . . . 1 . .
C C24 0.58236(16) 0.80177(14) 0.60973(10) 0.0378(4) Uani d . . . 1 . .
H H9 0.567193 0.745934 0.635228 0.045 Uiso calc U . R 1 . .
C C25 0.60792(18) 0.88683(16) 0.64552(10) 0.0463(5) Uani d . . . 1 . .
H H8 0.611073 0.888935 0.696134 0.056 Uiso calc U . R 1 . .
C C26 0.62870(16) 0.96805(15) 0.60822(11) 0.0434(5) Uani d . . . 1 . .
H H7 0.646046 1.025355 0.633579 0.052 Uiso calc U . R 1 . .
C C27 0.62466(14) 0.96740(13) 0.53408(10) 0.0359(4) Uani d . . . 1 . .
H H6 0.637972 1.023671 0.508539 0.043 Uiso calc U . R 1 . .
C C28 0.24226(15) 0.78972(14) 0.29972(11) 0.0403(4) Uani d . . . 1 . .
H H14 0.196208 0.808766 0.258893 0.048 Uiso calc U . R 1 . .
C C29 0.34871(14) 0.76720(13) 0.29316(9) 0.0329(4) Uani d . . . 1 . .
H H13 0.375454 0.771729 0.247939 0.039 Uiso calc U . R 1 . .
C C30 0.67412(14) 0.75273(12) 0.28095(9) 0.0294(3) Uani d . . . 1 . .
C C31 0.70387(16) 0.77063(13) 0.21304(10) 0.0364(4) Uani d . . . 1 . .
H H15 0.6522 0.766569 0.172455 0.044 Uiso calc U . R 1 . .
C C32 0.80852(17) 0.79427(14) 0.20478(10) 0.0413(4) Uani d . . . 1 . .
H H19 0.829103 0.804918 0.158321 0.05 Uiso calc U . R 1 . .
C C33 0.88394(16) 0.80258(14) 0.26400(11) 0.0410(4) Uani d . . . 1 . .
H H18 0.955215 0.821498 0.258418 0.049 Uiso calc U . R 1 . .
C C34 0.85417(14) 0.78295(13) 0.33153(10) 0.0337(4) Uani d . . . 1 . .
H H16 0.90575 0.788548 0.372046 0.04 Uiso calc U . R 1 . .
C C35 0.74947(13) 0.75509(11) 0.34087(9) 0.0270(3) Uani d . . . 1 . .
C C36 0.91407(12) 0.64138(11) 0.51250(8) 0.0255(3) Uani d . . . 1 . .
C C37 0.85577(13) 0.67310(12) 0.56992(9) 0.0290(3) Uani d . . . 1 . .
C C38 1.02821(13) 0.64263(11) 0.53033(8) 0.0271(3) Uani d . . . 1 . .
C C39 1.1545(3) 0.9446(4) 0.5490(3) 0.1189(17) Uani d . . . 1 . .
H H29 1.206395 0.925565 0.589003 0.178 Uiso calc U . R 1 . .
H H28 1.15486 1.014018 0.544206 0.178 Uiso calc U . R 1 . .
H H30 1.173998 0.915597 0.504808 0.178 Uiso calc U . R 1 . .
C C40 1.0449(3) 0.9120(2) 0.5625(2) 0.0764(9) Uani d . . . 1 . .
C C42 0.9182(3) 0.9179(3) 0.64641(16) 0.0765(9) Uani d . . . 1 . .
H H31 0.91904 0.848317 0.654604 0.092 Uiso calc U . R 1 . .
H H32 0.858943 0.932847 0.609074 0.092 Uiso calc U . R 1 . .
C C43 0.9024(2) 0.96818(18) 0.71284(14) 0.0602(6) Uani d . . . 1 . .
H H26 0.962395 0.954317 0.749029 0.09 Uiso calc U . R 1 . .
H H27 0.835351 0.946995 0.730053 0.09 Uiso calc U . R 1 . .
H H25 0.898967 1.036797 0.703774 0.09 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N4 C17 . 1.363(2) ?
N4 H24 . 0.88 ?
N4 H23 . 0.88 ?
O4 C40 . 1.338(4) ?
O4 C42 . 1.432(3) ?
N1 C19 . 1.149(2) ?
O1 C10 . 1.370(2) ?
O1 C20 . 1.4820(18) ?
N2 C37 . 1.148(2) ?
O2 C30 . 1.379(2) ?
O2 C8 . 1.4362(18) ?
N3 C38 . 1.150(2) ?
O3 C40 . 1.197(5) ?
C1 C2 . 1.382(2) ?
C1 C13 . 1.396(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.408(2) ?
C2 H21 . 0.95 ?
C3 C15 . 1.394(2) ?
C3 C4 . 1.455(2) ?
C4 C36 . 1.358(2) ?
C4 C5 . 1.5474(19) ?
C5 C17 . 1.524(2) ?
C5 C16 . 1.561(2) ?
C5 C6 . 1.579(2) ?
C6 C35 . 1.516(2) ?
C6 C7 . 1.543(2) ?
C6 H17 . 1.0 ?
C7 C8 . 1.532(2) ?
C7 C20 . 1.551(2) ?
C7 C21 . 1.556(2) ?
C8 C9 . 1.500(2) ?
C8 H20 . 1.0 ?
C9 C29 . 1.388(2) ?
C9 C10 . 1.394(2) ?
C10 C11 . 1.383(2) ?
C11 C12 . 1.390(3) ?
C11 H12 . 0.95 ?
C12 C28 . 1.391(3) ?
C12 H2 . 0.95 ?
C13 C14 . 1.387(3) ?
C13 H3 . 0.95 ?
C14 C15 . 1.395(2) ?
C14 H22 . 0.95 ?
C15 C16 . 1.494(2) ?
C16 H4 . 0.99 ?
C16 H5 . 0.99 ?
C17 C18 . 1.352(2) ?
C18 C19 . 1.434(2) ?
C18 C20 . 1.503(2) ?
C20 C23 . 1.512(2) ?
C21 C22 . 1.510(2) ?
C21 H11 . 0.99 ?
C21 H10 . 0.99 ?
C22 C23 . 1.385(2) ?
C22 C27 . 1.390(2) ?
C23 C24 . 1.390(2) ?
C24 C25 . 1.393(3) ?
C24 H9 . 0.95 ?
C25 C26 . 1.380(3) ?
C25 H8 . 0.95 ?
C26 C27 . 1.391(3) ?
C26 H7 . 0.95 ?
C27 H6 . 0.95 ?
C28 C29 . 1.392(3) ?
C28 H14 . 0.95 ?
C29 H13 . 0.95 ?
C30 C31 . 1.393(2) ?
C30 C35 . 1.394(2) ?
C31 C32 . 1.380(3) ?
C31 H15 . 0.95 ?
C32 C33 . 1.389(3) ?
C32 H19 . 0.95 ?
C33 C34 . 1.390(3) ?
C33 H18 . 0.95 ?
C34 C35 . 1.400(2) ?
C34 H16 . 0.95 ?
C36 C38 . 1.437(2) ?
C36 C37 . 1.439(2) ?
C39 C40 . 1.498(5) ?
C39 H29 . 0.98 ?
C39 H28 . 0.98 ?
C39 H30 . 0.98 ?
C42 C43 . 1.469(4) ?
C42 H31 . 0.99 ?
C42 H32 . 0.99 ?
C43 H26 . 0.98 ?
C43 H27 . 0.98 ?
C43 H25 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17 N4 H24 . . 120.0 ?
C17 N4 H23 . . 120.0 ?
H24 N4 H23 . . 120.0 ?
C40 O4 C42 . . 116.8(2) ?
C10 O1 C20 . . 120.32(12) ?
C30 O2 C8 . . 119.15(12) ?
C2 C1 C13 . . 120.57(16) ?
C2 C1 H1 . . 119.7 ?
C13 C1 H1 . . 119.7 ?
C1 C2 C3 . . 118.49(16) ?
C1 C2 H21 . . 120.8 ?
C3 C2 H21 . . 120.8 ?
C15 C3 C2 . . 120.69(14) ?
C15 C3 C4 . . 108.92(13) ?
C2 C3 C4 . . 130.35(15) ?
C36 C4 C3 . . 127.93(14) ?
C36 C4 C5 . . 123.11(13) ?
C3 C4 C5 . . 108.96(12) ?
C17 C5 C4 . . 111.59(12) ?
C17 C5 C16 . . 110.28(12) ?
C4 C5 C16 . . 102.92(11) ?
C17 C5 C6 . . 111.57(12) ?
C4 C5 C6 . . 105.93(12) ?
C16 C5 C6 . . 114.17(12) ?
C35 C6 C7 . . 107.75(12) ?
C35 C6 C5 . . 110.61(12) ?
C7 C6 C5 . . 115.05(12) ?
C35 C6 H17 . . 107.7 ?
C7 C6 H17 . . 107.7 ?
C5 C6 H17 . . 107.7 ?
C8 C7 C6 . . 109.75(12) ?
C8 C7 C20 . . 109.15(12) ?
C6 C7 C20 . . 111.85(12) ?
C8 C7 C21 . . 114.13(12) ?
C6 C7 C21 . . 107.41(12) ?
C20 C7 C21 . . 104.51(12) ?
O2 C8 C9 . . 109.36(13) ?
O2 C8 C7 . . 112.56(13) ?
C9 C8 C7 . . 109.65(13) ?
O2 C8 H20 . . 108.4 ?
C9 C8 H20 . . 108.4 ?
C7 C8 H20 . . 108.4 ?
C29 C9 C10 . . 119.06(15) ?
C29 C9 C8 . . 124.86(16) ?
C10 C9 C8 . . 116.07(14) ?
O1 C10 C11 . . 117.64(15) ?
O1 C10 C9 . . 121.00(14) ?
C11 C10 C9 . . 121.27(15) ?
C10 C11 C12 . . 119.23(17) ?
C10 C11 H12 . . 120.4 ?
C12 C11 H12 . . 120.4 ?
C11 C12 C28 . . 120.22(16) ?
C11 C12 H2 . . 119.9 ?
C28 C12 H2 . . 119.9 ?
C14 C13 C1 . . 121.25(16) ?
C14 C13 H3 . . 119.4 ?
C1 C13 H3 . . 119.4 ?
C13 C14 C15 . . 118.58(16) ?
C13 C14 H22 . . 120.7 ?
C15 C14 H22 . . 120.7 ?
C3 C15 C14 . . 120.38(15) ?
C3 C15 C16 . . 112.24(13) ?
C14 C15 C16 . . 127.32(15) ?
C15 C16 C5 . . 104.88(12) ?
C15 C16 H4 . . 110.8 ?
C5 C16 H4 . . 110.8 ?
C15 C16 H5 . . 110.8 ?
C5 C16 H5 . . 110.8 ?
H4 C16 H5 . . 108.8 ?
C18 C17 N4 . . 122.40(14) ?
C18 C17 C5 . . 122.53(14) ?
N4 C17 C5 . . 115.05(13) ?
C17 C18 C19 . . 117.44(14) ?
C17 C18 C20 . . 126.20(14) ?
C19 C18 C20 . . 116.36(13) ?
N1 C19 C18 . . 177.68(17) ?
O1 C20 C18 . . 103.62(12) ?
O1 C20 C23 . . 107.10(12) ?
C18 C20 C23 . . 115.91(13) ?
O1 C20 C7 . . 113.62(12) ?
C18 C20 C7 . . 113.45(12) ?
C23 C20 C7 . . 103.30(13) ?
C22 C21 C7 . . 103.23(13) ?
C22 C21 H11 . . 111.1 ?
C7 C21 H11 . . 111.1 ?
C22 C21 H10 . . 111.1 ?
C7 C21 H10 . . 111.1 ?
H11 C21 H10 . . 109.1 ?
C23 C22 C27 . . 120.63(16) ?
C23 C22 C21 . . 110.80(14) ?
C27 C22 C21 . . 128.57(16) ?
C22 C23 C24 . . 121.02(17) ?
C22 C23 C20 . . 110.73(14) ?
C24 C23 C20 . . 128.25(16) ?
C23 C24 C25 . . 118.24(19) ?
C23 C24 H9 . . 120.9 ?
C25 C24 H9 . . 120.9 ?
C26 C25 C24 . . 120.70(18) ?
C26 C25 H8 . . 119.6 ?
C24 C25 H8 . . 119.6 ?
C25 C26 C27 . . 121.08(18) ?
C25 C26 H7 . . 119.5 ?
C27 C26 H7 . . 119.5 ?
C22 C27 C26 . . 118.31(18) ?
C22 C27 H6 . . 120.8 ?
C26 C27 H6 . . 120.8 ?
C12 C28 C29 . . 119.99(17) ?
C12 C28 H14 . . 120.0 ?
C29 C28 H14 . . 120.0 ?
C9 C29 C28 . . 120.21(17) ?
C9 C29 H13 . . 119.9 ?
C28 C29 H13 . . 119.9 ?
O2 C30 C31 . . 115.63(16) ?
O2 C30 C35 . . 123.42(15) ?
C31 C30 C35 . . 120.93(16) ?
C32 C31 C30 . . 119.88(18) ?
C32 C31 H15 . . 120.1 ?
C30 C31 H15 . . 120.1 ?
C31 C32 C33 . . 120.40(17) ?
C31 C32 H19 . . 119.8 ?
C33 C32 H19 . . 119.8 ?
C32 C33 C34 . . 119.39(17) ?
C32 C33 H18 . . 120.3 ?
C34 C33 H18 . . 120.3 ?
C33 C34 C35 . . 121.15(18) ?
C33 C34 H16 . . 119.4 ?
C35 C34 H16 . . 119.4 ?
C30 C35 C34 . . 118.07(15) ?
C30 C35 C6 . . 119.75(14) ?
C34 C35 C6 . . 122.16(15) ?
C4 C36 C38 . . 123.07(14) ?
C4 C36 C37 . . 123.65(14) ?
C38 C36 C37 . . 113.26(13) ?
N2 C37 C36 . . 176.77(18) ?
N3 C38 C36 . . 178.32(17) ?
C40 C39 H29 . . 109.5 ?
C40 C39 H28 . . 109.5 ?
H29 C39 H28 . . 109.5 ?
C40 C39 H30 . . 109.5 ?
H29 C39 H30 . . 109.5 ?
H28 C39 H30 . . 109.5 ?
O3 C40 O4 . . 123.9(3) ?
O3 C40 C39 . . 125.7(4) ?
O4 C40 C39 . . 110.4(4) ?
O4 C42 C43 . . 108.1(2) ?
O4 C42 H31 . . 110.1 ?
C43 C42 H31 . . 110.1 ?
O4 C42 H32 . . 110.1 ?
C43 C42 H32 . . 110.1 ?
H31 C42 H32 . . 108.4 ?
C42 C43 H26 . . 109.5 ?
C42 C43 H27 . . 109.5 ?
H26 C43 H27 . . 109.5 ?
C42 C43 H25 . . 109.5 ?
H26 C43 H25 . . 109.5 ?
H27 C43 H25 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 C1 C2 C3 . . . . 1.4(3) ?
C1 C2 C3 C15 . . . . -1.4(2) ?
C1 C2 C3 C4 . . . . 176.39(16) ?
C15 C3 C4 C36 . . . . 172.18(15) ?
C2 C3 C4 C36 . . . . -5.8(3) ?
C15 C3 C4 C5 . . . . -8.53(16) ?
C2 C3 C4 C5 . . . . 173.47(15) ?
C36 C4 C5 C17 . . . . -48.67(19) ?
C3 C4 C5 C17 . . . . 132.00(13) ?
C36 C4 C5 C16 . . . . -166.91(14) ?
C3 C4 C5 C16 . . . . 13.76(15) ?
C36 C4 C5 C6 . . . . 72.94(17) ?
C3 C4 C5 C6 . . . . -106.39(13) ?
C17 C5 C6 C35 . . . . -161.41(12) ?
C4 C5 C6 C35 . . . . 76.96(15) ?
C16 C5 C6 C35 . . . . -35.55(17) ?
C17 C5 C6 C7 . . . . -39.04(17) ?
C4 C5 C6 C7 . . . . -160.66(12) ?
C16 C5 C6 C7 . . . . 86.83(16) ?
C35 C6 C7 C8 . . . . 54.83(16) ?
C5 C6 C7 C8 . . . . -69.07(16) ?
C35 C6 C7 C20 . . . . 176.12(12) ?
C5 C6 C7 C20 . . . . 52.22(17) ?
C35 C6 C7 C21 . . . . -69.77(15) ?
C5 C6 C7 C21 . . . . 166.33(12) ?
C30 O2 C8 C9 . . . . 153.51(14) ?
C30 O2 C8 C7 . . . . 31.36(19) ?
C6 C7 C8 O2 . . . . -56.12(16) ?
C20 C7 C8 O2 . . . . -179.02(12) ?
C21 C7 C8 O2 . . . . 64.48(17) ?
C6 C7 C8 C9 . . . . -178.10(12) ?
C20 C7 C8 C9 . . . . 59.00(16) ?
C21 C7 C8 C9 . . . . -57.50(17) ?
O2 C8 C9 C29 . . . . 13.3(2) ?
C7 C8 C9 C29 . . . . 137.13(16) ?
O2 C8 C9 C10 . . . . -167.40(13) ?
C7 C8 C9 C10 . . . . -43.53(18) ?
C20 O1 C10 C11 . . . . -152.41(15) ?
C20 O1 C10 C9 . . . . 31.1(2) ?
C29 C9 C10 O1 . . . . 177.65(15) ?
C8 C9 C10 O1 . . . . -1.7(2) ?
C29 C9 C10 C11 . . . . 1.3(2) ?
C8 C9 C10 C11 . . . . -178.11(15) ?
O1 C10 C11 C12 . . . . -176.42(16) ?
C9 C10 C11 C12 . . . . 0.1(3) ?
C10 C11 C12 C28 . . . . -1.0(3) ?
C2 C1 C13 C14 . . . . 0.2(3) ?
C1 C13 C14 C15 . . . . -1.7(3) ?
C2 C3 C15 C14 . . . . -0.1(2) ?
C4 C3 C15 C14 . . . . -178.35(14) ?
C2 C3 C15 C16 . . . . 177.37(14) ?
C4 C3 C15 C16 . . . . -0.85(18) ?
C13 C14 C15 C3 . . . . 1.7(2) ?
C13 C14 C15 C16 . . . . -175.40(16) ?
C3 C15 C16 C5 . . . . 9.60(17) ?
C14 C15 C16 C5 . . . . -173.12(15) ?
C17 C5 C16 C15 . . . . -132.76(13) ?
C4 C5 C16 C15 . . . . -13.60(15) ?
C6 C5 C16 C15 . . . . 100.70(14) ?
C4 C5 C17 C18 . . . . 129.62(15) ?
C16 C5 C17 C18 . . . . -116.64(16) ?
C6 C5 C17 C18 . . . . 11.3(2) ?
C4 C5 C17 N4 . . . . -48.99(17) ?
C16 C5 C17 N4 . . . . 64.75(16) ?
C6 C5 C17 N4 . . . . -167.28(13) ?
N4 C17 C18 C19 . . . . 0.9(2) ?
C5 C17 C18 C19 . . . . -177.62(13) ?
N4 C17 C18 C20 . . . . -178.52(14) ?
C5 C17 C18 C20 . . . . 3.0(2) ?
C10 O1 C20 C18 . . . . -134.87(14) ?
C10 O1 C20 C23 . . . . 102.10(16) ?
C10 O1 C20 C7 . . . . -11.3(2) ?
C17 C18 C20 O1 . . . . 133.61(15) ?
C19 C18 C20 O1 . . . . -45.81(17) ?
C17 C18 C20 C23 . . . . -109.38(18) ?
C19 C18 C20 C23 . . . . 71.20(18) ?
C17 C18 C20 C7 . . . . 9.9(2) ?
C19 C18 C20 C7 . . . . -169.48(13) ?
C8 C7 C20 O1 . . . . -32.72(17) ?
C6 C7 C20 O1 . . . . -154.36(13) ?
C21 C7 C20 O1 . . . . 89.75(15) ?
C8 C7 C20 C18 . . . . 85.31(15) ?
C6 C7 C20 C18 . . . . -36.33(17) ?
C21 C7 C20 C18 . . . . -152.22(13) ?
C8 C7 C20 C23 . . . . -148.38(12) ?
C6 C7 C20 C23 . . . . 89.97(14) ?
C21 C7 C20 C23 . . . . -25.92(15) ?
C8 C7 C21 C22 . . . . 145.03(13) ?
C6 C7 C21 C22 . . . . -93.07(14) ?
C20 C7 C21 C22 . . . . 25.88(15) ?
C7 C21 C22 C23 . . . . -16.53(17) ?
C7 C21 C22 C27 . . . . 163.33(16) ?
C27 C22 C23 C24 . . . . -0.2(3) ?
C21 C22 C23 C24 . . . . 179.68(15) ?
C27 C22 C23 C20 . . . . -179.95(14) ?
C21 C22 C23 C20 . . . . -0.08(18) ?
O1 C20 C23 C22 . . . . -103.53(15) ?
C18 C20 C23 C22 . . . . 141.42(14) ?
C7 C20 C23 C22 . . . . 16.70(16) ?
O1 C20 C23 C24 . . . . 76.7(2) ?
C18 C20 C23 C24 . . . . -38.3(2) ?
C7 C20 C23 C24 . . . . -163.03(17) ?
C22 C23 C24 C25 . . . . -0.7(3) ?
C20 C23 C24 C25 . . . . 179.02(16) ?
C23 C24 C25 C26 . . . . 0.8(3) ?
C24 C25 C26 C27 . . . . 0.1(3) ?
C23 C22 C27 C26 . . . . 1.0(2) ?
C21 C22 C27 C26 . . . . -178.85(16) ?
C25 C26 C27 C22 . . . . -0.9(3) ?
C11 C12 C28 C29 . . . . 0.5(3) ?
C10 C9 C29 C28 . . . . -1.7(3) ?
C8 C9 C29 C28 . . . . 177.61(17) ?
C12 C28 C29 C9 . . . . 0.8(3) ?
C8 O2 C30 C31 . . . . 174.64(15) ?
C8 O2 C30 C35 . . . . -7.3(2) ?
O2 C30 C31 C32 . . . . 175.88(17) ?
C35 C30 C31 C32 . . . . -2.2(3) ?
C30 C31 C32 C33 . . . . -1.6(3) ?
C31 C32 C33 C34 . . . . 2.7(3) ?
C32 C33 C34 C35 . . . . -0.1(3) ?
O2 C30 C35 C34 . . . . -173.24(15) ?
C31 C30 C35 C34 . . . . 4.7(2) ?
O2 C30 C35 C6 . . . . 8.8(2) ?
C31 C30 C35 C6 . . . . -173.27(15) ?
C33 C34 C35 C30 . . . . -3.6(3) ?
C33 C34 C35 C6 . . . . 174.38(16) ?
C7 C6 C35 C30 . . . . -32.84(19) ?
C5 C6 C35 C30 . . . . 93.70(17) ?
C7 C6 C35 C34 . . . . 149.24(15) ?
C5 C6 C35 C34 . . . . -84.21(18) ?
C3 C4 C36 C38 . . . . 3.5(3) ?
C5 C4 C36 C38 . . . . -175.65(14) ?
C3 C4 C36 C37 . . . . -174.93(15) ?
C5 C4 C36 C37 . . . . 5.9(2) ?
C42 O4 C40 O3 . . . . 2.5(5) ?
C42 O4 C40 C39 . . . . -175.9(3) ?
C40 O4 C42 C43 . . . . -177.8(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H23 N3 3_766 0.88 2.21 3.068(2) 166.2 ?
C8 H20 N1 3_666 1.00 2.69 3.647(2) 161.2 ?
C31 H15 N3 4_575 0.95 2.68 3.425(2) 135.4 ?
C42 H31 N2 . 0.99 2.58 3.409(4) 141.4 ?

