# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_jjj
_database_code_depnum_ccdc_archive 'CCDC 2325855'
loop_
_audit_author_name
_audit_author_address
eran 'Guizhou University'
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H18 N4 O2'
_chemical_formula_sum            'C20 H18 N4 O2'
_chemical_formula_weight         346.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.392(3)
_cell_length_b                   35.07(2)
_cell_length_c                   8.645(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.24(2)
_cell_angle_gamma                90
_cell_volume                     1632.4(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    89553
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1399
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.323
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1812
_reflns_number_total             3212
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0876P)²+2.1889P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2240
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.044) H2(0.046) H4A(0.053) H4B(0.053) H16(0.049) H9(0.046)
 H12(0.043) H10(0.047) H1A(0.058) H1B(0.058) H11(0.043) H20(0.049) H4(0.05)
 H19(0.058) H17(0.055) H1(0.057) H3A(0.054) H2A(0.06)
 Fixed X: H3(0.3477) H2(-0.2211) H4A(0.9254) H4B(0.7522) H16(0.131) H9(-
 0.2718) H12(-0.0784) H10(-0.3458) H1A(0.3275) H1B(0.1857) H11(0.3476)
 H20(0.849) H4(-0.3477) H19(0.5842) H17(0.2219) H1(-0.0676) H3A(0.2229) H2A(-
 0.3561)
 Fixed Y: H3(0.6523) H2(0.8339) H4A(0.6346) H4B(0.6534) H16(0.5858) H9(0.7871)
 H12(0.6766) H10(0.7249) H1A(0.8711) H1B(0.8904) H11(0.7529) H20(0.5609)
 H4(0.8813) H19(0.512) H17(0.5238) H1(0.9857) H3A(0.9612) H2A(0.9461)
 Fixed Z: H3(0.4256) H2(0.5524) H4A(0.6227) H4B(0.7113) H16(0.474) H9(0.4149)
 H12(0.4211) H10(0.3406) H1A(0.4773) H1B(0.3607) H11(0.6594) H20(0.7711)
 H4(0.7654) H19(0.7019) H17(0.5528) H1(0.7094) H3A(0.5509) H2A(0.815)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.3639(6) 0.64839(9) 0.5239(4) 0.0366(8) Uani 1 1 d . . . . .
H3 H 0.3477 0.6523 0.4256 0.044 Uiso 1 1 calc R U . . .
O1 O 0.4036(6) 0.67976(7) 0.7552(3) 0.0444(8) Uani 1 1 d . . . . .
C15 C 0.4347(7) 0.61084(10) 0.5753(4) 0.0329(9) Uani 1 1 d . . . . .
N2 N -0.0780(6) 0.84222(9) 0.5862(4) 0.0387(9) Uani 1 1 d . . . . .
H2 H -0.2211 0.8339 0.5524 0.046 Uiso 1 1 calc R U . . .
N4 N 0.8293(7) 0.63226(9) 0.6984(4) 0.0438(9) Uani 1 1 d . . . . .
H4A H 0.9254 0.6346 0.6227 0.053 Uiso 1 1 d R U . . .
H4B H 0.7522 0.6534 0.7113 0.053 Uiso 1 1 d R U . . .
C8 C 0.0500(7) 0.77681(10) 0.5448(4) 0.0335(9) Uani 1 1 d . . . . .
O2 O 0.3185(5) 0.82543(8) 0.6513(4) 0.0480(8) Uani 1 1 d . . . . .
C7 C 0.1100(8) 0.81666(11) 0.5987(4) 0.0348(9) Uani 1 1 d . . . . .
C14 C 0.3207(7) 0.67832(10) 0.6186(5) 0.0339(9) Uani 1 1 d . . . . .
C16 C 0.2760(8) 0.58093(11) 0.5340(5) 0.0412(10) Uani 1 1 d . . . . .
H16 H 0.1310 0.5858 0.4740 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6565(7) 0.60376(10) 0.6628(4) 0.0334(9) Uani 1 1 d . . . . .
C13 C 0.1599(7) 0.70994(10) 0.5509(4) 0.0314(9) Uani 1 1 d . . . . .
C9 C -0.1624(8) 0.76795(11) 0.4484(5) 0.0381(10) Uani 1 1 d . . . . .
H9 H -0.2718 0.7871 0.4149 0.046 Uiso 1 1 calc R U . . .
C12 C -0.0473(7) 0.70154(11) 0.4532(4) 0.0355(9) Uani 1 1 d . . . . .
H12 H -0.0784 0.6766 0.4211 0.043 Uiso 1 1 calc R U . . .
C6 C -0.0592(7) 0.88212(11) 0.6248(5) 0.0355(9) Uani 1 1 d . . . . .
C10 C -0.2061(8) 0.73065(11) 0.4045(5) 0.0388(10) Uani 1 1 d . . . . .
H10 H -0.3458 0.7249 0.3406 0.047 Uiso 1 1 calc R U . . .
N1 N 0.2683(7) 0.89292(10) 0.4482(4) 0.0480(10) Uani 1 1 d . . . . .
H1A H 0.3275 0.8711 0.4773 0.058 Uiso 1 1 d R U . . .
H1B H 0.1857 0.8904 0.3607 0.058 Uiso 1 1 d R U . . .
C11 C 0.2080(8) 0.74740(11) 0.5952(5) 0.0356(9) Uani 1 1 d . . . . .
H11 H 0.3476 0.7529 0.6594 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7051(8) 0.56614(11) 0.7103(5) 0.0412(10) Uani 1 1 d . . . . .
H20 H 0.8490 0.5609 0.7711 0.049 Uiso 1 1 calc R U . . .
C4 C -0.2337(8) 0.89732(12) 0.7214(5) 0.0417(10) Uani 1 1 d . . . . .
H4 H -0.3477 0.8813 0.7654 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5459(9) 0.53668(12) 0.6695(5) 0.0486(11) Uani 1 1 d . . . . .
H19 H 0.5842 0.5120 0.7019 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3298(8) 0.54364(12) 0.5808(5) 0.0457(11) Uani 1 1 d . . . . .
H17 H 0.2219 0.5238 0.5528 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1130(8) 0.90573(11) 0.5581(4) 0.0365(10) Uani 1 1 d . . . . .
C1 C -0.0663(9) 0.95971(12) 0.6881(5) 0.0471(11) Uani 1 1 d . . . . .
H1 H -0.0676 0.9857 0.7094 0.057 Uiso 1 1 calc R U . . .
C3 C 0.1078(8) 0.94500(12) 0.5928(5) 0.0452(11) Uani 1 1 d . . . . .
H3A H 0.2229 0.9612 0.5509 0.054 Uiso 1 1 calc R U . . .
C2 C -0.2381(9) 0.93607(13) 0.7519(5) 0.0498(12) Uani 1 1 d . . . . .
H2A H -0.3561 0.9461 0.8150 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 H3 0.8600 . ?
N3 C15 1.435(5) . ?
N3 C14 1.359(5) . ?
O1 C14 1.240(5) . ?
C15 C16 1.387(6) . ?
C15 C18 1.401(6) . ?
N2 H2 0.8600 . ?
N2 C7 1.353(5) . ?
N2 C6 1.441(5) . ?
N4 H4A 0.8611 . ?
N4 H4B 0.8612 . ?
N4 C18 1.389(5) . ?
C8 C7 1.503(5) . ?
C8 C9 1.412(5) . ?
C8 C11 1.392(5) . ?
O2 C7 1.228(5) . ?
C14 C13 1.506(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(6) . ?
C18 C20 1.402(5) . ?
C13 C12 1.393(5) . ?
C13 C11 1.389(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(5) . ?
C12 H12 0.9300 . ?
C12 C10 1.383(5) . ?
C6 C4 1.399(6) . ?
C6 C5 1.393(6) . ?
C10 H10 0.9300 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8605 . ?
N1 C5 1.377(5) . ?
C11 H11 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.376(6) . ?
C4 H4 0.9300 . ?
C4 C2 1.385(6) . ?
C19 H19 0.9300 . ?
C19 C17 1.380(6) . ?
C17 H17 0.9300 . ?
C5 C3 1.410(6) . ?
C1 H1 0.9300 . ?
C1 C3 1.384(6) . ?
C1 C2 1.381(6) . ?
C3 H3A 0.9300 . ?
C2 H2A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N3 H3 117.5 . . ?
C14 N3 H3 117.5 . . ?
C14 N3 C15 125.0(3) . . ?
C16 C15 N3 117.7(3) . . ?
C16 C15 C18 120.0(4) . . ?
C18 C15 N3 122.3(3) . . ?
C7 N2 H2 117.2 . . ?
C7 N2 C6 125.6(3) . . ?
C6 N2 H2 117.2 . . ?
H4A N4 H4B 109.3 . . ?
C18 N4 H4A 109.0 . . ?
C18 N4 H4B 109.0 . . ?
C9 C8 C7 122.7(3) . . ?
C11 C8 C7 118.4(3) . . ?
C11 C8 C9 118.9(4) . . ?
