# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2007735'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 N2 O4'
_chemical_formula_sum            'C26 H22 N2 O4'
_chemical_formula_weight         426.45
_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                   14.310(4)
_cell_length_b                   14.559(4)
_cell_length_c                   10.188(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.215(7)
_cell_angle_gamma                90
_cell_volume                     2066.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    891
_cell_measurement_temperature    120
_cell_measurement_theta_max      20.96
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.8156.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1764
_diffrn_reflns_av_unetI/netI     0.1265
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18275
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker ApexII DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1879
_reflns_number_total             3632
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      0.972
_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)+(0.0317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.99176(17) -0.40297(16) -0.7439(2) 0.0297(6) Uani 1 1 d . . . . .
O2 O -0.66916(17) -0.45847(16) -0.6401(2) 0.0267(6) Uani 1 1 d . . . . .
O3 O -0.79863(14) -0.25120(15) -0.5328(2) 0.0162(5) Uani 1 1 d . . . . .
O4 O -0.76241(15) -0.06959(15) -0.4794(2) 0.0211(6) Uani 1 1 d . . . . .
N1 N -0.83463(19) -0.45050(18) -0.6867(3) 0.0184(7) Uani 1 1 d . . . . .
N2 N -0.59064(19) -0.19351(19) -0.4046(3) 0.0192(7) Uani 1 1 d . . . . .
C1 C -0.7424(2) -0.4140(2) -0.6766(3) 0.0187(8) Uani 1 1 d . . . . .
C2 C -0.9067(3) -0.3865(2) -0.7299(3) 0.0213(9) Uani 1 1 d . . . . .
C3 C -0.8619(2) -0.2963(2) -0.7528(3) 0.0180(8) Uani 1 1 d . . . . .
H3 H -0.8847 -0.2742 -0.8455 0.022 Uiso 1 1 calc R U . . .
C4 C -0.8721(2) -0.2227(2) -0.6472(3) 0.0188(8) Uani 1 1 d . . . . .
H4 H -0.9364 -0.2198 -0.6291 0.023 Uiso 1 1 calc R U . . .
C5 C -0.8367(2) -0.1305(2) -0.6898(3) 0.0189(8) Uani 1 1 d . . . . .
H5 H -0.8637 -0.1160 -0.7849 0.023 Uiso 1 1 calc R U . . .
C6 C -0.7271(2) -0.1501(2) -0.6595(3) 0.0175(8) Uani 1 1 d . . . . .
H6 H -0.7005 -0.1459 -0.7398 0.021 Uiso 1 1 calc R U . . .
C7 C -0.7192(2) -0.2464(2) -0.5989(3) 0.0171(8) Uani 1 1 d . . . . .
C8 C -0.7528(2) -0.3145(2) -0.7174(3) 0.0160(8) Uani 1 1 d . . . . .
H8 H -0.7234 -0.3011 -0.7932 0.019 Uiso 1 1 calc R U . . .
C9 C -0.8529(2) -0.5443(2) -0.6574(3) 0.0197(8) Uani 1 1 d . . . . .
C10 C -0.8281(2) -0.6140(2) -0.7356(3) 0.0260(9) Uani 1 1 d . . . . .
H10 H -0.7996 -0.6002 -0.8066 0.031 Uiso 1 1 calc R U . . .
C11 C -0.8459(3) -0.7041(3) -0.7072(4) 0.0303(10) Uani 1 1 d . . . . .
H11 H -0.8281 -0.7512 -0.7581 0.036 Uiso 1 1 calc R U . . .
C12 C -0.8904(2) -0.7249(3) -0.6032(4) 0.0301(10) Uani 1 1 d . . . . .
H12 H -0.9033 -0.7857 -0.5857 0.036 Uiso 1 1 calc R U . . .
C13 C -0.9155(2) -0.6551(3) -0.5257(4) 0.0281(9) Uani 1 1 d . . . . .
H13 H -0.9452 -0.6688 -0.4560 0.034 Uiso 1 1 calc R U . . .
C14 C -0.8960(2) -0.5639(2) -0.5526(3) 0.0220(8) Uani 1 1 d . . . . .
H14 H -0.9119 -0.5167 -0.5002 0.026 Uiso 1 1 calc R U . . .
C15 C -0.8378(2) -0.0472(2) -0.5953(3) 0.0226(9) Uani 1 1 d . . . . .
H15 H -0.9002 -0.0335 -0.5756 0.027 Uiso 1 1 calc R U . . .
C16 C -0.7920(2) 0.0319(2) -0.6563(3) 0.0239(9) Uani 1 1 d . . . . .
H16 H -0.8232 0.0820 -0.7038 0.029 Uiso 1 1 calc R U . . .
C17 C -0.6988(2) 0.0145(2) -0.6277(3) 0.0223(9) Uani 1 1 d . . . . .
H17 H -0.6507 0.0505 -0.6491 0.027 Uiso 1 1 calc R U . . .
C18 C -0.6866(2) -0.0763(2) -0.5526(3) 0.0197(8) Uani 1 1 d . . . . .
C19 C -0.5913(2) -0.1011(2) -0.4623(3) 0.0227(9) Uani 1 1 d . . . . .
H19A H -0.5421 -0.0975 -0.5137 0.027 Uiso 1 1 calc R U . . .
H19B H -0.5756 -0.0566 -0.3897 0.027 Uiso 1 1 calc R U . . .
C20 C -0.6247(2) -0.2675(2) -0.5028(3) 0.0186(8) Uani 1 1 d . . . . .
H20A H -0.6315 -0.3235 -0.4542 0.022 Uiso 1 1 calc R U . . .
H20B H -0.5767 -0.2785 -0.5545 0.022 Uiso 1 1 calc R U . . .
C21 C -0.5098(2) -0.2162(2) -0.3000(3) 0.0201(8) Uani 1 1 d . . . . .
C22 C -0.4672(2) -0.1502(3) -0.2041(3) 0.0247(9) Uani 1 1 d . . . . .
H22 H -0.4898 -0.0901 -0.2122 0.030 Uiso 1 1 calc R U . . .
C23 C -0.3921(3) -0.1738(3) -0.0979(3) 0.0308(10) Uani 1 1 d . . . . .
H23 H -0.3645 -0.1288 -0.0364 0.037 Uiso 1 1 calc R U . . .
C24 C -0.3571(2) -0.2628(3) -0.0809(4) 0.0324(10) Uani 1 1 d . . . . .
H24 H -0.3074 -0.2781 -0.0081 0.039 Uiso 1 1 calc R U . . .
C25 C -0.3982(3) -0.3281(3) -0.1750(4) 0.0318(10) Uani 1 1 d . . . . .
H25 H -0.3757 -0.3882 -0.1650 0.038 Uiso 1 1 calc R U . . .
C26 C -0.4720(2) -0.3058(3) -0.2835(3) 0.0247(9) Uani 1 1 d . . . . .
H26 H -0.4971 -0.3507 -0.3467 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.216(4) . ?
O2 C1 1.216(4) . ?
O3 C4 1.441(3) . ?
O3 C7 1.449(3) . ?
O4 C15 1.442(4) . ?
O4 C18 1.453(4) . ?
N1 C1 1.405(4) . ?
N1 C2 1.385(4) . ?
N1 C9 1.434(4) . ?
N2 C19 1.468(4) . ?
N2 C20 1.476(4) . ?
N2 C21 1.421(4) . ?