####################################################################### 
# 
# 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_hd_fjy33
_database_code_depnum_ccdc_archive 'CCDC 2408560'
loop_
_audit_author_name
_audit_author_address
'Zhang Chuanbao'
;Henan University
China
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            hd_fjy33
_chemical_formula_moiety         'C38 H24 N4 O2, C4 H8 O2'
_chemical_formula_sum            'C42 H32 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         656.71

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   14.0567(8)
_cell_length_b                   12.8429(7)
_cell_length_c                   19.1088(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.022(3)
_cell_angle_gamma                90
_cell_volume                     3220.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4645
_cell_measurement_theta_min      3.3683
_cell_measurement_theta_max      67.6577
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376

_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            68374
_diffrn_reflns_av_R_equivalents  0.6224
_diffrn_reflns_av_unetI/netI     0.3525
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         69.04
_diffrn_reflns_theta_full        69.04
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             5936
_reflns_number_gt                1825
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2950
_refine_ls_R_factor_gt           0.1828
_refine_ls_wR_factor_gt          0.4364
_refine_ls_wR_factor_ref         0.5537
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_number_reflns         5936
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1747P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.011(2)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.5129(6) 0.4103(9) 0.6424(5) 0.106(3) Uani d . . . 1 . .
H H23 0.563553 0.379166 0.672691 0.159 Uiso calc U . R 1 . .
N N1 0.3951(5) 0.7067(7) 0.7702(5) 0.074(2) Uani d . . . 1 . .
O O2 0.0590(6) 0.6989(8) 0.4812(5) 0.106(3) Uani d . . . 1 . .
H H24 0.010813 0.740005 0.459848 0.159 Uiso calc U . R 1 . .
N N2 0.4638(6) 0.6817(8) 0.8980(5) 0.087(3) Uani d . . . 1 . .
H H21 0.483432 0.641896 0.938105 0.104 Uiso calc U . R 1 . .
H H22 0.469024 0.74987 0.902707 0.104 Uiso calc U . R 1 . .
O O3 -0.0500(7) 0.8702(9) 0.4209(6) 0.119(3) Uani d . . . 1 . .
N N3 0.4771(7) 0.4138(10) 0.9384(6) 0.099(3) Uani d . . . 1 . .
C C1 0.4499(8) 0.4655(9) 0.8858(7) 0.080(3) Uani d . . . 1 . .
C C2 0.4155(7) 0.5335(10) 0.8175(6) 0.078(3) Uani d . . . 1 . .
C C3 0.4255(7) 0.6380(11) 0.8285(7) 0.084(3) Uani d . . . 1 . .
C C4 0.3565(7) 0.6669(11) 0.6978(6) 0.077(3) Uani d . . . 1 . .
N N4 0.3599(8) 0.9313(11) 0.6934(6) 0.095(3) Uani d . . . 1 . .
O O4 -0.0982(7) 0.9488(10) 0.3099(6) 0.114(3) Uani d . . . 1 . .
C C5 0.3305(7) 0.7485(10) 0.6414(6) 0.079(3) Uani d . . . 1 . .
C C6 0.2894(7) 0.7317(11) 0.5625(6) 0.085(4) Uani d . . . 1 . .
C C7 0.2623(7) 0.8122(10) 0.5060(7) 0.083(3) Uani d . . . 1 . .
C C8 0.2619(8) 0.9215(11) 0.5073(7) 0.087(3) Uani d . . . 1 . .
H H12 0.283677 0.955798 0.554468 0.104 Uiso calc U . R 1 . .
C C9 0.2318(9) 0.9802(10) 0.4441(7) 0.093(4) Uani d . . . 1 . .
H H14 0.232857 1.05405 0.447342 0.112 Uiso calc U . R 1 . .
C C10 0.1997(9) 0.9318(10) 0.3752(6) 0.087(3) Uani d . . . 1 . .
H H1 0.177412 0.972502 0.330683 0.104 Uiso calc U . R 1 . .
C C11 0.3769(7) 0.4891(10) 0.7461(6) 0.083(3) Uani d . . . 1 . .
C C12 0.3559(8) 0.3822(12) 0.7174(7) 0.088(4) Uani d . . . 1 . .
C C13 0.3764(8) 0.2877(10) 0.7498(7) 0.088(3) Uani d . . . 1 . .
H H2 0.408859 0.281583 0.802643 0.106 Uiso calc U . R 1 . .
C C14 0.3496(8) 0.1993(11) 0.7054(7) 0.085(3) Uani d . . . 1 . .
H H3 0.360544 0.132438 0.728213 0.102 Uiso calc U . R 1 . .
C C15 0.3073(8) 0.2073(11) 0.6283(7) 0.089(3) Uani d . . . 1 . .
H H20 0.29232 0.14536 0.599223 0.107 Uiso calc U . R 1 . .
C C16 0.2857(7) 0.3029(12) 0.5915(7) 0.090(4) Uani d . . . 1 . .
H H19 0.253296 0.306674 0.538525 0.108 Uiso calc U . R 1 . .
C C17 0.3137(8) 0.3947(13) 0.6358(7) 0.097(4) Uani d . . . 1 . .
C C18 0.3061(7) 0.5055(11) 0.6115(6) 0.084(3) Uani d . . . 1 . .
C C19 0.2053(8) 0.5497(10) 0.5565(6) 0.081(3) Uani d . . . 1 . .
H H4 0.175141 0.495221 0.517434 0.097 Uiso calc U . R 1 . .
C C20 0.2694(7) 0.6238(11) 0.5256(6) 0.081(3) Uani d . . . 1 . .
C C21 0.3566(7) 0.5413(9) 0.5549(6) 0.077(3) Uani d . . . 1 . .
H H9 0.343102 0.486036 0.515644 0.092 Uiso calc U . R 1 . .
C C22 0.4663(8) 0.5704(12) 0.5782(7) 0.091(4) Uani d . . . 1 . .
C C23 0.4977(8) 0.6571(13) 0.5505(6) 0.097(4) Uani d . . . 1 . .
H H5 0.447245 0.700667 0.516891 0.116 Uiso calc U . R 1 . .
C C24 0.5972(9) 0.6838(12) 0.5688(7) 0.096(4) Uani d . . . 1 . .
H H8 0.615848 0.74614 0.550196 0.115 Uiso calc U . R 1 . .
C C25 0.6710(9) 0.6174(13) 0.6155(7) 0.098(4) Uani d . . . 1 . .
H H6 0.74121 0.632784 0.627745 0.118 Uiso calc U . R 1 . .
C C26 0.6427(9) 0.5307(12) 0.6434(7) 0.097(4) Uani d . . . 1 . .
H H7 0.693703 0.48907 0.678332 0.116 Uiso calc U . R 1 . .
C C27 0.5431(9) 0.5014(13) 0.6227(7) 0.091(4) Uani d . . . 1 . .
C C28 0.2303(8) 0.6487(11) 0.4406(5) 0.087(4) Uani d . . . 1 . .
H H11 0.276024 0.617553 0.417121 0.104 Uiso calc U . R 1 . .
H H10 0.160922 0.620136 0.415528 0.104 Uiso calc U . R 1 . .
C C29 0.2291(8) 0.7633(12) 0.4334(7) 0.091(4) Uani d . . . 1 . .
C C30 0.1997(8) 0.8252(11) 0.3704(7) 0.088(3) Uani d . . . 1 . .
H H13 0.178798 0.793345 0.322405 0.105 Uiso calc U . R 1 . .
C C31 0.3463(8) 0.8530(14) 0.6679(7) 0.092(4) Uani d . . . 1 . .
C C32 0.1221(8) 0.5845(11) 0.5839(7) 0.093(4) Uani d . . . 1 . .
C C33 0.0467(9) 0.6577(12) 0.5434(7) 0.097(4) Uani d . . . 1 . .
C C34 -0.0309(9) 0.6876(14) 0.5655(9) 0.117(5) Uani d . . . 1 . .
H H18 -0.076461 0.741202 0.539579 0.14 Uiso calc U . R 1 . .
C C35 -0.0421(9) 0.6385(14) 0.6263(10) 0.117(5) Uani d . . . 1 . .
H H15 -0.09905 0.655123 0.63992 0.141 Uiso calc U . R 1 . .
C C36 0.0290(10) 0.5645(14) 0.6685(9) 0.117(5) Uani d . . . 1 . .
H H17 0.02223 0.53166 0.711033 0.141 Uiso calc U . R 1 . .
C C37 0.1091(9) 0.5415(13) 0.6455(9) 0.109(5) Uani d . . . 1 . .
H H16 0.158515 0.492745 0.674208 0.131 Uiso calc U . R 1 . .
C C38 0.3464(7) 0.5627(10) 0.6867(6) 0.071(3) Uani d . . . 1 . .
C C39 -0.0867(11) 0.7658(14) 0.3067(10) 0.119(5) Uani d . . . 1 . .
H H27 -0.066713 0.704472 0.339268 0.179 Uiso calc U . R 1 . .
H H25 -0.043321 0.77118 0.276552 0.179 Uiso calc U . R 1 . .
H H26 -0.158047 0.759041 0.273506 0.179 Uiso calc U . R 1 . .
C C40 -0.0742(9) 0.8625(15) 0.3543(11) 0.114(5) Uani d . . . 1 . .
C C41 -0.0869(11) 1.0442(13) 0.3512(8) 0.113(5) Uani d . . . 1 . .
H H28 -0.015603 1.052583 0.38606 0.136 Uiso calc U . R 1 . .
H H29 -0.132157 1.044472 0.380713 0.136 Uiso calc U . R 1 . .
C C42 -0.1157(11) 1.1318(14) 0.2940(10) 0.134(6) Uani d . . . 1 . .
H H31 -0.064864 1.136571 0.269933 0.201 Uiso calc U . R 1 . .
H H32 -0.117928 1.19772 0.319154 0.201 Uiso calc U . R 1 . .
H H30 -0.182801 1.117559 0.255916 0.201 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C27 . 1.343(16) ?
O1 H23 . 0.84 ?
N1 C3 . 1.365(16) ?
N1 C4 . 1.389(13) ?
O2 C33 . 1.368(15) ?
O2 H24 . 0.84 ?
N2 C3 . 1.362(14) ?
N2 H21 . 0.88 ?
N2 H22 . 0.88 ?
O3 C40 . 1.197(19) ?
N3 C1 . 1.150(15) ?
C1 C2 . 1.498(17) ?
C2 C3 . 1.357(17) ?
C2 C11 . 1.397(16) ?
C4 C38 . 1.355(17) ?
C4 C5 . 1.453(16) ?
N4 C31 . 1.104(17) ?
O4 C40 . 1.363(18) ?
O4 C41 . 1.435(18) ?
C5 C31 . 1.42(2) ?
C5 C6 . 1.424(15) ?
C6 C7 . 1.444(17) ?
C6 C20 . 1.536(18) ?
C7 C8 . 1.404(18) ?
C7 C29 . 1.440(17) ?
C8 C9 . 1.356(16) ?
C8 H12 . 0.95 ?
C9 C10 . 1.378(17) ?
C9 H14 . 0.95 ?
C10 C30 . 1.372(17) ?
C10 H1 . 0.95 ?
C11 C38 . 1.420(15) ?
C11 C12 . 1.468(18) ?
C12 C13 . 1.346(18) ?
C12 C17 . 1.466(17) ?
C13 C14 . 1.387(17) ?
C13 H2 . 0.95 ?
C14 C15 . 1.381(16) ?
C14 H3 . 0.95 ?
C15 C16 . 1.393(18) ?
C15 H20 . 0.95 ?
C16 C17 . 1.422(19) ?
C16 H19 . 0.95 ?
C17 C18 . 1.489(19) ?
C18 C38 . 1.531(16) ?
C18 C19 . 1.538(14) ?
C18 C21 . 1.561(16) ?
C19 C32 . 1.510(17) ?
C19 C20 . 1.564(16) ?
C19 H4 . 1.0 ?
C20 C28 . 1.550(14) ?
C20 C21 . 1.563(15) ?
C21 C22 . 1.492(15) ?
C21 H9 . 1.0 ?
C22 C23 . 1.370(19) ?
C22 C27 . 1.420(19) ?
C23 C24 . 1.359(16) ?
C23 H5 . 0.95 ?
C24 C25 . 1.392(18) ?
C24 H8 . 0.95 ?
C25 C26 . 1.35(2) ?
C25 H6 . 0.95 ?
C26 C27 . 1.365(17) ?
C26 H7 . 0.95 ?
C28 C29 . 1.477(19) ?
C28 H11 . 0.99 ?
C28 H10 . 0.99 ?
C29 C30 . 1.376(16) ?
C30 H13 . 0.95 ?
C32 C37 . 1.370(19) ?
C32 C33 . 1.421(18) ?
C33 C34 . 1.357(19) ?
C34 C35 . 1.38(2) ?
C34 H18 . 0.95 ?
C35 C36 . 1.41(2) ?
C35 H15 . 0.95 ?
C36 C37 . 1.380(19) ?
C36 H17 . 0.95 ?
C37 H16 . 0.95 ?
C39 C40 . 1.51(2) ?
C39 H27 . 0.98 ?
C39 H25 . 0.98 ?
C39 H26 . 0.98 ?
C41 C42 . 1.52(2) ?
C41 H28 . 0.99 ?
C41 H29 . 0.99 ?
C42 H31 . 0.98 ?
C42 H32 . 0.98 ?
C42 H30 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C27 O1 H23 . . 109.5 ?
C3 N1 C4 . . 118.1(10) ?
C33 O2 H24 . . 109.5 ?
C3 N2 H21 . . 120.0 ?
C3 N2 H22 . . 120.0 ?
H21 N2 H22 . . 120.0 ?
N3 C1 C2 . . 179.3(13) ?
C3 C2 C11 . . 122.5(11) ?
C3 C2 C1 . . 117.3(10) ?
C11 C2 C1 . . 120.2(11) ?
C2 C3 N2 . . 122.8(13) ?
C2 C3 N1 . . 121.9(10) ?
N2 C3 N1 . . 115.3(11) ?
C38 C4 N1 . . 120.1(11) ?
C38 C4 C5 . . 127.7(10) ?
N1 C4 C5 . . 112.2(11) ?
C40 O4 C41 . . 113.5(13) ?
C31 C5 C6 . . 118.1(11) ?
C31 C5 C4 . . 116.8(10) ?
C6 C5 C4 . . 125.1(12) ?
C5 C6 C7 . . 125.6(13) ?
C5 C6 C20 . . 124.1(11) ?
C7 C6 C20 . . 110.3(10) ?
C8 C7 C29 . . 116.9(12) ?
C8 C7 C6 . . 134.7(12) ?
C29 C7 C6 . . 108.4(12) ?
C9 C8 C7 . . 122.8(12) ?
C9 C8 H12 . . 118.6 ?
C7 C8 H12 . . 118.6 ?
C8 C9 C10 . . 119.4(13) ?
C8 C9 H14 . . 120.3 ?
C10 C9 H14 . . 120.3 ?
C30 C10 C9 . . 120.4(11) ?
C30 C10 H1 . . 119.8 ?
C9 C10 H1 . . 119.8 ?
C2 C11 C38 . . 114.1(12) ?
C2 C11 C12 . . 134.6(12) ?
C38 C11 C12 . . 111.2(11) ?
C13 C12 C17 . . 121.7(13) ?
C13 C12 C11 . . 133.7(12) ?
C17 C12 C11 . . 104.2(12) ?
C12 C13 C14 . . 119.4(12) ?
C12 C13 H2 . . 120.3 ?
C14 C13 H2 . . 120.3 ?
C15 C14 C13 . . 120.7(13) ?
C15 C14 H3 . . 119.7 ?
C13 C14 H3 . . 119.7 ?
C14 C15 C16 . . 122.5(13) ?
C14 C15 H20 . . 118.7 ?
C16 C15 H20 . . 118.7 ?
C15 C16 C17 . . 117.8(12) ?
C15 C16 H19 . . 121.1 ?
C17 C16 H19 . . 121.1 ?
C16 C17 C12 . . 117.6(14) ?
C16 C17 C18 . . 129.3(12) ?
C12 C17 C18 . . 113.1(13) ?
C17 C18 C38 . . 101.8(10) ?
C17 C18 C19 . . 120.8(10) ?
C38 C18 C19 . . 113.9(9) ?
C17 C18 C21 . . 119.9(10) ?
C38 C18 C21 . . 113.7(10) ?
C19 C18 C21 . . 87.4(8) ?
C32 C19 C18 . . 120.7(9) ?
C32 C19 C20 . . 125.0(11) ?
C18 C19 C20 . . 88.2(8) ?
C32 C19 H4 . . 106.9 ?
C18 C19 H4 . . 106.9 ?
C20 C19 H4 . . 106.9 ?
C6 C20 C28 . . 103.5(11) ?
C6 C20 C21 . . 117.1(8) ?
C28 C20 C21 . . 116.9(9) ?
C6 C20 C19 . . 114.2(9) ?
C28 C20 C19 . . 119.1(9) ?
C21 C20 C19 . . 86.4(9) ?
C22 C21 C18 . . 123.1(9) ?
C22 C21 C20 . . 122.1(11) ?
C18 C21 C20 . . 87.4(8) ?
C22 C21 H9 . . 107.4 ?
C18 C21 H9 . . 107.4 ?
C20 C21 H9 . . 107.4 ?
C23 C22 C27 . . 117.3(11) ?
C23 C22 C21 . . 122.0(12) ?
C27 C22 C21 . . 120.3(13) ?
C24 C23 C22 . . 123.4(13) ?
C24 C23 H5 . . 118.3 ?
C22 C23 H5 . . 118.3 ?
C23 C24 C25 . . 118.1(14) ?
C23 C24 H8 . . 120.9 ?
C25 C24 H8 . . 120.9 ?
C26 C25 C24 . . 120.0(12) ?
C26 C25 H6 . . 120.0 ?
C24 C25 H6 . . 120.0 ?
C25 C26 C27 . . 121.9(14) ?
C25 C26 H7 . . 119.0 ?
C27 C26 H7 . . 119.0 ?
O1 C27 C26 . . 123.6(14) ?
O1 C27 C22 . . 117.6(11) ?
C26 C27 C22 . . 118.8(15) ?
C29 C28 C20 . . 106.9(11) ?
C29 C28 H11 . . 110.3 ?
C20 C28 H11 . . 110.3 ?
C29 C28 H10 . . 110.3 ?
C20 C28 H10 . . 110.3 ?
H11 C28 H10 . . 108.6 ?
C30 C29 C7 . . 118.8(14) ?
C30 C29 C28 . . 130.3(13) ?
C7 C29 C28 . . 110.9(11) ?
C10 C30 C29 . . 121.8(13) ?
C10 C30 H13 . . 119.1 ?
C29 C30 H13 . . 119.1 ?
N4 C31 C5 . . 175.0(15) ?
C37 C32 C33 . . 115.5(13) ?
C37 C32 C19 . . 122.5(12) ?
C33 C32 C19 . . 121.8(12) ?
C34 C33 O2 . . 121.8(13) ?
C34 C33 C32 . . 122.9(13) ?
O2 C33 C32 . . 115.2(12) ?
C33 C34 C35 . . 118.7(15) ?
C33 C34 H18 . . 120.7 ?
C35 C34 H18 . . 120.7 ?
C34 C35 C36 . . 121.3(14) ?
C34 C35 H15 . . 119.4 ?
C36 C35 H15 . . 119.4 ?
C37 C36 C35 . . 117.1(15) ?
C37 C36 H17 . . 121.5 ?
C35 C36 H17 . . 121.5 ?
C32 C37 C36 . . 124.3(15) ?
C32 C37 H16 . . 117.8 ?
C36 C37 H16 . . 117.8 ?
C4 C38 C11 . . 123.2(10) ?
C4 C38 C18 . . 127.2(10) ?
C11 C38 C18 . . 109.6(11) ?
C40 C39 H27 . . 109.5 ?
C40 C39 H25 . . 109.5 ?
H27 C39 H25 . . 109.5 ?
C40 C39 H26 . . 109.5 ?
H27 C39 H26 . . 109.5 ?
H25 C39 H26 . . 109.5 ?
O3 C40 O4 . . 120.4(19) ?
O3 C40 C39 . . 129.4(17) ?
O4 C40 C39 . . 110.2(15) ?
O4 C41 C42 . . 106.7(14) ?
O4 C41 H28 . . 110.4 ?
C42 C41 H28 . . 110.4 ?
O4 C41 H29 . . 110.4 ?
C42 C41 H29 . . 110.4 ?
H28 C41 H29 . . 108.6 ?
C41 C42 H31 . . 109.5 ?
C41 C42 H32 . . 109.5 ?
H31 C42 H32 . . 109.5 ?
C41 C42 H30 . . 109.5 ?
H31 C42 H30 . . 109.5 ?
H32 C42 H30 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 C2 C3 N2 . . . . -179.5(9) ?
C1 C2 C3 N2 . . . . -0.6(15) ?
C11 C2 C3 N1 . . . . 2.1(16) ?
C1 C2 C3 N1 . . . . -179.0(9) ?
C4 N1 C3 C2 . . . . -2.4(14) ?
C4 N1 C3 N2 . . . . 179.1(8) ?
C3 N1 C4 C38 . . . . 2.4(13) ?
C3 N1 C4 C5 . . . . -178.0(8) ?
C38 C4 C5 C31 . . . . 178.5(10) ?
N1 C4 C5 C31 . . . . -1.0(13) ?
C38 C4 C5 C6 . . . . -0.4(17) ?
N1 C4 C5 C6 . . . . -180.0(9) ?
C31 C5 C6 C7 . . . . 0.4(15) ?
C4 C5 C6 C7 . . . . 179.3(10) ?
C31 C5 C6 C20 . . . . 179.2(10) ?
C4 C5 C6 C20 . . . . -1.8(16) ?
C5 C6 C7 C8 . . . . -3.2(19) ?
C20 C6 C7 C8 . . . . 177.9(11) ?
C5 C6 C7 C29 . . . . 176.7(9) ?
C20 C6 C7 C29 . . . . -2.2(11) ?
C29 C7 C8 C9 . . . . 0.2(16) ?
C6 C7 C8 C9 . . . . -179.9(11) ?
C7 C8 C9 C10 . . . . 0.2(18) ?
C8 C9 C10 C30 . . . . -1.1(19) ?
C3 C2 C11 C38 . . . . -1.7(15) ?
C1 C2 C11 C38 . . . . 179.4(9) ?
C3 C2 C11 C12 . . . . -178.6(11) ?
C1 C2 C11 C12 . . . . 2.6(18) ?
C2 C11 C12 C13 . . . . -8.(2) ?
C38 C11 C12 C13 . . . . 174.8(12) ?
C2 C11 C12 C17 . . . . 179.0(11) ?
C38 C11 C12 C17 . . . . 2.1(12) ?
C17 C12 C13 C14 . . . . -5.2(18) ?
C11 C12 C13 C14 . . . . -177.0(11) ?
C12 C13 C14 C15 . . . . 3.4(17) ?
C13 C14 C15 C16 . . . . -2.5(17) ?
C14 C15 C16 C17 . . . . 3.3(17) ?
C15 C16 C17 C12 . . . . -4.8(16) ?
C15 C16 C17 C18 . . . . 175.7(11) ?
C13 C12 C17 C16 . . . . 6.0(17) ?
C11 C12 C17 C16 . . . . 179.8(10) ?
C13 C12 C17 C18 . . . . -174.5(10) ?
C11 C12 C17 C18 . . . . -0.6(12) ?
C16 C17 C18 C38 . . . . 178.6(11) ?
C12 C17 C18 C38 . . . . -0.9(12) ?
C16 C17 C18 C19 . . . . 51.3(18) ?
C12 C17 C18 C19 . . . . -128.1(11) ?
C16 C17 C18 C21 . . . . -54.9(16) ?
C12 C17 C18 C21 . . . . 125.6(11) ?
C17 C18 C19 C32 . . . . 81.5(15) ?
C38 C18 C19 C32 . . . . -40.1(16) ?
C21 C18 C19 C32 . . . . -154.9(12) ?
C17 C18 C19 C20 . . . . -148.0(12) ?
C38 C18 C19 C20 . . . . 90.4(11) ?
C21 C18 C19 C20 . . . . -24.4(9) ?
C5 C6 C20 C28 . . . . -177.4(9) ?
C7 C6 C20 C28 . . . . 1.6(11) ?
C5 C6 C20 C21 . . . . -47.1(14) ?
C7 C6 C20 C21 . . . . 131.8(9) ?
C5 C6 C20 C19 . . . . 51.6(13) ?
C7 C6 C20 C19 . . . . -129.4(9) ?
C32 C19 C20 C6 . . . . 33.2(14) ?
C18 C19 C20 C6 . . . . -93.8(10) ?
C32 C19 C20 C28 . . . . -89.7(14) ?
C18 C19 C20 C28 . . . . 143.3(11) ?
C32 C19 C20 C21 . . . . 151.4(10) ?
C18 C19 C20 C21 . . . . 24.4(8) ?
C17 C18 C21 C22 . . . . -84.0(15) ?
C38 C18 C21 C22 . . . . 36.7(15) ?
C19 C18 C21 C22 . . . . 151.7(12) ?
C17 C18 C21 C20 . . . . 148.8(10) ?
C38 C18 C21 C20 . . . . -90.5(10) ?
C19 C18 C21 C20 . . . . 24.4(8) ?
C6 C20 C21 C22 . . . . -36.6(15) ?
C28 C20 C21 C22 . . . . 87.0(14) ?
C19 C20 C21 C22 . . . . -152.1(10) ?
C6 C20 C21 C18 . . . . 91.4(11) ?
C28 C20 C21 C18 . . . . -145.0(11) ?
C19 C20 C21 C18 . . . . -24.0(8) ?
C18 C21 C22 C23 . . . . -135.4(12) ?
C20 C21 C22 C23 . . . . -25.3(17) ?
C18 C21 C22 C27 . . . . 52.7(16) ?
C20 C21 C22 C27 . . . . 162.9(10) ?
C27 C22 C23 C24 . . . . -5.7(19) ?
C21 C22 C23 C24 . . . . -177.8(11) ?
C22 C23 C24 C25 . . . . 2.8(19) ?
C23 C24 C25 C26 . . . . -2.2(19) ?
C24 C25 C26 C27 . . . . 5.(2) ?
C25 C26 C27 O1 . . . . 172.2(12) ?
C25 C26 C27 C22 . . . . -8.0(18) ?
C23 C22 C27 O1 . . . . -172.1(11) ?
C21 C22 C27 O1 . . . . 0.1(17) ?
C23 C22 C27 C26 . . . . 8.1(17) ?
C21 C22 C27 C26 . . . . -179.7(11) ?
C6 C20 C28 C29 . . . . -0.4(10) ?
C21 C20 C28 C29 . . . . -130.8(10) ?
C19 C20 C28 C29 . . . . 127.6(11) ?
C8 C7 C29 C30 . . . . 0.2(15) ?
C6 C7 C29 C30 . . . . -179.7(9) ?
C8 C7 C29 C28 . . . . -178.1(10) ?
C6 C7 C29 C28 . . . . 1.9(12) ?
C20 C28 C29 C30 . . . . -179.0(11) ?
C20 C28 C29 C7 . . . . -0.9(12) ?
C9 C10 C30 C29 . . . . 1.5(18) ?
C7 C29 C30 C10 . . . . -1.0(16) ?
C28 C29 C30 C10 . . . . 176.9(11) ?
C18 C19 C32 C37 . . . . -28.8(18) ?
C20 C19 C32 C37 . . . . -140.6(13) ?
C18 C19 C32 C33 . . . . 156.9(12) ?
C20 C19 C32 C33 . . . . 45.1(16) ?
C37 C32 C33 C34 . . . . 3.(2) ?
C19 C32 C33 C34 . . . . 177.7(13) ?
C37 C32 C33 O2 . . . . -178.8(12) ?
C19 C32 C33 O2 . . . . -4.1(18) ?
O2 C33 C34 C35 . . . . 176.3(14) ?
C32 C33 C34 C35 . . . . -6.(2) ?
C33 C34 C35 C36 . . . . 5.(2) ?
C34 C35 C36 C37 . . . . -1.(2) ?
C33 C32 C37 C36 . . . . 1.(2) ?
C19 C32 C37 C36 . . . . -174.1(13) ?
C35 C36 C37 C32 . . . . -1.(2) ?
N1 C4 C38 C11 . . . . -2.3(15) ?
C5 C4 C38 C11 . . . . 178.3(10) ?
N1 C4 C38 C18 . . . . -179.7(8) ?
C5 C4 C38 C18 . . . . 0.8(17) ?
C2 C11 C38 C4 . . . . 1.8(15) ?
C12 C11 C38 C4 . . . . 179.4(9) ?
C2 C11 C38 C18 . . . . 179.7(8) ?
C12 C11 C38 C18 . . . . -2.7(12) ?
C17 C18 C38 C4 . . . . 179.9(10) ?
C19 C18 C38 C4 . . . . -48.5(15) ?
C21 C18 C38 C4 . . . . 49.5(14) ?
C17 C18 C38 C11 . . . . 2.1(11) ?
C19 C18 C38 C11 . . . . 133.8(10) ?
C21 C18 C38 C11 . . . . -128.2(9) ?
C41 O4 C40 O3 . . . . 2.6(17) ?
C41 O4 C40 C39 . . . . -179.2(11) ?
C40 O4 C41 C42 . . . . 179.6(10) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H23 N1 2_646 0.84 2.45 3.122(14) 138.2 ?
O1 H23 N4 2_646 0.84 2.49 3.014(13) 121.8 ?
O2 H24 O3 . 0.84 1.90 2.692(14) 155.9 ?
N2 H21 N3 3_667 0.88 2.33 3.180(14) 161.0 ?
N2 H22 O1 2_656 0.88 2.28 3.082(15) 151.0 ?
C39 H27 O2 . 0.98 2.65 3.338(19) 127.2 ?

