# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2371133'
loop_
_audit_author_name
_audit_author_address
'Sheng-Jiao Yan'
;Yunnan University
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-07
_diffrn_source_power             0.07
_audit_creation_method           
;
FinalCif V88 by Daniel Kratzert, Freiburg 2023,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C32 H25 N3 O4'
_chemical_formula_moiety         'C32 H25 N3 O4'
_exptl_crystal_colour_primary    yellow
_chemical_formula_weight         515.55
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P  21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1041(6)
_cell_length_b                   16.5967(12)
_cell_length_c                   30.366(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.114(2)
_cell_angle_gamma                90
_cell_volume                     5071.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.20
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1579 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.9187.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            147402
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12653
_reflns_number_gt                9199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+15.1780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12653
_refine_ls_number_parameters     795
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0928
_refine_ls_wR_factor_ref         0.1931
_refine_ls_wR_factor_gt          0.1804
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.069
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C49-C50 \\sim C49-C50A
 with sigma of 0.02
 C49-C54 \\sim C49-C54A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C49-C51 \\sim C49-C51A
 with sigma of 0.04
 C49-C53 \\sim C49-C53A
 with sigma of 0.04
 C50-C52 \\sim C50A-C52A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
 C25-C26 \\sim C25-C26A
 with sigma of 0.02
 C25-C30 \\sim C25-C30A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C25-C27 \\sim C25-C27A
 with sigma of 0.04
 C25-C29 \\sim C25-C29A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C25, C26, C26A, C27, C27A, C28, C28A, C29, C29A, C30, C30A, C49, C50, C50A,
 C51, C51A, C52, C52A, C53, C53A, C54, C54A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0001
4. Others
 Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=
 Sof(H53A)=Sof(C54A)=Sof(H54A)=1-FVAR(1)
 Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=
 Sof(C54)=Sof(H54)=FVAR(1)
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=
 Sof(H29A)=Sof(C30A)=Sof(H30A)=1-FVAR(2)
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=
 Sof(C30)=Sof(H30)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C17(H17A,H17B), C24(H24A,H24B), C37(H37A,H37B),
 C48(H48A,H48B), C55(H55A,H55B), C56(H56A,H56B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C4(H4), C5(H5), C15(H15), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C26(H26), C26A(H26A), C27(H27), C27A(H27A),
 C28(H28), C28A(H28A), C29(H29), C29A(H29A), C30(H30), C30A(H30A), N6(H6),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C42(H42), C50(H50),
 C50A(H50A), C51(H51), C51A(H51A), C52(H52), C52A(H52A), C53(H53), C53A(H53A),
 C54(H54), C54A(H54A), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0821(2) 0.08060(14) 0.14989(8) 0.0273(5) Uani 1 1 d . . . . .
O2 O -0.1513(2) 0.09480(14) 0.21514(8) 0.0269(5) Uani 1 1 d . . . . .
O3 O -0.1228(2) -0.07313(13) 0.33533(8) 0.0248(5) Uani 1 1 d . . . . .
O4 O 0.4579(2) -0.05515(15) 0.20173(8) 0.0298(5) Uani 1 1 d . . . . .
N1 N 0.2808(2) 0.01243(16) 0.16543(9) 0.0216(5) Uani 1 1 d . . . . .
N2 N -0.1703(2) 0.01501(16) 0.27674(9) 0.0217(5) Uani 1 1 d . . . . .
N3 N 0.1524(3) -0.13403(17) 0.33412(10) 0.0260(6) Uani 1 1 d . . . . .
H3 H 0.079496 -0.136934 0.347863 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3588(5) -0.0066(3) 0.04800(13) 0.0554(13) Uani 1 1 d . . . . .
H1 H 0.367602 0.048819 0.041036 0.067 Uiso 1 1 calc R U . . .
C2 C 0.3635(5) -0.0649(5) 0.01464(15) 0.074(2) Uani 1 1 d . . . . .
H2 H 0.373090 -0.048432 -0.014864 0.089 Uiso 1 1 calc R U . . .
C3 C 0.3542(4) -0.1460(4) 0.0243(2) 0.075(2) Uani 1 1 d . . . . .
H3A H 0.360287 -0.185538 0.001910 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3359(5) -0.1684(4) 0.0673(2) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.327262 -0.223846 0.074317 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3301(5) -0.1109(3) 0.09995(17) 0.0584(14) Uani 1 1 d . . . . .
H5 H 0.317966 -0.127493 0.129268 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3416(3) -0.0293(3) 0.09069(12) 0.0347(8) Uani 1 1 d . . . . .
C7 C 0.3436(3) 0.0355(2) 0.12581(11) 0.0282(7) Uani 1 1 d . . . . .
H7A H 0.437100 0.050459 0.134547 0.034 Uiso 1 1 calc R U . . .
H7B H 0.298014 0.083898 0.112839 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3455(3) -0.02921(19) 0.20037(11) 0.0235(7) Uani 1 1 d . . . . .
C9 C 0.2493(3) -0.03554(19) 0.23466(11) 0.0219(6) Uani 1 1 d . . . . .
C10 C 0.1352(3) 0.00936(18) 0.21987(11) 0.0213(6) Uani 1 1 d . . . . .
C11 C 0.1549(3) 0.04060(18) 0.17496(11) 0.0221(6) Uani 1 1 d . . . . .