C1 C8 1.505(5) . ?
C2 C3 1.503(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.549(4) . ?
C3 C8 1.543(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.532(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.554(4) . ?
C5 C15 1.550(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.526(4) . ?
C6 C18 1.546(4) . ?
C7 C8 1.550(4) . ?
C7 C20 1.508(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.386(5) . ?
C9 C14 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.527(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.323(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.518(5) . ?
C18 C19 1.505(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.406(4) . ?
C21 C26 1.407(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(4) . ?
C26 H26 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
C4 O3 C7 96.6(2) . . ?
C15 O4 C18 95.8(2) . . ?
C1 N1 C9 123.9(3) . . ?
C2 N1 C1 112.8(3) . . ?
C2 N1 C9 123.3(3) . . ?
C19 N2 C20 115.2(3) . . ?
C21 N2 C19 116.3(3) . . ?
C21 N2 C20 115.2(3) . . ?
O2 C1 N1 123.4(3) . . ?
O2 C1 C8 128.5(3) . . ?
N1 C1 C8 108.2(3) . . ?
O1 C2 N1 123.9(3) . . ?
O1 C2 C3 127.2(3) . . ?
N1 C2 C3 108.9(3) . . ?
C2 C3 H3 112.2 . . ?
C2 C3 C4 112.6(3) . . ?
C2 C3 C8 105.0(3) . . ?
C4 C3 H3 112.2 . . ?
C8 C3 H3 112.2 . . ?
C8 C3 C4 101.9(2) . . ?
O3 C4 C3 101.3(2) . . ?
O3 C4 H4 113.7 . . ?
O3 C4 C5 104.7(2) . . ?
C3 C4 H4 113.7 . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 H4 113.7 . . ?
C4 C5 H5 112.8 . . ?
C4 C5 C6 99.6(3) . . ?
C4 C5 C15 117.3(3) . . ?
C6 C5 H5 112.8 . . ?
C15 C5 H5 112.8 . . ?
C15 C5 C6 100.0(3) . . ?
C5 C6 H6 112.9 . . ?
C7 C6 C5 103.1(2) . . ?
C7 C6 H6 112.9 . . ?
C7 C6 C18 111.9(3) . . ?
C18 C6 C5 102.1(3) . . ?
C18 C6 H6 112.9 . . ?
O3 C7 C6 103.8(2) . . ?
O3 C7 C8 101.3(2) . . ?
O3 C7 C20 111.8(3) . . ?
C6 C7 C8 106.9(3) . . ?
C20 C7 C6 115.0(3) . . ?
C20 C7 C8 116.6(3) . . ?
C1 C8 C3 105.1(3) . . ?
C1 C8 C7 114.0(3) . . ?
C1 C8 H8 112.0 . . ?
C3 C8 C7 100.9(3) . . ?
C3 C8 H8 112.0 . . ?
C7 C8 H8 112.0 . . ?
C10 C9 N1 119.7(3) . . ?
C14 C9 N1 119.5(3) . . ?
C14 C9 C10 120.8(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 119.5(3) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
O4 C15 C5 102.7(3) . . ?
O4 C15 H15 115.2 . . ?
O4 C15 C16 101.2(3) . . ?
C5 C15 H15 115.2 . . ?
C16 C15 C5 105.7(3) . . ?
C16 C15 H15 115.2 . . ?
C15 C16 H16 127.2 . . ?
C17 C16 C15 105.7(3) . . ?
C17 C16 H16 127.2 . . ?
C16 C17 H17 127.1 . . ?
C16 C17 C18 105.8(3) . . ?
C18 C17 H17 127.1 . . ?
O4 C18 C6 101.9(2) . . ?
O4 C18 C17 100.8(3) . . ?
O4 C18 C19 112.4(3) . . ?
C17 C18 C6 105.6(3) . . ?
C19 C18 C6 113.9(3) . . ?
C19 C18 C17 120.0(3) . . ?
N2 C19 C18 112.7(3) . . ?
N2 C19 H19A 109.0 . . ?
N2 C19 H19B 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N2 C20 C7 113.6(3) . . ?
N2 C20 H20A 108.8 . . ?
N2 C20 H20B 108.8 . . ?
C7 C20 H20A 108.8 . . ?
C7 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 N2 120.8(3) . . ?
C22 C21 C26 117.2(3) . . ?
C26 C21 N2 122.0(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 68.8(4) . . . . ?
O1 C2 C3 C8 178.9(3) . . . . ?
O2 C1 C8 C3 -179.8(3) . . . . ?
O2 C1 C8 C7 -70.2(4) . . . . ?
O3 C4 C5 C6 35.9(3) . . . . ?
O3 C4 C5 C15 -70.7(3) . . . . ?
O3 C7 C8 C1 -76.1(3) . . . . ?
O3 C7 C8 C3 36.0(3) . . . . ?
O3 C7 C20 N2 -72.5(4) . . . . ?
O4 C15 C16 C17 31.7(3) . . . . ?
O4 C18 C19 N2 65.4(4) . . . . ?
N1 C1 C8 C3 0.0(3) . . . . ?
N1 C1 C8 C7 109.6(3) . . . . ?
N1 C2 C3 C4 -110.2(3) . . . . ?
N1 C2 C3 C8 -0.1(3) . . . . ?
N1 C9 C10 C11 -179.9(3) . . . . ?
N1 C9 C14 C13 178.7(3) . . . . ?
N2 C21 C22 C23 176.2(3) . . . . ?
N2 C21 C26 C25 -174.8(3) . . . . ?
C1 N1 C2 O1 -179.0(3) . . . . ?
C1 N1 C2 C3 0.1(4) . . . . ?
C1 N1 C9 C10 -64.0(4) . . . . ?
C1 N1 C9 C14 116.8(3) . . . . ?
C2 N1 C1 O2 179.7(3) . . . . ?
C2 N1 C1 C8 0.0(3) . . . . ?
C2 N1 C9 C10 115.1(3) . . . . ?
C2 N1 C9 C14 -64.1(4) . . . . ?
C2 C3 C4 O3 77.6(3) . . . . ?
C2 C3 C4 C5 -172.5(3) . . . . ?
C2 C3 C8 C1 0.1(3) . . . . ?
C2 C3 C8 C7 -118.7(3) . . . . ?
C3 C4 C5 C6 -71.7(3) . . . . ?
C3 C4 C5 C15 -178.2(3) . . . . ?
C4 O3 C7 C6 52.1(3) . . . . ?
C4 O3 C7 C8 -58.6(3) . . . . ?
C4 O3 C7 C20 176.6(3) . . . . ?
C4 C3 C8 C1 117.7(3) . . . . ?
C4 C3 C8 C7 -1.0(3) . . . . ?
C4 C5 C6 C7 -3.0(3) . . . . ?
C4 C5 C6 C18 -119.1(3) . . . . ?
C4 C5 C15 O4 70.0(3) . . . . ?
C4 C5 C15 C16 175.7(3) . . . . ?
C5 C6 C7 O3 -30.3(3) . . . . ?
C5 C6 C7 C8 76.2(3) . . . . ?
C5 C6 C7 C20 -152.7(3) . . . . ?
C5 C6 C18 O4 34.2(3) . . . . ?
C5 C6 C18 C17 -70.7(3) . . . . ?
C5 C6 C18 C19 155.5(3) . . . . ?
C5 C15 C16 C17 -75.1(3) . . . . ?