####################################################################### 
# 
# 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_hd_fjy38
_database_code_depnum_ccdc_archive 'CCDC 2408562'
loop_
_audit_author_name
_audit_author_address
'Zhang Chuanbao'
;Henan University
China
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C38 H24 N4 O, C H2 Cl2'
_chemical_formula_sum            'C39 H26 Cl2 N4 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         637.54

_chemical_melting_point          ?

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

_cell_length_a                   11.1010(3)
_cell_length_b                   10.5875(3)
_cell_length_c                   26.8424(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.4050(10)
_cell_angle_gamma                90
_cell_volume                     3135.14(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      3.3136
_cell_measurement_theta_max      68.6339
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320

_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            26650
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         68.63
_diffrn_reflns_theta_full        68.63
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31

_refine_special_details          
;
;

_reflns_number_total             5763
_reflns_number_gt                5064
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1722
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         5763
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1088P)²+1.1055P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.65363(8) 0.21668(10) 0.52276(3) 0.0783(3) Uani d . . . 1 . .
O O1 0.34996(13) 0.35112(14) 0.81557(5) 0.0321(3) Uani d . . . 1 . .
Cl Cl2 0.86590(7) 0.34127(6) 0.49122(3) 0.0566(2) Uani d . . . 1 . .
N N1 0.7931(2) 0.2950(3) 0.65157(8) 0.0535(6) Uani d . . . 1 . .
N N2 0.91093(19) 0.5392(2) 0.76622(8) 0.0417(5) Uani d . . . 1 . .
N N3 1.04830(18) 0.5264(2) 0.91994(8) 0.0460(5) Uani d . . . 1 . .
C C1 0.7513(3) 0.3454(3) 0.53103(12) 0.0603(8) Uani d . . . 1 . .
H H1 0.788918 0.347088 0.566251 0.072 Uiso calc U . R 1 . .
H H2 0.703969 0.42415 0.524787 0.072 Uiso calc U . R 1 . .
C C2 0.7950(2) 0.2609(2) 0.99814(8) 0.0393(5) Uani d . . . 1 . .
H H3 0.835668 0.27219 1.030899 0.047 Uiso calc U . R 1 . .
C C3 0.8294(2) 0.3318(2) 0.95878(8) 0.0339(5) Uani d . . . 1 . .
H H25 0.893124 0.391768 0.96417 0.041 Uiso calc U . R 1 . .
C C4 0.76833(18) 0.31326(18) 0.91089(7) 0.0285(4) Uani d . . . 1 . .
N N4 0.81658(17) 0.21328(18) 0.77438(7) 0.0345(4) Uani d . . . 1 . .
H H26 0.84358 0.1937 0.803845 0.052 Uiso calc U . R 1 . .
C C5 0.78485(17) 0.37315(18) 0.86328(7) 0.0265(4) Uani d . . . 1 . .
C C6 0.67964(17) 0.33382(17) 0.82373(7) 0.0252(4) Uani d . . . 1 . .
C C7 0.59175(16) 0.45084(17) 0.81473(7) 0.0228(4) Uani d . . . 1 . .
H H21 0.643333 0.527447 0.812056 0.027 Uiso calc U . R 1 . .
C C8 0.50420(16) 0.44231(17) 0.76602(7) 0.0236(4) Uani d . . . 1 . .
C C9 0.40899(17) 0.33559(17) 0.77088(7) 0.0252(4) Uani d . . . 1 . .
H H16 0.452706 0.252846 0.773225 0.03 Uiso calc U . R 1 . .
C C10 0.30826(18) 0.32775(18) 0.72774(7) 0.0277(4) Uani d . . . 1 . .
C C11 0.32688(19) 0.2549(2) 0.68603(8) 0.0329(4) Uani d . . . 1 . .
H H19 0.400297 0.209087 0.685444 0.04 Uiso calc U . R 1 . .
C C12 0.2379(2) 0.2492(2) 0.64525(8) 0.0408(5) Uani d . . . 1 . .
H H20 0.251238 0.200388 0.616692 0.049 Uiso calc U . R 1 . .
C C13 0.1306(2) 0.3142(3) 0.64609(9) 0.0445(6) Uani d . . . 1 . .
H H4 0.070357 0.310683 0.618039 0.053 Uiso calc U . R 1 . .
C C14 0.7010(2) 0.1728(2) 0.99010(8) 0.0421(5) Uani d . . . 1 . .
H H5 0.678111 0.125319 1.01756 0.051 Uiso calc U . R 1 . .
C C15 0.67516(18) 0.22455(18) 0.90301(7) 0.0290(4) Uani d . . . 1 . .
C C16 0.62255(18) 0.21869(18) 0.84923(7) 0.0282(4) Uani d . . . 1 . .
H H22 0.53312 0.225977 0.846239 0.034 Uiso calc U . R 1 . .
H H23 0.644371 0.138292 0.833676 0.034 Uiso calc U . R 1 . .
C C17 0.57335(17) 0.41389(17) 0.72176(7) 0.0242(4) Uani d . . . 1 . .
C C18 0.67464(18) 0.34172(18) 0.72690(7) 0.0262(4) Uani d . . . 1 . .
C C19 0.7410(2) 0.3151(2) 0.68526(8) 0.0350(5) Uani d . . . 1 . .
C C20 0.72906(17) 0.29033(18) 0.77530(7) 0.0272(4) Uani d . . . 1 . .
C C21 0.51863(17) 0.48563(18) 0.67871(7) 0.0261(4) Uani d . . . 1 . .
C C22 0.5376(2) 0.4794(2) 0.62799(8) 0.0338(4) Uani d . . . 1 . .
H H11 0.589148 0.416868 0.616356 0.041 Uiso calc U . R 1 . .
C C23 0.4793(2) 0.5667(3) 0.59535(8) 0.0441(6) Uani d . . . 1 . .
H H6 0.492442 0.56545 0.560983 0.053 Uiso calc U . R 1 . .
C C24 0.4017(2) 0.6561(2) 0.61222(9) 0.0447(6) Uani d . . . 1 . .
H H10 0.361927 0.714597 0.589089 0.054 Uiso calc U . R 1 . .
C C25 0.3812(2) 0.6616(2) 0.66235(8) 0.0352(5) Uani d . . . 1 . .
H H9 0.32787 0.722878 0.673584 0.042 Uiso calc U . R 1 . .
C C26 0.44039(16) 0.57540(18) 0.69568(7) 0.0254(4) Uani d . . . 1 . .
C C27 0.44016(17) 0.56963(17) 0.75172(7) 0.0252(4) Uani d . . . 1 . .
H H7 0.356406 0.570237 0.761093 0.03 Uiso calc U . R 1 . .
H H8 0.485573 0.641467 0.768279 0.03 Uiso calc U . R 1 . .
C C28 0.40279(18) 0.41977(18) 0.85577(7) 0.0266(4) Uani d . . . 1 . .
C C29 0.33214(19) 0.4341(2) 0.89511(8) 0.0310(4) Uani d . . . 1 . .
H H15 0.253818 0.39702 0.893164 0.037 Uiso calc U . R 1 . .
C C30 0.3765(2) 0.5023(2) 0.93688(7) 0.0331(4) Uani d . . . 1 . .
H H12 0.328902 0.511587 0.96396 0.04 Uiso calc U . R 1 . .
C C31 0.4905(2) 0.5577(2) 0.93955(7) 0.0329(4) Uani d . . . 1 . .
H H13 0.520639 0.605412 0.968238 0.039 Uiso calc U . R 1 . .
C C32 0.56033(18) 0.54294(18) 0.90008(7) 0.0281(4) Uani d . . . 1 . .
H H14 0.637814 0.581811 0.901812 0.034 Uiso calc U . R 1 . .
C C33 0.51827(17) 0.47192(17) 0.85798(7) 0.0244(4) Uani d . . . 1 . .
C C34 0.19943(18) 0.3917(2) 0.72858(8) 0.0324(4) Uani d . . . 1 . .
H H17 0.185713 0.440528 0.757104 0.039 Uiso calc U . R 1 . .
C C35 0.1105(2) 0.3848(2) 0.68801(9) 0.0417(5) Uani d . . . 1 . .
H H18 0.03591 0.428353 0.6889 0.05 Uiso calc U . R 1 . .
C C36 0.87606(18) 0.45186(19) 0.85337(8) 0.0289(4) Uani d . . . 1 . .
C C37 0.89159(18) 0.4996(2) 0.80437(8) 0.0325(4) Uani d . . . 1 . .
C C38 0.97131(19) 0.4920(2) 0.89097(8) 0.0341(5) Uani d . . . 1 . .
C C39 0.6409(2) 0.1537(2) 0.94270(8) 0.0363(5) Uani d . . . 1 . .
H H24 0.577404 0.093399 0.937391 0.044 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C1 . 1.741(3) ?
O1 C28 . 1.377(2) ?
O1 C9 . 1.439(2) ?
Cl2 C1 . 1.751(3) ?
N1 C19 . 1.146(3) ?
N2 C37 . 1.149(3) ?
N3 C38 . 1.149(3) ?
C1 H1 . 0.99 ?
C1 H2 . 0.99 ?
C2 C3 . 1.384(3) ?
C2 C14 . 1.399(4) ?
C2 H3 . 0.95 ?
C3 C4 . 1.398(3) ?
C3 H25 . 0.95 ?
C4 C15 . 1.396(3) ?
C4 C5 . 1.457(3) ?
N4 C20 . 1.271(3) ?
N4 H26 . 0.84 ?
C5 C36 . 1.360(3) ?
C5 C6 . 1.545(3) ?
C6 C20 . 1.537(3) ?
C6 C16 . 1.566(3) ?
C6 C7 . 1.579(2) ?
C7 C33 . 1.508(2) ?
C7 C8 . 1.542(2) ?
C7 H21 . 1.0 ?
C8 C17 . 1.515(2) ?
C8 C27 . 1.552(2) ?
C8 C9 . 1.563(3) ?
C9 C10 . 1.520(3) ?
C9 H16 . 1.0 ?
C10 C34 . 1.387(3) ?
C10 C11 . 1.394(3) ?
C11 C12 . 1.391(3) ?
C11 H19 . 0.95 ?
C12 C13 . 1.378(4) ?
C12 H20 . 0.95 ?
C13 C35 . 1.390(4) ?
C13 H4 . 0.95 ?
C14 C39 . 1.384(3) ?
C14 H5 . 0.95 ?
C15 C39 . 1.390(3) ?
C15 C16 . 1.497(3) ?
C16 H22 . 0.99 ?
C16 H23 . 0.99 ?
C17 C18 . 1.354(3) ?
C17 C21 . 1.458(3) ?
C18 C19 . 1.434(3) ?
C18 C20 . 1.474(3) ?
C21 C26 . 1.398(3) ?
C21 C22 . 1.402(3) ?
C22 C23 . 1.384(3) ?
C22 H11 . 0.95 ?
C23 C24 . 1.389(3) ?
C23 H6 . 0.95 ?
C24 C25 . 1.391(3) ?
C24 H10 . 0.95 ?
C25 C26 . 1.391(3) ?
C25 H9 . 0.95 ?
C26 C27 . 1.506(2) ?
C27 H7 . 0.99 ?
C27 H8 . 0.99 ?
C28 C33 . 1.391(3) ?
C28 C29 . 1.392(3) ?
C29 C30 . 1.378(3) ?
C29 H15 . 0.95 ?
C30 C31 . 1.390(3) ?
C30 H12 . 0.95 ?
C31 C32 . 1.389(3) ?
C31 H13 . 0.95 ?
C32 C33 . 1.394(3) ?
C32 H14 . 0.95 ?
C34 C35 . 1.388(3) ?
C34 H17 . 0.95 ?
C35 H18 . 0.95 ?
C36 C37 . 1.437(3) ?
C36 C38 . 1.442(3) ?
C39 H24 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C28 O1 C9 . . 121.33(15) ?
Cl1 C1 Cl2 . . 112.79(18) ?
Cl1 C1 H1 . . 109.0 ?
Cl2 C1 H1 . . 109.0 ?
Cl1 C1 H2 . . 109.0 ?
Cl2 C1 H2 . . 109.0 ?
H1 C1 H2 . . 107.8 ?
C3 C2 C14 . . 120.5(2) ?
C3 C2 H3 . . 119.7 ?
C14 C2 H3 . . 119.7 ?
C2 C3 C4 . . 118.6(2) ?
C2 C3 H25 . . 120.7 ?
C4 C3 H25 . . 120.7 ?
C15 C4 C3 . . 120.58(19) ?
C15 C4 C5 . . 108.88(17) ?
C3 C4 C5 . . 130.54(19) ?
C20 N4 H26 . . 109.5 ?
C36 C5 C4 . . 127.42(18) ?
C36 C5 C6 . . 123.56(17) ?
C4 C5 C6 . . 109.02(16) ?
C20 C6 C5 . . 110.37(15) ?
C20 C6 C16 . . 109.66(15) ?
C5 C6 C16 . . 102.78(15) ?
C20 C6 C7 . . 112.24(15) ?
C5 C6 C7 . . 107.49(14) ?
C16 C6 C7 . . 113.85(15) ?
C33 C7 C8 . . 108.51(14) ?
C33 C7 C6 . . 112.11(14) ?
C8 C7 C6 . . 113.83(14) ?
C33 C7 H21 . . 107.4 ?
C8 C7 H21 . . 107.4 ?
C6 C7 H21 . . 107.4 ?
C17 C8 C7 . . 110.48(15) ?
C17 C8 C27 . . 103.69(14) ?
C7 C8 C27 . . 112.75(14) ?
C17 C8 C9 . . 109.18(14) ?
C7 C8 C9 . . 109.86(14) ?
C27 C8 C9 . . 110.69(15) ?
O1 C9 C10 . . 106.06(15) ?
O1 C9 C8 . . 111.23(14) ?
C10 C9 C8 . . 115.02(15) ?
O1 C9 H16 . . 108.1 ?
C10 C9 H16 . . 108.1 ?
C8 C9 H16 . . 108.1 ?
C34 C10 C11 . . 119.38(19) ?
C34 C10 C9 . . 121.94(18) ?
C11 C10 C9 . . 118.68(18) ?
C12 C11 C10 . . 120.0(2) ?
C12 C11 H19 . . 120.0 ?
C10 C11 H19 . . 120.0 ?
C13 C12 C11 . . 120.3(2) ?
C13 C12 H20 . . 119.8 ?
C11 C12 H20 . . 119.8 ?
C12 C13 C35 . . 119.9(2) ?
C12 C13 H4 . . 120.0 ?
C35 C13 H4 . . 120.0 ?
C39 C14 C2 . . 120.9(2) ?
C39 C14 H5 . . 119.5 ?
C2 C14 H5 . . 119.5 ?
C39 C15 C4 . . 120.55(19) ?
C39 C15 C16 . . 127.30(19) ?
C4 C15 C16 . . 112.15(17) ?
C15 C16 C6 . . 104.82(15) ?
C15 C16 H22 . . 110.8 ?
C6 C16 H22 . . 110.8 ?
C15 C16 H23 . . 110.8 ?
C6 C16 H23 . . 110.8 ?
H22 C16 H23 . . 108.9 ?
C18 C17 C21 . . 130.01(17) ?
C18 C17 C8 . . 121.33(17) ?
C21 C17 C8 . . 108.39(15) ?
C17 C18 C19 . . 121.66(18) ?
C17 C18 C20 . . 123.53(17) ?
C19 C18 C20 . . 114.74(17) ?
N1 C19 C18 . . 179.0(2) ?
N4 C20 C18 . . 117.31(17) ?
N4 C20 C6 . . 123.68(18) ?
C18 C20 C6 . . 119.00(16) ?
C26 C21 C22 . . 120.98(18) ?
C26 C21 C17 . . 108.36(16) ?
C22 C21 C17 . . 130.59(18) ?
C23 C22 C21 . . 118.21(19) ?
C23 C22 H11 . . 120.9 ?
C21 C22 H11 . . 120.9 ?
C22 C23 C24 . . 120.8(2) ?
C22 C23 H6 . . 119.6 ?
C24 C23 H6 . . 119.6 ?
C23 C24 C25 . . 121.2(2) ?
C23 C24 H10 . . 119.4 ?
C25 C24 H10 . . 119.4 ?
C26 C25 C24 . . 118.6(2) ?
C26 C25 H9 . . 120.7 ?
C24 C25 H9 . . 120.7 ?
C25 C26 C21 . . 120.18(18) ?
C25 C26 C27 . . 128.03(18) ?
C21 C26 C27 . . 111.62(16) ?
C26 C27 C8 . . 103.33(14) ?
C26 C27 H7 . . 111.1 ?
C8 C27 H7 . . 111.1 ?
C26 C27 H8 . . 111.1 ?
C8 C27 H8 . . 111.1 ?
H7 C27 H8 . . 109.1 ?
O1 C28 C33 . . 123.57(17) ?
O1 C28 C29 . . 115.16(17) ?
C33 C28 C29 . . 121.27(18) ?
C30 C29 C28 . . 119.60(19) ?
C30 C29 H15 . . 120.2 ?
C28 C29 H15 . . 120.2 ?
C29 C30 C31 . . 120.25(18) ?
C29 C30 H12 . . 119.9 ?
C31 C30 H12 . . 119.9 ?
C32 C31 C30 . . 119.71(19) ?
C32 C31 H13 . . 120.1 ?
C30 C31 H13 . . 120.1 ?
C31 C32 C33 . . 120.94(19) ?
C31 C32 H14 . . 119.5 ?
C33 C32 H14 . . 119.5 ?
C28 C33 C32 . . 118.19(17) ?
C28 C33 C7 . . 118.92(16) ?
C32 C33 C7 . . 122.89(17) ?
C10 C34 C35 . . 120.4(2) ?
C10 C34 H17 . . 119.8 ?
C35 C34 H17 . . 119.8 ?
C34 C35 C13 . . 120.0(2) ?
C34 C35 H18 . . 120.0 ?
C13 C35 H18 . . 120.0 ?
C5 C36 C37 . . 124.22(18) ?
C5 C36 C38 . . 123.18(19) ?
C37 C36 C38 . . 112.55(18) ?
N2 C37 C36 . . 176.0(2) ?
N3 C38 C36 . . 178.0(3) ?
C14 C39 C15 . . 118.7(2) ?
C14 C39 H24 . . 120.6 ?
C15 C39 H24 . . 120.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C14 C2 C3 C4 . . . . -0.1(3) ?
C2 C3 C4 C15 . . . . -0.4(3) ?
C2 C3 C4 C5 . . . . -179.9(2) ?
C15 C4 C5 C36 . . . . -170.47(19) ?
C3 C4 C5 C36 . . . . 9.1(4) ?
C15 C4 C5 C6 . . . . 9.7(2) ?
C3 C4 C5 C6 . . . . -170.7(2) ?
C36 C5 C6 C20 . . . . 48.5(2) ?
C4 C5 C6 C20 . . . . -131.74(17) ?
C36 C5 C6 C16 . . . . 165.36(18) ?
C4 C5 C6 C16 . . . . -14.85(19) ?
C36 C5 C6 C7 . . . . -74.2(2) ?
C4 C5 C6 C7 . . . . 105.56(17) ?
C20 C6 C7 C33 . . . . 164.87(15) ?
C5 C6 C7 C33 . . . . -73.60(18) ?
C16 C6 C7 C33 . . . . 39.5(2) ?
C20 C6 C7 C8 . . . . 41.2(2) ?
C5 C6 C7 C8 . . . . 162.76(15) ?
C16 C6 C7 C8 . . . . -84.10(19) ?
C33 C7 C8 C17 . . . . -176.88(14) ?
C6 C7 C8 C17 . . . . -51.3(2) ?
C33 C7 C8 C27 . . . . 67.62(19) ?
C6 C7 C8 C27 . . . . -166.81(15) ?
C33 C7 C8 C9 . . . . -56.35(18) ?
C6 C7 C8 C9 . . . . 69.22(19) ?
C28 O1 C9 C10 . . . . -147.87(17) ?
C28 O1 C9 C8 . . . . -22.1(2) ?
C17 C8 C9 O1 . . . . 173.79(15) ?
C7 C8 C9 O1 . . . . 52.5(2) ?
C27 C8 C9 O1 . . . . -72.68(18) ?
C17 C8 C9 C10 . . . . -65.6(2) ?
C7 C8 C9 C10 . . . . 173.07(15) ?
C27 C8 C9 C10 . . . . 47.9(2) ?
O1 C9 C10 C34 . . . . 31.7(2) ?
C8 C9 C10 C34 . . . . -91.7(2) ?
O1 C9 C10 C11 . . . . -148.93(18) ?
C8 C9 C10 C11 . . . . 87.7(2) ?
C34 C10 C11 C12 . . . . 1.5(3) ?
C9 C10 C11 C12 . . . . -177.88(19) ?
C10 C11 C12 C13 . . . . -0.8(3) ?
C11 C12 C13 C35 . . . . -0.6(4) ?
C3 C2 C14 C39 . . . . 0.5(4) ?
C3 C4 C15 C39 . . . . 0.5(3) ?
C5 C4 C15 C39 . . . . -179.94(19) ?
C3 C4 C15 C16 . . . . -179.53(18) ?
C5 C4 C15 C16 . . . . 0.1(2) ?
C39 C15 C16 C6 . . . . 170.5(2) ?
C4 C15 C16 C6 . . . . -9.5(2) ?
C20 C6 C16 C15 . . . . 131.60(16) ?
C5 C6 C16 C15 . . . . 14.20(19) ?
C7 C6 C16 C15 . . . . -101.72(17) ?
C7 C8 C17 C18 . . . . 32.7(2) ?
C27 C8 C17 C18 . . . . 153.80(17) ?
C9 C8 C17 C18 . . . . -88.2(2) ?
C7 C8 C17 C21 . . . . -141.81(15) ?
C27 C8 C17 C21 . . . . -20.75(19) ?
C9 C8 C17 C21 . . . . 97.27(17) ?
C21 C17 C18 C19 . . . . -6.3(3) ?
C8 C17 C18 C19 . . . . -179.59(18) ?
C21 C17 C18 C20 . . . . 170.29(18) ?
C8 C17 C18 C20 . . . . -3.0(3) ?
C17 C18 C20 N4 . . . . 172.84(19) ?
C19 C18 C20 N4 . . . . -10.3(3) ?
C17 C18 C20 C6 . . . . -8.3(3) ?
C19 C18 C20 C6 . . . . 168.52(18) ?
C5 C6 C20 N4 . . . . 47.5(3) ?
C16 C6 C20 N4 . . . . -65.1(2) ?
C7 C6 C20 N4 . . . . 167.32(19) ?
C5 C6 C20 C18 . . . . -131.30(18) ?
C16 C6 C20 C18 . . . . 116.16(18) ?
C7 C6 C20 C18 . . . . -11.4(2) ?
C18 C17 C21 C26 . . . . -160.99(19) ?
C8 C17 C21 C26 . . . . 12.9(2) ?
C18 C17 C21 C22 . . . . 16.0(4) ?
C8 C17 C21 C22 . . . . -170.0(2) ?
C26 C21 C22 C23 . . . . 1.7(3) ?
C17 C21 C22 C23 . . . . -175.0(2) ?
C21 C22 C23 C24 . . . . -1.5(4) ?
C22 C23 C24 C25 . . . . 0.7(4) ?
C23 C24 C25 C26 . . . . 0.1(4) ?
C24 C25 C26 C21 . . . . 0.0(3) ?
C24 C25 C26 C27 . . . . 174.7(2) ?
C22 C21 C26 C25 . . . . -0.9(3) ?
C17 C21 C26 C25 . . . . 176.44(18) ?
C22 C21 C26 C27 . . . . -176.48(18) ?
C17 C21 C26 C27 . . . . 0.9(2) ?
C25 C26 C27 C8 . . . . 171.2(2) ?
C21 C26 C27 C8 . . . . -13.7(2) ?
C17 C8 C27 C26 . . . . 20.17(18) ?
C7 C8 C27 C26 . . . . 139.69(15) ?
C9 C8 C27 C26 . . . . -96.80(16) ?
C9 O1 C28 C33 . . . . -4.2(3) ?
C9 O1 C28 C29 . . . . 175.90(17) ?
O1 C28 C29 C30 . . . . -179.38(18) ?
C33 C28 C29 C30 . . . . 0.7(3) ?
C28 C29 C30 C31 . . . . 0.7(3) ?
C29 C30 C31 C32 . . . . -0.6(3) ?
C30 C31 C32 C33 . . . . -0.8(3) ?
O1 C28 C33 C32 . . . . 178.00(17) ?
C29 C28 C33 C32 . . . . -2.1(3) ?
O1 C28 C33 C7 . . . . -1.2(3) ?
C29 C28 C33 C7 . . . . 178.63(17) ?
C31 C32 C33 C28 . . . . 2.2(3) ?
C31 C32 C33 C7 . . . . -178.63(17) ?
C8 C7 C33 C28 . . . . 32.1(2) ?
C6 C7 C33 C28 . . . . -94.52(19) ?
C8 C7 C33 C32 . . . . -147.15(17) ?
C6 C7 C33 C32 . . . . 86.3(2) ?
C11 C10 C34 C35 . . . . -0.9(3) ?
C9 C10 C34 C35 . . . . 178.5(2) ?
C10 C34 C35 C13 . . . . -0.4(3) ?
C12 C13 C35 C34 . . . . 1.2(4) ?
C4 C5 C36 C37 . . . . 174.87(19) ?
C6 C5 C36 C37 . . . . -5.4(3) ?
C4 C5 C36 C38 . . . . -2.2(3) ?
C6 C5 C36 C38 . . . . 177.51(18) ?
C2 C14 C39 C15 . . . . -0.4(4) ?
C4 C15 C39 C14 . . . . -0.1(3) ?
C16 C15 C39 C14 . . . . 179.9(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 N1 . 0.99 2.35 3.261(4) 152.4 ?