C12 C 0.0308(3) 0.00788(18) 0.24609(11) 0.0214(6) Uani 1 1 d . . . . .
C13 C 0.0398(3) -0.03930(19) 0.28421(11) 0.0224(6) Uani 1 1 d . . . . .
C14 C 0.1526(3) -0.08534(19) 0.29854(11) 0.0238(7) Uani 1 1 d . . . . .
C15 C 0.2626(3) -0.08070(19) 0.27249(11) 0.0238(7) Uani 1 1 d . . . . .
H15 H 0.343212 -0.108231 0.281142 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2672(3) -0.1823(2) 0.35110(12) 0.0263(7) Uani 1 1 d . . . . .
H16A H 0.341211 -0.146420 0.362004 0.032 Uiso 1 1 calc R U . . .
H16B H 0.297563 -0.216166 0.327107 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2281(3) -0.2357(2) 0.38860(11) 0.0270(7) Uani 1 1 d . . . . .
H17A H 0.152701 -0.270369 0.377468 0.032 Uiso 1 1 calc R U . . .
H17B H 0.303754 -0.271272 0.398350 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1891(3) -0.1883(2) 0.42764(12) 0.0290(7) Uani 1 1 d . . . . .
C19 C 0.2855(4) -0.1430(2) 0.45272(13) 0.0361(8) Uani 1 1 d . . . . .
H19 H 0.374426 -0.142691 0.444889 0.043 Uiso 1 1 calc R U . . .
C20 C 0.2527(5) -0.0988(3) 0.48873(15) 0.0505(11) Uani 1 1 d . . . . .
H20 H 0.319317 -0.068912 0.505700 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1231(5) -0.0979(3) 0.50014(18) 0.0593(13) Uani 1 1 d . . . . .
H21 H 0.100245 -0.066787 0.524597 0.071 Uiso 1 1 calc R U . . .
C22 C 0.0270(5) -0.1426(3) 0.47580(17) 0.0569(13) Uani 1 1 d . . . . .
H22 H -0.061619 -0.142914 0.483927 0.068 Uiso 1 1 calc R U . . .
C23 C 0.0595(4) -0.1869(3) 0.43953(14) 0.0407(9) Uani 1 1 d . . . . .
H23 H -0.007540 -0.216659 0.422672 0.049 Uiso 1 1 calc R U . . .
C24 C -0.3097(3) 0.03033(19) 0.28333(11) 0.0226(6) Uani 1 1 d . . . . .
H24A H -0.355997 -0.021843 0.285827 0.027 Uiso 1 1 calc R U . . .
H24B H -0.352113 0.058764 0.257093 0.027 Uiso 1 1 calc R U . . .
C25 C -0.3270(3) 0.0800(2) 0.32405(11) 0.0245(5) Uani 1 1 d D . . . .
C26 C -0.3942(5) 0.0429(4) 0.35940(18) 0.0267(9) Uani 0.638(8) 1 d D . P A 1
H26 H -0.424249 -0.011267 0.356685 0.032 Uiso 0.638(8) 1 calc R U P A 1
C26A C -0.4312(13) 0.0773(9) 0.3464(5) 0.058(4) Uani 0.362(8) 1 d D . P A 2
H26A H -0.496944 0.037286 0.339404 0.070 Uiso 0.362(8) 1 calc R U P A 2
C27 C -0.4141(5) 0.0873(4) 0.39729(19) 0.0299(10) Uani 0.638(8) 1 d D . P A 1
H27 H -0.458697 0.063509 0.420281 0.036 Uiso 0.638(8) 1 calc R U P A 1
C27A C -0.4483(14) 0.1321(9) 0.3805(6) 0.070(4) Uani 0.362(8) 1 d D . P A 2
H27A H -0.524708 0.128485 0.396506 0.084 Uiso 0.362(8) 1 calc R U P A 2
C28 C -0.3691(6) 0.1658(4) 0.4014(2) 0.0298(11) Uani 0.638(8) 1 d D . P A 1
H28 H -0.382078 0.195620 0.427412 0.036 Uiso 0.638(8) 1 calc R U P A 1
C28A C -0.3540(11) 0.1917(7) 0.3911(4) 0.034(2) Uani 0.362(8) 1 d D . P A 2
H28A H -0.363178 0.226756 0.415371 0.041 Uiso 0.362(8) 1 calc R U P A 2
C29 C -0.3059(8) 0.2008(4) 0.3682(2) 0.0330(13) Uani 0.638(8) 1 d D . P A 1
H29 H -0.273938 0.254520 0.371260 0.040 Uiso 0.638(8) 1 calc R U P A 1
C29A C -0.2489(12) 0.1993(6) 0.3666(3) 0.0297(19) Uani 0.362(8) 1 d D . P A 2
H29A H -0.185999 0.241121 0.373097 0.036 Uiso 0.362(8) 1 calc R U P A 2
C30 C -0.2884(6) 0.1574(3) 0.3297(2) 0.0272(10) Uani 0.638(8) 1 d D . P A 1
H30 H -0.247589 0.183413 0.306583 0.033 Uiso 0.638(8) 1 calc R U P A 1
C30A C -0.2327(11) 0.1463(6) 0.3320(3) 0.030(2) Uani 0.362(8) 1 d D . P A 2
H30A H -0.161618 0.153108 0.313807 0.036 Uiso 0.362(8) 1 calc R U P A 2
C63 C -0.0883(3) -0.03665(18) 0.30341(11) 0.0217(6) Uani 1 1 d . . . . .