N2 C7 C8 116.4(3) . . ?
O2 C7 N2 122.0(4) . . ?
O2 C7 C8 121.6(4) . . ?
N3 C14 C13 116.7(3) . . ?
O1 C14 N3 122.7(3) . . ?
O1 C14 C13 120.6(3) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C18 C20 117.7(4) . . ?
N4 C18 C15 122.3(3) . . ?
N4 C18 C20 120.0(4) . . ?
C12 C13 C14 120.3(3) . . ?
C11 C13 C14 119.7(3) . . ?
C11 C13 C12 119.9(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C13 C12 H12 120.3 . . ?
C10 C12 C13 119.3(4) . . ?
C10 C12 H12 120.3 . . ?
C4 C6 N2 117.9(4) . . ?
C5 C6 N2 121.4(4) . . ?
C5 C6 C4 120.5(4) . . ?
C9 C10 C12 121.5(4) . . ?
C9 C10 H10 119.2 . . ?
C12 C10 H10 119.2 . . ?
H1A N1 H1B 109.3 . . ?
C5 N1 H1A 108.5 . . ?
C5 N1 H1B 109.6 . . ?
C8 C11 H11 119.5 . . ?
C13 C11 C8 120.9(4) . . ?
C13 C11 H11 119.5 . . ?
C18 C20 H20 119.1 . . ?
C19 C20 C18 121.9(4) . . ?
C19 C20 H20 119.1 . . ?
C6 C4 H4 119.7 . . ?
C2 C4 C6 120.5(4) . . ?
C2 C4 H4 119.7 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C17 120.3(4) . . ?
C17 C19 H19 119.9 . . ?
C16 C17 H17 120.6 . . ?
C19 C17 C16 118.8(4) . . ?
C19 C17 H17 120.6 . . ?
C6 C5 C3 118.1(4) . . ?
N1 C5 C6 122.5(4) . . ?
N1 C5 C3 119.0(4) . . ?
C3 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C3 120.5(4) . . ?
C5 C3 H3A 119.6 . . ?
C1 C3 C5 120.9(4) . . ?
C1 C3 H3A 119.6 . . ?
C4 C2 H2A 120.2 . . ?
C1 C2 C4 119.6(4) . . ?
C1 C2 H2A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C15 C16 C17 -179.3(4) . . . . ?
N3 C15 C18 N4 -3.6(6) . . . . ?
N3 C15 C18 C20 178.5(3) . . . . ?
N3 C14 C13 C12 39.4(5) . . . . ?
N3 C14 C13 C11 -145.3(4) . . . . ?
O1 C14 C13 C12 -139.2(4) . . . . ?
O1 C14 C13 C11 36.0(6) . . . . ?
C15 N3 C14 O1 21.1(6) . . . . ?
C15 N3 C14 C13 -157.5(3) . . . . ?
C15 C16 C17 C19 -0.2(7) . . . . ?
C15 C18 C20 C19 1.9(6) . . . . ?
N2 C6 C4 C2 -174.5(4) . . . . ?
N2 C6 C5 N1 2.4(6) . . . . ?
N2 C6 C5 C3 175.3(4) . . . . ?
N4 C18 C20 C19 -176.0(4) . . . . ?
C8 C9 C10 C12 0.3(6) . . . . ?
C7 N2 C6 C4 -129.8(4) . . . . ?
C7 N2 C6 C5 55.7(5) . . . . ?
C7 C8 C9 C10 -179.6(4) . . . . ?
C7 C8 C11 C13 179.1(4) . . . . ?
C14 N3 C15 C16 118.6(4) . . . . ?
C14 N3 C15 C18 -62.1(5) . . . . ?
C14 C13 C12 C10 173.7(4) . . . . ?
C14 C13 C11 C8 -174.5(4) . . . . ?
C16 C15 C18 N4 175.7(4) . . . . ?
C16 C15 C18 C20 -2.2(6) . . . . ?
C18 C15 C16 C17 1.4(6) . . . . ?
C18 C20 C19 C17 -0.7(7) . . . . ?
C13 C12 C10 C9 1.0(6) . . . . ?
C9 C8 C7 N2 17.1(6) . . . . ?
C9 C8 C7 O2 -163.1(4) . . . . ?
C9 C8 C11 C13 0.5(6) . . . . ?
C12 C13 C11 C8 0.8(6) . . . . ?
C6 N2 C7 C8 -177.3(3) . . . . ?
C6 N2 C7 O2 2.8(6) . . . . ?
C6 C4 C2 C1 -0.9(7) . . . . ?
C6 C5 C3 C1 -1.1(6) . . . . ?
N1 C5 C3 C1 172.1(4) . . . . ?
C11 C8 C7 N2 -161.4(4) . . . . ?
C11 C8 C7 O2 18.4(6) . . . . ?
C11 C8 C9 C10 -1.1(6) . . . . ?
C11 C13 C12 C10 -1.5(6) . . . . ?
C20 C19 C17 C16 -0.2(7) . . . . ?
C4 C6 C5 N1 -172.0(4) . . . . ?
C4 C6 C5 C3 0.9(6) . . . . ?
C5 C6 C4 C2 0.1(6) . . . . ?
C3 C1 C2 C4 0.7(7) . . . . ?
C2 C1 C3 C5 0.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ffff_a
_database_code_depnum_ccdc_archive 'CCDC 2413994'
loop_
_audit_author_name
_audit_author_address
'SHAN-XIAN HE'
;Guizhou University
China
;
_audit_update_record             
;
2025-01-01 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C38 H32 N4 O4 S), 4(C3 H7 N O)'
_chemical_formula_sum            'C88 H92 N12 O12 S2'
_chemical_formula_weight         1573.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   29.98(4)
_cell_length_b                   14.09(3)
_cell_length_c                   39.28(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16589(41)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7885
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.7403
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1669 before and 0.0808 after correction.
The Ratio of minimum to maximum transmission is 0.8095.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6656
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1607
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            128007
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8884
_reflns_number_total             13797
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         13797
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.2063
_refine_ls_R_factor_gt           0.1382
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0001P)²+118.3549P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2450
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.08) H7(0.084) H8(0.087) H3(0.094) H9(0.048) H2(0.056)
 H8A(0.063) H1(0.053) H36(0.057) H35(0.067) H34(0.069) H33(0.063) H54(0.047)
 H56(0.052) H9A(0.069) H10(0.081) H11(0.091) H12(0.068) H71(0.057) H74(0.053)
 H3A(0.064) H1A(0.072) H2A(0.071) H5(0.051) H52(0.057) H31(0.052) H59A(0.059)
 H59B(0.059) H60A(0.055) H60B(0.055) H26(0.053) H28(0.054) H14(0.058)
 H41(0.058) H39(0.068) H40(0.062) H43(0.047) H69(0.054) H01A(0.081) H01B(0.081)
 H01C(0.081) H16(0.071) H19(0.073) H85(0.066) H64(0.065) H65(0.081) H66(0.081)
 H67(0.071) H23A(0.061) H23B(0.061) H22A(0.076) H22B(0.076) H72A(0.096)
 H72B(0.096) H72C(0.096) H48(0.075) H47(0.063) H50(0.072) H49(0.078) H81(0.084)
 H87A(0.094) H87B(0.094) H87C(0.094) H76(0.08) H30A(0.108) H30B(0.108)
 H30C(0.108) H79A(0.152) H79B(0.152) H79C(0.152) H86A(0.126) H86B(0.126)
 H86C(0.126) H80A(0.115) H80B(0.115) H80C(0.115) H21A(0.166) H21B(0.166)
 H21C(0.166) H78A(0.185) H78B(0.185) H78C(0.185) H77A(0.163) H77B(0.163)
 H77C(0.163) H83A(0.337) H83B(0.337) H83C(0.337) H82A(0.337) H82B(0.337)
 H82C(0.337) H84(0.268)
 Fixed X: H4(0.7039) H7(0.3576) H8(0.3891) H3(0.545) H9(0.6736) H2(0.3172)
 H8A(0.5803) H1(0.4209) H36(0.7508) H35(0.826) H34(0.8578) H33(0.8143)