####################################################################### 
# 
# 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_hd_fjy29
_database_code_depnum_ccdc_archive 'CCDC 2408559'
loop_
_audit_author_name
_audit_author_address
'Zhang Chuanbao'
;Henan University
China
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C38 H24 N4 O2, C4 H8 O2'
_chemical_formula_sum            'C42 H32 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         656.71

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2680(5)
_cell_length_b                   11.7261(6)
_cell_length_c                   14.8370(7)
_cell_angle_alpha                104.156(2)
_cell_angle_beta                 106.691(2)
_cell_angle_gamma                100.305(2)
_cell_volume                     1598.40(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      4.0359
_cell_measurement_theta_max      68.2845
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688

_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            25053
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_theta_min         4.04
_diffrn_reflns_theta_max         68.30
_diffrn_reflns_theta_full        68.30
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             5832
_reflns_number_gt                5157
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1225
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_number_reflns         5832
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+0.6865P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.19225(18) 0.46694(14) 0.53615(11) 0.0544(4) Uani d . . . 1 . .
N N1 0.45764(14) 0.71735(12) 0.00109(10) 0.0260(3) Uani d . . . 1 . .
O O2 0.26455(14) 0.57749(11) 0.40883(9) 0.0367(3) Uani d . . . 1 . .
H H30 0.251003 0.553794 0.45524 0.055 Uiso calc U . R 1 . .
N N2 0.71451(18) 1.13847(15) 0.16510(14) 0.0460(4) Uani d . . . 1 . .
O O3 0.33844(11) 0.96867(10) 0.14467(8) 0.0257(2) Uani d . . . 1 . .
N N3 0.61402(15) 0.85737(13) -0.02673(11) 0.0323(3) Uani d . . . 1 . .
H H31 0.670729 0.929832 -0.013311 0.039 Uiso calc U . R 1 . .
H H32 0.607076 0.796849 -0.078019 0.039 Uiso calc U . R 1 . .
O O4 0.12374(16) 0.41311(15) 0.65188(10) 0.0485(4) Uani d . . . 1 . .
N N4 0.32204(16) 0.40774(14) -0.12693(11) 0.0356(3) Uani d . . . 1 . .
C C1 0.0563(2) 0.2056(2) 0.53707(17) 0.0523(5) Uani d . . . 1 . .
H H1 -0.035055 0.192487 0.546667 0.078 Uiso calc U . R 1 . .
H H3 0.084152 0.129015 0.527081 0.078 Uiso calc U . R 1 . .
H H4 0.048651 0.232746 0.478773 0.078 Uiso calc U . R 1 . .
C C2 0.1651(2) 0.3009(2) 0.62661(16) 0.0464(5) Uani d . . . 1 . .
H H8 0.181187 0.268719 0.683501 0.056 Uiso calc U . R 1 . .
H H5 0.255174 0.318772 0.614256 0.056 Uiso calc U . R 1 . .
C C3 0.1471(2) 0.49034(19) 0.60389(14) 0.0418(4) Uani d . . . 1 . .
C C4 0.1139(3) 0.6063(2) 0.64010(19) 0.0612(6) Uani d . . . 1 . .
H H7 0.18445 0.654156 0.705195 0.092 Uiso calc U . R 1 . .
H H2 0.020106 0.589335 0.645819 0.092 Uiso calc U . R 1 . .
H H6 0.114941 0.6525 0.593383 0.092 Uiso calc U . R 1 . .
C C5 0.64968(18) 1.09076(16) 0.44448(14) 0.0359(4) Uani d . . . 1 . .
H H9 0.691024 1.172327 0.487452 0.043 Uiso calc U . R 1 . .
C C6 0.58495(17) 1.06908(15) 0.34386(13) 0.0310(4) Uani d . . . 1 . .
H H21 0.581168 1.135016 0.317482 0.037 Uiso calc U . R 1 . .
C C7 0.52566(15) 0.94915(14) 0.28226(12) 0.0254(3) Uani d . . . 1 . .
C C8 0.44769(16) 0.90460(14) 0.17129(12) 0.0240(3) Uani d . . . 1 . .
C C9 0.38096(15) 0.76759(13) 0.14848(11) 0.0213(3) Uani d . . . 1 . .
C C10 0.22305(15) 0.73647(13) 0.14102(11) 0.0209(3) Uani d . . . 1 . .
H H26 0.164097 0.717331 0.069857 0.025 Uiso calc U . R 1 . .
C C11 0.21100(15) 0.61506(13) 0.16445(11) 0.0207(3) Uani d . . . 1 . .
C C12 0.07293(15) 0.54761(13) 0.17292(11) 0.0228(3) Uani d . . . 1 . .
H H24 0.081166 0.562203 0.243185 0.027 Uiso calc U . R 1 . .
H H17 -0.008302 0.574531 0.138941 0.027 Uiso calc U . R 1 . .
C C13 0.05662(15) 0.41547(14) 0.12277(11) 0.0231(3) Uani d . . . 1 . .
C C14 -0.03144(16) 0.31245(15) 0.12561(12) 0.0276(3) Uani d . . . 1 . .
H H18 -0.092444 0.320198 0.162942 0.033 Uiso calc U . R 1 . .
C C15 -0.02846(17) 0.19777(15) 0.07269(13) 0.0301(4) Uani d . . . 1 . .
H H10 -0.086292 0.126728 0.075488 0.036 Uiso calc U . R 1 . .
C C16 0.09212(19) 1.04633(16) 0.26853(13) 0.0332(4) Uani d . . . 1 . .
H H11 0.058006 1.114471 0.290024 0.04 Uiso calc U . R 1 . .
C C17 0.19499(17) 1.05744(14) 0.22543(12) 0.0291(3) Uani d . . . 1 . .
H H29 0.233559 1.133541 0.218729 0.035 Uiso calc U . R 1 . .
C C18 0.24092(16) 0.95635(14) 0.19223(11) 0.0243(3) Uani d . . . 1 . .
C C19 0.18593(15) 0.84270(13) 0.20029(11) 0.0228(3) Uani d . . . 1 . .
C C20 0.45897(15) 0.73125(13) 0.24094(11) 0.0214(3) Uani d . . . 1 . .
H H12 0.529504 0.687291 0.227055 0.026 Uiso calc U . R 1 . .
C C21 0.34280(15) 0.64799(13) 0.26106(11) 0.0211(3) Uani d . . . 1 . .
H H25 0.321321 0.700098 0.316259 0.025 Uiso calc U . R 1 . .
C C22 0.38090(16) 0.54119(14) 0.29242(11) 0.0235(3) Uani d . . . 1 . .
C C23 0.33801(17) 0.50941(14) 0.36652(12) 0.0276(3) Uani d . . . 1 . .
C C24 0.3708(2) 0.41088(16) 0.39610(13) 0.0351(4) Uani d . . . 1 . .
H H16 0.340546 0.389603 0.446022 0.042 Uiso calc U . R 1 . .
C C25 0.4474(2) 0.34423(16) 0.35277(14) 0.0373(4) Uani d . . . 1 . .
H H13 0.470299 0.277567 0.3735 0.045 Uiso calc U . R 1 . .
C C26 0.49113(18) 0.37369(15) 0.27949(13) 0.0337(4) Uani d . . . 1 . .
H H14 0.543534 0.327437 0.249725 0.04 Uiso calc U . R 1 . .
C C27 0.45783(16) 0.47127(14) 0.24986(12) 0.0276(3) Uani d . . . 1 . .
H H15 0.487925 0.491222 0.199436 0.033 Uiso calc U . R 1 . .
C C28 0.05779(17) 0.18554(14) 0.01581(12) 0.0287(3) Uani d . . . 1 . .
H H23 0.057825 0.106351 -0.019884 0.034 Uiso calc U . R 1 . .
C C29 0.14367(16) 0.28739(14) 0.01054(12) 0.0258(3) Uani d . . . 1 . .
H H22 0.201113 0.279037 -0.029434 0.031 Uiso calc U . R 1 . .
C C30 0.14378(15) 0.40269(14) 0.06541(11) 0.0231(3) Uani d . . . 1 . .
C C31 0.22808(15) 0.52346(13) 0.07894(11) 0.0210(3) Uani d . . . 1 . .
C C32 0.30817(15) 0.55915(14) 0.02663(11) 0.0224(3) Uani d . . . 1 . .
C C33 0.38805(15) 0.68645(14) 0.05504(11) 0.0221(3) Uani d . . . 1 . .
C C34 0.53739(16) 0.83896(15) 0.03161(12) 0.0264(3) Uani d . . . 1 . .
C C35 0.54115(16) 0.92691(14) 0.11244(12) 0.0268(3) Uani d . . . 1 . .
C C36 0.63621(18) 1.04411(16) 0.14195(13) 0.0327(4) Uani d . . . 1 . .
C C37 0.53141(15) 0.85262(14) 0.32048(12) 0.0243(3) Uani d . . . 1 . .
C C38 0.59544(17) 0.87464(15) 0.42167(12) 0.0301(3) Uani d . . . 1 . .
H H19 0.598498 0.808769 0.448183 0.036 Uiso calc U . R 1 . .
C C39 0.65474(18) 0.99438(17) 0.48315(13) 0.0361(4) Uani d . . . 1 . .
H H20 0.69921 1.010652 0.552342 0.043 Uiso calc U . R 1 . .
C C40 0.31696(16) 0.47578(14) -0.05882(12) 0.0253(3) Uani d . . . 1 . .
C C41 0.08650(17) 0.83501(15) 0.24686(12) 0.0274(3) Uani d . . . 1 . .
H H27 0.050369 0.759913 0.25605 0.033 Uiso calc U . R 1 . .
C C42 0.03913(18) 0.93583(16) 0.28024(13) 0.0323(4) Uani d . . . 1 . .
H H28 -0.029809 0.928804 0.311168 0.039 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.216(2) ?
N1 C33 . 1.289(2) ?
N1 C34 . 1.401(2) ?
O2 C23 . 1.357(2) ?
O2 H30 . 0.84 ?
N2 C36 . 1.151(2) ?
O3 C18 . 1.3876(18) ?
O3 C8 . 1.4735(18) ?
N3 C34 . 1.355(2) ?
N3 H31 . 0.88 ?
N3 H32 . 0.88 ?
O4 C3 . 1.312(2) ?
O4 C2 . 1.450(3) ?
N4 C40 . 1.145(2) ?
C1 C2 . 1.495(3) ?
C1 H1 . 0.98 ?
C1 H3 . 0.98 ?
C1 H4 . 0.98 ?
C2 H8 . 0.99 ?
C2 H5 . 0.99 ?
C3 C4 . 1.472(3) ?
C4 H7 . 0.98 ?
C4 H2 . 0.98 ?
C4 H6 . 0.98 ?
C5 C6 . 1.385(3) ?
C5 C39 . 1.389(3) ?
C5 H9 . 0.95 ?
C6 C7 . 1.389(2) ?
C6 H21 . 0.95 ?
C7 C37 . 1.387(2) ?
C7 C8 . 1.516(2) ?
C8 C35 . 1.502(2) ?
C8 C9 . 1.540(2) ?
C9 C33 . 1.507(2) ?
C9 C10 . 1.5620(19) ?
C9 C20 . 1.576(2) ?
C10 C19 . 1.515(2) ?
C10 C11 . 1.538(2) ?
C10 H26 . 1.0 ?
C11 C31 . 1.524(2) ?
C11 C12 . 1.5495(19) ?
C11 C21 . 1.569(2) ?
C12 C13 . 1.501(2) ?
C12 H24 . 0.99 ?
C12 H17 . 0.99 ?
C13 C14 . 1.391(2) ?
C13 C30 . 1.404(2) ?
C14 C15 . 1.392(2) ?
C14 H18 . 0.95 ?
C15 C28 . 1.390(2) ?
C15 H10 . 0.95 ?
C16 C42 . 1.385(2) ?
C16 C17 . 1.386(2) ?
C16 H11 . 0.95 ?
C17 C18 . 1.385(2) ?
C17 H29 . 0.95 ?
C18 C19 . 1.399(2) ?
C19 C41 . 1.389(2) ?
C20 C37 . 1.506(2) ?
C20 C21 . 1.5477(19) ?
C20 H12 . 1.0 ?
C21 C22 . 1.515(2) ?
C21 H25 . 1.0 ?
C22 C27 . 1.400(2) ?
C22 C23 . 1.400(2) ?
C23 C24 . 1.394(2) ?
C24 C25 . 1.381(3) ?
C24 H16 . 0.95 ?
C25 C26 . 1.382(3) ?
C25 H13 . 0.95 ?
C26 C27 . 1.385(2) ?
C26 H14 . 0.95 ?
C27 H15 . 0.95 ?
C28 C29 . 1.385(2) ?
C28 H23 . 0.95 ?
C29 C30 . 1.397(2) ?
C29 H22 . 0.95 ?
C30 C31 . 1.455(2) ?
C31 C32 . 1.362(2) ?
C32 C40 . 1.436(2) ?
C32 C33 . 1.461(2) ?
C34 C35 . 1.363(2) ?
C35 C36 . 1.419(2) ?
C37 C38 . 1.391(2) ?
C38 C39 . 1.387(2) ?
C38 H19 . 0.95 ?
C39 H20 . 0.95 ?
C41 C42 . 1.392(2) ?
C41 H27 . 0.95 ?
C42 H28 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C33 N1 C34 . . 117.67(13) ?
C23 O2 H30 . . 109.5 ?
C18 O3 C8 . . 113.39(11) ?
C34 N3 H31 . . 120.0 ?
C34 N3 H32 . . 120.0 ?
H31 N3 H32 . . 120.0 ?
C3 O4 C2 . . 117.17(16) ?
C2 C1 H1 . . 109.5 ?
C2 C1 H3 . . 109.5 ?
H1 C1 H3 . . 109.5 ?
C2 C1 H4 . . 109.5 ?
H1 C1 H4 . . 109.5 ?
H3 C1 H4 . . 109.5 ?
O4 C2 C1 . . 112.47(18) ?
O4 C2 H8 . . 109.1 ?
C1 C2 H8 . . 109.1 ?
O4 C2 H5 . . 109.1 ?
C1 C2 H5 . . 109.1 ?
H8 C2 H5 . . 107.8 ?
O1 C3 O4 . . 122.4(2) ?