C64 C -0.1045(3) 0.04626(18) 0.24189(11) 0.0218(6) Uani 1 1 d . . . . .
O5 O 0.9618(2) 0.31223(15) 0.19598(8) 0.0300(5) Uani 1 1 d . . . . .
O6 O 0.5883(2) 0.17214(14) 0.14659(8) 0.0280(5) Uani 1 1 d . . . . .
O7 O 0.3526(2) 0.16357(14) 0.21131(8) 0.0299(5) Uani 1 1 d . . . . .
O8 O 0.3850(2) 0.33253(14) 0.33110(8) 0.0269(5) Uani 1 1 d . . . . .
N4 N 0.7862(2) 0.24087(15) 0.16102(9) 0.0209(5) Uani 1 1 d . . . . .
N5 N 0.3364(2) 0.24227(16) 0.27345(10) 0.0233(6) Uani 1 1 d . . . . .
N6 N 0.6593(3) 0.39498(16) 0.32803(9) 0.0247(6) Uani 1 1 d . . . . .
H6 H 0.586444 0.399296 0.341732 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8155(4) 0.3550(3) 0.08990(14) 0.0456(11) Uani 1 1 d . . . . .
H31 H 0.793309 0.374766 0.117665 0.055 Uiso 1 1 calc R U . . .
C32 C 0.8163(5) 0.4066(3) 0.05403(17) 0.0627(16) Uani 1 1 d . . . . .
H32 H 0.793811 0.461685 0.057522 0.075 Uiso 1 1 calc R U . . .
C33 C 0.8489(4) 0.3800(3) 0.01363(15) 0.0502(12) Uani 1 1 d . . . . .
H33 H 0.850458 0.416417 -0.010449 0.060 Uiso 1 1 calc R U . . .
C34 C 0.8789(4) 0.3009(3) 0.00842(13) 0.0431(10) Uani 1 1 d . . . . .
H34 H 0.900905 0.281656 -0.019488 0.052 Uiso 1 1 calc R U . . .
C35 C 0.8775(4) 0.2481(3) 0.04401(12) 0.0361(9) Uani 1 1 d . . . . .
H35 H 0.897760 0.192799 0.040049 0.043 Uiso 1 1 calc R U . . .
C36 C 0.8469(3) 0.2749(2) 0.08510(11) 0.0261(7) Uani 1 1 d . . . . .
C37 C 0.8502(3) 0.2146(2) 0.12260(11) 0.0253(7) Uani 1 1 d . . . . .
H37A H 0.806738 0.164281 0.111286 0.030 Uiso 1 1 calc R U . . .
H37B H 0.944087 0.201575 0.132027 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6600(3) 0.21350(18) 0.17113(11) 0.0223(6) Uani 1 1 d . . . . .
C39 C 0.6400(3) 0.24797(18) 0.21497(11) 0.0210(6) Uani 1 1 d . . . . .
C40 C 0.7534(3) 0.29266(18) 0.22951(11) 0.0213(6) Uani 1 1 d . . . . .
C41 C 0.8501(3) 0.28466(19) 0.19527(11) 0.0220(6) Uani 1 1 d . . . . .
C42 C 0.7682(3) 0.33904(19) 0.26662(11) 0.0230(6) Uani 1 1 d . . . . .
H42 H 0.849494 0.366014 0.274947 0.028 Uiso 1 1 calc R U . . .
C43 C 0.6577(3) 0.34592(18) 0.29266(11) 0.0224(6) Uani 1 1 d . . . . .
C44 C 0.5446(3) 0.29922(19) 0.27876(11) 0.0232(7) Uani 1 1 d . . . . .
C45 C 0.5351(3) 0.25083(19) 0.24135(11) 0.0225(6) Uani 1 1 d . . . . .
C46 C 0.4002(3) 0.21189(18) 0.23811(11) 0.0230(7) Uani 1 1 d . . . . .
C47 C 0.4174(3) 0.29603(19) 0.29927(11) 0.0227(6) Uani 1 1 d . . . . .
C48 C 0.1982(3) 0.2263(2) 0.28094(12) 0.0275(7) Uani 1 1 d . . . . .
H48A H 0.153713 0.200603 0.254147 0.033 Uiso 1 1 calc R U . . .
H48B H 0.153025 0.278271 0.285230 0.033 Uiso 1 1 calc R U . . .
C49 C 0.1809(3) 0.1729(2) 0.32018(12) 0.0285(6) Uani 1 1 d D . . . .
