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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2423502'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H54 N4 O10'
_chemical_formula_weight         798.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.050(3)
_cell_length_b                   8.8300(18)
_cell_length_c                   16.355(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.59(3)
_cell_angle_gamma                90
_cell_volume                     2072.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29068
_cell_measurement_theta_min      1.567
_cell_measurement_theta_max      31.538

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4169
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL26B1'
_diffrn_measurement_device_type  'PAD EIGER X 4M (Dectris)'
_diffrn_measurement_method       phi-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29068
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.567
_diffrn_reflns_theta_max         31.538
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9018
_reflns_number_gt                5547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     0.917
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       BSS
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0984P)²+0.1724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(6)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         9018
_refine_ls_number_parameters     530
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5780(4) 0.4490(6) 0.9017(4) 0.0485(13) Uani 1 1 d . . . . .
H1A H 0.557064 0.527068 0.931908 0.058 Uiso 1 1 calc R U . . .
H1B H 0.646858 0.452882 0.929579 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5488(4) 0.2965(6) 0.9196(4) 0.0494(13) Uani 1 1 d . . . . .
H2 H 0.556381 0.220314 0.878183 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6067(4) 0.2489(7) 1.0176(4) 0.0581(15) Uani 1 1 d . . . . .
H3A H 0.582090 0.154032 1.029173 0.087 Uiso 1 1 calc R U . . .
H3B H 0.604274 0.327889 1.058540 0.087 Uiso 1 1 calc R U . . .
H3C H 0.671444 0.233740 1.028748 0.087 Uiso 1 1 calc R U . . .
C4 C 0.4029(4) 0.1681(6) 0.8759(4) 0.0534(14) Uani 1 1 d . . . . .
H4A H 0.436422 0.093058 0.924560 0.064 Uiso 1 1 calc R U . . .
H4B H 0.399446 0.128687 0.817778 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3066(4) 0.1911(7) 0.8665(4) 0.0521(14) Uani 1 1 d . . . . .
H5A H 0.280741 0.285397 0.831544 0.063 Uiso 1 1 calc R U . . .
H5B H 0.266811 0.106139 0.830412 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3400(4) 0.3332(6) 1.0034(4) 0.0535(14) Uani 1 1 d . . . . .
H6A H 0.329236 0.420798 0.962063 0.064 Uiso 1 1 calc R U . . .
H6B H 0.408094 0.320313 1.040187 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2958(4) 0.3616(7) 1.0648(4) 0.0543(14) Uani 1 1 d . . . . .
H7A H 0.293525 0.266516 1.095825 0.065 Uiso 1 1 calc R U . . .
H7B H 0.332686 0.436825 1.112092 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1545(5) 0.4397(8) 1.0645(5) 0.0647(16) Uani 1 1 d . . . . .
H8A H 0.093604 0.484669 1.025648 0.097 Uiso 1 1 calc R U . . .
H8B H 0.189919 0.507983 1.115629 0.097 Uiso 1 1 calc R U . . .
H8C H 0.145682 0.342275 1.088222 0.097 Uiso 1 1 calc R U . . .
C9 C 0.4819(4) 0.6149(6) 0.7656(3) 0.0421(12) Uani 1 1 d . . . . .
C10 C 0.5078(4) 0.7238(6) 0.7206(4) 0.0477(13) Uani 1 1 d . . . . .
H10 H 0.563647 0.712346 0.714442 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4516(4) 0.8499(6) 0.6844(4) 0.0500(13) Uani 1 1 d . . . . .
H11 H 0.469312 0.924320 0.653230 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3708(4) 0.8692(6) 0.6928(4) 0.0494(13) Uani 1 1 d . . . . .
H12 H 0.332970 0.956092 0.667750 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3452(4) 0.7589(6) 0.7388(4) 0.0480(13) Uani 1 1 d . . . . .
H13 H 0.289455 0.770668 0.744847 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4007(4) 0.6332(6) 0.7753(4) 0.0472(13) Uani 1 1 d . . . . .
H14 H 0.383403 0.559221 0.807020 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5761(4) 0.4102(6) 0.7553(4) 0.0440(12) Uani 1 1 d . . . . .
C16 C 0.6589(4) 0.3133(6) 0.7818(4) 0.0499(13) Uani 1 1 d . . . . .