O1 C3 C4 . . 124.0(2) ?
O4 C3 C4 . . 113.65(18) ?
C3 C4 H7 . . 109.5 ?
C3 C4 H2 . . 109.5 ?
H7 C4 H2 . . 109.5 ?
C3 C4 H6 . . 109.5 ?
H7 C4 H6 . . 109.5 ?
H2 C4 H6 . . 109.5 ?
C6 C5 C39 . . 120.64(16) ?
C6 C5 H9 . . 119.7 ?
C39 C5 H9 . . 119.7 ?
C5 C6 C7 . . 118.77(16) ?
C5 C6 H21 . . 120.6 ?
C7 C6 H21 . . 120.6 ?
C37 C7 C6 . . 120.77(15) ?
C37 C7 C8 . . 111.52(13) ?
C6 C7 C8 . . 127.71(15) ?
O3 C8 C35 . . 105.69(12) ?
O3 C8 C7 . . 110.70(12) ?
C35 C8 C7 . . 113.47(13) ?
O3 C8 C9 . . 111.04(11) ?
C35 C8 C9 . . 112.22(13) ?
C7 C8 C9 . . 103.86(12) ?
C33 C9 C8 . . 114.52(12) ?
C33 C9 C10 . . 106.83(12) ?
C8 C9 C10 . . 113.81(12) ?
C33 C9 C20 . . 110.50(12) ?
C8 C9 C20 . . 106.79(12) ?
C10 C9 C20 . . 103.90(11) ?
C19 C10 C11 . . 121.57(12) ?
C19 C10 C9 . . 112.66(12) ?
C11 C10 C9 . . 99.85(11) ?
C19 C10 H26 . . 107.3 ?
C11 C10 H26 . . 107.3 ?
C9 C10 H26 . . 107.3 ?
C31 C11 C10 . . 106.72(11) ?
C31 C11 C12 . . 103.26(11) ?
C10 C11 C12 . . 120.88(12) ?
C31 C11 C21 . . 110.33(11) ?
C10 C11 C21 . . 102.35(11) ?
C12 C11 C21 . . 113.10(12) ?
C13 C12 C11 . . 103.91(11) ?
C13 C12 H24 . . 111.0 ?
C11 C12 H24 . . 111.0 ?
C13 C12 H17 . . 111.0 ?
C11 C12 H17 . . 111.0 ?
H24 C12 H17 . . 109.0 ?
C14 C13 C30 . . 120.01(14) ?
C14 C13 C12 . . 128.85(14) ?
C30 C13 C12 . . 111.13(13) ?
C13 C14 C15 . . 118.72(15) ?
C13 C14 H18 . . 120.6 ?
C15 C14 H18 . . 120.6 ?
C28 C15 C14 . . 121.06(14) ?
C28 C15 H10 . . 119.5 ?
C14 C15 H10 . . 119.5 ?
C42 C16 C17 . . 119.94(15) ?
C42 C16 H11 . . 120.0 ?
C17 C16 H11 . . 120.0 ?
C18 C17 C16 . . 119.25(15) ?
C18 C17 H29 . . 120.4 ?
C16 C17 H29 . . 120.4 ?
C17 C18 O3 . . 117.88(13) ?
C17 C18 C19 . . 121.96(14) ?
O3 C18 C19 . . 120.05(13) ?
C41 C19 C18 . . 117.64(14) ?
C41 C19 C10 . . 126.35(13) ?
C18 C19 C10 . . 115.09(13) ?
C37 C20 C21 . . 114.67(12) ?
C37 C20 C9 . . 103.21(12) ?
C21 C20 C9 . . 106.16(11) ?
C37 C20 H12 . . 110.8 ?
C21 C20 H12 . . 110.8 ?
C9 C20 H12 . . 110.8 ?
C22 C21 C20 . . 115.92(12) ?
C22 C21 C11 . . 116.00(12) ?
C20 C21 C11 . . 103.22(11) ?
C22 C21 H25 . . 107.0 ?
C20 C21 H25 . . 107.0 ?
C11 C21 H25 . . 107.0 ?
C27 C22 C23 . . 117.82(14) ?
C27 C22 C21 . . 122.57(14) ?
C23 C22 C21 . . 119.61(14) ?
O2 C23 C24 . . 121.16(15) ?
O2 C23 C22 . . 118.17(14) ?
C24 C23 C22 . . 120.67(15) ?
C25 C24 C23 . . 119.94(16) ?
C25 C24 H16 . . 120.0 ?
C23 C24 H16 . . 120.0 ?
C24 C25 C26 . . 120.57(16) ?
C24 C25 H13 . . 119.7 ?
C26 C25 H13 . . 119.7 ?
C25 C26 C27 . . 119.41(16) ?
C25 C26 H14 . . 120.3 ?
C27 C26 H14 . . 120.3 ?
C26 C27 C22 . . 121.59(15) ?
C26 C27 H15 . . 119.2 ?
C22 C27 H15 . . 119.2 ?
C29 C28 C15 . . 120.82(15) ?
C29 C28 H23 . . 119.6 ?
C15 C28 H23 . . 119.6 ?
C28 C29 C30 . . 118.41(14) ?
C28 C29 H22 . . 120.8 ?
C30 C29 H22 . . 120.8 ?
C29 C30 C13 . . 120.96(14) ?
C29 C30 C31 . . 130.45(14) ?
C13 C30 C31 . . 108.55(13) ?
C32 C31 C30 . . 129.81(14) ?
C32 C31 C11 . . 121.63(13) ?
C30 C31 C11 . . 108.53(12) ?
C31 C32 C40 . . 122.45(14) ?
C31 C32 C33 . . 120.65(13) ?
C40 C32 C33 . . 116.90(13) ?
N1 C33 C32 . . 118.65(14) ?
N1 C33 C9 . . 127.12(14) ?
C32 C33 C9 . . 114.22(12) ?
N3 C34 C35 . . 124.20(14) ?
N3 C34 N1 . . 111.86(14) ?
C35 C34 N1 . . 123.90(14) ?
C34 C35 C36 . . 118.95(14) ?
C34 C35 C8 . . 122.40(14) ?
C36 C35 C8 . . 118.66(14) ?
N2 C36 C35 . . 179.0(2) ?
C7 C37 C38 . . 120.36(15) ?
C7 C37 C20 . . 111.75(13) ?
C38 C37 C20 . . 127.87(14) ?
C39 C38 C37 . . 118.86(16) ?
C39 C38 H19 . . 120.6 ?
C37 C38 H19 . . 120.6 ?
C38 C39 C5 . . 120.59(17) ?
C38 C39 H20 . . 119.7 ?
C5 C39 H20 . . 119.7 ?
N4 C40 C32 . . 178.77(17) ?
C19 C41 C42 . . 120.90(15) ?
C19 C41 H27 . . 119.5 ?
C42 C41 H27 . . 119.5 ?
C16 C42 C41 . . 120.23(15) ?
C16 C42 H28 . . 119.9 ?
C41 C42 H28 . . 119.9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O4 C2 C1 . . . . -82.9(2) ?
C2 O4 C3 O1 . . . . 5.0(3) ?
C2 O4 C3 C4 . . . . -174.84(18) ?
C39 C5 C6 C7 . . . . -0.3(3) ?
C5 C6 C7 C37 . . . . -0.2(2) ?
C5 C6 C7 C8 . . . . 178.65(15) ?
C18 O3 C8 C35 . . . . 179.36(12) ?
C18 O3 C8 C7 . . . . -57.38(15) ?
C18 O3 C8 C9 . . . . 57.43(16) ?
C37 C7 C8 O3 . . . . 129.63(13) ?
C6 C7 C8 O3 . . . . -49.3(2) ?
C37 C7 C8 C35 . . . . -111.73(15) ?
C6 C7 C8 C35 . . . . 69.3(2) ?
C37 C7 C8 C9 . . . . 10.39(16) ?
C6 C7 C8 C9 . . . . -168.57(15) ?
O3 C8 C9 C33 . . . . 102.08(14) ?
C35 C8 C9 C33 . . . . -15.95(18) ?
C7 C8 C9 C33 . . . . -138.91(13) ?
O3 C8 C9 C10 . . . . -21.22(17) ?
C35 C8 C9 C10 . . . . -139.26(13) ?
C7 C8 C9 C10 . . . . 97.79(14) ?
O3 C8 C9 C20 . . . . -135.26(12) ?
C35 C8 C9 C20 . . . . 106.70(14) ?
C7 C8 C9 C20 . . . . -16.25(15) ?
C33 C9 C10 C19 . . . . -153.29(12) ?
C8 C9 C10 C19 . . . . -25.89(17) ?
C20 C9 C10 C19 . . . . 89.86(14) ?
C33 C9 C10 C11 . . . . 76.30(13) ?
C8 C9 C10 C11 . . . . -156.30(12) ?
C20 C9 C10 C11 . . . . -40.56(13) ?
C19 C10 C11 C31 . . . . 169.08(12) ?
C9 C10 C11 C31 . . . . -66.47(13) ?
C19 C10 C11 C12 . . . . 51.78(19) ?
C9 C10 C11 C12 . . . . 176.23(12) ?
C19 C10 C11 C21 . . . . -75.01(15) ?
C9 C10 C11 C21 . . . . 49.44(13) ?
C31 C11 C12 C13 . . . . 20.74(14) ?
C10 C11 C12 C13 . . . . 139.77(13) ?
C21 C11 C12 C13 . . . . -98.51(14) ?
C11 C12 C13 C14 . . . . 165.63(15) ?
C11 C12 C13 C30 . . . . -15.70(16) ?
C30 C13 C14 C15 . . . . 1.5(2) ?
C12 C13 C14 C15 . . . . -179.93(15) ?
C13 C14 C15 C28 . . . . -1.7(2) ?
C42 C16 C17 C18 . . . . 1.6(3) ?
C16 C17 C18 O3 . . . . 176.63(14) ?
C16 C17 C18 C19 . . . . 0.4(2) ?
C8 O3 C18 C17 . . . . 140.46(14) ?
C8 O3 C18 C19 . . . . -43.25(18) ?
C17 C18 C19 C41 . . . . -2.6(2) ?
O3 C18 C19 C41 . . . . -178.72(13) ?
C17 C18 C19 C10 . . . . 167.15(14) ?
O3 C18 C19 C10 . . . . -9.0(2) ?
C11 C10 C19 C41 . . . . -30.0(2) ?
C9 C10 C19 C41 . . . . -148.26(15) ?
C11 C10 C19 C18 . . . . 161.35(13) ?
C9 C10 C19 C18 . . . . 43.04(17) ?
C33 C9 C20 C37 . . . . 141.45(12) ?
C8 C9 C20 C37 . . . . 16.31(14) ?
C10 C9 C20 C37 . . . . -104.29(12) ?
C33 C9 C20 C21 . . . . -97.60(13) ?
C8 C9 C20 C21 . . . . 137.26(12) ?
C10 C9 C20 C21 . . . . 16.67(14) ?
C37 C20 C21 C22 . . . . -105.30(15) ?
C9 C20 C21 C22 . . . . 141.44(12) ?
C37 C20 C21 C11 . . . . 126.76(13) ?
C9 C20 C21 C11 . . . . 13.50(14) ?
C31 C11 C21 C22 . . . . -54.05(16) ?
C10 C11 C21 C22 . . . . -167.33(12) ?
C12 C11 C21 C22 . . . . 61.03(16) ?
C31 C11 C21 C20 . . . . 73.84(14) ?
C10 C11 C21 C20 . . . . -39.43(13) ?
C12 C11 C21 C20 . . . . -171.08(12) ?
C20 C21 C22 C27 . . . . -40.3(2) ?
C11 C21 C22 C27 . . . . 81.01(18) ?
C20 C21 C22 C23 . . . . 139.91(14) ?
C11 C21 C22 C23 . . . . -98.76(16) ?
C27 C22 C23 O2 . . . . 179.38(14) ?
C21 C22 C23 O2 . . . . -0.8(2) ?
C27 C22 C23 C24 . . . . -0.3(2) ?
C21 C22 C23 C24 . . . . 179.49(14) ?
O2 C23 C24 C25 . . . . -179.09(16) ?
C22 C23 C24 C25 . . . . 0.6(3) ?
C23 C24 C25 C26 . . . . -0.5(3) ?
C24 C25 C26 C27 . . . . 0.2(3) ?
C25 C26 C27 C22 . . . . 0.1(3) ?
C23 C22 C27 C26 . . . . 0.0(2) ?
C21 C22 C27 C26 . . . . -179.80(14) ?
C14 C15 C28 C29 . . . . 0.2(2) ?
C15 C28 C29 C30 . . . . 1.3(2) ?
C28 C29 C30 C13 . . . . -1.5(2) ?
C28 C29 C30 C31 . . . . 175.77(15) ?
C14 C13 C30 C29 . . . . 0.1(2) ?
C12 C13 C30 C29 . . . . -178.74(13) ?
C14 C13 C30 C31 . . . . -177.73(13) ?
C12 C13 C30 C31 . . . . 3.46(17) ?
C29 C30 C31 C32 . . . . 15.3(3) ?
C13 C30 C31 C32 . . . . -167.21(15) ?
C29 C30 C31 C11 . . . . -166.78(15) ?
C13 C30 C31 C11 . . . . 10.73(16) ?
C10 C11 C31 C32 . . . . 30.00(18) ?
C12 C11 C31 C32 . . . . 158.41(14) ?
C21 C11 C31 C32 . . . . -80.45(16) ?
C10 C11 C31 C30 . . . . -148.15(12) ?
C12 C11 C31 C30 . . . . -19.74(15) ?
C21 C11 C31 C30 . . . . 101.40(13) ?
C30 C31 C32 C40 . . . . 2.6(3) ?
C11 C31 C32 C40 . . . . -175.14(13) ?
C30 C31 C32 C33 . . . . -178.41(14) ?
C11 C31 C32 C33 . . . . 3.9(2) ?
C34 N1 C33 C32 . . . . -177.85(13) ?
C34 N1 C33 C9 . . . . 0.7(2) ?
C31 C32 C33 N1 . . . . -177.08(14) ?
C40 C32 C33 N1 . . . . 2.0(2) ?
C31 C32 C33 C9 . . . . 4.2(2) ?
C40 C32 C33 C9 . . . . -176.71(13) ?
C8 C9 C33 N1 . . . . 9.3(2) ?
C10 C9 C33 N1 . . . . 136.30(15) ?
C20 C9 C33 N1 . . . . -111.30(16) ?
C8 C9 C33 C32 . . . . -172.11(12) ?
C10 C9 C33 C32 . . . . -45.13(16) ?
C20 C9 C33 C32 . . . . 67.27(15) ?
C33 N1 C34 N3 . . . . 175.13(13) ?
C33 N1 C34 C35 . . . . -2.6(2) ?
N3 C34 C35 C36 . . . . -3.6(2) ?
N1 C34 C35 C36 . . . . 173.90(15) ?
N3 C34 C35 C8 . . . . 176.08(15) ?
N1 C34 C35 C8 . . . . -6.4(2) ?
O3 C8 C35 C34 . . . . -105.59(16) ?
C7 C8 C35 C34 . . . . 132.93(16) ?
C9 C8 C35 C34 . . . . 15.6(2) ?
O3 C8 C35 C36 . . . . 74.08(17) ?
C7 C8 C35 C36 . . . . -47.40(19) ?
C9 C8 C35 C36 . . . . -164.75(14) ?
C6 C7 C37 C38 . . . . 0.8(2) ?
C8 C7 C37 C38 . . . . -178.28(14) ?
C6 C7 C37 C20 . . . . 179.18(14) ?
C8 C7 C37 C20 . . . . 0.14(17) ?
C21 C20 C37 C7 . . . . -125.32(14) ?
C9 C20 C37 C7 . . . . -10.33(16) ?
C21 C20 C37 C38 . . . . 52.9(2) ?
C9 C20 C37 C38 . . . . 167.94(15) ?
C7 C37 C38 C39 . . . . -0.8(2) ?
C20 C37 C38 C39 . . . . -178.94(15) ?
C37 C38 C39 C5 . . . . 0.3(3) ?
C6 C5 C39 C38 . . . . 0.2(3) ?
C18 C19 C41 C42 . . . . 2.8(2) ?
C10 C19 C41 C42 . . . . -165.67(15) ?
C17 C16 C42 C41 . . . . -1.4(3) ?
C19 C41 C42 C16 . . . . -0.8(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H30 O1 . 0.84 1.91 2.7311(18) 166.7 ?
N3 H31 O3 2_675 0.88 2.51 3.0566(17) 121.0 ?
C2 H8 N4 1_556 0.99 2.69 3.345(3) 123.9 ?
C4 H7 N2 2_676 0.98 2.52 3.373(3) 145.2 ?
C24 H16 O1 . 0.95 2.45 3.172(2) 132.8 ?