C50 C 0.2757(6) 0.1142(3) 0.33289(19) 0.0311(11) Uani 0.705(7) 1 d D . P B 1
H50 H 0.354594 0.109644 0.318207 0.037 Uiso 0.705(7) 1 calc R U P B 1
C50A C 0.2294(14) 0.0983(7) 0.3304(5) 0.032(2) Uani 0.295(7) 1 d D . P B 2
H50A H 0.280833 0.072509 0.309858 0.038 Uiso 0.295(7) 1 calc R U P B 2
C51 C 0.2527(7) 0.0626(4) 0.3673(2) 0.0337(11) Uani 0.705(7) 1 d D . P B 1
H51 H 0.316983 0.022813 0.376498 0.040 Uiso 0.705(7) 1 calc R U P B 1
C51A C 0.2084(15) 0.0572(8) 0.3692(5) 0.033(3) Uani 0.295(7) 1 d D . P B 2
H51A H 0.245837 0.005053 0.373776 0.039 Uiso 0.295(7) 1 calc R U P B 2
C52 C 0.1392(7) 0.0681(4) 0.3882(2) 0.0364(13) Uani 0.705(7) 1 d D . P B 1
H52 H 0.126684 0.034335 0.412800 0.044 Uiso 0.705(7) 1 calc R U P B 1
C52A C 0.1369(19) 0.0886(9) 0.4006(6) 0.043(3) Uani 0.295(7) 1 d D . P B 2
H52A H 0.113391 0.056647 0.424678 0.052 Uiso 0.295(7) 1 calc R U P B 2
C53 C 0.0403(5) 0.1240(4) 0.3733(2) 0.0422(15) Uani 0.705(7) 1 d D . P B 1
H53 H -0.041085 0.126379 0.386621 0.051 Uiso 0.705(7) 1 calc R U P B 1
C53A C 0.0991(14) 0.1682(8) 0.3968(4) 0.040(3) Uani 0.295(7) 1 d D . P B 2
H53A H 0.061069 0.194423 0.420452 0.048 Uiso 0.295(7) 1 calc R U P B 2
C54 C 0.0631(5) 0.1758(4) 0.3387(2) 0.0364(13) Uani 0.705(7) 1 d D . P B 1
H54 H -0.003473 0.213186 0.328032 0.044 Uiso 0.705(7) 1 calc R U P B 1
C54A C 0.1170(14) 0.2099(8) 0.3580(4) 0.037(3) Uani 0.295(7) 1 d D . P B 2
H54A H 0.087472 0.264121 0.355408 0.044 Uiso 0.295(7) 1 calc R U P B 2
C55 C 0.7762(3) 0.4415(2) 0.34477(11) 0.0246(7) Uani 1 1 d . . . . .
H55A H 0.803752 0.477531 0.321283 0.030 Uiso 1 1 calc R U . . .
H55B H 0.850788 0.404481 0.353570 0.030 Uiso 1 1 calc R U . . .
C56 C 0.7429(3) 0.49109(19) 0.38441(11) 0.0259(7) Uani 1 1 d . . . . .
H56A H 0.820535 0.524874 0.394493 0.031 Uiso 1 1 calc R U . . .
H56B H 0.667917 0.527546 0.375267 0.031 Uiso 1 1 calc R U . . .
C57 C 0.7062(3) 0.43950(19) 0.42241(11) 0.0251(7) Uani 1 1 d . . . . .
C58 C 0.5822(3) 0.4459(2) 0.43848(12) 0.0321(8) Uani 1 1 d . . . . .
H58 H 0.519119 0.483330 0.425465 0.039 Uiso 1 1 calc R U . . .
C59 C 0.5498(4) 0.3981(2) 0.47346(13) 0.0386(9) Uani 1 1 d . . . . .
H59 H 0.464832 0.402745 0.484300 0.046 Uiso 1 1 calc R U . . .
C60 C 0.7650(4) 0.3357(2) 0.47681(13) 0.0364(8) Uani 1 1 d . . . . .
H60 H 0.827241 0.297607 0.489633 0.044 Uiso 1 1 calc R U . . .
C61 C 0.6416(4) 0.3434(3) 0.49257(14) 0.0401(9) Uani 1 1 d . . . . .
H61 H 0.619410 0.311069 0.516663 0.048 Uiso 1 1 calc R U . . .
C62 C 0.7972(3) 0.3839(2) 0.44216(12) 0.0298(7) Uani 1 1 d . . . . .
H62 H 0.882612 0.379212 0.431597 0.036 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.209(4) . ?
O2 C64 1.210(4) . ?
O3 C63 1.219(4) . ?
O4 C8 1.212(4) . ?
N1 C7 1.461(4) . ?
N1 C8 1.381(4) . ?
N1 C11 1.408(4) . ?
N2 C24 1.463(4) . ?
N2 C63 1.399(4) . ?
N2 C64 1.399(4) . ?
N3 H3 0.8800 . ?
N3 C14 1.349(4) . ?
N3 C16 1.465(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(7) . ?
C1 C6 1.375(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(9) . ?
C3 H3A 0.9500 . ?
C3 C4 1.385(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(6) . ?
C6 C7 1.513(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.490(4) . ?
C9 C10 1.412(4) . ?
C9 C15 1.368(4) . ?
C10 C11 1.489(5) . ?
C10 C12 1.377(4) . ?
C12 C13 1.394(4) . ?
C12 C64 1.504(4) . ?
C13 C14 1.408(4) . ?
C13 C63 1.467(4) . ?
C14 C15 1.423(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.504(5) . ?
C18 C19 1.400(5) . ?
C18 C23 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(6) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.509(5) . ?
C25 C26 1.457(6) . ?
C25 C26A 1.303(10) . ?
C25 C30 1.348(6) . ?
C25 C30A 1.462(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(7) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.400(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.391(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(9) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.356(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(7) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.392(11) . ?
C30 H30 0.9500 . ?
C30A H30A 0.9500 . ?
O5 C41 1.217(4) . ?
O6 C38 1.206(4) . ?
O7 C46 1.211(4) . ?
O8 C47 1.210(4) . ?
N4 C37 1.451(4) . ?
N4 C38 1.413(4) . ?
N4 C41 1.381(4) . ?