C17 C 0.6336(4) 0.3004(7) 0.6815(4) 0.0517(14) Uani 1 1 d . . . . .
C18 C 0.5504(4) 0.3893(6) 0.6622(4) 0.0435(12) Uani 1 1 d . . . . .
C19 C 0.4834(4) 0.4434(7) 0.5004(4) 0.0535(14) Uani 1 1 d . . . . .
H19A H 0.430425 0.394491 0.450105 0.080 Uiso 1 1 calc R U . . .
H19B H 0.541476 0.395688 0.507678 0.080 Uiso 1 1 calc R U . . .
H19C H 0.484447 0.551250 0.486656 0.080 Uiso 1 1 calc R U . . .
C20 C 0.3850(3) 0.4265(6) 0.5824(3) 0.0409(11) Uani 1 1 d . . . . .
C21 C 0.3152(4) 0.5209(6) 0.5228(4) 0.0434(12) Uani 1 1 d . . . . .
H21 H 0.327091 0.589139 0.484292 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2275(3) 0.5141(5) 0.5202(3) 0.0405(11) Uani 1 1 d . . . . .
C23 C 0.2098(4) 0.4157(6) 0.5767(3) 0.0427(12) Uani 1 1 d . . . . .
H23 H 0.150012 0.413463 0.575336 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2793(3) 0.3212(6) 0.6345(4) 0.0445(12) Uani 1 1 d . . . . .
H24 H 0.266994 0.253210 0.672820 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3669(4) 0.3237(6) 0.6379(4) 0.0442(12) Uani 1 1 d . . . . .
H25 H 0.414229 0.256673 0.677172 0.053 Uiso 1 1 calc R U . . .
C26 C 0.1785(4) 0.7680(6) 0.4496(4) 0.0533(14) Uani 1 1 d . . . . .
H26A H 0.215154 0.770451 0.415188 0.080 Uiso 1 1 calc R U . . .
H26B H 0.214868 0.812607 0.510228 0.080 Uiso 1 1 calc R U . . .
H26C H 0.120984 0.826206 0.416708 0.080 Uiso 1 1 calc R U . . .
C27 C 0.0645(4) 0.5716(5) 0.4239(4) 0.0421(12) Uani 1 1 d . . . . .
C28 C -0.0183(4) 0.6621(6) 0.4018(4) 0.0485(13) Uani 1 1 d . . . . .
C29 C -0.0746(4) 0.5181(6) 0.3760(4) 0.0478(13) Uani 1 1 d . . . . .
C30 C 0.0125(3) 0.4370(6) 0.3943(3) 0.0422(11) Uani 1 1 d . . . . .
C31 C 0.1174(3) 0.2589(5) 0.3788(3) 0.0408(11) Uani 1 1 d . . . . .
C32 C 0.1753(4) 0.1446(6) 0.4327(4) 0.0445(12) Uani 1 1 d . . . . .
H32 H 0.158995 0.089339 0.473277 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2565(4) 0.1116(6) 0.4271(4) 0.0488(13) Uani 1 1 d . . . . .
H33 H 0.296922 0.034333 0.464256 0.059 Uiso 1 1 calc R U . . .
C34 C 0.2790(4) 0.1927(6) 0.3664(4) 0.0527(14) Uani 1 1 d . . . . .
H34 H 0.334528 0.169546 0.361798 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2214(4) 0.3057(6) 0.3132(4) 0.0496(13) Uani 1 1 d . . . . .
H35 H 0.237897 0.361250 0.272874 0.059 Uiso 1 1 calc R U . . .
C36 C 0.1393(4) 0.3391(6) 0.3179(4) 0.0464(13) Uani 1 1 d . . . . .
H36 H 0.098660 0.415617 0.280177 0.056 Uiso 1 1 calc R U . . .
C37 C -0.0424(4) 0.1797(6) 0.3519(4) 0.0447(12) Uani 1 1 d . . . . .
H37A H -0.096677 0.220125 0.358260 0.054 Uiso 1 1 calc R U . . .
H37B H -0.020928 0.087133 0.389833 0.054 Uiso 1 1 calc R U . . .
C38 C -0.0720(4) 0.1388(6) 0.2533(4) 0.0473(13) Uani 1 1 d . . . . .
