# Supplementary Information (SI) for Polymer Chemistry.
# 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_oligoC
_database_code_depnum_ccdc_archive 'CCDC 2454850'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2025-05-28 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;

# start Validation Reply Form


_vrf_THETM01_oligoC              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: the crystals were weakly diffraction. A cutoff was applied at 1 \%A 
resolution during the integration.
;
_vrf_PLAT029_oligoC              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.749 Why?  
RESPONSE: 3D-ED data.On the total of 26 diffraction dataset only 7 were 
usable for data integration. Each one spanned a limited range due to radiation damage, so
that the completeness of the dataset is not optimal.
;
_audit_creation_date             2025-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H38 N4 O9'
_chemical_formula_sum            'C20 H38 N4 O9'
_chemical_formula_weight         478.54
_chemical_absolute_configuration .
_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 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   5.759
_cell_length_b                   10.709
_cell_length_c                   38.068
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2347.6
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      0.830
_cell_measurement_theta_min      0.079
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1786
_diffrn_reflns_av_unetI/netI     0.4050
_diffrn_reflns_Laue_measured_fraction_full 0.749
_diffrn_reflns_Laue_measured_fraction_max 0.749
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8442
_diffrn_reflns_point_group_measured_fraction_full 0.776
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_theta_full        0.830
_diffrn_reflns_theta_max         0.830
_diffrn_reflns_theta_min         0.079
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.749
_diffrn_measured_fraction_theta_max 0.749
_diffrn_measurement_device_type  
'tecnai G2 sphera equipped with an ASI cheetah detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0285
_diffrn_source                   ?
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    0.817
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                911
_reflns_number_total             2001
_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  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       73(21)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.1245
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2771
_refine_ls_wR_factor_ref         0.2955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-C2
 1.42 with sigma of 0.02
 C4-C3
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C18) = Uanis(C26) = Uanis(C4)
Uanis(N5) = Uanis(N12) = Uanis(N19) = Uanis(N27)
Uanis(C25) = Uanis(C10) = Uanis(C3) = Uanis(C17)
Uanis(O8) = Uanis(O15) = Uanis(O22) = Uanis(O30)
Uanis(C20) = Uanis(C13) = Uanis(C6) = Uanis(C28)
4. Rigid body (RIGU) restrains
 O1, O7, O8, O14, O15, O21, O22, O29, O30, N5, N12, N19, N27, C2, C3, C4, C6,
 C9, C10, C11, C13, C16, C17, C18, C20, C24, C25, C26, C28, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C25(H25)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B), C16(H16A,H16B), C24(H24A,H24B)
5.c Me refined with riding coordinates:
 C4(H4A,H4B,H4C)
5.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N12(H12), N19(H19), N27(H27)
5.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
5.f Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 -0.826(3) 0.545(3) 0.0768(9) 0.080(10) Uani 1 1 d D . . . .
H1 H -0.771283 0.566080 0.096334 0.120 Uiso 1 1 calc R U . . .
O7 O -0.554(3) 0.5145(16) 0.1298(9) 0.042(7) Uani 1 1 d . . . . .
O8 O -0.194(3) 0.4574(15) 0.1289(9) 0.029(2) Uani 1 1 d . . . . .
O14 O -0.044(3) 0.4466(15) 0.2334(8) 0.028(5) Uani 1 1 d . . . . .
O15 O 0.277(3) 0.5515(15) 0.2205(9) 0.029(2) Uani 1 1 d . . . . .
O21 O 0.395(3) 0.5619(17) 0.3284(9) 0.038(6) Uani 1 1 d . . . . .
O22 O 0.729(3) 0.4604(15) 0.3213(9) 0.029(2) Uani 1 1 d . . . . .
O29 O 0.985(3) 0.441(2) 0.4334(10) 0.047(6) Uani 1 1 d . . . . .
O30 O 1.252(2) 0.5703(15) 0.4115(8) 0.029(2) Uani 1 1 d . . . . .
N5 N -0.309(3) 0.5687(15) 0.0859(8) 0.024(2) Uani 1 1 d . . . . .
H5 H -0.167829 0.557293 0.077497 0.029 Uiso 1 1 calc R U . . .