C6 C5 C15 O4 -36.3(3) . . . . ?
C6 C5 C15 C16 69.3(3) . . . . ?
C6 C7 C8 C1 175.5(3) . . . . ?
C6 C7 C8 C3 -72.4(3) . . . . ?
C6 C7 C20 N2 45.5(4) . . . . ?
C6 C18 C19 N2 -49.8(4) . . . . ?
C7 O3 C4 C3 57.7(3) . . . . ?
C7 O3 C4 C5 -55.2(3) . . . . ?
C7 C6 C18 O4 -75.5(3) . . . . ?
C7 C6 C18 C17 179.6(3) . . . . ?
C7 C6 C18 C19 45.8(4) . . . . ?
C8 C3 C4 O3 -34.4(3) . . . . ?
C8 C3 C4 C5 75.5(3) . . . . ?
C8 C7 C20 N2 171.7(3) . . . . ?
C9 N1 C1 O2 -1.1(5) . . . . ?
C9 N1 C1 C8 179.1(3) . . . . ?
C9 N1 C2 O1 1.8(5) . . . . ?
C9 N1 C2 C3 -179.1(3) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C9 0.8(5) . . . . ?
C14 C9 C10 C11 -0.6(5) . . . . ?
C15 O4 C18 C6 -57.0(3) . . . . ?
C15 O4 C18 C17 51.7(3) . . . . ?
C15 O4 C18 C19 -179.3(3) . . . . ?
C15 C5 C6 C7 117.1(3) . . . . ?
C15 C5 C6 C18 0.9(3) . . . . ?
C15 C16 C17 C18 1.5(3) . . . . ?
C16 C17 C18 O4 -34.0(3) . . . . ?
C16 C17 C18 C6 71.7(3) . . . . ?
C16 C17 C18 C19 -158.0(3) . . . . ?
C17 C18 C19 N2 -176.4(3) . . . . ?
C18 O4 C15 C5 58.4(3) . . . . ?
C18 O4 C15 C16 -50.7(3) . . . . ?
C18 C6 C7 O3 78.7(3) . . . . ?
C18 C6 C7 C8 -174.7(3) . . . . ?
C18 C6 C7 C20 -43.6(4) . . . . ?
C19 N2 C20 C7 -49.4(4) . . . . ?
C19 N2 C21 C22 37.3(4) . . . . ?
C19 N2 C21 C26 -145.9(3) . . . . ?
C20 N2 C19 C18 51.7(4) . . . . ?
C20 N2 C21 C22 176.6(3) . . . . ?
C20 N2 C21 C26 -6.6(4) . . . . ?
C20 C7 C8 C1 45.3(4) . . . . ?
C20 C7 C8 C3 157.5(3) . . . . ?
C21 N2 C19 C18 -169.1(3) . . . . ?
C21 N2 C20 C7 170.9(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C21 C26 C25 2.0(5) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C21 -1.8(5) . . . . ?
C26 C21 C22 C23 -0.7(5) . . . . ?

_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_5d
_database_code_depnum_ccdc_archive 'CCDC 2007738'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H6 O S, 2(C27 H24 N2 O5)'
_chemical_formula_sum            'C56 H54 N4 O11 S'
_chemical_formula_weight         991.09
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8335(10)
_cell_length_b                   18.2519(19)
_cell_length_c                   26.581(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.016(3)
_cell_angle_gamma                90
_cell_volume                     4770.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1502 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.8160.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42274
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5473
_reflns_number_total             8397
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      0.985
_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)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C15(H15), C3A(H3A), C4A(H4A),
 C5A(H5A), C6A(H6A), C8A(H8A), C15A(H15A)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C19A(H19C,H19D), C20A(H20C,H20D)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C22(H22), C23(H23), C25(H25), C26(H26), C10A(H10A), C11A(H11A), C12A(H12A),
 C13A(H13A), C14A(H14A), C16A(H16A), C17A(H17A), C22A(H22A), C23A(H23A),
 C25A(H25A), C26A(H26A)
2.d Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC), C27(H27A,H27B,H27C), C27A(H27D,H27E,
 H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1S S 0.22915(7) 0.14875(4) -0.01308(2) 0.02432(17) Uani 1 1 d . . . . .
O1S O 0.28084(18) 0.11409(10) 0.03445(7) 0.0316(5) Uani 1 1 d . . . . .
C1S C 0.2680(3) 0.24405(15) -0.00902(11) 0.0350(7) Uani 1 1 d . . . . .
H1SA H 0.2323 0.2635 0.0218 0.052 Uiso 1 1 calc R U . . .
H1SB H 0.2278 0.2693 -0.0370 0.052 Uiso 1 1 calc R U . . .
H1SC H 0.3648 0.2506 -0.0097 0.052 Uiso 1 1 calc R U . . .
C2S C 0.0493(3) 0.15667(15) -0.00632(10) 0.0283(7) Uani 1 1 d . . . . .
H2SA H 0.0091 0.1087 -0.0066 0.042 Uiso 1 1 calc R U . . .
H2SB H 0.0132 0.1850 -0.0337 0.042 Uiso 1 1 calc R U . . .
H2SC H 0.0287 0.1805 0.0250 0.042 Uiso 1 1 calc R U . . .
O1 O 0.0203(2) 0.28550(10) 0.08332(7) 0.0338(5) Uani 1 1 d . . . . .
O2 O -0.13767(18) 0.40584(9) 0.22219(6) 0.0269(4) Uani 1 1 d . . . . .
O3 O 0.05956(15) 0.22889(8) 0.21742(6) 0.0166(4) Uani 1 1 d . . . . .
O4 O 0.08004(16) 0.10318(9) 0.27341(6) 0.0202(4) Uani 1 1 d . . . . .
O5 O 0.18468(18) 0.37100(9) 0.51076(6) 0.0262(4) Uani 1 1 d . . . . .
N1 N -0.0445(2) 0.35990(11) 0.14910(7) 0.0203(5) Uani 1 1 d . . . . .
N2 N 0.0223(2) 0.23695(11) 0.33066(7) 0.0190(5) Uani 1 1 d . . . . .
C1 C -0.1160(2) 0.35465(14) 0.19431(9) 0.0198(6) Uani 1 1 d . . . . .
C2 C -0.0362(3) 0.29354(14) 0.12340(10) 0.0219(6) Uani 1 1 d . . . . .
C3 C -0.1026(2) 0.23502(13) 0.15486(9) 0.0192(6) Uani 1 1 d . . . . .
H3 H -0.1742 0.2085 0.1368 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0073(2) 0.18374(13) 0.17722(9) 0.0193(6) Uani 1 1 d . . . . .
H4 H 0.0765 0.1683 0.1529 0.023 Uiso 1 1 calc R U . . .
C5 C -0.0629(3) 0.12031(13) 0.20409(9) 0.0210(6) Uani 1 1 d . . . . .
H5 H -0.1339 0.0976 0.1834 0.025 Uiso 1 1 calc R U . . .
C6 C -0.1218(2) 0.16075(13) 0.25043(9) 0.0179(6) Uani 1 1 d . . . . .
H6 H -0.2213 0.1584 0.2521 0.021 Uiso 1 1 calc R U . . .
C7 C -0.0684(2) 0.23889(13) 0.24389(9) 0.0175(6) Uani 1 1 d . . . . .