N5 C46 1.394(4) . ?
N5 C47 1.402(4) . ?
N5 C48 1.459(4) . ?
N6 H6 0.8800 . ?
N6 C43 1.347(4) . ?
N6 C55 1.464(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(6) . ?
C31 C36 1.377(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.360(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(5) . ?
C36 C37 1.515(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.479(5) . ?
C39 C40 1.403(4) . ?
C39 C45 1.385(4) . ?
C40 C41 1.494(4) . ?
C40 C42 1.362(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.428(4) . ?
C43 C44 1.414(4) . ?
C44 C45 1.388(4) . ?
C44 C47 1.478(4) . ?
C45 C46 1.504(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.507(5) . ?
C49 C50 1.397(6) . ?
C49 C50A 1.357(11) . ?
C49 C54 1.362(6) . ?
C49 C54A 1.498(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(7) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.394(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.362(7) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.350(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.409(8) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.377(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(7) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.392(14) . ?
C54 H54 0.9500 . ?
C54A H54A 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.521(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.509(5) . ?
C57 C58 1.389(5) . ?
C57 C62 1.399(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(5) . ?
C59 H59 0.9500 . ?
C59 C61 1.387(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.381(6) . ?
C60 C62 1.384(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C7 123.6(3) . . ?
C8 N1 C11 112.5(3) . . ?
C11 N1 C7 123.3(3) . . ?
C63 N2 C24 123.7(3) . . ?
C64 N2 C24 124.6(3) . . ?
C64 N2 C63 111.6(2) . . ?
C14 N3 H3 118.2 . . ?
C14 N3 C16 123.5(3) . . ?
C16 N3 H3 118.2 . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.4(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3A 120.7 . . ?
C2 C3 C4 118.6(5) . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C7 118.4(4) . . ?
C5 C6 C7 123.1(4) . . ?
N1 C7 C6 114.5(3) . . ?
N1 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O4 C8 N1 125.6(3) . . ?
O4 C8 C9 128.2(3) . . ?
N1 C8 C9 106.2(3) . . ?
C10 C9 C8 107.8(3) . . ?
C15 C9 C8 127.1(3) . . ?
C15 C9 C10 124.9(3) . . ?
C9 C10 C11 107.6(3) . . ?
C12 C10 C9 116.9(3) . . ?
C12 C10 C11 135.1(3) . . ?
O1 C11 N1 124.3(3) . . ?
O1 C11 C10 130.1(3) . . ?
N1 C11 C10 105.7(3) . . ?
C10 C12 C13 119.6(3) . . ?
C10 C12 C64 132.9(3) . . ?
C13 C12 C64 107.5(3) . . ?
C12 C13 C14 123.6(3) . . ?
C12 C13 C63 108.6(3) . . ?
C14 C13 C63 127.7(3) . . ?
N3 C14 C13 120.9(3) . . ?
N3 C14 C15 122.3(3) . . ?
C13 C14 C15 116.7(3) . . ?
C9 C15 C14 118.2(3) . . ?
C9 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
N3 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
N3 C16 C17 109.4(3) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.9(3) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C19 C18 C17 119.4(3) . . ?
C23 C18 C17 122.1(3) . . ?
C23 C18 C19 118.4(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
N2 C24 H24A 109.0 . . ?
N2 C24 H24B 109.0 . . ?
N2 C24 C25 113.0(3) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C26 C25 C24 117.9(3) . . ?
C26A C25 C24 124.4(6) . . ?
C26A C25 C30A 119.1(7) . . ?
C30 C25 C24 124.9(4) . . ?
C30 C25 C26 117.2(4) . . ?
C30A C25 C24 115.1(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26A H26A 119.3 . . ?
C25 C26A C27A 121.4(10) . . ?
C27A C26A H26A 119.3 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26A C27A H27A 119.8 . . ?
C28A C27A C26A 120.4(10) . . ?
C28A C27A H27A 119.8 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C27A C28A H28A 120.2 . . ?
C29A C28A C27A 119.5(10) . . ?
C29A C28A H28A 120.2 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(6) . . ?
C30 C29 H29 120.0 . . ?
C28A C29A H29A 119.8 . . ?
C28A C29A C30A 120.4(9) . . ?
C30A C29A H29A 119.8 . . ?
C25 C30 C29 122.8(5) . . ?
C25 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C25 C30A H30A 120.6 . . ?
C29A C30A C25 118.7(8) . . ?
C29A C30A H30A 120.6 . . ?
O3 C63 N2 124.6(3) . . ?
O3 C63 C13 128.7(3) . . ?
N2 C63 C13 106.6(3) . . ?
O2 C64 N2 124.9(3) . . ?
O2 C64 C12 129.5(3) . . ?
N2 C64 C12 105.6(3) . . ?
C38 N4 C37 123.6(3) . . ?
C41 N4 C37 123.5(3) . . ?
C41 N4 C38 112.1(3) . . ?
C46 N5 C47 111.9(2) . . ?
C46 N5 C48 124.7(3) . . ?
C47 N5 C48 123.2(3) . . ?
C43 N6 H6 118.4 . . ?
C43 N6 C55 123.2(3) . . ?
C55 N6 H6 118.4 . . ?
C32 C31 H31 120.1 . . ?
C36 C31 H31 120.1 . . ?
C36 C31 C32 119.7(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 118.5(4) . . ?
C31 C36 C37 123.2(3) . . ?