 H54(0.4903) H56(0.4846) H9A(0.5238) H10(0.5093) H11(0.5218) H12(0.5489)
 H71(0.2352) H74(0.3351) H3A(0.6087) H1A(0.5316) H2A(0.4985) H5(0.6195)
 H52(0.4395) H31(0.7456) H59A(0.4246) H59B(0.3866) H60A(0.4061) H60B(0.4148)
 H26(0.6395) H28(0.7151) H14(0.6059) H41(0.4509) H39(0.4814) H40(0.4394)
 H43(0.3364) H69(0.2465) H01A(0.5344) H01B(0.5249) H01C(0.5584) H16(0.6475)
 H19(0.6257) H85(0.263) H64(0.2889) H65(0.2396) H66(0.2173) H67(0.2443)
 H23A(0.6555) H23B(0.6334) H22A(0.5321) H22B(0.5654) H72A(0.2652) H72B(0.2283)
 H72C(0.2317) H48(0.3313) H47(0.3556) H50(0.371) H49(0.339) H81(0.7003)
 H87A(0.1591) H87B(0.149) H87C(0.1405) H76(0.6474) H30A(0.6501) H30B(0.6582)
 H30C(0.6985) H79A(0.6161) H79B(0.6314) H79C(0.6515) H86A(0.2) H86B(0.2068)
 H86C(0.247) H80A(0.7255) H80B(0.6922) H80C(0.7277) H21A(0.7045) H21B(0.6817)
 H21C(0.6666) H78A(0.6081) H78B(0.5853) H78C(0.5596) H77A(0.6042) H77B(0.5584)
 H77C(0.5972) H83A(0.4521) H83B(0.4477) H83C(0.41) H82A(0.4499) H82B(0.4796)
 H82C(0.5003) H84(0.4537)
 Fixed Y: H4(1.4159) H7(1.4902) H8(1.1663) H3(1.1872) H9(1.3643) H2(1.2904)
 H8A(1.0665) H1(1.011) H36(1.2338) H35(1.2693) H34(1.3883) H33(1.4719)
 H54(1.0795) H56(1.3644) H9A(0.8686) H10(0.7413) H11(0.7552) H12(0.8965)
 H71(1.4663) H74(1.5237) H3A(1.3404) H1A(1.326) H2A(1.2019) H5(1.1064)
 H52(0.9879) H31(1.5743) H59A(1.4456) H59B(1.3881) H60A(1.5813) H60B(1.5795)
 H26(1.7033) H28(1.7186) H14(1.0115) H41(1.0093) H39(1.0979) H40(1.2154)
 H43(1.1557) H69(1.4689) H01A(1.1644) H01B(1.2724) H01C(1.2416) H16(1.1051)
 H19(1.3846) H85(0.7039) H64(1.3385) H65(1.4543) H66(1.5741) H67(1.5782)
 H23A(1.4615) H23B(1.554) H22A(1.3998) H22B(1.4592) H72A(1.4702) H72B(1.4313)
 H72C(1.5405) H48(0.719) H47(0.8265) H50(0.8967) H49(0.7542) H81(1.0508)
 H87A(0.7947) H87B(0.8085) H87C(0.7098) H76(1.6308) H30A(1.8536) H30B(1.8549)
 H30C(1.8662) H79A(1.1946) H79B(1.284) H79C(1.264) H86A(0.6631) H86B(0.7722)
 H86C(0.7089) H80A(1.2685) H80B(1.2474) H80C(1.1712) H21A(1.2231) H21B(1.3147)
 H21C(1.2143) H78A(1.4382) H78B(1.4971) H78C(1.4769) H77A(1.718) H77B(1.6707)
 H77C(1.6702) H83A(1.3949) H83B(1.5053) H83C(1.4471) H82A(1.3417) H82B(1.4033)
 H82C(1.3585) H84(1.6024)
 Fixed Z: H4(0.3519) H7(0.3645) H8(0.46) H3(0.3005) H9(0.4361) H2(0.3187)
 H8A(0.3645) H1(0.3974) H36(0.475) H35(0.4807) H34(0.4479) H33(0.4093)
 H54(0.535) H56(0.5369) H9A(0.3845) H10(0.3487) H11(0.2906) H12(0.2684)
 H71(0.4253) H74(0.4903) H3A(0.4651) H1A(0.4642) H2A(0.4348) H5(0.4072)
 H52(0.4997) H31(0.4052) H59A(0.5105) H59B(0.4923) H60A(0.4675) H60B(0.4282)
 H26(0.2944) H28(0.3787) H14(0.2665) H41(0.3415) H39(0.2975) H40(0.2713)
 H43(0.3331) H69(0.3645) H01A(0.5762) H01B(0.5826) H01C(0.5541) H16(0.2257)
 H19(0.2138) H85(0.3909) H64(0.2389) H65(0.2203) H66(0.2571) H67(0.3124)
 H23A(0.2781) H23B(0.2634) H22A(0.2634) H22B(0.2415) H72A(0.5127) H72B(0.4882)
 H72C(0.4954) H48(0.4292) H47(0.3885) H50(0.5033) H49(0.4867) H81(0.3216)
 H87A(0.3787) H87B(0.4176) H87C(0.4003) H76(0.4414) H30A(0.3541) H30B(0.3146)
 H30C(0.3398) H79A(0.3441) H79B(0.3235) H79C(0.3596) H86A(0.4521) H86B(0.4578)
 H86C(0.4463) H80A(0.3103) H80B(0.2804) H80C(0.291) H21A(0.1947) H21B(0.1803)
 H21C(0.1675) H78A(0.4) H78B(0.371) H78C(0.405) H77A(0.4077) H77B(0.3989)
 H77C(0.3721) H83A(0.3001) H83B(0.2964) H83C(0.3146) H82A(0.3583) H82B(0.3826)
 H82C(0.3496) H84(0.338)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.43877(7) 1.43840(15) 0.45234(5) 0.0531(5) Uani 1 1 d . . . . .
S1 S 0.58283(7) 1.47554(17) 0.29862(6) 0.0612(6) Uani 1 1 d . . . . .
O4 O 0.68778(19) 1.4338(3) 0.33625(13) 0.0533(14) Uani 1 1 d . . . . .
H4 H 0.7039 1.4159 0.3519 0.080 Uiso 1 1 calc R U . . .
O7 O 0.36932(16) 1.5098(4) 0.38204(12) 0.0558(14) Uani 1 1 d . . . . .
H7 H 0.3576 1.4902 0.3645 0.084 Uiso 1 1 calc R U . . .
O8 O 0.39318(19) 1.2202(4) 0.46731(14) 0.0579(15) Uani 1 1 d . . . . .
H8 H 0.3891 1.1663 0.4600 0.087 Uiso 1 1 calc R U . . .
O3 O 0.54728(19) 1.2406(4) 0.29235(16) 0.0628(16) Uani 1 1 d . . . . .
H3 H 0.5450 1.1872 0.3005 0.094 Uiso 1 1 calc R U . . .
O2 O 0.49588(17) 1.0343(4) 0.40466(13) 0.0609(15) Uani 1 1 d . . . . .
N10 N 0.73034(19) 1.4473(4) 0.39294(14) 0.0406(14) Uani 1 1 d . . . . .
O6 O 0.37325(18) 1.3129(4) 0.25602(14) 0.0645(16) Uani 1 1 d . . . . .
O12 O 0.65099(19) 1.4996(4) 0.44612(15) 0.0655(16) Uani 1 1 d . . . . .
N9 N 0.69084(19) 1.3155(4) 0.43693(14) 0.0400(14) Uani 1 1 d . . . . .
H9 H 0.6736 1.3643 0.4361 0.048 Uiso 1 1 calc R U . . .
O1 O 0.69297(18) 1.1553(4) 0.43577(17) 0.0689(17) Uani 1 1 d . . . . .
O9 O 0.22782(18) 0.7337(5) 0.35377(14) 0.0723(18) Uani 1 1 d . . . . .
N4 N 0.4007(2) 1.0363(4) 0.46556(15) 0.0451(15) Uani 1 1 d . . . . .
N7 N 0.56475(19) 1.0578(4) 0.30015(15) 0.0454(15) Uani 1 1 d . . . . .
N2 N 0.3239(2) 1.3146(4) 0.29926(14) 0.0470(16) Uani 1 1 d . . . . .
H2 H 0.3172 1.2904 0.3187 0.056 Uiso 1 1 calc R U . . .
N3 N 0.30284(19) 1.4669(4) 0.34158(14) 0.0445(15) Uani 1 1 d . . . . .
N8 N 0.5564(2) 1.0356(5) 0.36946(15) 0.0524(17) Uani 1 1 d . . . . .
H8A H 0.5803 1.0665 0.3645 0.063 Uiso 1 1 calc R U . . .
N1 N 0.39413(19) 0.9897(4) 0.39593(14) 0.0442(15) Uani 1 1 d . . . . .
H1 H 0.4209 1.0110 0.3974 0.053 Uiso 1 1 calc R U . . .
N5 N 0.2042(2) 0.7363(5) 0.40873(15) 0.0514(17) Uani 1 1 d . . . . .
O5 O 0.32866(18) 1.0014(5) 0.36831(16) 0.086(2) Uani 1 1 d . . . . .
C37 C 0.73753(11) 1.3316(3) 0.43866(11) 0.0350(16) Uani 1 1 d G . . . .
C36 C 0.76355(15) 1.2815(3) 0.46180(11) 0.0475(19) Uani 1 1 d G . . . .
H36 H 0.7508 1.2338 0.4750 0.057 Uiso 1 1 calc R U . . .
C35 C 0.80860(14) 1.3028(3) 0.46525(11) 0.055(2) Uani 1 1 d G . . . .
H35 H 0.8260 1.2693 0.4807 0.067 Uiso 1 1 calc R U . . .
C34 C 0.82762(11) 1.3741(4) 0.44556(13) 0.057(2) Uani 1 1 d G . . . .