C8 C -0.1554(2) 0.27539(13) 0.20210(9) 0.0189(6) Uani 1 1 d . . . . .
H8 H -0.2533 0.2689 0.2073 0.023 Uiso 1 1 calc R U . . .
C9 C 0.0274(3) 0.42426(14) 0.13261(10) 0.0229(6) Uani 1 1 d . . . . .
C10 C 0.1368(3) 0.44920(14) 0.16061(10) 0.0259(6) Uani 1 1 d . . . . .
H10 H 0.1600 0.4265 0.1907 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2111(3) 0.50838(15) 0.14321(11) 0.0341(7) Uani 1 1 d . . . . .
H11 H 0.2839 0.5262 0.1620 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1777(3) 0.54090(16) 0.09829(11) 0.0419(8) Uani 1 1 d . . . . .
H12 H 0.2302 0.5794 0.0861 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0672(4) 0.51699(17) 0.07112(12) 0.0489(9) Uani 1 1 d . . . . .
H13 H 0.0436 0.5402 0.0412 0.059 Uiso 1 1 calc R U . . .
C14 C -0.0092(3) 0.45810(16) 0.08835(11) 0.0385(8) Uani 1 1 d . . . . .
H14 H -0.0841 0.4417 0.0702 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0294(3) 0.06223(14) 0.23068(9) 0.0232(6) Uani 1 1 d . . . . .
H15 H 0.0991 0.0397 0.2094 0.028 Uiso 1 1 calc R U . . .
C16 C -0.0669(3) 0.00926(14) 0.25638(10) 0.0279(7) Uani 1 1 d . . . . .
H16 H -0.0870 -0.0384 0.2465 0.034 Uiso 1 1 calc R U . . .
C17 C -0.1168(3) 0.04457(14) 0.29579(10) 0.0253(6) Uani 1 1 d . . . . .
H17 H -0.1787 0.0269 0.3193 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0519(2) 0.11992(13) 0.29457(9) 0.0190(6) Uani 1 1 d . . . . .
C19 C -0.0413(3) 0.16543(13) 0.34150(9) 0.0220(6) Uani 1 1 d . . . . .
H19A H -0.1314 0.1731 0.3554 0.026 Uiso 1 1 calc R U . . .
H19B H 0.0125 0.1395 0.3664 0.026 Uiso 1 1 calc R U . . .
C20 C -0.0517(3) 0.28001(13) 0.29300(9) 0.0199(6) Uani 1 1 d . . . . .
H20A H -0.0029 0.3253 0.2868 0.024 Uiso 1 1 calc R U . . .
H20B H -0.1407 0.2925 0.3061 0.024 Uiso 1 1 calc R U . . .
C21 C 0.0600(2) 0.27559(13) 0.37527(9) 0.0180(6) Uani 1 1 d . . . . .
C22 C 0.1595(2) 0.24491(13) 0.40650(9) 0.0199(6) Uani 1 1 d . . . . .
H22 H 0.1996 0.2008 0.3973 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1997(3) 0.27818(13) 0.45044(9) 0.0207(6) Uani 1 1 d . . . . .
H23 H 0.2664 0.2567 0.4704 0.025 Uiso 1 1 calc R U . . .
C24 C 0.1406(3) 0.34418(14) 0.46513(9) 0.0206(6) Uani 1 1 d . . . . .
C25 C 0.0458(2) 0.37680(14) 0.43432(9) 0.0202(6) Uani 1 1 d . . . . .
H25 H 0.0084 0.4218 0.4431 0.024 Uiso 1 1 calc R U . . .
C26 C 0.0056(2) 0.34244(14) 0.38988(9) 0.0192(6) Uani 1 1 d . . . . .
H26 H -0.0592 0.3648 0.3696 0.023 Uiso 1 1 calc R U . . .
C27 C 0.1188(3) 0.43615(15) 0.52867(10) 0.0308(7) Uani 1 1 d . . . . .
H27A H 0.1422 0.4766 0.5073 0.046 Uiso 1 1 calc R U . . .
H27B H 0.1481 0.4462 0.5624 0.046 Uiso 1 1 calc R U . . .
H27C H 0.0221 0.4292 0.5283 0.046 Uiso 1 1 calc R U . . .
O1A O 0.54656(19) 0.23780(10) 0.38576(7) 0.0310(5) Uani 1 1 d . . . . .
O2A O 0.29497(18) 0.37795(10) 0.27776(6) 0.0278(5) Uani 1 1 d . . . . .
O3A O 0.55792(15) 0.22018(8) 0.25158(6) 0.0162(4) Uani 1 1 d . . . . .
O4A O 0.59825(16) 0.11748(9) 0.17841(6) 0.0187(4) Uani 1 1 d . . . . .
O5A O 0.6916(2) 0.48691(10) 0.01333(7) 0.0445(6) Uani 1 1 d . . . . .
N1A N 0.4307(2) 0.32211(11) 0.33720(7) 0.0184(5) Uani 1 1 d . . . . .
N2A N 0.5152(2) 0.26758(11) 0.14599(7) 0.0180(5) Uani 1 1 d . . . . .
C1A C 0.3458(2) 0.32282(14) 0.29490(9) 0.0193(6) Uani 1 1 d . . . . .
C2A C 0.4708(3) 0.25168(14) 0.35117(9) 0.0205(6) Uani 1 1 d . . . . .
C3A C 0.4064(2) 0.19745(13) 0.31494(9) 0.0191(6) Uani 1 1 d . . . . .
H3A H 0.3450 0.1627 0.3315 0.023 Uiso 1 1 calc R U . . .
C4A C 0.5180(2) 0.15979(13) 0.28375(9) 0.0182(6) Uani 1 1 d . . . . .
H4A H 0.5926 0.1397 0.3040 0.022 Uiso 1 1 calc R U . . .
C5A C 0.4533(2) 0.10428(13) 0.24752(9) 0.0187(6) Uani 1 1 d . . . . .
H5A H 0.3865 0.0726 0.2641 0.022 Uiso 1 1 calc R U . . .
C6A C 0.3878(2) 0.15659(13) 0.20894(9) 0.0167(6) Uani 1 1 d . . . . .
H6A H 0.2893 0.1497 0.2060 0.020 Uiso 1 1 calc R U . . .
C7A C 0.4255(2) 0.23197(13) 0.22862(9) 0.0157(5) Uani 1 1 d . . . . .
C8A C 0.3344(2) 0.24612(13) 0.27558(9) 0.0180(6) Uani 1 1 d . . . . .
H8A H 0.2397 0.2314 0.2700 0.022 Uiso 1 1 calc R U . . .
C9A C 0.4780(2) 0.38765(13) 0.36114(9) 0.0182(6) Uani 1 1 d . . . . .
C10A C 0.6146(3) 0.40508(14) 0.35816(9) 0.0229(6) Uani 1 1 d . . . . .
H10A H 0.6744 0.3744 0.3411 0.028 Uiso 1 1 calc R U . . .
C11A C 0.6618(3) 0.46879(14) 0.38081(10) 0.0259(6) Uani 1 1 d . . . . .
H11A H 0.7536 0.4809 0.3791 0.031 Uiso 1 1 calc R U . . .
C12A C 0.5719(3) 0.51426(14) 0.40600(9) 0.0242(6) Uani 1 1 d . . . . .
H12A H 0.6035 0.5567 0.4214 0.029 Uiso 1 1 calc R U . . .