C35 C36 C37 118.2(3) . . ?
N4 C37 C36 115.1(3) . . ?
N4 C37 H37A 108.5 . . ?
N4 C37 H37B 108.5 . . ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
O6 C38 N4 123.5(3) . . ?
O6 C38 C39 130.8(3) . . ?
N4 C38 C39 105.6(3) . . ?
C40 C39 C38 108.3(3) . . ?
C45 C39 C38 134.9(3) . . ?
C45 C39 C40 116.5(3) . . ?
C39 C40 C41 107.5(3) . . ?
C42 C40 C39 125.8(3) . . ?
C42 C40 C41 126.6(3) . . ?
O5 C41 N4 125.6(3) . . ?
O5 C41 C40 128.1(3) . . ?
N4 C41 C40 106.3(3) . . ?
C40 C42 H42 121.0 . . ?
C40 C42 C43 118.0(3) . . ?
C43 C42 H42 121.0 . . ?
N6 C43 C42 122.4(3) . . ?
N6 C43 C44 121.4(3) . . ?
C44 C43 C42 116.2(3) . . ?
C43 C44 C47 127.2(3) . . ?
C45 C44 C43 123.8(3) . . ?
C45 C44 C47 108.9(3) . . ?
C39 C45 C44 119.5(3) . . ?
C39 C45 C46 133.1(3) . . ?
C44 C45 C46 107.4(3) . . ?
O7 C46 N5 125.0(3) . . ?
O7 C46 C45 129.2(3) . . ?
N5 C46 C45 105.8(3) . . ?
O8 C47 N5 125.4(3) . . ?
O8 C47 C44 128.7(3) . . ?
N5 C47 C44 105.9(3) . . ?
N5 C48 H48A 108.7 . . ?
N5 C48 H48B 108.7 . . ?
N5 C48 C49 114.2(3) . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C50 C49 C48 120.2(4) . . ?
C50A C49 C48 130.7(6) . . ?
C50A C49 C54A 111.6(8) . . ?
C54 C49 C48 118.2(4) . . ?
C54 C49 C50 120.9(4) . . ?
C54A C49 C48 117.0(5) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.8(5) . . ?
C51 C50 H50 120.6 . . ?
C49 C50A H50A 117.9 . . ?
C49 C50A C51A 124.2(11) . . ?
C51A C50A H50A 117.9 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(5) . . ?
C52 C51 H51 119.5 . . ?
C50A C51A H51A 118.7 . . ?
C52A C51A C50A 122.6(12) . . ?
C52A C51A H51A 118.7 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(5) . . ?
C53 C52 H52 120.1 . . ?
C51A C52A H52A 120.9 . . ?
C51A C52A C53A 118.2(12) . . ?
C53A C52A H52A 120.9 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.4(5) . . ?
C54 C53 H53 120.3 . . ?
C52A C53A H53A 120.3 . . ?
C52A C53A C54A 119.5(12) . . ?
C54A C53A H53A 120.3 . . ?
C49 C54 C53 119.9(5) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54A H54A 118.5 . . ?
C53A C54A C49 122.9(10) . . ?
C53A C54A H54A 118.5 . . ?
N6 C55 H55A 109.8 . . ?
N6 C55 H55B 109.8 . . ?
N6 C55 C56 109.4(3) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
C55 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 C55 112.6(3) . . ?
C57 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C58 C57 C56 121.1(3) . . ?
C58 C57 C62 118.6(3) . . ?
C62 C57 C56 120.3(3) . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 120.0 . . ?
C61 C59 C58 120.0(4) . . ?
C61 C59 H59 120.0 . . ?
C61 C60 H60 120.3 . . ?
C61 C60 C62 119.4(4) . . ?
C62 C60 H60 120.3 . . ?
C59 C61 H61 119.8 . . ?
C60 C61 C59 120.4(4) . . ?
C60 C61 H61 119.8 . . ?
C57 C62 H62 119.4 . . ?
C60 C62 C57 121.1(3) . . ?
C60 C62 H62 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C8 C9 C10 175.3(3) . . . . ?
O4 C8 C9 C15 -8.8(6) . . . . ?
N1 C8 C9 C10 -5.2(3) . . . . ?
N1 C8 C9 C15 170.7(3) . . . . ?
N2 C24 C25 C26 -116.4(4) . . . . ?
N2 C24 C25 C26A -153.1(11) . . . . ?
N2 C24 C25 C30 65.6(5) . . . . ?
N2 C24 C25 C30A 40.4(6) . . . . ?
N3 C14 C15 C9 173.9(3) . . . . ?
N3 C16 C17 C18 -63.2(4) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C1 C6 C7 N1 159.8(3) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
C2 C1 C6 C7 177.2(4) . . . . ?
C2 C3 C4 C5 -1.5(8) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C4 C5 C6 C1 0.1(7) . . . . ?
C4 C5 C6 C7 -176.4(4) . . . . ?
C5 C6 C7 N1 -23.6(5) . . . . ?
C6 C1 C2 C3 -1.6(7) . . . . ?
C7 N1 C8 O4 -4.0(5) . . . . ?
C7 N1 C8 C9 176.4(3) . . . . ?
C7 N1 C11 O1 6.6(5) . . . . ?
C7 N1 C11 C10 -174.5(3) . . . . ?
C8 N1 C7 C6 84.9(4) . . . . ?