####################################################################### 
# 
# 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_hd_fjy43
_database_code_depnum_ccdc_archive 'CCDC 2408563'
loop_
_audit_author_name
_audit_author_address
'Zhang Chuanbao'
;Henan University
China
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C38 H26 N4 O2,C2 H6 O'
_chemical_formula_sum            'C40 H32 N4 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         616.69

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.1304(4)
_cell_length_b                   10.3755(4)
_cell_length_c                   25.2295(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.9180(10)
_cell_angle_gamma                90
_cell_volume                     3094.99(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      3.7385
_cell_measurement_theta_max      68.2481
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296

_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            27808
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         68.28
_diffrn_reflns_theta_full        68.28
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             5666
_reflns_number_gt                4328
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2110
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         5666
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1439P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0055(7)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.53461(14) 0.7374(2) 0.58965(7) 0.0374(5) Uani d . . . 1 . .
H H25 0.588641 0.764512 0.576931 0.056 Uiso calc U . R 1 . .
O O2 0.36031(15) 0.69972(19) 0.79276(7) 0.0347(4) Uani d . . . 1 . .
H H26 0.377381 0.726212 0.825021 0.052 Uiso calc U . R 1 . .
N N1 0.01779(16) 0.4243(2) 0.57522(8) 0.0269(4) Uani d . . . 1 . .
N N2 0.12560(19) -0.0050(2) 0.53753(11) 0.0408(6) Uani d . . . 1 . .
O O3 0.69278(17) 0.8579(2) 0.55033(12) 0.0547(6) Uani d . . . 1 . .
H H32 0.758175 0.828699 0.552357 0.082 Uiso calc U . R 1 . .
N N3 -0.09306(17) 0.7155(2) 0.56752(9) 0.0348(5) Uani d . . . 1 . .
C C1 0.1863(3) 1.0587(3) 0.72326(15) 0.0502(8) Uani d . . . 1 . .
H H1 0.190341 1.13579 0.743901 0.06 Uiso calc U . R 1 . .
C C2 0.2847(2) 0.9965(3) 0.71887(11) 0.0376(6) Uani d . . . 1 . .
H H17 0.356541 1.030677 0.735993 0.045 Uiso calc U . R 1 . .
C C3 0.2766(2) 0.8831(2) 0.68889(10) 0.0287(5) Uani d . . . 1 . .
C C4 0.1724(2) 0.8325(2) 0.66341(10) 0.0286(5) Uani d . . . 1 . .
N N4 -0.07312(17) 0.2514(2) 0.52876(10) 0.0345(5) Uani d . . . 1 . .
H H24 -0.135417 0.297832 0.52154 0.041 Uiso calc U . R 1 . .
H H23 -0.073878 0.171787 0.516701 0.041 Uiso calc U . R 1 . .
C C5 0.18918(19) 0.7117(2) 0.63224(10) 0.0302(5) Uani d . . . 1 . .
H H20 0.190608 0.741718 0.594739 0.036 Uiso calc U . R 1 . .
C C6 0.0936(2) 0.6151(3) 0.62486(11) 0.0321(5) Uani d . . . 1 . .
H H14 0.078626 0.60245 0.661922 0.039 Uiso calc U . R 1 . .
C C7 0.11115(18) 0.4807(2) 0.60437(9) 0.0248(5) Uani d . . . 1 . .
C C8 0.02319(18) 0.3022(2) 0.55822(9) 0.0260(5) Uani d . . . 1 . .
C C9 0.12556(18) 0.2301(2) 0.57130(9) 0.0250(5) Uani d . . . 1 . .
C C10 0.12675(19) 0.0998(3) 0.55299(10) 0.0301(5) Uani d . . . 1 . .
C C11 0.3855(2) 0.6269(3) 0.45454(11) 0.0389(6) Uani d . . . 1 . .
H H2 0.38969 0.635902 0.417566 0.047 Uiso calc U . R 1 . .
C C12 0.4631(2) 0.6888(3) 0.49493(11) 0.0373(6) Uani d . . . 1 . .
H H21 0.521285 0.739377 0.485646 0.045 Uiso calc U . R 1 . .
C C13 0.45670(19) 0.6776(3) 0.54920(10) 0.0307(5) Uani d . . . 1 . .
C C14 0.37161(18) 0.6028(2) 0.56418(9) 0.0249(5) Uani d . . . 1 . .
C C15 0.2952(2) 0.5412(3) 0.52197(10) 0.0300(5) Uani d . . . 1 . .
H H4 0.236693 0.490265 0.53074 0.036 Uiso calc U . R 1 . .
C C16 0.3013(2) 0.5515(3) 0.46821(10) 0.0361(6) Uani d . . . 1 . .
H H3 0.248421 0.507345 0.440745 0.043 Uiso calc U . R 1 . .
C C17 0.31320(17) 0.6724(2) 0.65853(9) 0.0235(5) Uani d . . . 1 . .
C C18 0.21460(18) 0.4180(2) 0.61849(8) 0.0223(5) Uani d . . . 1 . .
C C19 0.22132(18) 0.2902(2) 0.60219(9) 0.0235(5) Uani d . . . 1 . .
C C20 0.33680(18) 0.2434(2) 0.62284(9) 0.0251(5) Uani d . . . 1 . .
C C21 0.39882(17) 0.3445(2) 0.65277(9) 0.0234(5) Uani d . . . 1 . .
C C22 0.51217(18) 0.3273(2) 0.67808(10) 0.0279(5) Uani d . . . 1 . .
H H8 0.554469 0.394934 0.698458 0.033 Uiso calc U . R 1 . .
C C23 0.56214(19) 0.2083(3) 0.67280(10) 0.0304(5) Uani d . . . 1 . .
H H5 0.639315 0.19479 0.689992 0.037 Uiso calc U . R 1 . .
C C24 0.5009(2) 0.1091(3) 0.64281(11) 0.0320(5) Uani d . . . 1 . .
H H7 0.536947 0.029077 0.639666 0.038 Uiso calc U . R 1 . .
C C25 0.38763(19) 0.1252(2) 0.61733(10) 0.0295(5) Uani d . . . 1 . .
H H6 0.346006 0.057441 0.596718 0.035 Uiso calc U . R 1 . .
C C26 0.32902(17) 0.4650(2) 0.64917(8) 0.0220(5) Uani d . . . 1 . .
C C27 0.33021(17) 0.5542(2) 0.69911(9) 0.0224(5) Uani d . . . 1 . .
H H13 0.410957 0.558303 0.719463 0.027 Uiso calc U . R 1 . .
C C28 0.26263(17) 0.5272(2) 0.74125(9) 0.0241(5) Uani d . . . 1 . .
C C29 0.19299(19) 0.4196(3) 0.73952(10) 0.0286(5) Uani d . . . 1 . .
H H9 0.181253 0.364033 0.70883 0.034 Uiso calc U . R 1 . .
C C30 0.14036(19) 0.3919(3) 0.78192(10) 0.0311(5) Uani d . . . 1 . .
H H10 0.093646 0.317799 0.780021 0.037 Uiso calc U . R 1 . .
C C31 0.1559(2) 0.4719(3) 0.82665(10) 0.0349(6) Uani d . . . 1 . .
H H12 0.117933 0.454752 0.855005 0.042 Uiso calc U . R 1 . .
C C32 0.2274(2) 0.5776(3) 0.82997(10) 0.0340(6) Uani d . . . 1 . .
H H11 0.238653 0.632862 0.86073 0.041 Uiso calc U . R 1 . .
C C33 0.28239(19) 0.6025(3) 0.78849(10) 0.0289(5) Uani d . . . 1 . .
C C34 -0.01172(19) 0.6697(2) 0.59168(10) 0.0281(5) Uani d . . . 1 . .
C C35 0.0817(3) 1.0092(3) 0.69776(16) 0.0522(8) Uani d . . . 1 . .
H H15 0.014863 1.053735 0.700628 0.063 Uiso calc U . R 1 . .
C C36 0.0733(2) 0.8952(3) 0.66799(12) 0.0414(7) Uani d . . . 1 . .
H H16 0.001448 0.860866 0.65113 0.05 Uiso calc U . R 1 . .
C C37 0.37080(18) 0.8007(2) 0.67810(10) 0.0273(5) Uani d . . . 1 . .
H H19 0.430356 0.788536 0.71163 0.033 Uiso calc U . R 1 . .
H H18 0.405057 0.83975 0.649782 0.033 Uiso calc U . R 1 . .
C C39 0.6974(3) 0.9965(3) 0.55418(16) 0.0536(8) Uani d . . . 1 . .
H H27 0.620881 1.029802 0.553983 0.064 Uiso calc U . R 1 . .
H H28 0.720535 1.031571 0.521816 0.064 Uiso calc U . R 1 . .
C C38 0.37492(17) 0.5853(2) 0.62354(9) 0.0228(5) Uani d . . . 1 . .
H H22 0.456868 0.5904 0.641939 0.027 Uiso calc U . R 1 . .
C C40 0.7771(3) 1.0429(4) 0.6037(2) 0.0694(11) Uani d . . . 1 . .
H H30 0.761469 0.998958 0.635655 0.104 Uiso calc U . R 1 . .
H H29 0.767806 1.136023 0.607398 0.104 Uiso calc U . R 1 . .
H H31 0.854853 1.024314 0.600976 0.104 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C13 . 1.374(3) ?
O1 H25 . 0.84 ?
O2 C33 . 1.370(3) ?
O2 H26 . 0.84 ?
N1 C7 . 1.339(3) ?
N1 C8 . 1.344(3) ?
N2 C10 . 1.154(4) ?
O3 C39 . 1.441(5) ?
O3 H32 . 0.84 ?
N3 C34 . 1.141(3) ?
C1 C2 . 1.384(4) ?
C1 C35 . 1.386(5) ?
C1 H1 . 0.95 ?
C2 C3 . 1.391(4) ?
C2 H17 . 0.95 ?
C3 C4 . 1.386(4) ?
C3 C37 . 1.500(3) ?
C4 C36 . 1.394(4) ?
C4 C5 . 1.518(3) ?
N4 C8 . 1.344(3) ?
N4 H24 . 0.88 ?
N4 H23 . 0.88 ?
C5 C6 . 1.512(4) ?
C5 C17 . 1.557(3) ?
C5 H20 . 1.0 ?
C6 C34 . 1.475(3) ?
C6 C7 . 1.519(3) ?
C6 H14 . 1.0 ?
C7 C18 . 1.387(3) ?
C8 C9 . 1.424(3) ?
C9 C19 . 1.393(3) ?
C9 C10 . 1.430(3) ?
C11 C12 . 1.381(4) ?
C11 C16 . 1.390(4) ?
C11 H2 . 0.95 ?
C12 C13 . 1.393(3) ?
C12 H21 . 0.95 ?
C13 C14 . 1.409(3) ?
C14 C15 . 1.400(3) ?
C14 C38 . 1.500(3) ?
C15 C16 . 1.379(3) ?
C15 H4 . 0.95 ?
C16 H3 . 0.95 ?
C17 C37 . 1.533(3) ?
C17 C38 . 1.566(3) ?
C17 C27 . 1.581(3) ?
C18 C19 . 1.396(3) ?
C18 C26 . 1.511(3) ?
C19 C20 . 1.464(3) ?
C20 C25 . 1.393(3) ?
C20 C21 . 1.408(3) ?
C21 C22 . 1.392(3) ?
C21 C26 . 1.502(3) ?
C22 C23 . 1.395(3) ?
C22 H8 . 0.95 ?
C23 C24 . 1.390(4) ?
C23 H5 . 0.95 ?
C24 C25 . 1.391(4) ?
C24 H7 . 0.95 ?
C25 H6 . 0.95 ?
C26 C27 . 1.561(3) ?
C26 C38 . 1.565(3) ?
C27 C28 . 1.507(3) ?
C27 H13 . 1.0 ?
C28 C29 . 1.395(3) ?
C28 C33 . 1.400(3) ?
C29 C30 . 1.393(3) ?
C29 H9 . 0.95 ?
C30 C31 . 1.379(4) ?
C30 H10 . 0.95 ?
C31 C32 . 1.390(4) ?
C31 H12 . 0.95 ?
C32 C33 . 1.385(3) ?
C32 H11 . 0.95 ?
C35 C36 . 1.392(4) ?
C35 H15 . 0.95 ?
C36 H16 . 0.95 ?
C37 H19 . 0.99 ?
C37 H18 . 0.99 ?
C39 C40 . 1.479(6) ?
C39 H27 . 0.99 ?
C39 H28 . 0.99 ?
C38 H22 . 1.0 ?
C40 H30 . 0.98 ?
C40 H29 . 0.98 ?
C40 H31 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 O1 H25 . . 109.5 ?
C33 O2 H26 . . 109.5 ?
C7 N1 C8 . . 119.4(2) ?
C39 O3 H32 . . 109.5 ?
C2 C1 C35 . . 120.5(3) ?
C2 C1 H1 . . 119.8 ?
C35 C1 H1 . . 119.8 ?
C1 C2 C3 . . 118.7(3) ?
C1 C2 H17 . . 120.7 ?
C3 C2 H17 . . 120.7 ?
C4 C3 C2 . . 121.3(2) ?
C4 C3 C37 . . 110.7(2) ?
C2 C3 C37 . . 128.0(2) ?
C3 C4 C36 . . 119.9(2) ?
C3 C4 C5 . . 109.8(2) ?
C36 C4 C5 . . 130.3(2) ?
C8 N4 H24 . . 120.0 ?
C8 N4 H23 . . 120.0 ?
H24 N4 H23 . . 120.0 ?
C6 C5 C4 . . 115.04(19) ?
C6 C5 C17 . . 121.4(2) ?
C4 C5 C17 . . 102.93(19) ?
C6 C5 H20 . . 105.4 ?
C4 C5 H20 . . 105.4 ?
C17 C5 H20 . . 105.4 ?
C34 C6 C5 . . 111.0(2) ?
C34 C6 C7 . . 109.2(2) ?
C5 C6 C7 . . 119.2(2) ?
C34 C6 H14 . . 105.4 ?
C5 C6 H14 . . 105.4 ?
C7 C6 H14 . . 105.4 ?
N1 C7 C18 . . 122.8(2) ?
N1 C7 C6 . . 114.97(19) ?
C18 C7 C6 . . 122.1(2) ?
N1 C8 N4 . . 116.6(2) ?
N1 C8 C9 . . 121.6(2) ?
N4 C8 C9 . . 121.8(2) ?
C19 C9 C8 . . 118.0(2) ?
C19 C9 C10 . . 122.4(2) ?
C8 C9 C10 . . 119.6(2) ?
N2 C10 C9 . . 178.6(3) ?
C12 C11 C16 . . 119.7(2) ?
C12 C11 H2 . . 120.1 ?
C16 C11 H2 . . 120.1 ?
C11 C12 C13 . . 120.5(2) ?
C11 C12 H21 . . 119.7 ?
C13 C12 H21 . . 119.7 ?
O1 C13 C12 . . 120.8(2) ?
O1 C13 C14 . . 118.2(2) ?
C12 C13 C14 . . 121.0(2) ?
C15 C14 C13 . . 116.6(2) ?
C15 C14 C38 . . 124.7(2) ?
C13 C14 C38 . . 118.5(2) ?
C16 C15 C14 . . 122.8(2) ?
C16 C15 H4 . . 118.6 ?
C14 C15 H4 . . 118.6 ?
C15 C16 C11 . . 119.4(3) ?
C15 C16 H3 . . 120.3 ?
C11 C16 H3 . . 120.3 ?
C37 C17 C5 . . 103.76(18) ?
C37 C17 C38 . . 116.21(17) ?
C5 C17 C38 . . 116.68(18) ?
C37 C17 C27 . . 118.74(18) ?
C5 C17 C27 . . 116.91(17) ?
C38 C17 C27 . . 84.71(16) ?
C7 C18 C19 . . 118.6(2) ?
C7 C18 C26 . . 130.9(2) ?
C19 C18 C26 . . 110.48(19) ?
C9 C19 C18 . . 119.6(2) ?
C9 C19 C20 . . 131.5(2) ?
C18 C19 C20 . . 108.92(19) ?
C25 C20 C21 . . 120.9(2) ?
C25 C20 C19 . . 131.7(2) ?
C21 C20 C19 . . 107.3(2) ?
C22 C21 C20 . . 120.3(2) ?
C22 C21 C26 . . 128.3(2) ?
C20 C21 C26 . . 111.19(19) ?
C21 C22 C23 . . 118.4(2) ?
C21 C22 H8 . . 120.8 ?
C23 C22 H8 . . 120.8 ?
C24 C23 C22 . . 121.1(2) ?
C24 C23 H5 . . 119.5 ?
C22 C23 H5 . . 119.5 ?
C23 C24 C25 . . 121.0(2) ?
C23 C24 H7 . . 119.5 ?
C25 C24 H7 . . 119.5 ?
C24 C25 C20 . . 118.2(2) ?
C24 C25 H6 . . 120.9 ?
C20 C25 H6 . . 120.9 ?
C21 C26 C18 . . 101.73(18) ?
C21 C26 C27 . . 122.81(18) ?
C18 C26 C27 . . 116.52(16) ?
C21 C26 C38 . . 116.20(16) ?
C18 C26 C38 . . 114.63(18) ?
C27 C26 C38 . . 85.43(16) ?
C28 C27 C26 . . 123.43(18) ?
C28 C27 C17 . . 126.03(18) ?
C26 C27 C17 . . 87.77(15) ?
C28 C27 H13 . . 105.7 ?
C26 C27 H13 . . 105.7 ?
C17 C27 H13 . . 105.7 ?
C29 C28 C33 . . 117.4(2) ?
C29 C28 C27 . . 123.2(2) ?
C33 C28 C27 . . 118.7(2) ?
C30 C29 C28 . . 121.3(2) ?
C30 C29 H9 . . 119.4 ?
C28 C29 H9 . . 119.4 ?
C31 C30 C29 . . 120.2(2) ?
C31 C30 H10 . . 119.9 ?
C29 C30 H10 . . 119.9 ?
C30 C31 C32 . . 119.6(2) ?
C30 C31 H12 . . 120.2 ?
C32 C31 H12 . . 120.2 ?
C33 C32 C31 . . 120.1(2) ?
C33 C32 H11 . . 120.0 ?
C31 C32 H11 . . 120.0 ?
O2 C33 C32 . . 121.2(2) ?
O2 C33 C28 . . 117.47(19) ?
C32 C33 C28 . . 121.3(2) ?
N3 C34 C6 . . 177.3(3) ?
C1 C35 C36 . . 120.9(3) ?
C1 C35 H15 . . 119.5 ?
C36 C35 H15 . . 119.5 ?
C35 C36 C4 . . 118.7(3) ?
C35 C36 H16 . . 120.6 ?
C4 C36 H16 . . 120.6 ?
C3 C37 C17 . . 104.01(18) ?
C3 C37 H19 . . 111.0 ?
C17 C37 H19 . . 111.0 ?
C3 C37 H18 . . 111.0 ?
C17 C37 H18 . . 111.0 ?
H19 C37 H18 . . 109.0 ?
O3 C39 C40 . . 112.9(3) ?
O3 C39 H27 . . 109.0 ?
C40 C39 H27 . . 109.0 ?
O3 C39 H28 . . 109.0 ?
C40 C39 H28 . . 109.0 ?
H27 C39 H28 . . 107.8 ?
C14 C38 C26 . . 125.20(19) ?
C14 C38 C17 . . 125.70(19) ?
C26 C38 C17 . . 88.19(15) ?
C14 C38 H22 . . 105.0 ?
C26 C38 H22 . . 105.0 ?
C17 C38 H22 . . 105.0 ?
C39 C40 H30 . . 109.5 ?
C39 C40 H29 . . 109.5 ?
H30 C40 H29 . . 109.5 ?
C39 C40 H31 . . 109.5 ?
H30 C40 H31 . . 109.5 ?
H29 C40 H31 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C35 C1 C2 C3 . . . . -0.7(5) ?
C1 C2 C3 C4 . . . . 0.4(4) ?
C1 C2 C3 C37 . . . . 179.2(3) ?
C2 C3 C4 C36 . . . . -0.5(4) ?
C37 C3 C4 C36 . . . . -179.6(2) ?
C2 C3 C4 C5 . . . . 178.0(2) ?
C37 C3 C4 C5 . . . . -1.0(3) ?
C3 C4 C5 C6 . . . . 152.9(2) ?
C36 C4 C5 C6 . . . . -28.8(4) ?
C3 C4 C5 C17 . . . . 18.7(3) ?
C36 C4 C5 C17 . . . . -163.0(3) ?
C4 C5 C6 C34 . . . . 63.7(3) ?
C17 C5 C6 C34 . . . . -171.2(2) ?
C4 C5 C6 C7 . . . . -168.1(2) ?
C17 C5 C6 C7 . . . . -43.0(3) ?
C8 N1 C7 C18 . . . . -0.6(3) ?
C8 N1 C7 C6 . . . . -175.8(2) ?
C34 C6 C7 N1 . . . . -20.5(3) ?
C5 C6 C7 N1 . . . . -149.6(2) ?
C34 C6 C7 C18 . . . . 164.2(2) ?
C5 C6 C7 C18 . . . . 35.2(3) ?
C7 N1 C8 N4 . . . . -179.5(2) ?
C7 N1 C8 C9 . . . . 1.2(3) ?
N1 C8 C9 C19 . . . . -0.5(3) ?
N4 C8 C9 C19 . . . . -179.8(2) ?
N1 C8 C9 C10 . . . . 179.0(2) ?
N4 C8 C9 C10 . . . . -0.3(3) ?
C16 C11 C12 C13 . . . . -0.9(4) ?
C11 C12 C13 O1 . . . . 179.0(3) ?
C11 C12 C13 C14 . . . . 0.3(4) ?
O1 C13 C14 C15 . . . . -178.7(2) ?
C12 C13 C14 C15 . . . . 0.1(4) ?
O1 C13 C14 C38 . . . . -3.9(3) ?
C12 C13 C14 C38 . . . . 174.9(2) ?
C13 C14 C15 C16 . . . . 0.2(4) ?
C38 C14 C15 C16 . . . . -174.3(2) ?
C14 C15 C16 C11 . . . . -0.8(4) ?
C12 C11 C16 C15 . . . . 1.1(4) ?
C6 C5 C17 C37 . . . . -158.8(2) ?
C4 C5 C17 C37 . . . . -28.3(2) ?
C6 C5 C17 C38 . . . . 72.0(3) ?
C4 C5 C17 C38 . . . . -157.52(19) ?
C6 C5 C17 C27 . . . . -26.0(3) ?
C4 C5 C17 C27 . . . . 104.5(2) ?
N1 C7 C18 C19 . . . . -0.8(3) ?
C6 C7 C18 C19 . . . . 174.1(2) ?
N1 C7 C18 C26 . . . . 177.9(2) ?
C6 C7 C18 C26 . . . . -7.2(4) ?
C8 C9 C19 C18 . . . . -0.9(3) ?
C10 C9 C19 C18 . . . . 179.6(2) ?
C8 C9 C19 C20 . . . . 179.0(2) ?
C10 C9 C19 C20 . . . . -0.5(4) ?
C7 C18 C19 C9 . . . . 1.5(3) ?
C26 C18 C19 C9 . . . . -177.41(18) ?
C7 C18 C19 C20 . . . . -178.41(19) ?
C26 C18 C19 C20 . . . . 2.7(2) ?
C9 C19 C20 C25 . . . . 1.3(4) ?
C18 C19 C20 C25 . . . . -178.8(2) ?
C9 C19 C20 C21 . . . . -178.8(2) ?
C18 C19 C20 C21 . . . . 1.2(2) ?
C25 C20 C21 C22 . . . . -0.9(3) ?
C19 C20 C21 C22 . . . . 179.17(19) ?
C25 C20 C21 C26 . . . . 175.38(19) ?
C19 C20 C21 C26 . . . . -4.6(2) ?
C20 C21 C22 C23 . . . . 0.2(3) ?
C26 C21 C22 C23 . . . . -175.3(2) ?
C21 C22 C23 C24 . . . . 0.3(3) ?
C22 C23 C24 C25 . . . . -0.3(4) ?
C23 C24 C25 C20 . . . . -0.3(4) ?
C21 C20 C25 C24 . . . . 0.9(3) ?
C19 C20 C25 C24 . . . . -179.2(2) ?
C22 C21 C26 C18 . . . . -178.3(2) ?
C20 C21 C26 C18 . . . . 5.9(2) ?
C22 C21 C26 C27 . . . . -45.7(3) ?
C20 C21 C26 C27 . . . . 138.43(19) ?
C22 C21 C26 C38 . . . . 56.5(3) ?
C20 C21 C26 C38 . . . . -119.4(2) ?
C7 C18 C26 C21 . . . . 176.2(2) ?
C19 C18 C26 C21 . . . . -5.1(2) ?
C7 C18 C26 C27 . . . . 39.9(3) ?
C19 C18 C26 C27 . . . . -141.30(19) ?
C7 C18 C26 C38 . . . . -57.6(3) ?
C19 C18 C26 C38 . . . . 121.17(19) ?
C21 C26 C27 C28 . . . . -81.2(3) ?
C18 C26 C27 C28 . . . . 45.1(3) ?
C38 C26 C27 C28 . . . . 160.4(2) ?
C21 C26 C27 C17 . . . . 146.01(19) ?
C18 C26 C27 C17 . . . . -87.69(19) ?
C38 C26 C27 C17 . . . . 27.61(14) ?
C37 C17 C27 C28 . . . . 84.5(3) ?
C5 C17 C27 C28 . . . . -41.1(3) ?
C38 C17 C27 C28 . . . . -158.4(2) ?
C37 C17 C27 C26 . . . . -144.69(18) ?
C5 C17 C27 C26 . . . . 89.69(19) ?
C38 C17 C27 C26 . . . . -27.62(14) ?
C26 C27 C28 C29 . . . . 0.2(3) ?
C17 C27 C28 C29 . . . . 115.2(3) ?
C26 C27 C28 C33 . . . . 170.7(2) ?
C17 C27 C28 C33 . . . . -74.4(3) ?
C33 C28 C29 C30 . . . . 3.3(3) ?
C27 C28 C29 C30 . . . . 173.9(2) ?
C28 C29 C30 C31 . . . . 0.4(4) ?
C29 C30 C31 C32 . . . . -2.2(4) ?
C30 C31 C32 C33 . . . . 0.2(4) ?
C31 C32 C33 O2 . . . . -174.6(2) ?
C31 C32 C33 C28 . . . . 3.7(4) ?
C29 C28 C33 O2 . . . . 173.0(2) ?
C27 C28 C33 O2 . . . . 2.0(3) ?
C29 C28 C33 C32 . . . . -5.4(4) ?
C27 C28 C33 C32 . . . . -176.4(2) ?
C2 C1 C35 C36 . . . . 1.1(6) ?
C1 C35 C36 C4 . . . . -1.2(6) ?
C3 C4 C36 C35 . . . . 0.9(5) ?
C5 C4 C36 C35 . . . . -177.3(3) ?
C4 C3 C37 C17 . . . . -17.5(3) ?
C2 C3 C37 C17 . . . . 163.6(3) ?
C5 C17 C37 C3 . . . . 28.0(2) ?
C38 C17 C37 C3 . . . . 157.46(19) ?
C27 C17 C37 C3 . . . . -103.8(2) ?
C15 C14 C38 C26 . . . . 23.8(3) ?
C13 C14 C38 C26 . . . . -150.5(2) ?
C15 C14 C38 C17 . . . . -93.5(3) ?
C13 C14 C38 C17 . . . . 92.1(3) ?
C21 C26 C38 C14 . . . . 73.8(3) ?
C18 C26 C38 C14 . . . . -44.6(3) ?
C27 C26 C38 C14 . . . . -161.7(2) ?
C21 C26 C38 C17 . . . . -152.41(19) ?
C18 C26 C38 C17 . . . . 89.24(19) ?
C27 C26 C38 C17 . . . . -27.90(15) ?
C37 C17 C38 C14 . . . . -79.5(3) ?
C5 C17 C38 C14 . . . . 43.5(3) ?
C27 C17 C38 C14 . . . . 161.0(2) ?
C37 C17 C38 C26 . . . . 147.06(19) ?
C5 C17 C38 C26 . . . . -90.0(2) ?
C27 C17 C38 C26 . . . . 27.55(15) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H25 O3 . 0.84 1.83 2.661(3) 167.6 ?
O2 H26 O1 2_656 0.84 2.18 2.981(3) 159.0 ?
O3 H32 N3 1_655 0.84 2.12 2.935(3) 165.3 ?
N4 H23 N2 3_556 0.88 2.21 3.044(3) 158.4 ?
C12 H21 O3 . 0.95 2.64 3.325(4) 129.1 ?
C39 H28 N2 3_666 0.99 2.66 3.491(4) 142.3 ?