H38 H -0.017178 0.096108 0.247520 0.057 Uiso 1 1 calc R U . . .
C39 C -0.1492(4) 0.0228(7) 0.2194(4) 0.0577(15) Uani 1 1 d . . . . .
H39A H -0.204069 0.064876 0.222794 0.087 Uiso 1 1 calc R U . . .
H39B H -0.128381 -0.068183 0.257591 0.087 Uiso 1 1 calc R U . . .
H39C H -0.165208 -0.003508 0.155910 0.087 Uiso 1 1 calc R U . . .
C40 C -0.0980(4) 0.2696(7) 0.1160(4) 0.0539(14) Uani 1 1 d . . . . .
H40A H -0.148698 0.202937 0.074023 0.065 Uiso 1 1 calc R U . . .
H40B H -0.037879 0.227373 0.123341 0.065 Uiso 1 1 calc R U . . .
C41 C -0.1106(4) 0.4239(7) 0.0777(4) 0.0577(15) Uani 1 1 d . . . . .
H41A H -0.119159 0.419433 0.013954 0.069 Uiso 1 1 calc R U . . .
H41B H -0.166955 0.470411 0.077241 0.069 Uiso 1 1 calc R U . . .
C42 C -0.0351(5) 0.6613(7) 0.0989(5) 0.0669(18) Uani 1 1 d . . . . .
H42A H -0.094317 0.709968 0.089569 0.080 Uiso 1 1 calc R U . . .
H42B H -0.032603 0.659166 0.039537 0.080 Uiso 1 1 calc R U . . .
C43 C 0.0450(5) 0.7484(7) 0.1668(4) 0.0660(17) Uani 1 1 d . . . . .
H43A H 0.040082 0.757363 0.224819 0.079 Uiso 1 1 calc R U . . .
H43B H 0.104153 0.696004 0.179563 0.079 Uiso 1 1 calc R U . . .
C44 C 0.1214(5) 0.9815(8) 0.1851(5) 0.0701(18) Uani 1 1 d . . . . .
H44A H 0.178655 0.928718 0.194179 0.105 Uiso 1 1 calc R U . . .
H44B H 0.122026 0.999204 0.244515 0.105 Uiso 1 1 calc R U . . .
H44C H 0.117802 1.078775 0.154822 0.105 Uiso 1 1 calc R U . . .
N1 N 0.5402(3) 0.4857(4) 0.8036(3) 0.0419(10) Uani 1 1 d . . . . .
N2 N 0.4744(3) 0.4269(5) 0.5846(3) 0.0449(10) Uani 1 1 d . . . . .
N3 N 0.1553(3) 0.6114(4) 0.4596(3) 0.0434(10) Uani 1 1 d . . . . .
N4 N 0.0330(3) 0.2930(4) 0.3858(3) 0.0413(10) Uani 1 1 d . . . . .
O1 O 0.4517(2) 0.3083(4) 0.8980(3) 0.0503(9) Uani 1 1 d . . . . .
O2 O 0.3012(3) 0.2005(4) 0.9511(3) 0.0546(10) Uani 1 1 d . . . . .
O3 O 0.2047(3) 0.4167(5) 1.0117(3) 0.0576(10) Uani 1 1 d . . . . .
O4 O 0.7174(3) 0.2605(5) 0.8537(3) 0.0629(11) Uani 1 1 d . . . . .
O5 O 0.6679(3) 0.2411(5) 0.6359(3) 0.0633(11) Uani 1 1 d . . . . .
O6 O -0.0350(3) 0.7977(4) 0.4015(3) 0.0575(10) Uani 1 1 d . . . . .
O7 O -0.1556(3) 0.4823(4) 0.3555(3) 0.0566(10) Uani 1 1 d . . . . .
O8 O -0.0992(3) 0.2763(4) 0.2029(2) 0.0502(9) Uani 1 1 d . . . . .
O9 O -0.0309(3) 0.5134(4) 0.1318(3) 0.0588(11) Uani 1 1 d . . . . .
O10 O 0.0437(3) 0.8922(5) 0.1302(3) 0.0759(14) Uani 1 1 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
C1 N1 1.476(7) . ?
C1 C2 1.497(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.440(6) . ?
C2 C3 1.508(8) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O1 1.423(6) . ?