H34 H 0.8578 1.3883 0.4479 0.069 Uiso 1 1 calc R U . . .
C33 C 0.80159(15) 1.4241(3) 0.42242(11) 0.052(2) Uani 1 1 d G . . . .
H33 H 0.8143 1.4719 0.4093 0.063 Uiso 1 1 calc R U . . .
C32 C 0.75655(14) 1.4029(3) 0.41897(10) 0.0392(17) Uani 1 1 d G . . . .
C57 C 0.44095(14) 1.3049(2) 0.50393(11) 0.0380(17) Uani 1 1 d G . . . .
C58 C 0.42587(12) 1.2187(3) 0.49118(10) 0.0435(18) Uani 1 1 d G . . . .
C53 C 0.44437(14) 1.1342(2) 0.50280(11) 0.0364(16) Uani 1 1 d G . . . .
C54 C 0.47796(14) 1.1360(2) 0.52719(11) 0.0395(17) Uani 1 1 d G . . . .
H54 H 0.4903 1.0795 0.5350 0.047 Uiso 1 1 calc R U . . .
C55 C 0.49304(12) 1.2222(3) 0.53995(10) 0.0399(17) Uani 1 1 d G . . . .
C56 C 0.47454(14) 1.3067(2) 0.52832(11) 0.0436(18) Uani 1 1 d G . . . .
H56 H 0.4846 1.3644 0.5369 0.052 Uiso 1 1 calc R U . . .
N12 N 0.6766(3) 1.1795(5) 0.32336(19) 0.065(2) Uani 1 1 d . . . . .
O11 O 0.6517(2) 1.0513(5) 0.35358(19) 0.092(2) Uani 1 1 d . . . . .
C13 C 0.55253(16) 0.9672(3) 0.31309(12) 0.0429(18) Uani 1 1 d G . . . .
C8 C 0.54502(16) 0.9588(3) 0.34788(11) 0.0432(18) Uani 1 1 d G . . . .
C9 C 0.52884(18) 0.8742(3) 0.36123(10) 0.057(2) Uani 1 1 d G . . . .
H9A H 0.5238 0.8686 0.3845 0.069 Uiso 1 1 calc R U . . .
C10 C 0.52015(19) 0.7979(3) 0.33978(14) 0.067(3) Uani 1 1 d G . . . .
H10 H 0.5093 0.7413 0.3487 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5277(2) 0.8063(3) 0.30499(13) 0.076(3) Uani 1 1 d G . . . .
H11 H 0.5218 0.7552 0.2906 0.091 Uiso 1 1 calc R U . . .
C12 C 0.54385(18) 0.8909(4) 0.29164(9) 0.057(2) Uani 1 1 d G . . . .
H12 H 0.5489 0.8965 0.2684 0.068 Uiso 1 1 calc R U . . .
C38 C 0.6718(2) 1.2293(5) 0.43643(18) 0.0412(17) Uani 1 1 d . . . . .
C75 C 0.33938(13) 1.5061(3) 0.40795(9) 0.0403(17) Uani 1 1 d G . . . .
C70 C 0.29467(14) 1.4859(3) 0.40205(8) 0.0412(17) Uani 1 1 d G . . . .
C71 C 0.26509(11) 1.4798(3) 0.42921(11) 0.0477(19) Uani 1 1 d G . . . .
H71 H 0.2352 1.4663 0.4253 0.057 Uiso 1 1 calc R U . . .
C73 C 0.28022(13) 1.4940(3) 0.46228(9) 0.0453(18) Uani 1 1 d G . . . .
C74 C 0.32493(15) 1.5142(3) 0.46818(8) 0.0444(18) Uani 1 1 d G . . . .
H74 H 0.3351 1.5237 0.4903 0.053 Uiso 1 1 calc R U . . .
C61 C 0.35451(11) 1.5203(3) 0.44101(11) 0.0414(17) Uani 1 1 d G . . . .
C6 C 0.62174(11) 1.2248(3) 0.43623(12) 0.0394(17) Uani 1 1 d G . . . .
C3 C 0.59543(15) 1.2906(3) 0.45332(12) 0.053(2) Uani 1 1 d G . . . .
H3A H 0.6087 1.3404 0.4651 0.064 Uiso 1 1 calc R U . . .
C1 C 0.54925(15) 1.2820(3) 0.45279(13) 0.060(2) Uani 1 1 d G . . . .
H1A H 0.5316 1.3260 0.4642 0.072 Uiso 1 1 calc R U . . .
C2 C 0.52938(10) 1.2076(4) 0.43517(13) 0.059(2) Uani 1 1 d G . . . .
H2A H 0.4985 1.2019 0.4348 0.071 Uiso 1 1 calc R U . . .
C4 C 0.55569(14) 1.1418(3) 0.41807(11) 0.0402(17) Uani 1 1 d G . . . .
C5 C 0.60187(13) 1.1504(3) 0.41860(11) 0.0425(18) Uani 1 1 d G . . . .
H5 H 0.6195 1.1064 0.4072 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5332(2) 1.0652(6) 0.39727(18) 0.0473(19) Uani 1 1 d . . . . .
C52 C 0.4287(2) 1.0433(5) 0.48985(18) 0.0471(19) Uani 1 1 d . . . . .
H52 H 0.4395 0.9879 0.4997 0.057 Uiso 1 1 calc R U . . .
C62 C 0.3598(2) 1.2793(5) 0.28288(18) 0.0423(18) Uani 1 1 d . . . . .
C31 C 0.7298(2) 1.5373(5) 0.38966(17) 0.0437(18) Uani 1 1 d . . . . .
H31 H 0.7456 1.5743 0.4052 0.052 Uiso 1 1 calc R U . . .
C59 C 0.4187(3) 1.3974(5) 0.49345(18) 0.050(2) Uani 1 1 d . . . . .
H59A H 0.4246 1.4456 0.5105 0.059 Uiso 1 1 calc R U . . .
H59B H 0.3866 1.3881 0.4923 0.059 Uiso 1 1 calc R U . . .
C60 C 0.4036(2) 1.5424(5) 0.44719(19) 0.0461(19) Uani 1 1 d . . . . .
H60A H 0.4061 1.5813 0.4675 0.055 Uiso 1 1 calc R U . . .
H60B H 0.4148 1.5795 0.4282 0.055 Uiso 1 1 calc R U . . .
C29 C 0.70517(14) 1.5843(3) 0.36217(9) 0.0399(17) Uani 1 1 d G . . . .
C25 C 0.68448(15) 1.5306(2) 0.33704(11) 0.0394(17) Uani 1 1 d G . . . .
C24 C 0.65987(14) 1.5751(3) 0.31166(9) 0.0411(17) Uani 1 1 d G . . . .
C26 C 0.65595(14) 1.6735(3) 0.31141(10) 0.0440(18) Uani 1 1 d G . . . .
H26 H 0.6395 1.7033 0.2944 0.053 Uiso 1 1 calc R U . . .
C27 C 0.67664(17) 1.7272(2) 0.33655(12) 0.0483(19) Uani 1 1 d G . . . .
C28 C 0.70125(15) 1.6826(3) 0.36192(10) 0.0450(19) Uani 1 1 d G . . . .
H28 H 0.7151 1.7186 0.3787 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5918(3) 1.0657(5) 0.27462(18) 0.0482(19) Uani 1 1 d . . . . .
H14 H 0.6059 1.0115 0.2665 0.058 Uiso 1 1 calc R U . . .
C41 C 0.43404(13) 1.0564(3) 0.33103(12) 0.0484(19) Uani 1 1 d G . . . .
H41 H 0.4509 1.0093 0.3415 0.058 Uiso 1 1 calc R U . . .
C39 C 0.45234(11) 1.1095(4) 0.30467(13) 0.057(2) Uani 1 1 d G . . . .
H39 H 0.4814 1.0979 0.2975 0.068 Uiso 1 1 calc R U . . .
C40 C 0.42719(14) 1.1799(3) 0.28897(11) 0.051(2) Uani 1 1 d G . . . .
H40 H 0.4394 1.2154 0.2713 0.062 Uiso 1 1 calc R U . . .
C42 C 0.38373(14) 1.1972(3) 0.29963(11) 0.0389(17) Uani 1 1 d G . . . .
C43 C 0.36543(11) 1.1441(3) 0.32598(11) 0.0390(17) Uani 1 1 d G . . . .
H43 H 0.3364 1.1557 0.3331 0.047 Uiso 1 1 calc R U . . .
C44 C 0.39058(14) 1.0737(3) 0.34168(10) 0.0405(17) Uani 1 1 d G . . . .
N11 N 0.6060(3) 1.5765(6) 0.4096(2) 0.076(2) Uani 1 1 d . . . . .
C45 C 0.3680(3) 1.0175(6) 0.36931(19) 0.049(2) Uani 1 1 d . . . . .
C69 C 0.2772(2) 1.4729(5) 0.36764(17) 0.0450(18) Uani 1 1 d . . . . .
H69 H 0.2465 1.4689 0.3645 0.054 Uiso 1 1 calc R U . . .