C13A C 0.4350(3) 0.49668(14) 0.40837(9) 0.0250(6) Uani 1 1 d . . . . .
H13A H 0.3749 0.5276 0.4251 0.030 Uiso 1 1 calc R U . . .
C14A C 0.3874(3) 0.43313(14) 0.38585(9) 0.0209(6) Uani 1 1 d . . . . .
H14A H 0.2956 0.4212 0.3873 0.025 Uiso 1 1 calc R U . . .
C15A C 0.5516(3) 0.06095(13) 0.21259(9) 0.0218(6) Uani 1 1 d . . . . .
H15A H 0.6236 0.0336 0.2299 0.026 Uiso 1 1 calc R U . . .
C16A C 0.4616(3) 0.01588(14) 0.17830(10) 0.0243(6) Uani 1 1 d . . . . .
H16A H 0.4456 -0.0343 0.1802 0.029 Uiso 1 1 calc R U . . .
C17A C 0.4101(3) 0.06229(14) 0.14491(9) 0.0220(6) Uani 1 1 d . . . . .
H17A H 0.3526 0.0514 0.1182 0.026 Uiso 1 1 calc R U . . .
C18A C 0.4650(2) 0.13695(13) 0.15969(9) 0.0187(6) Uani 1 1 d . . . . .
C19A C 0.4685(3) 0.19892(13) 0.12239(9) 0.0214(6) Uani 1 1 d . . . . .
H19C H 0.5290 0.1863 0.0949 0.026 Uiso 1 1 calc R U . . .
H19D H 0.3782 0.2061 0.1085 0.026 Uiso 1 1 calc R U . . .
C20A C 0.4332(3) 0.29075(13) 0.18898(9) 0.0185(6) Uani 1 1 d . . . . .
H20C H 0.3420 0.3026 0.1776 0.022 Uiso 1 1 calc R U . . .
H20D H 0.4724 0.3347 0.2035 0.022 Uiso 1 1 calc R U . . .
C21A C 0.5513(2) 0.32444(14) 0.11169(9) 0.0197(6) Uani 1 1 d . . . . .
C22A C 0.6389(3) 0.30999(14) 0.07120(9) 0.0241(6) Uani 1 1 d . . . . .
H22A H 0.6682 0.2623 0.0655 0.029 Uiso 1 1 calc R U . . .
C23A C 0.6819(3) 0.36536(14) 0.03984(10) 0.0290(7) Uani 1 1 d . . . . .
H23A H 0.7399 0.3544 0.0132 0.035 Uiso 1 1 calc R U . . .
C24A C 0.6406(3) 0.43677(14) 0.04722(10) 0.0303(7) Uani 1 1 d . . . . .
C25A C 0.5549(3) 0.45218(15) 0.08635(10) 0.0327(7) Uani 1 1 d . . . . .
H25A H 0.5265 0.5001 0.0918 0.039 Uiso 1 1 calc R U . . .
C26A C 0.5100(3) 0.39671(14) 0.11792(10) 0.0269(7) Uani 1 1 d . . . . .
H26A H 0.4506 0.4082 0.1440 0.032 Uiso 1 1 calc R U . . .
C27A C 0.6714(4) 0.56289(15) 0.02415(12) 0.0507(9) Uani 1 1 d . . . . .
H27D H 0.7170 0.5920 -0.0007 0.076 Uiso 1 1 calc R U . . .
H27E H 0.7078 0.5739 0.0568 0.076 Uiso 1 1 calc R U . . .
H27F H 0.5759 0.5737 0.0237 0.076 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
S1S O1S 1.5015(18) . ?
S1S C1S 1.784(3) . ?
S1S C2S 1.784(3) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
O1 C2 1.210(3) . ?
O2 C1 1.212(3) . ?
O3 C4 1.444(3) . ?
O3 C7 1.453(3) . ?
O4 C15 1.448(3) . ?
O4 C18 1.447(3) . ?
O5 C24 1.378(3) . ?
O5 C27 1.435(3) . ?
N1 C1 1.395(3) . ?
N1 C2 1.393(3) . ?
N1 C9 1.440(3) . ?
N2 C19 1.476(3) . ?
N2 C20 1.466(3) . ?
N2 C21 1.429(3) . ?
C1 C8 1.512(3) . ?
C2 C3 1.506(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.548(3) . ?
C3 C8 1.546(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.525(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.549(3) . ?
C5 C15 1.564(3) . ?
C6 H6 0.9800 . ?
C6 C7 1.530(3) . ?
C6 C18 1.551(3) . ?
C7 C8 1.552(3) . ?
C7 C20 1.515(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.385(4) . ?
C9 C14 1.376(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.516(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.324(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.517(3) . ?
C18 C19 1.502(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.400(3) . ?
C21 C26 1.388(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(3) . ?
C24 C25 1.376(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(3) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O1A C2A 1.210(3) . ?
O2A C1A 1.212(3) . ?
O3A C4A 1.449(3) . ?
O3A C7A 1.454(3) . ?
O4A C15A 1.449(3) . ?
O4A C18A 1.446(3) . ?
O5A C24A 1.379(3) . ?
O5A C27A 1.430(3) . ?
N1A C1A 1.400(3) . ?
N1A C2A 1.395(3) . ?
N1A C9A 1.433(3) . ?
N2A C19A 1.475(3) . ?
N2A C20A 1.462(3) . ?
N2A C21A 1.427(3) . ?
C1A C8A 1.495(3) . ?
C2A C3A 1.519(3) . ?
C3A H3A 0.9800 . ?
C3A C4A 1.538(3) . ?
C3A C8A 1.544(3) . ?
C4A H4A 0.9800 . ?
C4A C5A 1.536(3) . ?
C5A H5A 0.9800 . ?
C5A C6A 1.542(3) . ?
C5A C15A 1.557(3) . ?
C6A H6A 0.9800 . ?
C6A C7A 1.518(3) . ?
C6A C18A 1.555(3) . ?
C7A C8A 1.559(3) . ?
C7A C20A 1.505(3) . ?
C8A H8A 0.9800 . ?
C9A C10A 1.382(3) . ?
C9A C14A 1.384(3) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.389(3) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.386(3) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.385(4) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.387(3) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9800 . ?
C15A C16A 1.513(4) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.327(3) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.517(3) . ?
C18A C19A 1.505(3) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C21A C22A 1.403(3) . ?
C21A C26A 1.390(3) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.377(3) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.379(4) . ?
C24A C25A 1.369(4) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.387(4) . ?
C26A H26A 0.9300 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?

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
O1S S1S C1S 106.71(12) . . ?
O1S S1S C2S 106.55(12) . . ?
C1S S1S C2S 97.31(13) . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C4 O3 C7 97.01(17) . . ?
C18 O4 C15 96.07(17) . . ?
C24 O5 C27 116.4(2) . . ?
C1 N1 C9 124.5(2) . . ?
C2 N1 C1 113.1(2) . . ?
C2 N1 C9 122.1(2) . . ?
C20 N2 C19 113.4(2) . . ?
C21 N2 C19 112.61(19) . . ?
C21 N2 C20 115.53(19) . . ?
O2 C1 N1 124.2(2) . . ?
O2 C1 C8 127.5(2) . . ?
N1 C1 C8 108.2(2) . . ?
O1 C2 N1 124.3(2) . . ?
O1 C2 C3 127.0(2) . . ?
N1 C2 C3 108.6(2) . . ?