C4 C5 1.497(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O2 1.428(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O2 1.420(7) . ?
C6 C7 1.488(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O3 1.411(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.436(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.385(7) . ?
C9 C14 1.390(8) . ?
C9 N1 1.429(6) . ?
C10 C11 1.388(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N1 1.345(7) . ?
C15 C18 1.399(7) . ?
C15 C16 1.473(7) . ?
C16 O4 1.222(6) . ?
C16 C17 1.506(8) . ?
C17 O5 1.225(7) . ?
C17 C18 1.457(7) . ?
C18 N2 1.350(7) . ?
C19 N2 1.455(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.387(7) . ?
C20 C25 1.403(7) . ?
C20 N2 1.420(7) . ?
C21 C22 1.391(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(7) . ?
C22 N3 1.426(6) . ?
C23 C24 1.376(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 N3 1.460(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.352(7) . ?
C27 C30 1.409(7) . ?
C27 C28 1.451(7) . ?
C28 O6 1.227(6) . ?
C28 C29 1.507(8) . ?
C29 O7 1.229(6) . ?
C29 C30 1.477(7) . ?
C30 N4 1.336(6) . ?
C31 C32 1.387(7) . ?
C31 C36 1.389(7) . ?
C31 N4 1.443(6) . ?
C32 C33 1.379(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N4 1.474(6) . ?
C37 C38 1.506(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O8 1.422(6) . ?
C38 C39 1.508(8) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O8 1.432(7) . ?
C40 C41 1.475(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O9 1.425(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O9 1.403(7) . ?
C42 C43 1.484(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O10 1.400(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O10 1.408(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 113.5(4) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O1 C2 C1 106.6(4) . . ?
O1 C2 C3 111.4(5) . . ?
C1 C2 C3 111.1(5) . . ?
O1 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C5 109.6(4) . . ?
O1 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
O1 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
O2 C5 C4 114.6(5) . . ?
O2 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
O2 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
O2 C6 C7 109.4(5) . . ?
O2 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
O2 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
O3 C7 C6 108.5(5) . . ?
O3 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
O3 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 120.0(5) . . ?
C10 C9 N1 119.4(5) . . ?
C14 C9 N1 120.6(5) . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 118.9(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
N1 C15 C18 135.1(5) . . ?
N1 C15 C16 133.0(5) . . ?
C18 C15 C16 91.8(4) . . ?
O4 C16 C15 135.1(5) . . ?
O4 C16 C17 137.3(5) . . ?
C15 C16 C17 87.5(4) . . ?
O5 C17 C18 135.7(5) . . ?
O5 C17 C16 136.0(5) . . ?
C18 C17 C16 88.2(4) . . ?
N2 C18 C15 133.9(5) . . ?
N2 C18 C17 133.7(5) . . ?
C15 C18 C17 92.3(4) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.6(5) . . ?
C21 C20 N2 120.4(5) . . ?
C25 C20 N2 119.0(5) . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 N3 119.7(5) . . ?
C21 C22 N3 119.4(5) . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 119.1(5) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C30 136.6(5) . . ?
N3 C27 C28 130.9(5) . . ?
C30 C27 C28 92.5(4) . . ?
O6 C28 C27 135.5(5) . . ?
O6 C28 C29 136.0(5) . . ?
C27 C28 C29 88.4(4) . . ?
O7 C29 C30 136.0(5) . . ?
O7 C29 C28 136.2(5) . . ?
C30 C29 C28 87.6(4) . . ?
N4 C30 C27 134.7(5) . . ?
N4 C30 C29 134.1(5) . . ?
C27 C30 C29 91.3(4) . . ?
C32 C31 C36 121.0(5) . . ?
C32 C31 N4 119.1(5) . . ?
C36 C31 N4 119.9(5) . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 119.5(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 118.9(5) . . ?
C35 C36 H36 120.6 . . ?
C31 C36 H36 120.6 . . ?
N4 C37 C38 112.3(4) . . ?
N4 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N4 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O8 C38 C37 106.5(4) . . ?
O8 C38 C39 112.2(4) . . ?
C37 C38 C39 111.7(5) . . ?
O8 C38 H38 108.8 . . ?
C37 C38 H38 108.8 . . ?