C01Z C 0.5312(2) 1.2255(6) 0.5656(2) 0.054(2) Uani 1 1 d . . . . .
H01A H 0.5344 1.1644 0.5762 0.081 Uiso 1 1 calc R U . . .
H01B H 0.5249 1.2724 0.5826 0.081 Uiso 1 1 calc R U . . .
H01C H 0.5584 1.2416 0.5541 0.081 Uiso 1 1 calc R U . . .
C20 C 0.58794(17) 1.3250(3) 0.25079(13) 0.051(2) Uani 1 1 d G . . . .
C17 C 0.57872(14) 1.2400(3) 0.26729(11) 0.0466(19) Uani 1 1 d G . . . .
C15 C 0.60104(16) 1.1576(3) 0.25788(12) 0.0459(19) Uani 1 1 d G . . . .
C16 C 0.63259(16) 1.1602(3) 0.23196(13) 0.059(2) Uani 1 1 d G . . . .
H16 H 0.6475 1.1051 0.2257 0.071 Uiso 1 1 calc R U . . .
C18 C 0.64181(16) 1.2453(4) 0.21546(11) 0.069(3) Uani 1 1 d G . . . .
C19 C 0.61948(18) 1.3277(3) 0.22487(13) 0.061(2) Uani 1 1 d G . . . .
H19 H 0.6257 1.3846 0.2138 0.073 Uiso 1 1 calc R U . . .
C85 C 0.2346(3) 0.7229(6) 0.3842(2) 0.055(2) Uani 1 1 d . . . . .
H85 H 0.2630 0.7039 0.3909 0.066 Uiso 1 1 calc R U . . .
C64 C 0.28000(17) 1.3865(3) 0.25360(10) 0.054(2) Uani 1 1 d G . . . .
H64 H 0.2889 1.3385 0.2389 0.065 Uiso 1 1 calc R U . . .
C65 C 0.25042(18) 1.4559(4) 0.24248(9) 0.068(3) Uani 1 1 d G . . . .
H65 H 0.2396 1.4543 0.2203 0.081 Uiso 1 1 calc R U . . .
C66 C 0.23707(17) 1.5277(4) 0.26450(13) 0.067(3) Uani 1 1 d G . . . .
H66 H 0.2173 1.5741 0.2571 0.081 Uiso 1 1 calc R U . . .
C67 C 0.25328(17) 1.5301(3) 0.29765(12) 0.059(2) Uani 1 1 d G . . . .
H67 H 0.2443 1.5782 0.3124 0.071 Uiso 1 1 calc R U . . .
C68 C 0.28285(16) 1.4608(3) 0.30877(8) 0.0447(18) Uani 1 1 d G . . . .
C63 C 0.29621(15) 1.3890(3) 0.28674(11) 0.0414(18) Uani 1 1 d G . . . .
C23 C 0.6370(2) 1.5158(6) 0.28375(18) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.6555 1.4615 0.2781 0.061 Uiso 1 1 calc R U . . .
H23B H 0.6334 1.5540 0.2634 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5633(3) 1.4152(6) 0.2604(2) 0.063(2) Uani 1 1 d . . . . .
H22A H 0.5321 1.3998 0.2634 0.076 Uiso 1 1 calc R U . . .
H22B H 0.5654 1.4592 0.2415 0.076 Uiso 1 1 calc R U . . .
C72 C 0.2484(3) 1.4830(6) 0.49247(19) 0.064(2) Uani 1 1 d . . . . .
H72A H 0.2652 1.4702 0.5127 0.096 Uiso 1 1 calc R U . . .
H72B H 0.2283 1.4313 0.4882 0.096 Uiso 1 1 calc R U . . .
H72C H 0.2317 1.5405 0.4954 0.096 Uiso 1 1 calc R U . . .
C48 C 0.34415(16) 0.7762(3) 0.43592(14) 0.063(2) Uani 1 1 d G . . . .
H48 H 0.3313 0.7190 0.4292 0.075 Uiso 1 1 calc R U . . .
C47 C 0.35872(17) 0.8406(3) 0.41152(10) 0.053(2) Uani 1 1 d G . . . .
H47 H 0.3556 0.8265 0.3885 0.063 Uiso 1 1 calc R U . . .
C46 C 0.37789(16) 0.9260(3) 0.42150(10) 0.0420(17) Uani 1 1 d G . . . .
C51 C 0.38249(16) 0.9470(3) 0.45590(12) 0.0437(18) Uani 1 1 d G . . . .
C50 C 0.36792(18) 0.8826(4) 0.48031(9) 0.060(2) Uani 1 1 d G . . . .
H50 H 0.3710 0.8967 0.5033 0.072 Uiso 1 1 calc R U . . .
C49 C 0.34875(17) 0.7972(3) 0.47032(13) 0.065(2) Uani 1 1 d G . . . .
H49 H 0.3390 0.7542 0.4867 0.078 Uiso 1 1 calc R U . . .
C81 C 0.6787(3) 1.0889(7) 0.3317(2) 0.070(3) Uani 1 1 d . . . . .
H81 H 0.7003 1.0508 0.3216 0.084 Uiso 1 1 calc R U . . .
C87 C 0.1595(3) 0.7647(6) 0.4007(2) 0.063(2) Uani 1 1 d . . . . .
H87A H 0.1591 0.7947 0.3787 0.094 Uiso 1 1 calc R U . . .
H87B H 0.1490 0.8085 0.4176 0.094 Uiso 1 1 calc R U . . .
H87C H 0.1405 0.7098 0.4003 0.094 Uiso 1 1 calc R U . . .
C76 C 0.6362(3) 1.5735(7) 0.4334(2) 0.067(2) Uani 1 1 d . . . . .
H76 H 0.6474 1.6308 0.4414 0.080 Uiso 1 1 calc R U . . .
C30 C 0.6703(3) 1.8357(6) 0.3362(2) 0.072(3) Uani 1 1 d . . . . .
H30A H 0.6501 1.8536 0.3541 0.108 Uiso 1 1 calc R U . . .
H30B H 0.6582 1.8549 0.3146 0.108 Uiso 1 1 calc R U . . .
H30C H 0.6985 1.8662 0.3398 0.108 Uiso 1 1 calc R U . . .
C79 C 0.6408(4) 1.2353(7) 0.3390(3) 0.101(4) Uani 1 1 d . . . . .
H79A H 0.6161 1.1946 0.3441 0.152 Uiso 1 1 calc R U . . .
H79B H 0.6314 1.2840 0.3235 0.152 Uiso 1 1 calc R U . . .
H79C H 0.6515 1.2640 0.3596 0.152 Uiso 1 1 calc R U . . .
C86 C 0.2155(3) 0.7186(8) 0.4443(2) 0.084(3) Uani 1 1 d . . . . .
H86A H 0.2000 0.6631 0.4521 0.126 Uiso 1 1 calc R U . . .
H86B H 0.2068 0.7722 0.4578 0.126 Uiso 1 1 calc R U . . .
H86C H 0.2470 0.7089 0.4463 0.126 Uiso 1 1 calc R U . . .
C80 C 0.7082(3) 1.2201(7) 0.2992(2) 0.077(3) Uani 1 1 d . . . . .
H80A H 0.7255 1.2685 0.3103 0.115 Uiso 1 1 calc R U . . .
H80B H 0.6922 1.2474 0.2804 0.115 Uiso 1 1 calc R U . . .
H80C H 0.7277 1.1712 0.2910 0.115 Uiso 1 1 calc R U . . .
C21 C 0.6770(4) 1.2498(9) 0.1868(3) 0.110(4) Uani 1 1 d . . . . .
H21A H 0.7045 1.2231 0.1947 0.166 Uiso 1 1 calc R U . . .
H21B H 0.6817 1.3147 0.1803 0.166 Uiso 1 1 calc R U . . .
H21C H 0.6666 1.2143 0.1675 0.166 Uiso 1 1 calc R U . . .
C78 C 0.5883(4) 1.4899(10) 0.3952(3) 0.123(5) Uani 1 1 d . . . . .
H78A H 0.6081 1.4382 0.4000 0.185 Uiso 1 1 calc R U . . .
H78B H 0.5853 1.4971 0.3710 0.185 Uiso 1 1 calc R U . . .
H78C H 0.5596 1.4769 0.4050 0.185 Uiso 1 1 calc R U . . .
C77 C 0.5901(4) 1.6665(8) 0.3959(3) 0.109(4) Uani 1 1 d . U . . .
H77A H 0.6042 1.7180 0.4077 0.163 Uiso 1 1 calc R U . . .
H77B H 0.5584 1.6707 0.3989 0.163 Uiso 1 1 calc R U . . .
H77C H 0.5972 1.6702 0.3721 0.163 Uiso 1 1 calc R U . . .
N6 N 0.4632(3) 1.4639(9) 0.3418(3) 0.106(3) Uani 1 1 d D U . . .
C83 C 0.4416(6) 1.4519(15) 0.3108(5) 0.225(9) Uani 1 1 d . U . . .