C2 C3 H3 113.0 . . ?
C2 C3 C4 109.8(2) . . ?
C2 C3 C8 105.0(2) . . ?
C4 C3 H3 113.0 . . ?
C8 C3 H3 113.0 . . ?
C8 C3 C4 102.18(19) . . ?
O3 C4 C3 100.80(18) . . ?
O3 C4 H4 113.9 . . ?
O3 C4 C5 104.35(19) . . ?
C3 C4 H4 113.9 . . ?
C5 C4 C3 108.8(2) . . ?
C5 C4 H4 113.9 . . ?
C4 C5 H5 112.4 . . ?
C4 C5 C6 100.38(19) . . ?
C4 C5 C15 117.6(2) . . ?
C6 C5 H5 112.4 . . ?
C6 C5 C15 100.41(19) . . ?
C15 C5 H5 112.4 . . ?
C5 C6 H6 112.8 . . ?
C5 C6 C18 101.93(18) . . ?
C7 C6 C5 103.02(19) . . ?
C7 C6 H6 112.8 . . ?
C7 C6 C18 112.4(2) . . ?
C18 C6 H6 112.8 . . ?
O3 C7 C6 103.62(18) . . ?
O3 C7 C8 100.64(18) . . ?
O3 C7 C20 112.69(19) . . ?
C6 C7 C8 107.0(2) . . ?
C20 C7 C6 113.7(2) . . ?
C20 C7 C8 117.6(2) . . ?
C1 C8 C3 105.0(2) . . ?
C1 C8 C7 111.5(2) . . ?
C1 C8 H8 112.8 . . ?
C3 C8 C7 101.03(19) . . ?
C3 C8 H8 112.8 . . ?
C7 C8 H8 112.8 . . ?
C10 C9 N1 119.1(2) . . ?
C14 C9 N1 119.9(2) . . ?
C14 C9 C10 121.0(3) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 119.2(3) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O4 C15 C5 101.77(18) . . ?
O4 C15 H15 115.4 . . ?
O4 C15 C16 100.98(19) . . ?
C5 C15 H15 115.4 . . ?
C16 C15 C5 105.9(2) . . ?
C16 C15 H15 115.4 . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.1(2) . . ?
C17 C16 H16 126.9 . . ?
C16 C17 H17 127.2 . . ?
C16 C17 C18 105.6(2) . . ?
C18 C17 H17 127.2 . . ?
O4 C18 C6 101.82(18) . . ?
O4 C18 C17 101.21(19) . . ?
O4 C18 C19 112.2(2) . . ?
C17 C18 C6 105.4(2) . . ?
C19 C18 C6 113.1(2) . . ?
C19 C18 C17 120.8(2) . . ?
N2 C19 C18 110.9(2) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N2 C20 C7 112.13(19) . . ?
N2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C7 C20 H20A 109.2 . . ?
C7 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 N2 118.4(2) . . ?
C26 C21 N2 124.5(2) . . ?
C26 C21 C22 117.1(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(2) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
O5 C24 C23 115.0(2) . . ?
C25 C24 O5 125.7(2) . . ?
C25 C24 C23 119.3(2) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.5(2) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4A O3A C7A 96.77(16) . . ?
C18A O4A C15A 95.96(17) . . ?
C24A O5A C27A 117.5(2) . . ?
C1A N1A C9A 122.9(2) . . ?
C2A N1A C1A 113.0(2) . . ?
C2A N1A C9A 124.0(2) . . ?
C20A N2A C19A 113.98(19) . . ?
C21A N2A C19A 115.09(18) . . ?
C21A N2A C20A 115.27(19) . . ?
O2A C1A N1A 123.7(2) . . ?
O2A C1A C8A 128.1(2) . . ?
N1A C1A C8A 108.2(2) . . ?
O1A C2A N1A 124.7(2) . . ?
O1A C2A C3A 127.0(2) . . ?
N1A C2A C3A 108.3(2) . . ?
C2A C3A H3A 113.2 . . ?
C2A C3A C4A 109.6(2) . . ?
C2A C3A C8A 104.2(2) . . ?
C4A C3A H3A 113.2 . . ?
C4A C3A C8A 102.68(19) . . ?
C8A C3A H3A 113.2 . . ?
O3A C4A C3A 99.87(18) . . ?
O3A C4A H4A 114.0 . . ?
O3A C4A C5A 104.12(18) . . ?
C3A C4A H4A 114.0 . . ?
C5A C4A C3A 109.7(2) . . ?
C5A C4A H4A 114.0 . . ?
C4A C5A H5A 112.6 . . ?
C4A C5A C6A 100.46(19) . . ?
C4A C5A C15A 116.9(2) . . ?
C6A C5A H5A 112.6 . . ?
C6A C5A C15A 100.21(19) . . ?
C15A C5A H5A 112.6 . . ?
C5A C6A H6A 112.7 . . ?
C5A C6A C18A 102.31(18) . . ?
C7A C6A C5A 103.30(19) . . ?
C7A C6A H6A 112.7 . . ?
C7A C6A C18A 112.32(19) . . ?
C18A C6A H6A 112.7 . . ?
O3A C7A C6A 103.25(18) . . ?
O3A C7A C8A 101.74(18) . . ?
O3A C7A C20A 110.77(19) . . ?
C6A C7A C8A 106.59(19) . . ?
C20A C7A C6A 114.6(2) . . ?
C20A C7A C8A 118.1(2) . . ?
C1A C8A C3A 105.8(2) . . ?
C1A C8A C7A 112.8(2) . . ?
C1A C8A H8A 112.3 . . ?
C3A C8A C7A 100.56(18) . . ?
C3A C8A H8A 112.3 . . ?
C7A C8A H8A 112.3 . . ?
C10A C9A N1A 118.8(2) . . ?
C10A C9A C14A 121.0(2) . . ?
C14A C9A N1A 120.2(2) . . ?
C9A C10A H10A 120.2 . . ?
C9A C10A C11A 119.5(2) . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A H11A 120.1 . . ?
C12A C11A C10A 119.8(2) . . ?
C12A C11A H11A 120.1 . . ?
C11A C12A H12A 119.9 . . ?
C11A C12A C13A 120.3(2) . . ?
C13A C12A H12A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C12A C13A C14A 120.1(2) . . ?
C14A C13A H13A 119.9 . . ?
C9A C14A C13A 119.3(2) . . ?
C9A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
O4A C15A C5A 102.06(18) . . ?
O4A C15A H15A 115.3 . . ?
O4A C15A C16A 101.22(19) . . ?
C5A C15A H15A 115.3 . . ?
C16A C15A C5A 105.8(2) . . ?
C16A C15A H15A 115.3 . . ?
C15A C16A H16A 126.9 . . ?
C17A C16A C15A 106.2(2) . . ?
C17A C16A H16A 126.9 . . ?
C16A C17A H17A 127.3 . . ?
C16A C17A C18A 105.3(2) . . ?
C18A C17A H17A 127.3 . . ?
O4A C18A C6A 102.09(18) . . ?
O4A C18A C17A 100.99(19) . . ?
O4A C18A C19A 113.0(2) . . ?
C17A C18A C6A 104.56(19) . . ?
C19A C18A C6A 113.1(2) . . ?
C19A C18A C17A 120.8(2) . . ?
N2A C19A C18A 111.45(19) . . ?
N2A C19A H19C 109.3 . . ?