C39 C38 H38 108.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 C41 108.8(5) . . ?
O8 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
O8 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O9 C41 C40 109.5(5) . . ?
O9 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
O9 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
O9 C42 C43 108.6(5) . . ?
O9 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
O9 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
O10 C43 C42 107.9(5) . . ?
O10 C43 H43A 110.1 . . ?
C42 C43 H43A 110.1 . . ?
O10 C43 H43B 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
O10 C44 H44A 109.5 . . ?
O10 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O10 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C15 N1 C9 120.7(4) . . ?
C15 N1 C1 117.0(4) . . ?
C9 N1 C1 121.2(4) . . ?
C18 N2 C20 120.0(4) . . ?
C18 N2 C19 119.0(4) . . ?
C20 N2 C19 120.3(4) . . ?
C27 N3 C22 121.8(4) . . ?
C27 N3 C26 118.5(4) . . ?
C22 N3 C26 118.7(4) . . ?
C30 N4 C31 119.5(4) . . ?
C30 N4 C37 119.1(4) . . ?
C31 N4 C37 118.0(4) . . ?
C4 O1 C2 114.3(4) . . ?
C6 O2 C5 115.5(4) . . ?
C7 O3 C8 112.6(5) . . ?
C38 O8 C40 113.8(4) . . ?
C42 O9 C41 113.7(4) . . ?
C43 O10 C44 113.3(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
N1 C1 C2 O1 -72.2(6) . . . . ?
N1 C1 C2 C3 166.2(5) . . . . ?
O1 C4 C5 O2 -78.5(6) . . . . ?
O2 C6 C7 O3 -74.0(6) . . . . ?
C14 C9 C10 C11 -0.8(8) . . . . ?
N1 C9 C10 C11 -179.5(5) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C10 C11 C12 C13 0.0(8) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C12 C13 C14 C9 -0.7(8) . . . . ?
C10 C9 C14 C13 1.0(7) . . . . ?
N1 C9 C14 C13 179.6(4) . . . . ?
N1 C15 C16 O4 6.6(11) . . . . ?
C18 C15 C16 O4 -172.3(7) . . . . ?
N1 C15 C16 C17 -177.6(6) . . . . ?
C18 C15 C16 C17 3.5(4) . . . . ?
O4 C16 C17 O5 -7.7(13) . . . . ?
C15 C16 C17 O5 176.7(7) . . . . ?
O4 C16 C17 C18 172.3(8) . . . . ?
C15 C16 C17 C18 -3.4(4) . . . . ?
N1 C15 C18 N2 -6.9(11) . . . . ?
C16 C15 C18 N2 172.0(6) . . . . ?
N1 C15 C18 C17 177.5(6) . . . . ?
C16 C15 C18 C17 -3.6(4) . . . . ?
O5 C17 C18 N2 7.9(12) . . . . ?
C16 C17 C18 N2 -172.1(6) . . . . ?
O5 C17 C18 C15 -176.5(7) . . . . ?
C16 C17 C18 C15 3.5(4) . . . . ?
C25 C20 C21 C22 1.3(8) . . . . ?
N2 C20 C21 C22 177.9(4) . . . . ?
C20 C21 C22 C23 0.5(8) . . . . ?
C20 C21 C22 N3 179.6(4) . . . . ?
C21 C22 C23 C24 -1.4(7) . . . . ?
N3 C22 C23 C24 179.5(5) . . . . ?
C22 C23 C24 C25 0.5(8) . . . . ?
C23 C24 C25 C20 1.2(8) . . . . ?
C21 C20 C25 C24 -2.1(8) . . . . ?
N2 C20 C25 C24 -178.8(5) . . . . ?
N3 C27 C28 O6 5.8(11) . . . . ?
C30 C27 C28 O6 -174.2(7) . . . . ?
N3 C27 C28 C29 -176.2(6) . . . . ?
C30 C27 C28 C29 3.7(4) . . . . ?
O6 C28 C29 O7 -10.4(13) . . . . ?
C27 C28 C29 O7 171.7(7) . . . . ?
O6 C28 C29 C30 174.4(7) . . . . ?
C27 C28 C29 C30 -3.6(4) . . . . ?
N3 C27 C30 N4 -4.0(11) . . . . ?
C28 C27 C30 N4 176.1(6) . . . . ?