H83A H 0.4521 1.3949 0.3001 0.337 Uiso 1 1 calc R U . . .
H83B H 0.4477 1.5053 0.2964 0.337 Uiso 1 1 calc R U . . .
H83C H 0.4100 1.4471 0.3146 0.337 Uiso 1 1 calc R U . . .
C82 C 0.4740(7) 1.3865(12) 0.3593(5) 0.224(10) Uani 1 1 d D U . . .
H82A H 0.4499 1.3417 0.3583 0.337 Uiso 1 1 calc R U . . .
H82B H 0.4796 1.4033 0.3826 0.337 Uiso 1 1 calc R U . . .
H82C H 0.5003 1.3585 0.3496 0.337 Uiso 1 1 calc R U . . .
C84 C 0.4648(7) 1.5534(15) 0.3514(5) 0.223(11) Uani 1 1 d D U . . .
H84 H 0.4537 1.6024 0.3380 0.268 Uiso 1 1 calc R U . . .
O10 O 0.4816(3) 1.5675(9) 0.3785(3) 0.161(4) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C59 1.817(7) . ?
S2 C60 1.816(7) . ?
S1 C23 1.817(8) . ?
S1 C22 1.822(8) . ?
O4 H4 0.8200 . ?
O4 C25 1.366(6) . ?
O7 H7 0.8200 . ?
O7 C75 1.358(6) . ?
O8 H8 0.8200 . ?
O8 C58 1.356(6) . ?
O3 H3 0.8200 . ?
O3 C17 1.363(6) . ?
O2 C7 1.235(8) . ?
N10 C32 1.433(6) . ?
N10 C31 1.275(9) . ?
O6 C62 1.225(8) . ?
O12 C76 1.237(10) . ?
N9 H9 0.8600 . ?
N9 C37 1.419(6) . ?
N9 C38 1.343(9) . ?
O1 C38 1.220(8) . ?
O9 C85 1.223(9) . ?
N4 C52 1.274(9) . ?
N4 C51 1.423(7) . ?
N7 C13 1.423(7) . ?
N7 C14 1.294(9) . ?
N2 H2 0.8600 . ?
N2 C62 1.350(9) . ?
N2 C63 1.423(7) . ?
N3 C69 1.283(8) . ?
N3 C68 1.424(6) . ?
N8 H8A 0.8600 . ?
N8 C8 1.416(7) . ?
N8 C7 1.361(9) . ?
N1 H1 0.8600 . ?
N1 C45 1.363(9) . ?
N1 C46 1.433(7) . ?
N5 C85 1.339(9) . ?
N5 C87 1.435(10) . ?
N5 C86 1.457(9) . ?
O5 C45 1.203(9) . ?
C37 C36 1.3900 . ?
C37 C32 1.3900 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C57 C58 1.3900 . ?
C57 C56 1.3900 . ?
C57 C59 1.522(8) . ?
C58 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C52 1.456(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 C01Z 1.526(8) . ?
C56 H56 0.9300 . ?
N12 C81 1.320(11) . ?
N12 C79 1.465(11) . ?
N12 C80 1.458(10) . ?
O11 C81 1.293(10) . ?
C13 C8 1.3900 . ?
C13 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 H9A 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C38 C6 1.503(8) . ?
C75 C70 1.3900 . ?
C75 C61 1.3900 . ?
C70 C71 1.3900 . ?
C70 C69 1.461(7) . ?
C71 H71 0.9300 . ?
C71 C73 1.3900 . ?
C73 C74 1.3900 . ?
C73 C72 1.530(8) . ?
C74 H74 0.9300 . ?
C74 C61 1.3900 . ?
C61 C60 1.525(8) . ?
C6 C3 1.3900 . ?
C6 C5 1.3900 . ?
C3 H3A 0.9300 . ?
C3 C1 1.3900 . ?
C1 H1A 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2A 0.9300 . ?
C2 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.512(8) . ?
C5 H5 0.9300 . ?
C52 H52 0.9300 . ?
C62 C42 1.512(8) . ?
C31 H31 0.9300 . ?
C31 C29 1.467(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C29 C25 1.3900 . ?
C29 C28 1.3900 . ?
C25 C24 1.3900 . ?
C24 C26 1.3900 . ?
C24 C23 1.539(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 C30 1.541(9) . ?
C28 H28 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.477(8) . ?
C41 H41 0.9300 . ?
C41 C39 1.3900 . ?
C41 C44 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 C45 1.504(8) . ?
N11 C76 1.299(11) . ?
N11 C78 1.448(13) . ?
N11 C77 1.458(13) . ?
C69 H69 0.9300 . ?
C01Z H01A 0.9600 . ?
C01Z H01B 0.9600 . ?
C01Z H01C 0.9600 . ?
C20 C17 1.3900 . ?
C20 C19 1.3900 . ?
C20 C22 1.517(9) . ?
C17 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 C21 1.544(9) . ?
C19 H19 0.9300 . ?
C85 H85 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C64 C63 1.3900 . ?
C65 H65 0.9300 . ?
C65 C66 1.3900 . ?
C66 H66 0.9300 . ?
C66 C67 1.3900 . ?
C67 H67 0.9300 . ?
C67 C68 1.3900 . ?
C68 C63 1.3900 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C47 1.3900 . ?
C48 C49 1.3900 . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 C51 1.3900 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C49 H49 0.9300 . ?
C81 H81 0.9300 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C76 H76 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
N6 C83 1.387(17) . ?
N6 C82 1.330(18) . ?
N6 C84 1.318(16) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C84 H84 0.9300 . ?
C84 O10 1.195(15) . ?

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
C60 S2 C59 99.4(3) . . ?
C23 S1 C22 99.7(4) . . ?
C25 O4 H4 109.5 . . ?
C75 O7 H7 109.5 . . ?
C58 O8 H8 109.5 . . ?
C17 O3 H3 109.5 . . ?
C31 N10 C32 120.9(6) . . ?
C37 N9 H9 117.8 . . ?
C38 N9 H9 117.8 . . ?
C38 N9 C37 124.3(5) . . ?
C52 N4 C51 121.3(6) . . ?
C14 N7 C13 121.0(6) . . ?
C62 N2 H2 117.6 . . ?
C62 N2 C63 124.9(6) . . ?
C63 N2 H2 117.6 . . ?
C69 N3 C68 118.2(6) . . ?
C8 N8 H8A 116.9 . . ?
C7 N8 H8A 116.9 . . ?
C7 N8 C8 126.2(6) . . ?
C45 N1 H1 119.2 . . ?
C45 N1 C46 121.5(6) . . ?
C46 N1 H1 119.2 . . ?
C85 N5 C87 121.1(7) . . ?
C85 N5 C86 120.5(7) . . ?
C87 N5 C86 118.4(7) . . ?
C36 C37 N9 120.3(4) . . ?
C36 C37 C32 120.0 . . ?
C32 C37 N9 119.5(4) . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C37 C32 N10 119.2(4) . . ?
C33 C32 N10 120.6(4) . . ?
C33 C32 C37 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 C59 120.6(4) . . ?
C56 C57 C59 119.3(4) . . ?
O8 C58 C57 118.0(4) . . ?
O8 C58 C53 122.0(4) . . ?
C53 C58 C57 120.0 . . ?
C58 C53 C52 120.6(4) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C52 119.4(4) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C01Z 120.5(4) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 C01Z 119.4(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C81 N12 C79 116.7(9) . . ?
C81 N12 C80 120.8(9) . . ?
C80 N12 C79 122.6(8) . . ?
C8 C13 N7 118.0(4) . . ?
C8 C13 C12 120.0 . . ?
C12 C13 N7 121.7(4) . . ?
C13 C8 N8 119.0(4) . . ?
C13 C8 C9 120.0 . . ?
C9 C8 N8 120.9(4) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
N9 C38 C6 117.5(6) . . ?
O1 C38 N9 123.5(7) . . ?
O1 C38 C6 118.9(6) . . ?
O7 C75 C70 121.4(4) . . ?
O7 C75 C61 118.6(4) . . ?
C70 C75 C61 120.0 . . ?
C75 C70 C71 120.0 . . ?
C75 C70 C69 121.8(4) . . ?
C71 C70 C69 118.2(4) . . ?
C70 C71 H71 120.0 . . ?
C73 C71 C70 120.0 . . ?
C73 C71 H71 120.0 . . ?
C71 C73 C74 120.0 . . ?
C71 C73 C72 120.4(4) . . ?
C74 C73 C72 119.6(4) . . ?
C73 C74 H74 120.0 . . ?
C61 C74 C73 120.0 . . ?
C61 C74 H74 120.0 . . ?
C75 C61 C60 119.6(4) . . ?
C74 C61 C75 120.0 . . ?
C74 C61 C60 120.4(4) . . ?
C3 C6 C38 122.5(4) . . ?
C3 C6 C5 120.0 . . ?
C5 C6 C38 117.5(4) . . ?
C6 C3 H3A 120.0 . . ?
C1 C3 C6 120.0 . . ?