C8 N1 C11 O1 177.7(3) . . . . ?
C8 N1 C11 C10 -3.4(3) . . . . ?
C8 C9 C10 C11 3.2(3) . . . . ?
C8 C9 C10 C12 176.9(3) . . . . ?
C8 C9 C15 C14 -173.2(3) . . . . ?
C9 C10 C11 O1 178.7(3) . . . . ?
C9 C10 C11 N1 -0.1(3) . . . . ?
C9 C10 C12 C13 -2.6(5) . . . . ?
C9 C10 C12 C64 -179.6(3) . . . . ?
C10 C9 C15 C14 2.0(5) . . . . ?
C10 C12 C13 C14 1.5(5) . . . . ?
C10 C12 C13 C63 -174.3(3) . . . . ?
C10 C12 C64 O2 -7.1(6) . . . . ?
C10 C12 C64 N2 173.8(3) . . . . ?
C11 N1 C7 C6 -105.0(4) . . . . ?
C11 N1 C8 O4 -175.1(3) . . . . ?
C11 N1 C8 C9 5.4(3) . . . . ?
C11 C10 C12 C13 168.9(3) . . . . ?
C11 C10 C12 C64 -8.2(6) . . . . ?
C12 C10 C11 O1 6.7(6) . . . . ?
C12 C10 C11 N1 -172.0(4) . . . . ?
C12 C13 C14 N3 -175.6(3) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C12 C13 C63 O3 175.8(3) . . . . ?
C12 C13 C63 N2 -2.0(4) . . . . ?
C13 C12 C64 O2 175.6(3) . . . . ?
C13 C12 C64 N2 -3.5(3) . . . . ?
C13 C14 C15 C9 -3.1(5) . . . . ?
C14 N3 C16 C17 -174.7(3) . . . . ?
C14 C13 C63 O3 0.2(6) . . . . ?
C14 C13 C63 N2 -177.6(3) . . . . ?
C15 C9 C10 C11 -172.8(3) . . . . ?
C15 C9 C10 C12 0.9(5) . . . . ?
C16 N3 C14 C13 -178.9(3) . . . . ?
C16 N3 C14 C15 4.2(5) . . . . ?
C16 C17 C18 C19 -67.3(4) . . . . ?
C16 C17 C18 C23 112.0(4) . . . . ?
C17 C18 C19 C20 180.0(4) . . . . ?
C17 C18 C23 C22 179.9(4) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C18 C23 C22 -0.9(6) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
C20 C21 C22 C23 -1.2(8) . . . . ?
C21 C22 C23 C18 1.1(7) . . . . ?
C23 C18 C19 C20 0.7(6) . . . . ?
C24 N2 C63 O3 -1.5(5) . . . . ?
C24 N2 C63 C13 176.4(3) . . . . ?
C24 N2 C64 O2 6.4(5) . . . . ?
C24 N2 C64 C12 -174.4(3) . . . . ?
C24 C25 C26 C27 -178.9(4) . . . . ?
C24 C25 C26A C27A -171.9(13) . . . . ?
C24 C25 C30 C29 -179.6(5) . . . . ?
C24 C25 C30A C29A 174.5(8) . . . . ?
C25 C26 C27 C28 -0.7(8) . . . . ?
C25 C26A C27A C28A 1(3) . . . . ?
C26 C25 C30 C29 2.4(8) . . . . ?
C26 C27 C28 C29 0.7(9) . . . . ?
C26A C25 C30A C29A 7.2(15) . . . . ?
C26A C27A C28A C29A 4(3) . . . . ?
C27 C28 C29 C30 0.9(10) . . . . ?
C27A C28A C29A C30A -2(2) . . . . ?
C28 C29 C30 C25 -2.5(10) . . . . ?
C28A C29A C30A C25 -3.1(17) . . . . ?
C30 C25 C26 C27 -0.8(7) . . . . ?
C30A C25 C26A C27A -6(2) . . . . ?
C63 N2 C24 C25 70.9(4) . . . . ?
C63 N2 C64 O2 -176.9(3) . . . . ?
C63 N2 C64 C12 2.3(3) . . . . ?
C63 C13 C14 N3 -0.6(5) . . . . ?
C63 C13 C14 C15 176.4(3) . . . . ?
C64 N2 C24 C25 -112.7(3) . . . . ?
C64 N2 C63 O3 -178.2(3) . . . . ?
C64 N2 C63 C13 -0.3(4) . . . . ?
C64 C12 C13 C14 179.2(3) . . . . ?
C64 C12 C13 C63 3.4(4) . . . . ?
O6 C38 C39 C40 -179.2(3) . . . . ?
O6 C38 C39 C45 -5.5(6) . . . . ?
N4 C38 C39 C40 -0.9(3) . . . . ?
N4 C38 C39 C45 172.8(3) . . . . ?
N5 C48 C49 C50 -30.5(5) . . . . ?
N5 C48 C49 C50A -55.0(10) . . . . ?
N5 C48 C49 C54 158.5(4) . . . . ?
N5 C48 C49 C54A 115.0(7) . . . . ?
N6 C43 C44 C45 176.6(3) . . . . ?
N6 C43 C44 C47 -0.2(5) . . . . ?
N6 C55 C56 C57 62.1(4) . . . . ?
C31 C32 C33 C34 1.1(8) . . . . ?
C31 C36 C37 N4 14.9(5) . . . . ?