N2A C19A H19D 109.3 . . ?
C18A C19A H19C 109.3 . . ?
C18A C19A H19D 109.3 . . ?
H19C C19A H19D 108.0 . . ?
N2A C20A C7A 111.63(19) . . ?
N2A C20A H20C 109.3 . . ?
N2A C20A H20D 109.3 . . ?
C7A C20A H20C 109.3 . . ?
C7A C20A H20D 109.3 . . ?
H20C C20A H20D 108.0 . . ?
C22A C21A N2A 120.4(2) . . ?
C26A C21A N2A 122.8(2) . . ?
C26A C21A C22A 116.7(2) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A C21A 121.0(2) . . ?
C23A C22A H22A 119.5 . . ?
C22A C23A H23A 119.4 . . ?
C22A C23A C24A 121.1(2) . . ?
C24A C23A H23A 119.4 . . ?
O5A C24A C23A 115.3(2) . . ?
C25A C24A O5A 125.8(3) . . ?
C25A C24A C23A 118.9(2) . . ?
C24A C25A H25A 119.8 . . ?
C24A C25A C26A 120.4(3) . . ?
C26A C25A H25A 119.8 . . ?
C21A C26A H26A 119.1 . . ?
C25A C26A C21A 121.8(2) . . ?
C25A C26A H26A 119.1 . . ?
O5A C27A H27D 109.5 . . ?
O5A C27A H27E 109.5 . . ?
O5A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 69.8(3) . . . . ?
O1 C2 C3 C8 179.0(3) . . . . ?
O2 C1 C8 C3 179.8(2) . . . . ?
O2 C1 C8 C7 -71.6(3) . . . . ?
O3 C4 C5 C6 35.9(2) . . . . ?
O3 C4 C5 C15 -71.8(2) . . . . ?
O3 C7 C8 C1 -75.0(2) . . . . ?
O3 C7 C8 C3 36.1(2) . . . . ?
O3 C7 C20 N2 -68.6(3) . . . . ?
O4 C15 C16 C17 32.3(3) . . . . ?
O4 C18 C19 N2 62.2(3) . . . . ?
O5 C24 C25 C26 -177.4(2) . . . . ?
N1 C1 C8 C3 -1.9(3) . . . . ?
N1 C1 C8 C7 106.7(2) . . . . ?
N1 C2 C3 C4 -107.6(2) . . . . ?
N1 C2 C3 C8 1.6(3) . . . . ?
N1 C9 C10 C11 176.1(2) . . . . ?
N1 C9 C14 C13 -175.5(3) . . . . ?
N2 C21 C22 C23 -179.0(2) . . . . ?
N2 C21 C26 C25 179.1(2) . . . . ?
C1 N1 C2 O1 179.5(2) . . . . ?
C1 N1 C2 C3 -3.0(3) . . . . ?
C1 N1 C9 C10 63.3(3) . . . . ?
C1 N1 C9 C14 -119.6(3) . . . . ?
C2 N1 C1 O2 -178.6(2) . . . . ?
C2 N1 C1 C8 3.1(3) . . . . ?
C2 N1 C9 C10 -109.3(3) . . . . ?
C2 N1 C9 C14 67.7(3) . . . . ?
C2 C3 C4 O3 76.7(2) . . . . ?
C2 C3 C4 C5 -173.9(2) . . . . ?
C2 C3 C8 C1 0.2(2) . . . . ?
C2 C3 C8 C7 -115.8(2) . . . . ?
C3 C4 C5 C6 -71.1(2) . . . . ?
C3 C4 C5 C15 -178.7(2) . . . . ?
C4 O3 C7 C6 51.6(2) . . . . ?
C4 O3 C7 C8 -58.95(19) . . . . ?
C4 O3 C7 C20 174.89(19) . . . . ?
C4 C3 C8 C1 114.9(2) . . . . ?
C4 C3 C8 C7 -1.2(2) . . . . ?
C4 C5 C6 C7 -3.3(2) . . . . ?
C4 C5 C6 C18 -120.0(2) . . . . ?
C4 C5 C15 O4 71.5(2) . . . . ?
C4 C5 C15 C16 176.7(2) . . . . ?
C5 C6 C7 O3 -29.7(2) . . . . ?
C5 C6 C7 C8 76.1(2) . . . . ?
C5 C6 C7 C20 -152.4(2) . . . . ?
C5 C6 C18 O4 34.6(2) . . . . ?
C5 C6 C18 C17 -70.7(2) . . . . ?
C5 C6 C18 C19 155.2(2) . . . . ?
C5 C15 C16 C17 -73.4(3) . . . . ?
C6 C5 C15 O4 -36.1(2) . . . . ?
C6 C5 C15 C16 69.1(2) . . . . ?
C6 C7 C8 C1 177.05(19) . . . . ?
C6 C7 C8 C3 -71.9(2) . . . . ?
C6 C7 C20 N2 48.9(3) . . . . ?
C6 C18 C19 N2 -52.4(3) . . . . ?
C7 O3 C4 C3 57.96(19) . . . . ?
C7 O3 C4 C5 -54.9(2) . . . . ?
C7 C6 C18 O4 -75.0(2) . . . . ?
C7 C6 C18 C17 179.69(19) . . . . ?
C7 C6 C18 C19 45.6(3) . . . . ?
C8 C3 C4 O3 -34.3(2) . . . . ?
C8 C3 C4 C5 75.0(2) . . . . ?
C8 C7 C20 N2 175.0(2) . . . . ?
C9 N1 C1 O2 8.2(4) . . . . ?
C9 N1 C1 C8 -170.1(2) . . . . ?
C9 N1 C2 O1 -7.1(4) . . . . ?
C9 N1 C2 C3 170.4(2) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C9 C14 C13 1.5(4) . . . . ?
C10 C11 C12 C13 2.5(4) . . . . ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C12 C13 C14 C9 -0.1(5) . . . . ?
C14 C9 C10 C11 -0.9(4) . . . . ?
C15 O4 C18 C6 -57.7(2) . . . . ?
C15 O4 C18 C17 50.8(2) . . . . ?
C15 O4 C18 C19 -179.0(2) . . . . ?
C15 C5 C6 C7 117.5(2) . . . . ?
C15 C5 C6 C18 0.8(2) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 O4 -32.7(3) . . . . ?
C16 C17 C18 C6 73.0(2) . . . . ?
C16 C17 C18 C19 -157.3(2) . . . . ?
C17 C18 C19 N2 -178.6(2) . . . . ?
C18 O4 C15 C5 58.5(2) . . . . ?
C18 O4 C15 C16 -50.5(2) . . . . ?
C18 C6 C7 O3 79.2(2) . . . . ?
C18 C6 C7 C8 -174.94(19) . . . . ?
C18 C6 C7 C20 -43.4(3) . . . . ?
C19 N2 C20 C7 -56.8(3) . . . . ?
C19 N2 C21 C22 64.0(3) . . . . ?
C19 N2 C21 C26 -116.7(3) . . . . ?
C20 N2 C19 C18 58.6(3) . . . . ?
C20 N2 C21 C22 -163.5(2) . . . . ?
C20 N2 C21 C26 15.9(3) . . . . ?
C20 C7 C8 C1 47.8(3) . . . . ?
C20 C7 C8 C3 158.8(2) . . . . ?
C21 N2 C19 C18 -167.8(2) . . . . ?