C1 C3 H3A 120.0 . . ?
C3 C1 H1A 120.0 . . ?
C2 C1 C3 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C4 120.0 . . ?
C4 C2 H2A 120.0 . . ?
C2 C4 C7 118.9(4) . . ?
C5 C4 C2 120.0 . . ?
C5 C4 C7 120.9(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
O2 C7 N8 123.0(7) . . ?
O2 C7 C4 121.9(7) . . ?
N8 C7 C4 115.1(6) . . ?
N4 C52 C53 122.8(7) . . ?
N4 C52 H52 118.6 . . ?
C53 C52 H52 118.6 . . ?
O6 C62 N2 122.1(7) . . ?
O6 C62 C42 120.9(6) . . ?
N2 C62 C42 117.0(6) . . ?
N10 C31 H31 119.0 . . ?
N10 C31 C29 122.0(6) . . ?
C29 C31 H31 119.0 . . ?
S2 C59 H59A 109.3 . . ?
S2 C59 H59B 109.3 . . ?
C57 C59 S2 111.5(5) . . ?
C57 C59 H59A 109.3 . . ?
C57 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
S2 C60 H60A 108.7 . . ?
S2 C60 H60B 108.7 . . ?
C61 C60 S2 114.4(4) . . ?
C61 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C25 C29 C31 120.1(4) . . ?
C25 C29 C28 120.0 . . ?
C28 C29 C31 119.8(4) . . ?
O4 C25 C29 121.8(4) . . ?
O4 C25 C24 118.2(4) . . ?
C29 C25 C24 120.0 . . ?
C25 C24 C23 120.1(4) . . ?
C26 C24 C25 120.0 . . ?
C26 C24 C23 119.9(4) . . ?
C24 C26 H26 120.0 . . ?
C27 C26 C24 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C30 118.6(5) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C30 121.3(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
N7 C14 H14 118.7 . . ?
N7 C14 C15 122.6(7) . . ?
C15 C14 H14 118.7 . . ?
C39 C41 H41 120.0 . . ?
C39 C41 C44 120.0 . . ?
C44 C41 H41 120.0 . . ?
C41 C39 H39 120.0 . . ?
C41 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C40 C39 120.0 . . ?
C42 C40 H40 120.0 . . ?
C40 C42 C62 116.6(4) . . ?
C43 C42 C62 123.2(4) . . ?
C43 C42 C40 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C41 C44 C45 123.1(4) . . ?
C43 C44 C41 120.0 . . ?
C43 C44 C45 116.9(4) . . ?
C76 N11 C78 120.6(9) . . ?
C76 N11 C77 121.5(10) . . ?
C78 N11 C77 117.9(9) . . ?
N1 C45 C44 116.5(6) . . ?
O5 C45 N1 122.3(7) . . ?
O5 C45 C44 121.1(6) . . ?
N3 C69 C70 122.0(6) . . ?
N3 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C55 C01Z H01A 109.5 . . ?
C55 C01Z H01B 109.5 . . ?
C55 C01Z H01C 109.5 . . ?
H01A C01Z H01B 109.5 . . ?
H01A C01Z H01C 109.5 . . ?
H01B C01Z H01C 109.5 . . ?
C17 C20 C19 120.0 . . ?
C17 C20 C22 120.6(5) . . ?
C19 C20 C22 119.4(5) . . ?
O3 C17 C20 117.9(4) . . ?
O3 C17 C15 122.1(4) . . ?
C20 C17 C15 120.0 . . ?
C17 C15 C14 121.5(5) . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C18 120.0 . . ?
C18 C16 H16 120.0 . . ?
C16 C18 C21 120.8(6) . . ?
C19 C18 C16 120.0 . . ?
C19 C18 C21 119.2(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
O9 C85 N5 124.9(8) . . ?
O9 C85 H85 117.5 . . ?
N5 C85 H85 117.5 . . ?
C65 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 N3 120.7(4) . . ?
C67 C68 C63 120.0 . . ?
C63 C68 N3 119.1(4) . . ?
C64 C63 N2 120.6(4) . . ?
C68 C63 N2 119.2(4) . . ?
C68 C63 C64 120.0 . . ?
S1 C23 H23A 109.7 . . ?
S1 C23 H23B 109.7 . . ?
C24 C23 S1 109.8(5) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
S1 C22 H22A 108.3 . . ?
S1 C22 H22B 108.3 . . ?
C20 C22 S1 116.1(5) . . ?
C20 C22 H22A 108.3 . . ?
C20 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 N1 119.0(4) . . ?
C47 C46 C51 120.0 . . ?
C51 C46 N1 120.9(4) . . ?
C46 C51 N4 119.1(4) . . ?
C50 C51 N4 120.9(4) . . ?
C50 C51 C46 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
N12 C81 H81 118.9 . . ?
O11 C81 N12 122.1(10) . . ?
O11 C81 H81 118.9 . . ?
N5 C87 H87A 109.5 . . ?
N5 C87 H87B 109.5 . . ?
N5 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O12 C76 N11 124.7(10) . . ?
O12 C76 H76 117.7 . . ?
N11 C76 H76 117.7 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N12 C79 H79A 109.5 . . ?
N12 C79 H79B 109.5 . . ?
N12 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N5 C86 H86A 109.5 . . ?
N5 C86 H86B 109.5 . . ?
N5 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N12 C80 H80A 109.5 . . ?
N12 C80 H80B 109.5 . . ?
N12 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N11 C78 H78A 109.5 . . ?
N11 C78 H78B 109.5 . . ?
N11 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N11 C77 H77A 109.5 . . ?
N11 C77 H77B 109.5 . . ?
N11 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C82 N6 C83 117.8(16) . . ?
C84 N6 C83 112.7(16) . . ?
C84 N6 C82 128.9(16) . . ?
N6 C83 H83A 109.5 . . ?
N6 C83 H83B 109.5 . . ?
N6 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N6 C82 H82A 109.5 . . ?
N6 C82 H82B 109.5 . . ?
N6 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N6 C84 H84 122.3 . . ?
O10 C84 N6 115(2) . . ?
O10 C84 H84 122.3 . . ?

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 C25 C24 C26 -179.6(5) . . . . ?
O4 C25 C24 C23 0.3(6) . . . . ?
O7 C75 C70 C71 178.0(5) . . . . ?
O7 C75 C70 C69 -3.6(6) . . . . ?
O7 C75 C61 C74 -178.1(5) . . . . ?
O7 C75 C61 C60 1.9(6) . . . . ?
O8 C58 C53 C54 179.7(5) . . . . ?
O8 C58 C53 C52 -0.7(6) . . . . ?
O3 C17 C15 C14 0.1(6) . . . . ?
O3 C17 C15 C16 179.5(6) . . . . ?
N10 C31 C29 C25 -5.4(9) . . . . ?
N10 C31 C29 C28 172.5(6) . . . . ?
O6 C62 C42 C40 17.6(8) . . . . ?
O6 C62 C42 C43 -166.6(5) . . . . ?
N9 C37 C36 C35 -174.9(5) . . . . ?
N9 C37 C32 N10 -11.1(5) . . . . ?
N9 C37 C32 C33 175.0(5) . . . . ?
N9 C38 C6 C3 -34.4(8) . . . . ?
N9 C38 C6 C5 146.8(5) . . . . ?
O1 C38 C6 C3 146.4(6) . . . . ?
O1 C38 C6 C5 -32.4(8) . . . . ?
N4 C51 C50 C49 177.7(5) . . . . ?
N7 C13 C8 N8 -9.7(6) . . . . ?
N7 C13 C8 C9 173.7(5) . . . . ?
N7 C13 C12 C11 -173.5(5) . . . . ?
N7 C14 C15 C17 -4.5(9) . . . . ?
N7 C14 C15 C16 176.1(6) . . . . ?
N2 C62 C42 C40 -160.9(5) . . . . ?
N2 C62 C42 C43 14.9(8) . . . . ?
N3 C68 C63 N2 10.2(6) . . . . ?
N3 C68 C63 C64 -174.4(5) . . . . ?
N8 C8 C9 C10 -176.5(5) . . . . ?
N1 C46 C51 N4 4.6(6) . . . . ?
N1 C46 C51 C50 -177.7(5) . . . . ?
C37 N9 C38 O1 -3.7(11) . . . . ?
C37 N9 C38 C6 177.2(5) . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C36 C37 C32 N10 173.9(5) . . . . ?
C36 C37 C32 C33 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 N10 -173.8(5) . . . . ?
C34 C33 C32 C37 0.0 . . . . ?
C32 N10 C31 C29 176.8(5) . . . . ?
C32 C37 C36 C35 0.0 . . . . ?
C57 C58 C53 C54 0.0 . . . . ?
C57 C58 C53 C52 179.5(5) . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C58 C57 C59 S2 -81.3(5) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C58 C53 C52 N4 6.4(9) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C53 C54 C55 C01Z -177.4(5) . . . . ?
C54 C53 C52 N4 -174.1(5) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C56 C57 C58 O8 -179.7(5) . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C56 C57 C59 S2 103.3(5) . . . . ?