C32 C31 C36 C35 -0.6(6) . . . . ?
C32 C31 C36 C37 179.2(4) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C31 1.2(5) . . . . ?
C34 C35 C36 C37 -178.7(3) . . . . ?
C35 C36 C37 N4 -165.3(3) . . . . ?
C36 C31 C32 C33 -0.5(8) . . . . ?
C37 N4 C38 O6 -7.7(5) . . . . ?
C37 N4 C38 C39 173.9(3) . . . . ?
C37 N4 C41 O5 6.6(5) . . . . ?
C37 N4 C41 C40 -175.0(3) . . . . ?
C38 N4 C37 C36 103.9(3) . . . . ?
C38 N4 C41 O5 176.8(3) . . . . ?
C38 N4 C41 C40 -4.9(3) . . . . ?
C38 C39 C40 C41 -1.9(3) . . . . ?
C38 C39 C40 C42 174.1(3) . . . . ?
C38 C39 C45 C44 -170.6(3) . . . . ?
C38 C39 C45 C46 7.6(7) . . . . ?
C39 C40 C41 O5 -177.6(3) . . . . ?
C39 C40 C41 N4 4.1(3) . . . . ?
C39 C40 C42 C43 -2.4(5) . . . . ?
C39 C45 C46 O7 4.1(6) . . . . ?
C39 C45 C46 N5 -176.4(3) . . . . ?
C40 C39 C45 C44 2.8(5) . . . . ?
C40 C39 C45 C46 -179.1(3) . . . . ?
C40 C42 C43 N6 -175.0(3) . . . . ?
C40 C42 C43 C44 3.9(5) . . . . ?
C41 N4 C37 C36 -87.1(4) . . . . ?
C41 N4 C38 O6 -177.8(3) . . . . ?
C41 N4 C38 C39 3.7(3) . . . . ?
C41 C40 C42 C43 172.8(3) . . . . ?
C42 C40 C41 O5 6.5(6) . . . . ?
C42 C40 C41 N4 -171.8(3) . . . . ?
C42 C43 C44 C45 -2.2(5) . . . . ?
C42 C43 C44 C47 -179.1(3) . . . . ?
C43 N6 C55 C56 179.2(3) . . . . ?
C43 C44 C45 C39 -1.2(5) . . . . ?
C43 C44 C45 C46 -179.8(3) . . . . ?
C43 C44 C47 O8 0.8(6) . . . . ?
C43 C44 C47 N5 179.3(3) . . . . ?
C44 C45 C46 O7 -177.6(3) . . . . ?
C44 C45 C46 N5 1.9(4) . . . . ?
C45 C39 C40 C41 -177.0(3) . . . . ?
C45 C39 C40 C42 -1.0(5) . . . . ?
C45 C44 C47 O8 -176.5(3) . . . . ?
C45 C44 C47 N5 2.0(4) . . . . ?
C46 N5 C47 O8 177.8(3) . . . . ?
C46 N5 C47 C44 -0.8(4) . . . . ?
C46 N5 C48 C49 110.0(4) . . . . ?
C47 N5 C46 O7 178.9(3) . . . . ?
C47 N5 C46 C45 -0.7(4) . . . . ?
C47 N5 C48 C49 -75.6(4) . . . . ?
C47 C44 C45 C39 176.2(3) . . . . ?
C47 C44 C45 C46 -2.4(4) . . . . ?
C48 N5 C46 O7 -6.2(5) . . . . ?
C48 N5 C46 C45 174.2(3) . . . . ?
C48 N5 C47 O8 2.8(5) . . . . ?
C48 N5 C47 C44 -175.8(3) . . . . ?
C48 C49 C50 C51 -175.8(5) . . . . ?
C48 C49 C50A C51A 177.6(10) . . . . ?
C48 C49 C54 C53 176.1(5) . . . . ?
C48 C49 C54A C53A -177.8(11) . . . . ?
C49 C50 C51 C52 0.8(10) . . . . ?
C49 C50A C51A C52A 0(2) . . . . ?
C50 C49 C54 C53 5.3(8) . . . . ?
C50 C51 C52 C53 3.4(11) . . . . ?
C50A C49 C54A C53A -6.0(16) . . . . ?
C50A C51A C52A C53A -9(3) . . . . ?
C51 C52 C53 C54 -3.3(11) . . . . ?
C51A C52A C53A C54A 10(3) . . . . ?
C52 C53 C54 C49 -1.0(10) . . . . ?
C52A C53A C54A C49 -2(2) . . . . ?
C54 C49 C50 C51 -5.2(8) . . . . ?
C54A C49 C50A C51A 7.2(17) . . . . ?
C55 N6 C43 C42 -4.1(5) . . . . ?
C55 N6 C43 C44 177.0(3) . . . . ?
C55 C56 C57 C58 -119.7(3) . . . . ?
C55 C56 C57 C62 60.3(4) . . . . ?
C56 C57 C58 C59 180.0(3) . . . . ?
C56 C57 C62 C60 -179.5(3) . . . . ?
C57 C58 C59 C61 0.0(6) . . . . ?
C58 C57 C62 C60 0.4(5) . . . . ?
C58 C59 C61 C60 -0.5(6) . . . . ?
C61 C60 C62 C57 -1.0(6) . . . . ?
C62 C57 C58 C59 0.0(5) . . . . ?
C62 C60 C61 C59 1.0(6) . . . . ?