####################################################################### 
# 
# 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_hd_fjy46
_database_code_depnum_ccdc_archive 'CCDC 2443495'
loop_
_audit_author_name
_audit_author_address
'Zhang Chuanbao'
;Henan University
China
;
_audit_update_record             
;
2025-04-14 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C62 H42 N4 O2 P2'
_chemical_formula_sum            'C62 H42 N4 O2 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         936.93

_chemical_melting_point          ?

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

_cell_length_a                   14.0167(6)
_cell_length_b                   23.1649(10)
_cell_length_c                   32.3543(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10505.3(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      3.9312
_cell_measurement_theta_max      68.1525
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3904

_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            60910
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_full        68.26
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38

_refine_special_details          
;
;

_reflns_number_total             9584
_reflns_number_gt                8823
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1634
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_number_reflns         9584
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1002P)²+4.2318P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.52383(3) 0.34685(2) 0.58519(2) 0.03166(15) Uani d . . . 1 . .
P P2 1.07261(3) 0.43223(2) 0.61891(2) 0.03328(15) Uani d . . . 1 . .
O O1 0.60722(11) 0.31054(6) 0.59701(5) 0.0376(3) Uani d . . . 1 . .
O O2 1.17250(10) 0.41040(7) 0.61605(5) 0.0411(4) Uani d . . . 1 . .
N N2 0.81565(13) 0.60646(7) 0.66217(6) 0.0376(4) Uani d . . . 1 . .
N N3 0.7923(3) 0.56165(11) 0.75850(7) 0.0731(8) Uani d . . . 1 . .
N N4 0.84694(17) 0.70098(8) 0.64348(7) 0.0536(5) Uani d . . . 1 . .
H H4A 0.858205 0.708796 0.669646 0.064 Uiso calc U . R 1 . .
H H4B 0.851832 0.728366 0.624753 0.064 Uiso calc U . R 1 . .
N N5 0.81068(19) 0.71085(9) 0.53314(7) 0.0570(5) Uani d . . . 1 . .
C C1 0.5249(2) 0.39532(11) 0.44816(8) 0.0515(6) Uani d . . . 1 . .
H H1 0.524131 0.404072 0.419473 0.062 Uiso calc U . R 1 . .
C C2 0.5739(2) 0.34745(11) 0.46216(8) 0.0584(7) Uani d . . . 1 . .
H H35 0.606607 0.32348 0.442993 0.07 Uiso calc U . R 1 . .
C C3 0.57589(19) 0.33405(10) 0.50375(7) 0.0462(5) Uani d . . . 1 . .
H H34 0.610549 0.301377 0.513199 0.055 Uiso calc U . R 1 . .
C C4 0.52676(14) 0.36873(9) 0.53176(7) 0.0351(4) Uani d . . . 1 . .
C C5 0.50920(14) 0.41353(8) 0.61454(6) 0.0305(4) Uani d . . . 1 . .
C C6 0.68732(13) 0.43429(7) 0.61339(5) 0.0260(4) Uani d . . . 1 . .
H H33 0.681626 0.400823 0.594029 0.031 Uiso calc U . R 1 . .
C C7 0.76533(13) 0.41596(8) 0.64626(6) 0.0272(4) Uani d . . . 1 . .
C C8 0.84265(13) 0.43571(8) 0.61403(6) 0.0277(4) Uani d . . . 1 . .
H H26 0.891247 0.460577 0.627998 0.033 Uiso calc U . R 1 . .
C C9 0.89231(14) 0.38945(8) 0.58886(6) 0.0300(4) Uani d . . . 1 . .
C C10 0.99289(15) 0.38901(8) 0.58722(6) 0.0330(4) Uani d . . . 1 . .
C C11 1.06491(14) 0.50634(9) 0.60216(7) 0.0378(4) Uani d . . . 1 . .
C C12 1.01385(15) 0.52301(10) 0.56709(8) 0.0415(5) Uani d . . . 1 . .
H H22 0.975222 0.495699 0.552962 0.05 Uiso calc U . R 1 . .
C C13 1.01942(18) 0.57952(12) 0.55281(10) 0.0551(7) Uani d . . . 1 . .
H H21 0.985148 0.590631 0.528757 0.066 Uiso calc U . R 1 . .
C C14 1.0749(2) 0.61971(11) 0.57359(12) 0.0660(8) Uani d . . . 1 . .
H H2 1.077413 0.658504 0.564131 0.079 Uiso calc U . R 1 . .
C C15 0.25242(17) 0.24136(11) 0.60604(10) 0.0523(6) Uani d . . . 1 . .
H H3 0.196193 0.219573 0.611087 0.063 Uiso calc U . R 1 . .
C C16 0.3200(2) 0.24702(10) 0.63671(8) 0.0505(6) Uani d . . . 1 . .
H H4 0.310768 0.228502 0.662599 0.061 Uiso calc U . R 1 . .
C C17 0.40118(18) 0.27952(10) 0.62992(7) 0.0449(5) Uani d . . . 1 . .
H H40 0.447662 0.283383 0.651114 0.054 Uiso calc U . R 1 . .
C C18 0.41474(15) 0.30678(9) 0.59172(7) 0.0364(4) Uani d . . . 1 . .
C C19 0.41579(14) 0.42988(9) 0.62468(7) 0.0358(4) Uani d . . . 1 . .
H H5 0.364447 0.404759 0.618072 0.043 Uiso calc U . R 1 . .
C C20 0.39675(14) 0.48191(9) 0.64414(7) 0.0366(4) Uani d . . . 1 . .
H H6 0.333048 0.49221 0.650933 0.044 Uiso calc U . R 1 . .
C C21 0.47123(14) 0.51866(9) 0.65356(6) 0.0344(4) Uani d . . . 1 . .
H H7 0.458759 0.554488 0.66679 0.041 Uiso calc U . R 1 . .
C C22 0.56432(14) 0.50334(8) 0.64375(6) 0.0301(4) Uani d . . . 1 . .
H H8 0.614676 0.529152 0.650446 0.036 Uiso calc U . R 1 . .
C C23 0.76234(13) 0.47532(8) 0.59349(6) 0.0277(4) Uani d . . . 1 . .
C C24 0.75734(13) 0.48781(8) 0.54784(6) 0.0288(4) Uani d . . . 1 . .
C C25 0.76969(13) 0.54720(9) 0.54023(6) 0.0315(4) Uani d . . . 1 . .
C C26 0.76860(14) 0.56884(9) 0.50000(7) 0.0373(4) Uani d . . . 1 . .
H H12 0.778198 0.608821 0.494962 0.045 Uiso calc U . R 1 . .
C C27 0.75330(15) 0.53102(10) 0.46758(6) 0.0393(5) Uani d . . . 1 . .
H H9 0.752558 0.545164 0.440016 0.047 Uiso calc U . R 1 . .
C C28 0.73901(15) 0.47256(10) 0.47493(6) 0.0389(5) Uani d . . . 1 . .
H H11 0.727791 0.447317 0.452306 0.047 Uiso calc U . R 1 . .
C C29 0.74086(14) 0.45030(9) 0.51502(6) 0.0341(4) Uani d . . . 1 . .
H H10 0.731037 0.410275 0.519809 0.041 Uiso calc U . R 1 . .
C C30 0.78244(13) 0.57597(8) 0.58014(6) 0.0316(4) Uani d . . . 1 . .
C C31 0.80331(15) 0.63328(9) 0.59004(7) 0.0367(4) Uani d . . . 1 . .
C C32 0.82196(15) 0.64658(9) 0.63199(8) 0.0401(5) Uani d . . . 1 . .
C C33 0.79232(13) 0.55136(8) 0.65217(6) 0.0317(4) Uani d . . . 1 . .
C C34 0.77570(13) 0.53490(8) 0.61161(6) 0.0287(4) Uani d . . . 1 . .
C C35 0.78281(14) 0.51088(9) 0.68743(6) 0.0325(4) Uani d . . . 1 . .
C C36 0.76788(12) 0.45231(8) 0.68576(6) 0.0289(4) Uani d . . . 1 . .
C C37 0.84345(15) 0.34640(9) 0.56716(7) 0.0362(4) Uani d . . . 1 . .
H H13 0.776028 0.343962 0.569604 0.043 Uiso calc U . R 1 . .
C C38 0.89123(18) 0.30702(10) 0.54206(7) 0.0434(5) Uani d . . . 1 . .
H H14 0.856355 0.27862 0.527214 0.052 Uiso calc U . R 1 . .
C C39 0.98909(18) 0.30932(10) 0.53881(8) 0.0465(5) Uani d . . . 1 . .
H H25 1.021565 0.283731 0.520684 0.056 Uiso calc U . R 1 . .
C C40 1.04022(16) 0.34903(9) 0.56202(7) 0.0394(5) Uani d . . . 1 . .
H H15 1.107939 0.34912 0.560818 0.047 Uiso calc U . R 1 . .
C C41 1.02984(14) 0.42661(11) 0.67167(7) 0.0423(5) Uani d . . . 1 . .
C C42 1.01828(16) 0.37073(13) 0.68711(8) 0.0505(6) Uani d . . . 1 . .
H H20 1.023528 0.338442 0.669145 0.061 Uiso calc U . R 1 . .
C C43 0.99901(18) 0.36250(16) 0.72897(9) 0.0634(8) Uani d . . . 1 . .
H H19 0.990506 0.324574 0.739515 0.076 Uiso calc U . R 1 . .
C C44 0.99225(19) 0.40962(19) 0.75522(8) 0.0700(10) Uani d . . . 1 . .
H H18 0.980423 0.403811 0.783831 0.084 Uiso calc U . R 1 . .
C C45 1.0026(2) 0.46489(18) 0.74001(8) 0.0657(8) Uani d . . . 1 . .
H H17 0.997432 0.497093 0.758052 0.079 Uiso calc U . R 1 . .
C C46 1.02058(17) 0.47328(14) 0.69828(8) 0.0522(6) Uani d . . . 1 . .
H H16 1.026638 0.511408 0.687796 0.063 Uiso calc U . R 1 . .
C C47 1.12201(18) 0.54686(12) 0.62198(9) 0.0515(6) Uani d . . . 1 . .
H H24 1.15848 0.535715 0.645409 0.062 Uiso calc U . R 1 . .
C C48 1.1263(2) 0.60340(12) 0.60793(11) 0.0653(7) Uani d . . . 1 . .
H H23 1.164779 0.63086 0.621998 0.078 Uiso calc U . R 1 . .
C C49 0.76451(14) 0.35270(8) 0.66043(6) 0.0321(4) Uani d . . . 1 . .
H H32 0.710789 0.331467 0.647638 0.039 Uiso calc U . R 1 . .
H H27 0.824997 0.33325 0.652969 0.039 Uiso calc U . R 1 . .
C C50 0.75303(13) 0.35558(9) 0.70609(6) 0.0329(4) Uani d . . . 1 . .
C C51 0.75632(13) 0.41253(9) 0.72073(6) 0.0323(4) Uani d . . . 1 . .
C C52 0.75097(15) 0.42230(11) 0.76343(6) 0.0381(4) Uani d . . . 1 . .
H H31 0.75303 0.460483 0.774106 0.046 Uiso calc U . R 1 . .
C C53 0.74267(16) 0.37563(12) 0.78976(7) 0.0464(5) Uani d . . . 1 . .
H H28 0.740542 0.381943 0.818762 0.056 Uiso calc U . R 1 . .
C C54 0.73740(18) 0.31975(12) 0.77460(8) 0.0496(6) Uani d . . . 1 . .
H H29 0.729904 0.288469 0.793315 0.059 Uiso calc U . R 1 . .
C C55 0.74289(16) 0.30886(10) 0.73266(7) 0.0432(5) Uani d . . . 1 . .
H H30 0.739827 0.270536 0.722298 0.052 Uiso calc U . R 1 . .
C C56 0.78808(19) 0.53919(10) 0.72692(7) 0.0461(5) Uani d . . . 1 . .
C C57 0.80849(17) 0.67650(9) 0.55883(8) 0.0437(5) Uani d . . . 1 . .
C C58 0.47753(16) 0.43026(10) 0.47545(8) 0.0449(5) Uani d . . . 1 . .
H H36 0.444127 0.463224 0.465676 0.054 Uiso calc U . R 1 . .
C C59 0.47823(15) 0.41753(10) 0.51743(7) 0.0395(5) Uani d . . . 1 . .
H H37 0.445773 0.441957 0.536364 0.047 Uiso calc U . R 1 . .
C C60 0.34693(16) 0.29998(9) 0.56063(8) 0.0418(5) Uani d . . . 1 . .
H H39 0.356079 0.317744 0.534466 0.05 Uiso calc U . R 1 . .
C C61 0.26593(16) 0.26715(10) 0.56807(9) 0.0490(6) Uani d . . . 1 . .
H H38 0.219584 0.262412 0.54692 0.059 Uiso calc U . R 1 . .
C C62 0.58623(13) 0.45087(8) 0.62423(5) 0.0264(4) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O1 . 1.4900(15) ?
P1 C18 . 1.801(2) ?
P1 C4 . 1.802(2) ?
P1 C5 . 1.825(2) ?
P2 O2 . 1.4914(15) ?
P2 C11 . 1.803(2) ?
P2 C41 . 1.814(2) ?
P2 C10 . 1.817(2) ?
N2 C32 . 1.351(3) ?
N2 C33 . 1.357(3) ?
N3 C56 . 1.148(3) ?
N4 C32 . 1.360(3) ?
N4 H4A . 0.88 ?
N4 H4B . 0.88 ?
N5 C57 . 1.151(3) ?
C1 C58 . 1.370(4) ?
C1 C2 . 1.381(4) ?
C1 H1 . 0.95 ?
C2 C3 . 1.381(4) ?
C2 H35 . 0.95 ?
C3 C4 . 1.393(3) ?
C3 H34 . 0.95 ?
C4 C59 . 1.398(3) ?
C5 C19 . 1.402(3) ?
C5 C62 . 1.419(3) ?
C6 C62 . 1.509(2) ?
C6 C23 . 1.557(3) ?
C6 C7 . 1.583(2) ?
C6 H33 . 1.0 ?
C7 C36 . 1.531(3) ?
C7 C49 . 1.536(2) ?
C7 C8 . 1.572(3) ?
C8 C9 . 1.515(2) ?
C8 C23 . 1.597(2) ?
C8 H26 . 1.0 ?
C9 C37 . 1.399(3) ?
C9 C10 . 1.411(3) ?
C10 C40 . 1.401(3) ?
C11 C47 . 1.390(3) ?
C11 C12 . 1.396(3) ?
C12 C13 . 1.391(3) ?
C12 H22 . 0.95 ?
C13 C14 . 1.387(5) ?
C13 H21 . 0.95 ?
C14 C48 . 1.377(5) ?
C14 H2 . 0.95 ?
C15 C16 . 1.378(4) ?
C15 C61 . 1.379(4) ?
C15 H3 . 0.95 ?
C16 C17 . 1.382(4) ?
C16 H4 . 0.95 ?
C17 C18 . 1.401(3) ?
C17 H40 . 0.95 ?
C18 C60 . 1.393(3) ?
C19 C20 . 1.386(3) ?
C19 H5 . 0.95 ?
C20 C21 . 1.381(3) ?
C20 H6 . 0.95 ?
C21 C22 . 1.389(3) ?
C21 H7 . 0.95 ?
C22 C62 . 1.404(3) ?
C22 H8 . 0.95 ?
C23 C24 . 1.506(3) ?
C23 C34 . 1.511(2) ?
C24 C29 . 1.391(3) ?
C24 C25 . 1.408(3) ?
C25 C26 . 1.395(3) ?
C25 C30 . 1.464(3) ?
C26 C27 . 1.383(3) ?
C26 H12 . 0.95 ?
C27 C28 . 1.390(3) ?
C27 H9 . 0.95 ?
C28 C29 . 1.396(3) ?
C28 H11 . 0.95 ?
C29 H10 . 0.95 ?
C30 C31 . 1.396(3) ?
C30 C34 . 1.397(3) ?
C31 C32 . 1.416(3) ?
C31 C57 . 1.424(3) ?
C33 C34 . 1.386(3) ?
C33 C35 . 1.483(3) ?
C35 C36 . 1.374(3) ?
C35 C56 . 1.438(3) ?
C36 C51 . 1.468(3) ?
C37 C38 . 1.393(3) ?
C37 H13 . 0.95 ?
C38 C39 . 1.377(4) ?
C38 H14 . 0.95 ?
C39 C40 . 1.387(4) ?
C39 H25 . 0.95 ?
C40 H15 . 0.95 ?
C41 C46 . 1.388(4) ?
C41 C42 . 1.397(4) ?
C42 C43 . 1.394(4) ?
C42 H20 . 0.95 ?
C43 C44 . 1.386(5) ?
C43 H19 . 0.95 ?
C44 C45 . 1.379(5) ?
C44 H18 . 0.95 ?
C45 C46 . 1.387(4) ?
C45 H17 . 0.95 ?
C46 H16 . 0.95 ?
C47 C48 . 1.388(4) ?
C47 H24 . 0.95 ?
C48 H23 . 0.95 ?
C49 C50 . 1.487(3) ?
C49 H32 . 0.99 ?
C49 H27 . 0.99 ?
C50 C55 . 1.389(3) ?
C50 C51 . 1.403(3) ?
C51 C52 . 1.402(3) ?
C52 C53 . 1.381(3) ?
C52 H31 . 0.95 ?
C53 C54 . 1.386(4) ?
C53 H28 . 0.95 ?
C54 C55 . 1.382(4) ?
C54 H29 . 0.95 ?
C55 H30 . 0.95 ?
C58 C59 . 1.390(3) ?
C58 H36 . 0.95 ?
C59 H37 . 0.95 ?
C60 C61 . 1.388(3) ?
C60 H39 . 0.95 ?
C61 H38 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 P1 C18 . . 110.17(9) ?
O1 P1 C4 . . 112.78(9) ?
C18 P1 C4 . . 106.07(10) ?
O1 P1 C5 . . 115.62(9) ?
C18 P1 C5 . . 106.25(9) ?
C4 P1 C5 . . 105.30(9) ?
O2 P2 C11 . . 111.12(9) ?
O2 P2 C41 . . 110.15(9) ?
C11 P2 C41 . . 109.35(11) ?
O2 P2 C10 . . 110.82(9) ?
C11 P2 C10 . . 108.54(10) ?
C41 P2 C10 . . 106.75(10) ?
C32 N2 C33 . . 119.38(18) ?
C32 N4 H4A . . 120.0 ?
C32 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
C58 C1 C2 . . 120.3(2) ?
C58 C1 H1 . . 119.9 ?
C2 C1 H1 . . 119.9 ?
C1 C2 C3 . . 120.7(2) ?
C1 C2 H35 . . 119.7 ?
C3 C2 H35 . . 119.7 ?
C2 C3 C4 . . 119.6(2) ?
C2 C3 H34 . . 120.2 ?
C4 C3 H34 . . 120.2 ?