N3 C27 C30 C29 176.2(6) . . . . ?
C28 C27 C30 C29 -3.8(4) . . . . ?
O7 C29 C30 N4 8.5(12) . . . . ?
C28 C29 C30 N4 -176.2(6) . . . . ?
O7 C29 C30 C27 -171.6(7) . . . . ?
C28 C29 C30 C27 3.7(4) . . . . ?
C36 C31 C32 C33 1.1(7) . . . . ?
N4 C31 C32 C33 -179.5(5) . . . . ?
C31 C32 C33 C34 -0.7(8) . . . . ?
C32 C33 C34 C35 0.7(8) . . . . ?
C33 C34 C35 C36 -1.1(8) . . . . ?
C34 C35 C36 C31 1.4(8) . . . . ?
C32 C31 C36 C35 -1.5(7) . . . . ?
N4 C31 C36 C35 179.2(5) . . . . ?
N4 C37 C38 O8 -57.1(6) . . . . ?
N4 C37 C38 C39 -180.0(5) . . . . ?
O8 C40 C41 O9 67.6(6) . . . . ?
O9 C42 C43 O10 175.8(6) . . . . ?
C18 C15 N1 C9 -26.0(9) . . . . ?
C16 C15 N1 C9 155.6(6) . . . . ?
C18 C15 N1 C1 165.9(6) . . . . ?
C16 C15 N1 C1 -12.6(8) . . . . ?
C10 C9 N1 C15 -45.0(7) . . . . ?
C14 C9 N1 C15 136.3(5) . . . . ?
C10 C9 N1 C1 122.7(5) . . . . ?
C14 C9 N1 C1 -56.0(6) . . . . ?
C2 C1 N1 C15 -71.6(6) . . . . ?
C2 C1 N1 C9 120.3(5) . . . . ?
C15 C18 N2 C20 -34.2(9) . . . . ?
C17 C18 N2 C20 139.6(6) . . . . ?
C15 C18 N2 C19 155.6(6) . . . . ?
C17 C18 N2 C19 -30.5(9) . . . . ?
C21 C20 N2 C18 152.3(5) . . . . ?
C25 C20 N2 C18 -31.0(7) . . . . ?
C21 C20 N2 C19 -37.7(7) . . . . ?
C25 C20 N2 C19 139.0(5) . . . . ?
C30 C27 N3 C22 -34.6(9) . . . . ?
C28 C27 N3 C22 145.3(6) . . . . ?
C30 C27 N3 C26 157.1(6) . . . . ?
C28 C27 N3 C26 -23.0(9) . . . . ?
C23 C22 N3 C27 -30.0(7) . . . . ?
C21 C22 N3 C27 150.9(5) . . . . ?
C23 C22 N3 C26 138.3(5) . . . . ?
C21 C22 N3 C26 -40.9(7) . . . . ?
C27 C30 N4 C31 -21.7(9) . . . . ?
C29 C30 N4 C31 158.1(6) . . . . ?
C27 C30 N4 C37 179.6(6) . . . . ?
C29 C30 N4 C37 -0.5(9) . . . . ?
C32 C31 N4 C30 132.4(5) . . . . ?
C36 C31 N4 C30 -48.2(7) . . . . ?
C32 C31 N4 C37 -68.7(6) . . . . ?
C36 C31 N4 C37 110.7(5) . . . . ?
C38 C37 N4 C30 102.9(5) . . . . ?
C38 C37 N4 C31 -56.1(6) . . . . ?
C5 C4 O1 C2 172.8(4) . . . . ?
C1 C2 O1 C4 156.4(5) . . . . ?
C3 C2 O1 C4 -82.2(6) . . . . ?
C7 C6 O2 C5 155.7(5) . . . . ?
C4 C5 O2 C6 69.7(6) . . . . ?
C6 C7 O3 C8 176.8(5) . . . . ?
C37 C38 O8 C40 159.2(5) . . . . ?
C39 C38 O8 C40 -78.3(6) . . . . ?
C41 C40 O8 C38 -169.9(5) . . . . ?
C43 C42 O9 C41 172.7(6) . . . . ?
C40 C41 O9 C42 178.1(6) . . . . ?
C42 C43 O10 C44 -174.7(6) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.064