C13 N7 C14 C15 172.5(5) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C8 N8 C7 O2 -8.8(12) . . . . ?
C8 N8 C7 C4 173.2(6) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C12 C13 C8 N8 176.5(5) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C38 N9 C37 C36 -46.0(8) . . . . ?
C38 N9 C37 C32 139.0(6) . . . . ?
C38 C6 C3 C1 -178.8(5) . . . . ?
C38 C6 C5 C4 178.8(5) . . . . ?
C75 C70 C71 C73 0.0 . . . . ?
C75 C70 C69 N3 9.5(9) . . . . ?
C75 C61 C60 S2 -88.1(5) . . . . ?
C70 C75 C61 C74 0.0 . . . . ?
C70 C75 C61 C60 180.0(5) . . . . ?
C70 C71 C73 C74 0.0 . . . . ?
C70 C71 C73 C72 -177.2(6) . . . . ?
C71 C70 C69 N3 -172.1(6) . . . . ?
C71 C73 C74 C61 0.0 . . . . ?
C73 C74 C61 C75 0.0 . . . . ?
C73 C74 C61 C60 -180.0(5) . . . . ?
C74 C61 C60 S2 91.9(5) . . . . ?
C61 C75 C70 C71 0.0 . . . . ?
C61 C75 C70 C69 178.4(5) . . . . ?
C6 C3 C1 C2 0.0 . . . . ?
C3 C6 C5 C4 0.0 . . . . ?
C3 C1 C2 C4 0.0 . . . . ?
C1 C2 C4 C5 0.0 . . . . ?
C1 C2 C4 C7 -176.2(5) . . . . ?
C2 C4 C5 C6 0.0 . . . . ?
C2 C4 C7 O2 -29.3(9) . . . . ?
C2 C4 C7 N8 148.7(5) . . . . ?
C5 C6 C3 C1 0.0 . . . . ?
C5 C4 C7 O2 154.6(6) . . . . ?
C5 C4 C7 N8 -27.5(8) . . . . ?
C7 N8 C8 C13 142.5(6) . . . . ?
C7 N8 C8 C9 -41.0(9) . . . . ?
C7 C4 C5 C6 176.1(5) . . . . ?
C52 N4 C51 C46 -138.2(6) . . . . ?
C52 N4 C51 C50 44.1(8) . . . . ?
C52 C53 C54 C55 -179.6(5) . . . . ?
C62 N2 C63 C64 48.5(8) . . . . ?
C62 N2 C63 C68 -136.1(6) . . . . ?
C62 C42 C43 C44 -175.7(5) . . . . ?
C31 N10 C32 C37 134.0(6) . . . . ?
C31 N10 C32 C33 -52.2(8) . . . . ?
C31 C29 C25 O4 -2.6(6) . . . . ?
C31 C29 C25 C24 177.8(5) . . . . ?
C31 C29 C28 C27 -177.8(5) . . . . ?
C59 S2 C60 C61 -69.7(6) . . . . ?
C59 C57 C58 O8 4.9(6) . . . . ?
C59 C57 C58 C53 -175.4(5) . . . . ?
C59 C57 C56 C55 175.4(5) . . . . ?
C60 S2 C59 C57 176.8(5) . . . . ?
C29 C25 C24 C26 0.0 . . . . ?
C29 C25 C24 C23 179.9(5) . . . . ?
C25 C29 C28 C27 0.0 . . . . ?
C25 C24 C26 C27 0.0 . . . . ?
C25 C24 C23 S1 85.3(5) . . . . ?
C24 C26 C27 C28 0.0 . . . . ?
C24 C26 C27 C30 -177.9(6) . . . . ?
C26 C24 C23 S1 -94.9(5) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C28 C29 C25 O4 179.5(5) . . . . ?
C28 C29 C25 C24 0.0 . . . . ?
C14 N7 C13 C8 146.2(6) . . . . ?
C14 N7 C13 C12 -40.2(8) . . . . ?
C14 C15 C16 C18 179.4(5) . . . . ?
C41 C39 C40 C42 0.0 . . . . ?
C41 C44 C45 N1 36.6(8) . . . . ?
C41 C44 C45 O5 -146.0(7) . . . . ?
C39 C41 C44 C43 0.0 . . . . ?
C39 C41 C44 C45 178.2(5) . . . . ?
C39 C40 C42 C62 175.9(5) . . . . ?
C39 C40 C42 C43 0.0 . . . . ?
C40 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C41 0.0 . . . . ?
C42 C43 C44 C45 -178.3(5) . . . . ?
C43 C44 C45 N1 -145.1(5) . . . . ?
C43 C44 C45 O5 32.2(10) . . . . ?
C44 C41 C39 C40 0.0 . . . . ?
C45 N1 C46 C47 52.0(7) . . . . ?
C45 N1 C46 C51 -130.3(6) . . . . ?
C69 N3 C68 C67 56.4(8) . . . . ?
C69 N3 C68 C63 -129.2(6) . . . . ?
C69 C70 C71 C73 -178.5(5) . . . . ?
C01Z C55 C56 C57 177.4(5) . . . . ?
C20 C17 C15 C14 -179.4(5) . . . . ?
C20 C17 C15 C16 0.0 . . . . ?
C17 C20 C19 C18 0.0 . . . . ?
C17 C20 C22 S1 79.4(6) . . . . ?
C17 C15 C16 C18 0.0 . . . . ?
C15 C16 C18 C19 0.0 . . . . ?
C15 C16 C18 C21 179.6(7) . . . . ?
C16 C18 C19 C20 0.0 . . . . ?
C19 C20 C17 O3 -179.5(5) . . . . ?
C19 C20 C17 C15 0.0 . . . . ?
C19 C20 C22 S1 -101.6(6) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C64 C63 N2 175.3(5) . . . . ?
C65 C64 C63 C68 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 N3 174.3(5) . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C67 C68 C63 N2 -175.4(5) . . . . ?
C67 C68 C63 C64 0.0 . . . . ?
C68 N3 C69 C70 -175.8(6) . . . . ?
C63 N2 C62 O6 4.2(11) . . . . ?
C63 N2 C62 C42 -177.3(5) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C23 S1 C22 C20 68.3(6) . . . . ?
C23 C24 C26 C27 -179.9(5) . . . . ?
C22 S1 C23 C24 177.0(5) . . . . ?
C22 C20 C17 O3 -0.5(6) . . . . ?
C22 C20 C17 C15 179.0(5) . . . . ?
C22 C20 C19 C18 -179.0(5) . . . . ?
C72 C73 C74 C61 177.2(6) . . . . ?
C48 C47 C46 N1 177.8(5) . . . . ?
C48 C47 C46 C51 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C46 C51 N4 -177.7(5) . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C46 N1 C45 O5 10.7(12) . . . . ?
C46 N1 C45 C44 -172.0(5) . . . . ?
C46 C51 C50 C49 0.0 . . . . ?
C51 N4 C52 C53 -173.3(5) . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C87 N5 C85 O9 0.7(13) . . . . ?
C30 C27 C28 C29 177.8(6) . . . . ?
C79 N12 C81 O11 -2.5(13) . . . . ?
C86 N5 C85 O9 178.2(9) . . . . ?
C80 N12 C81 O11 178.7(8) . . . . ?
C21 C18 C19 C20 -179.6(7) . . . . ?
C78 N11 C76 O12 -2.1(15) . . . . ?
C77 N11 C76 O12 179.8(9) . . . . ?
C83 N6 C84 O10 177.3(18) . . . . ?
C82 N6 C84 O10 7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.000 0.101 0.266 14.3 0.9 ?
2 0.000 -0.101 0.734 14.3 0.9 ?
3 -0.000 0.399 0.766 14.3 0.9 ?
4 0.000 0.601 0.234 14.3 0.9 ?
5 0.058 0.703 0.394 12.2 0.9 ?
6 0.058 0.797 0.894 12.2 0.9 ?
7 0.082 0.280 0.354 24.5 1.4 ?
8 0.082 0.220 0.854 24.5 1.4 ?
9 0.418 0.780 0.354 24.5 1.4 ?
10 0.418 0.720 0.854 24.5 1.4 ?
11 0.442 0.203 0.394 12.2 0.9 ?
12 0.442 0.297 0.894 12.2 0.9 ?
13 0.500 0.101 0.234 14.3 0.9 ?
14 0.500 0.399 0.734 14.3 0.9 ?
15 0.500 0.601 0.266 14.3 0.9 ?
16 0.500 0.899 0.766 14.3 0.9 ?
17 0.558 0.703 0.106 12.2 0.9 ?
18 0.558 0.797 0.606 12.2 0.9 ?
19 0.582 0.280 0.146 24.5 1.4 ?
20 0.582 0.220 0.646 24.5 1.4 ?
21 0.918 0.780 0.146 24.5 1.4 ?
22 0.918 0.720 0.646 24.5 1.4 ?
23 0.942 0.203 0.106 12.2 0.9 ?
24 0.942 0.297 0.606 12.2 0.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