C3 C4 C59 . . 119.4(2) ?
C3 C4 P1 . . 118.24(16) ?
C59 C4 P1 . . 122.30(17) ?
C19 C5 C62 . . 119.62(17) ?
C19 C5 P1 . . 117.10(15) ?
C62 C5 P1 . . 123.07(14) ?
C62 C6 C23 . . 125.09(15) ?
C62 C6 C7 . . 124.09(15) ?
C23 C6 C7 . . 88.57(13) ?
C62 C6 H33 . . 105.5 ?
C23 C6 H33 . . 105.5 ?
C7 C6 H33 . . 105.5 ?
C36 C7 C49 . . 106.02(15) ?
C36 C7 C8 . . 112.19(15) ?
C49 C7 C8 . . 118.75(15) ?
C36 C7 C6 . . 115.43(14) ?
C49 C7 C6 . . 116.82(15) ?
C8 C7 C6 . . 87.27(13) ?
C9 C8 C7 . . 117.86(15) ?
C9 C8 C23 . . 120.43(15) ?
C7 C8 C23 . . 87.56(13) ?
C9 C8 H26 . . 109.7 ?
C7 C8 H26 . . 109.7 ?
C23 C8 H26 . . 109.7 ?
C37 C9 C10 . . 117.72(18) ?
C37 C9 C8 . . 123.30(18) ?
C10 C9 C8 . . 118.98(17) ?
C40 C10 C9 . . 120.0(2) ?
C40 C10 P2 . . 113.67(16) ?
C9 C10 P2 . . 126.09(15) ?
C47 C11 C12 . . 118.9(2) ?
C47 C11 P2 . . 118.01(19) ?
C12 C11 P2 . . 122.57(17) ?
C13 C12 C11 . . 120.1(2) ?
C13 C12 H22 . . 119.9 ?
C11 C12 H22 . . 119.9 ?
C14 C13 C12 . . 120.2(3) ?
C14 C13 H21 . . 119.9 ?
C12 C13 H21 . . 119.9 ?
C48 C14 C13 . . 120.0(3) ?
C48 C14 H2 . . 120.0 ?
C13 C14 H2 . . 120.0 ?
C16 C15 C61 . . 120.4(2) ?
C16 C15 H3 . . 119.8 ?
C61 C15 H3 . . 119.8 ?
C15 C16 C17 . . 120.2(2) ?
C15 C16 H4 . . 119.9 ?
C17 C16 H4 . . 119.9 ?
C16 C17 C18 . . 119.8(2) ?
C16 C17 H40 . . 120.1 ?
C18 C17 H40 . . 120.1 ?
C60 C18 C17 . . 119.6(2) ?
C60 C18 P1 . . 123.57(18) ?
C17 C18 P1 . . 116.80(17) ?
C20 C19 C5 . . 121.42(19) ?
C20 C19 H5 . . 119.3 ?
C5 C19 H5 . . 119.3 ?
C21 C20 C19 . . 119.39(18) ?
C21 C20 H6 . . 120.3 ?
C19 C20 H6 . . 120.3 ?
C20 C21 C22 . . 120.14(18) ?
C20 C21 H7 . . 119.9 ?
C22 C21 H7 . . 119.9 ?
C21 C22 C62 . . 121.97(18) ?
C21 C22 H8 . . 119.0 ?
C62 C22 H8 . . 119.0 ?
C24 C23 C34 . . 102.17(15) ?
C24 C23 C6 . . 119.43(15) ?
C34 C23 C6 . . 118.73(15) ?
C24 C23 C8 . . 123.44(15) ?
C34 C23 C8 . . 106.02(14) ?
C6 C23 C8 . . 87.32(13) ?
C29 C24 C25 . . 119.79(18) ?
C29 C24 C23 . . 129.49(18) ?
C25 C24 C23 . . 110.70(16) ?
C26 C25 C24 . . 120.86(19) ?
C26 C25 C30 . . 131.36(19) ?
C24 C25 C30 . . 107.77(17) ?
C27 C26 C25 . . 118.8(2) ?
C27 C26 H12 . . 120.6 ?
C25 C26 H12 . . 120.6 ?
C26 C27 C28 . . 120.63(19) ?
C26 C27 H9 . . 119.7 ?
C28 C27 H9 . . 119.7 ?
C27 C28 C29 . . 121.1(2) ?
C27 C28 H11 . . 119.5 ?
C29 C28 H11 . . 119.5 ?
C24 C29 C28 . . 118.8(2) ?
C24 C29 H10 . . 120.6 ?
C28 C29 H10 . . 120.6 ?
C31 C30 C34 . . 119.64(19) ?
C31 C30 C25 . . 131.34(19) ?
C34 C30 C25 . . 108.94(17) ?
C30 C31 C32 . . 117.74(19) ?
C30 C31 C57 . . 121.1(2) ?
C32 C31 C57 . . 121.1(2) ?
N2 C32 N4 . . 117.2(2) ?
N2 C32 C31 . . 122.06(19) ?
N4 C32 C31 . . 120.8(2) ?
N2 C33 C34 . . 121.68(19) ?
N2 C33 C35 . . 115.65(18) ?
C34 C33 C35 . . 122.64(17) ?
C33 C34 C30 . . 119.42(18) ?
C33 C34 C23 . . 129.75(17) ?
C30 C34 C23 . . 110.35(17) ?
C36 C35 C56 . . 119.54(19) ?
C36 C35 C33 . . 127.44(18) ?
C56 C35 C33 . . 113.00(18) ?
C35 C36 C51 . . 127.32(18) ?
C35 C36 C7 . . 125.42(17) ?
C51 C36 C7 . . 107.20(16) ?
C38 C37 C9 . . 121.6(2) ?
C38 C37 H13 . . 119.2 ?
C9 C37 H13 . . 119.2 ?
C39 C38 C37 . . 119.9(2) ?
C39 C38 H14 . . 120.1 ?
C37 C38 H14 . . 120.1 ?
C38 C39 C40 . . 119.9(2) ?
C38 C39 H25 . . 120.0 ?
C40 C39 H25 . . 120.0 ?
C39 C40 C10 . . 120.6(2) ?
C39 C40 H15 . . 119.7 ?
C10 C40 H15 . . 119.7 ?
C46 C41 C42 . . 119.3(2) ?
C46 C41 P2 . . 124.0(2) ?
C42 C41 P2 . . 116.19(19) ?
C43 C42 C41 . . 119.8(3) ?
C43 C42 H20 . . 120.1 ?
C41 C42 H20 . . 120.1 ?
C44 C43 C42 . . 120.1(3) ?
C44 C43 H19 . . 120.0 ?
C42 C43 H19 . . 120.0 ?
C45 C44 C43 . . 120.3(2) ?
C45 C44 H18 . . 119.8 ?
C43 C44 H18 . . 119.8 ?
C44 C45 C46 . . 119.8(3) ?
C44 C45 H17 . . 120.1 ?
C46 C45 H17 . . 120.1 ?
C45 C46 C41 . . 120.8(3) ?
C45 C46 H16 . . 119.6 ?
C41 C46 H16 . . 119.6 ?
C48 C47 C11 . . 120.7(3) ?
C48 C47 H24 . . 119.6 ?
C11 C47 H24 . . 119.6 ?
C14 C48 C47 . . 120.0(3) ?
C14 C48 H23 . . 120.0 ?
C47 C48 H23 . . 120.0 ?
C50 C49 C7 . . 104.74(16) ?
C50 C49 H32 . . 110.8 ?
C7 C49 H32 . . 110.8 ?
C50 C49 H27 . . 110.8 ?
C7 C49 H27 . . 110.8 ?
H32 C49 H27 . . 108.9 ?
C55 C50 C51 . . 121.8(2) ?
C55 C50 C49 . . 126.2(2) ?
C51 C50 C49 . . 111.97(17) ?
C52 C51 C50 . . 118.87(19) ?
C52 C51 C36 . . 131.6(2) ?
C50 C51 C36 . . 109.49(17) ?
C53 C52 C51 . . 119.1(2) ?
C53 C52 H31 . . 120.5 ?
C51 C52 H31 . . 120.5 ?
C52 C53 C54 . . 121.1(2) ?
C52 C53 H28 . . 119.4 ?
C54 C53 H28 . . 119.4 ?
C55 C54 C53 . . 121.0(2) ?
C55 C54 H29 . . 119.5 ?
C53 C54 H29 . . 119.5 ?
C54 C55 C50 . . 118.1(2) ?
C54 C55 H30 . . 120.9 ?
C50 C55 H30 . . 120.9 ?
N3 C56 C35 . . 179.8(3) ?
N5 C57 C31 . . 178.3(3) ?
C1 C58 C59 . . 120.1(2) ?
C1 C58 H36 . . 120.0 ?
C59 C58 H36 . . 120.0 ?
C58 C59 C4 . . 119.9(2) ?
C58 C59 H37 . . 120.0 ?
C4 C59 H37 . . 120.0 ?
C61 C60 C18 . . 119.7(2) ?
C61 C60 H39 . . 120.2 ?
C18 C60 H39 . . 120.2 ?
C15 C61 C60 . . 120.3(2) ?
C15 C61 H38 . . 119.9 ?
C60 C61 H38 . . 119.9 ?
C22 C62 C5 . . 117.45(17) ?
C22 C62 C6 . . 122.02(16) ?
C5 C62 C6 . . 120.53(16) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C58 C1 C2 C3 . . . . 0.0(5) ?
C1 C2 C3 C4 . . . . 1.0(4) ?
C2 C3 C4 C59 . . . . -1.7(4) ?
C2 C3 C4 P1 . . . . 175.5(2) ?
O1 P1 C4 C3 . . . . 26.1(2) ?
C18 P1 C4 C3 . . . . -94.59(19) ?
C5 P1 C4 C3 . . . . 153.04(18) ?
O1 P1 C4 C59 . . . . -156.77(17) ?
C18 P1 C4 C59 . . . . 82.55(19) ?
C5 P1 C4 C59 . . . . -29.8(2) ?
O1 P1 C5 C19 . . . . -141.50(16) ?
C18 P1 C5 C19 . . . . -18.94(18) ?
C4 P1 C5 C19 . . . . 93.31(17) ?
O1 P1 C5 C62 . . . . 43.79(19) ?
C18 P1 C5 C62 . . . . 166.34(16) ?
C4 P1 C5 C62 . . . . -81.40(17) ?
C62 C6 C7 C36 . . . . -42.4(2) ?
C23 C6 C7 C36 . . . . 90.29(17) ?
C62 C6 C7 C49 . . . . 83.3(2) ?
C23 C6 C7 C49 . . . . -144.07(16) ?
C62 C6 C7 C8 . . . . -155.69(17) ?
C23 C6 C7 C8 . . . . -23.04(13) ?
C36 C7 C8 C9 . . . . 142.60(16) ?
C49 C7 C8 C9 . . . . 18.3(2) ?
C6 C7 C8 C9 . . . . -100.98(17) ?
C36 C7 C8 C23 . . . . -93.97(16) ?
C49 C7 C8 C23 . . . . 141.73(16) ?
C6 C7 C8 C23 . . . . 22.45(12) ?
C7 C8 C9 C37 . . . . 50.6(2) ?
C23 C8 C9 C37 . . . . -54.1(3) ?
C7 C8 C9 C10 . . . . -128.87(18) ?
C23 C8 C9 C10 . . . . 126.37(19) ?
C37 C9 C10 C40 . . . . 4.6(3) ?
C8 C9 C10 C40 . . . . -175.83(17) ?
C37 C9 C10 P2 . . . . -169.38(15) ?
C8 C9 C10 P2 . . . . 10.2(3) ?
O2 P2 C10 C40 . . . . -8.14(18) ?
C11 P2 C10 C40 . . . . 114.14(16) ?
C41 P2 C10 C40 . . . . -128.09(16) ?
O2 P2 C10 C9 . . . . 166.19(16) ?
C11 P2 C10 C9 . . . . -71.53(19) ?
C41 P2 C10 C9 . . . . 46.2(2) ?
O2 P2 C11 C47 . . . . -56.7(2) ?
C41 P2 C11 C47 . . . . 65.1(2) ?
C10 P2 C11 C47 . . . . -178.81(17) ?
O2 P2 C11 C12 . . . . 114.87(18) ?
C41 P2 C11 C12 . . . . -123.33(18) ?
C10 P2 C11 C12 . . . . -7.2(2) ?
C47 C11 C12 C13 . . . . -0.9(3) ?
P2 C11 C12 C13 . . . . -172.41(18) ?
C11 C12 C13 C14 . . . . -0.7(4) ?
C12 C13 C14 C48 . . . . 1.4(4) ?
C61 C15 C16 C17 . . . . 1.2(4) ?
C15 C16 C17 C18 . . . . 0.0(4) ?
C16 C17 C18 C60 . . . . -1.1(3) ?
C16 C17 C18 P1 . . . . -178.60(18) ?
O1 P1 C18 C60 . . . . -126.60(18) ?
C4 P1 C18 C60 . . . . -4.2(2) ?
C5 P1 C18 C60 . . . . 107.47(19) ?
O1 P1 C18 C17 . . . . 50.76(19) ?
C4 P1 C18 C17 . . . . 173.11(17) ?
C5 P1 C18 C17 . . . . -75.17(18) ?
C62 C5 C19 C20 . . . . -0.1(3) ?
P1 C5 C19 C20 . . . . -175.04(17) ?
C5 C19 C20 C21 . . . . 0.4(3) ?
C19 C20 C21 C22 . . . . -0.3(3) ?
C20 C21 C22 C62 . . . . 0.0(3) ?
C62 C6 C23 C24 . . . . -78.1(2) ?
C7 C6 C23 C24 . . . . 150.03(16) ?
C62 C6 C23 C34 . . . . 47.7(2) ?
C7 C6 C23 C34 . . . . -84.15(17) ?
C62 C6 C23 C8 . . . . 154.55(17) ?
C7 C6 C23 C8 . . . . 22.66(13) ?
C9 C8 C23 C24 . . . . -25.6(3) ?
C7 C8 C23 C24 . . . . -146.80(18) ?
C9 C8 C23 C34 . . . . -142.53(17) ?
C7 C8 C23 C34 . . . . 96.31(15) ?
C9 C8 C23 C6 . . . . 98.32(18) ?
C7 C8 C23 C6 . . . . -22.85(13) ?
C34 C23 C24 C29 . . . . -176.51(19) ?
C6 C23 C24 C29 . . . . -43.2(3) ?
C8 C23 C24 C29 . . . . 64.8(3) ?
C34 C23 C24 C25 . . . . 1.86(19) ?
C6 C23 C24 C25 . . . . 135.19(17) ?
C8 C23 C24 C25 . . . . -116.86(19) ?
C29 C24 C25 C26 . . . . -2.0(3) ?
C23 C24 C25 C26 . . . . 179.42(17) ?
C29 C24 C25 C30 . . . . 178.13(17) ?
C23 C24 C25 C30 . . . . -0.4(2) ?
C24 C25 C26 C27 . . . . 1.2(3) ?
C30 C25 C26 C27 . . . . -178.96(19) ?
C25 C26 C27 C28 . . . . 0.2(3) ?
C26 C27 C28 C29 . . . . -0.8(3) ?
C25 C24 C29 C28 . . . . 1.4(3) ?
C23 C24 C29 C28 . . . . 179.62(18) ?
C27 C28 C29 C24 . . . . 0.0(3) ?
C26 C25 C30 C31 . . . . -4.6(3) ?
C24 C25 C30 C31 . . . . 175.2(2) ?
C26 C25 C30 C34 . . . . 178.8(2) ?
C24 C25 C30 C34 . . . . -1.4(2) ?
C34 C30 C31 C32 . . . . 3.4(3) ?
C25 C30 C31 C32 . . . . -172.95(19) ?
C34 C30 C31 C57 . . . . -178.51(19) ?
C25 C30 C31 C57 . . . . 5.2(3) ?
C33 N2 C32 N4 . . . . -179.0(2) ?
C33 N2 C32 C31 . . . . 1.1(3) ?
C30 C31 C32 N2 . . . . -3.2(3) ?
C57 C31 C32 N2 . . . . 178.7(2) ?
C30 C31 C32 N4 . . . . 177.0(2) ?
C57 C31 C32 N4 . . . . -1.1(3) ?
C32 N2 C33 C34 . . . . 0.7(3) ?
C32 N2 C33 C35 . . . . -177.37(18) ?
N2 C33 C34 C30 . . . . -0.4(3) ?
C35 C33 C34 C30 . . . . 177.51(17) ?
N2 C33 C34 C23 . . . . 170.75(18) ?
C35 C33 C34 C23 . . . . -11.3(3) ?
C31 C30 C34 C33 . . . . -1.7(3) ?
C25 C30 C34 C33 . . . . 175.38(16) ?
C31 C30 C34 C23 . . . . -174.45(17) ?
C25 C30 C34 C23 . . . . 2.6(2) ?
C24 C23 C34 C33 . . . . -174.51(19) ?
C6 C23 C34 C33 . . . . 51.7(3) ?
C8 C23 C34 C33 . . . . -44.1(2) ?
C24 C23 C34 C30 . . . . -2.72(19) ?
C6 C23 C34 C30 . . . . -136.46(17) ?
C8 C23 C34 C30 . . . . 127.70(16) ?
N2 C33 C35 C36 . . . . -174.08(19) ?
C34 C33 C35 C36 . . . . 7.9(3) ?
N2 C33 C35 C56 . . . . 7.6(3) ?
C34 C33 C35 C56 . . . . -170.45(19) ?
C56 C35 C36 C51 . . . . -0.3(3) ?
C33 C35 C36 C51 . . . . -178.50(18) ?
C56 C35 C36 C7 . . . . -176.95(19) ?
C33 C35 C36 C7 . . . . 4.8(3) ?
C49 C7 C36 C35 . . . . 170.26(18) ?
C8 C7 C36 C35 . . . . 39.2(2) ?
C6 C7 C36 C35 . . . . -58.7(2) ?
C49 C7 C36 C51 . . . . -6.99(19) ?
C8 C7 C36 C51 . . . . -138.09(15) ?
C6 C7 C36 C51 . . . . 124.03(16) ?
C10 C9 C37 C38 . . . . -5.0(3) ?
C8 C9 C37 C38 . . . . 175.49(19) ?
C9 C37 C38 C39 . . . . 1.2(3) ?
C37 C38 C39 C40 . . . . 3.1(4) ?
C38 C39 C40 C10 . . . . -3.4(3) ?
C9 C10 C40 C39 . . . . -0.6(3) ?
P2 C10 C40 C39 . . . . 174.15(18) ?
O2 P2 C41 C46 . . . . 104.7(2) ?
C11 P2 C41 C46 . . . . -17.7(2) ?
C10 P2 C41 C46 . . . . -134.90(19) ?
O2 P2 C41 C42 . . . . -66.56(19) ?
C11 P2 C41 C42 . . . . 171.06(16) ?
C10 P2 C41 C42 . . . . 53.82(18) ?
C46 C41 C42 C43 . . . . -0.9(3) ?
P2 C41 C42 C43 . . . . 170.82(18) ?
C41 C42 C43 C44 . . . . -0.6(4) ?
C42 C43 C44 C45 . . . . 1.3(4) ?
C43 C44 C45 C46 . . . . -0.5(4) ?
C44 C45 C46 C41 . . . . -1.0(4) ?
C42 C41 C46 C45 . . . . 1.7(3) ?
P2 C41 C46 C45 . . . . -169.30(19) ?
C12 C11 C47 C48 . . . . 1.8(4) ?
P2 C11 C47 C48 . . . . 173.7(2) ?
C13 C14 C48 C47 . . . . -0.6(5) ?
C11 C47 C48 C14 . . . . -1.0(4) ?
C36 C7 C49 C50 . . . . 7.57(19) ?
C8 C7 C49 C50 . . . . 134.85(17) ?
C6 C7 C49 C50 . . . . -122.64(17) ?
C7 C49 C50 C55 . . . . 176.07(19) ?
C7 C49 C50 C51 . . . . -5.8(2) ?
C55 C50 C51 C52 . . . . 1.2(3) ?
C49 C50 C51 C52 . . . . -177.08(17) ?
C55 C50 C51 C36 . . . . 179.68(18) ?
C49 C50 C51 C36 . . . . 1.4(2) ?
C35 C36 C51 C52 . . . . 4.7(3) ?
C7 C36 C51 C52 . . . . -178.15(19) ?
C35 C36 C51 C50 . . . . -173.56(18) ?
C7 C36 C51 C50 . . . . 3.6(2) ?
C50 C51 C52 C53 . . . . 0.0(3) ?
C36 C51 C52 C53 . . . . -178.1(2) ?
C51 C52 C53 C54 . . . . -1.5(3) ?
C52 C53 C54 C55 . . . . 1.8(4) ?
C53 C54 C55 C50 . . . . -0.5(3) ?
C51 C50 C55 C54 . . . . -0.9(3) ?
C49 C50 C55 C54 . . . . 177.1(2) ?
C2 C1 C58 C59 . . . . -0.2(4) ?
C1 C58 C59 C4 . . . . -0.5(3) ?
C3 C4 C59 C58 . . . . 1.5(3) ?
P1 C4 C59 C58 . . . . -175.62(17) ?
C17 C18 C60 C61 . . . . 1.1(3) ?
P1 C18 C60 C61 . . . . 178.40(17) ?
C16 C15 C61 C60 . . . . -1.2(4) ?
C18 C60 C61 C15 . . . . 0.1(3) ?
C21 C22 C62 C5 . . . . 0.3(3) ?
C21 C22 C62 C6 . . . . 179.74(18) ?
C19 C5 C62 C22 . . . . -0.2(3) ?
P1 C5 C62 C22 . . . . 174.41(14) ?
C19 C5 C62 C6 . . . . -179.67(17) ?
P1 C5 C62 C6 . . . . -5.1(3) ?
C23 C6 C62 C22 . . . . -43.9(3) ?
C7 C6 C62 C22 . . . . 72.1(2) ?
C23 C6 C62 C5 . . . . 135.52(19) ?
C7 C6 C62 C5 . . . . -108.5(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4B O1 6_765 0.88 2.18 3.019(3) 158.9 ?
C3 H34 N5 6_755 0.95 2.46 3.403(3) 174.1 ?