C21 N2 C20 C7 171.05(19) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C21 C26 C25 -1.5(4) . . . . ?
C22 C23 C24 O5 177.5(2) . . . . ?
C22 C23 C24 C25 -2.5(4) . . . . ?
C23 C24 C25 C26 2.6(4) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C26 C21 C22 C23 1.6(4) . . . . ?
C27 O5 C24 C23 -175.7(2) . . . . ?
C27 O5 C24 C25 4.2(3) . . . . ?
O1A C2A C3A C4A -64.4(3) . . . . ?
O1A C2A C3A C8A -173.7(2) . . . . ?
O2A C1A C8A C3A -174.2(2) . . . . ?
O2A C1A C8A C7A 76.9(3) . . . . ?
O3A C4A C5A C6A -33.6(2) . . . . ?
O3A C4A C5A C15A 73.6(2) . . . . ?
O3A C7A C8A C1A 80.3(2) . . . . ?
O3A C7A C8A C3A -31.8(2) . . . . ?
O3A C7A C20A N2A 67.0(2) . . . . ?
O4A C15A C16A C17A -31.1(2) . . . . ?
O4A C18A C19A N2A -65.0(3) . . . . ?
O5A C24A C25A C26A 179.8(3) . . . . ?
N1A C1A C8A C3A 7.2(2) . . . . ?
N1A C1A C8A C7A -101.7(2) . . . . ?
N1A C2A C3A C4A 114.1(2) . . . . ?
N1A C2A C3A C8A 4.7(3) . . . . ?
N1A C9A C10A C11A 179.4(2) . . . . ?
N1A C9A C14A C13A -179.4(2) . . . . ?
N2A C21A C22A C23A -175.5(2) . . . . ?
N2A C21A C26A C25A 174.9(2) . . . . ?
C1A N1A C2A O1A 178.1(2) . . . . ?
C1A N1A C2A C3A -0.3(3) . . . . ?
C1A N1A C9A C10A -111.4(3) . . . . ?
C1A N1A C9A C14A 67.3(3) . . . . ?
C2A N1A C1A O2A 176.9(2) . . . . ?
C2A N1A C1A C8A -4.5(3) . . . . ?
C2A N1A C9A C10A 64.1(3) . . . . ?
C2A N1A C9A C14A -117.2(3) . . . . ?
C2A C3A C4A O3A -71.7(2) . . . . ?
C2A C3A C4A C5A 179.3(2) . . . . ?
C2A C3A C8A C1A -7.1(2) . . . . ?
C2A C3A C8A C7A 110.3(2) . . . . ?
C3A C4A C5A C6A 72.6(2) . . . . ?
C3A C4A C5A C15A 179.7(2) . . . . ?
C4A O3A C7A C6A -53.19(19) . . . . ?
C4A O3A C7A C8A 57.21(19) . . . . ?
C4A O3A C7A C20A -176.37(18) . . . . ?
C4A C3A C8A C1A -121.5(2) . . . . ?
C4A C3A C8A C7A -4.0(2) . . . . ?
C4A C5A C6A C7A 0.4(2) . . . . ?
C4A C5A C6A C18A 117.19(19) . . . . ?
C4A C5A C15A O4A -69.7(2) . . . . ?
C4A C5A C15A C16A -175.2(2) . . . . ?
C5A C6A C7A O3A 32.7(2) . . . . ?
C5A C6A C7A C8A -74.1(2) . . . . ?
C5A C6A C7A C20A 153.24(19) . . . . ?
C5A C6A C18A O4A -32.7(2) . . . . ?
C5A C6A C18A C17A 72.2(2) . . . . ?
C5A C6A C18A C19A -154.4(2) . . . . ?
C5A C15A C16A C17A 75.0(2) . . . . ?
C6A C5A C15A O4A 37.6(2) . . . . ?
C6A C5A C15A C16A -67.9(2) . . . . ?
C6A C7A C8A C1A -171.8(2) . . . . ?
C6A C7A C8A C3A 76.0(2) . . . . ?
C6A C7A C20A N2A -49.3(3) . . . . ?
C6A C18A C19A N2A 50.4(3) . . . . ?
C7A O3A C4A C3A -59.31(19) . . . . ?
C7A O3A C4A C5A 54.1(2) . . . . ?
C7A C6A C18A O4A 77.4(2) . . . . ?
C7A C6A C18A C17A -177.7(2) . . . . ?
C7A C6A C18A C19A -44.3(3) . . . . ?
C8A C3A C4A O3A 38.7(2) . . . . ?
C8A C3A C4A C5A -70.3(2) . . . . ?
C8A C7A C20A N2A -176.30(19) . . . . ?
C9A N1A C1A O2A -7.1(4) . . . . ?
C9A N1A C1A C8A 171.5(2) . . . . ?
C9A N1A C2A O1A 2.2(4) . . . . ?
C9A N1A C2A C3A -176.3(2) . . . . ?
C9A C10A C11A C12A -0.2(4) . . . . ?
C10A C9A C14A C13A -0.7(4) . . . . ?
C10A C11A C12A C13A -0.4(4) . . . . ?
C11A C12A C13A C14A 0.5(4) . . . . ?
C12A C13A C14A C9A 0.1(4) . . . . ?
C14A C9A C10A C11A 0.8(4) . . . . ?
C15A O4A C18A C6A 56.29(19) . . . . ?
C15A O4A C18A C17A -51.38(19) . . . . ?
C15A O4A C18A C19A 178.10(19) . . . . ?
C15A C5A C6A C7A -119.63(19) . . . . ?
C15A C5A C6A C18A -2.8(2) . . . . ?
C15A C16A C17A C18A -1.8(3) . . . . ?
C16A C17A C18A O4A 34.2(2) . . . . ?
C16A C17A C18A C6A -71.5(2) . . . . ?
C16A C17A C18A C19A 159.6(2) . . . . ?
C17A C18A C19A N2A 175.4(2) . . . . ?
C18A O4A C15A C5A -58.8(2) . . . . ?
C18A O4A C15A C16A 50.3(2) . . . . ?
C18A C6A C7A O3A -76.8(2) . . . . ?
C18A C6A C7A C8A 176.39(19) . . . . ?
C18A C6A C7A C20A 43.7(3) . . . . ?
C19A N2A C20A C7A 56.1(3) . . . . ?
C19A N2A C21A C22A -49.3(3) . . . . ?
C19A N2A C21A C26A 134.8(3) . . . . ?
C20A N2A C19A C18A -57.3(3) . . . . ?
C20A N2A C21A C22A 174.9(2) . . . . ?
C20A N2A C21A C26A -1.1(3) . . . . ?
C20A C7A C8A C1A -41.1(3) . . . . ?
C20A C7A C8A C3A -153.3(2) . . . . ?
C21A N2A C19A C18A 166.3(2) . . . . ?
C21A N2A C20A C7A -167.5(2) . . . . ?
C21A C22A C23A C24A 0.1(4) . . . . ?
C22A C21A C26A C25A -1.2(4) . . . . ?
C22A C23A C24A O5A 179.7(2) . . . . ?
C22A C23A C24A C25A -0.3(4) . . . . ?
C23A C24A C25A C26A -0.2(4) . . . . ?
C24A C25A C26A C21A 1.0(4) . . . . ?
C26A C21A C22A C23A 0.6(4) . . . . ?
C27A O5A C24A C23A -169.5(3) . . . . ?
C27A O5A C24A C25A 10.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