N12 N 0.142(3) 0.4198(15) 0.1858(9) 0.024(2) Uani 1 1 d . . . . .
H12 H 0.270853 0.437904 0.174540 0.029 Uiso 1 1 calc R U . . .
N19 N 0.614(3) 0.5788(15) 0.2806(9) 0.024(2) Uani 1 1 d . . . . .
H19 H 0.739022 0.551715 0.269780 0.029 Uiso 1 1 calc R U . . .
N27 N 1.080(3) 0.4327(15) 0.3753(9) 0.024(2) Uani 1 1 d . . . . .
H27 H 1.183503 0.454809 0.359425 0.029 Uiso 1 1 calc R U . . .
C2 C -0.665(3) 0.578(2) 0.0493(9) 0.051(7) Uani 1 1 d D . . . .
H2A H -0.740641 0.633546 0.031991 0.061 Uiso 1 1 calc R U . . .
H2B H -0.610356 0.501925 0.036929 0.061 Uiso 1 1 calc R U . . .
C3 C -0.460(3) 0.6448(17) 0.0670(8) 0.024(3) Uani 1 1 d D . . . .
H3 H -0.514451 0.717099 0.081463 0.029 Uiso 1 1 calc R U . . .
C4 C -0.317(3) 0.6899(17) 0.0341(8) 0.032(3) Uani 1 1 d D . . . .
H4A H -0.413729 0.744358 0.019521 0.048 Uiso 1 1 calc R U . . .
H4B H -0.179515 0.736239 0.042031 0.048 Uiso 1 1 calc R U . . .
H4C H -0.267485 0.617314 0.020328 0.048 Uiso 1 1 calc R U . . .
C6 C -0.361(3) 0.5147(17) 0.1147(10) 0.025(2) Uani 1 1 d . . . . .
C9 C -0.232(3) 0.3789(16) 0.1590(9) 0.026(5) Uani 1 1 d . . . . .
H9A H -0.341709 0.311321 0.152879 0.031 Uiso 1 1 calc R U . . .
H9B H -0.300569 0.428708 0.178267 0.031 Uiso 1 1 calc R U . . .
C10 C -0.013(3) 0.3251(17) 0.1706(9) 0.024(3) Uani 1 1 d . . . . .
H10 H -0.053293 0.266852 0.190208 0.029 Uiso 1 1 calc R U . . .
C11 C 0.087(3) 0.2520(17) 0.1446(9) 0.032(3) Uani 1 1 d . . . . .
H11A H 0.095300 0.299678 0.122710 0.048 Uiso 1 1 calc R U . . .
H11B H -0.007422 0.176963 0.140990 0.048 Uiso 1 1 calc R U . . .
H11C H 0.243821 0.227685 0.151904 0.048 Uiso 1 1 calc R U . . .
C13 C 0.102(3) 0.4739(17) 0.2128(10) 0.025(2) Uani 1 1 d . . . . .
C16 C 0.247(3) 0.6178(16) 0.2517(9) 0.024(5) Uani 1 1 d . . . . .
H16A H 0.184603 0.561811 0.270056 0.029 Uiso 1 1 calc R U . . .
H16B H 0.135411 0.686681 0.247990 0.029 Uiso 1 1 calc R U . . .
C17 C 0.475(3) 0.6695(18) 0.2632(9) 0.024(3) Uani 1 1 d . . . . .
H17 H 0.440578 0.736237 0.280851 0.029 Uiso 1 1 calc R U . . .
C18 C 0.598(3) 0.7298(17) 0.2341(9) 0.032(3) Uani 1 1 d . . . . .
H18A H 0.736554 0.772287 0.243129 0.048 Uiso 1 1 calc R U . . .
H18B H 0.495466 0.790997 0.222894 0.048 Uiso 1 1 calc R U . . .
H18C H 0.644304 0.666619 0.216881 0.048 Uiso 1 1 calc R U . . .
C20 C 0.569(3) 0.5365(17) 0.3093(10) 0.025(2) Uani 1 1 d . . . . .
C24 C 0.695(3) 0.3994(18) 0.3533(10) 0.032(5) Uani 1 1 d . . . . .
H24A H 0.577938 0.332582 0.350268 0.039 Uiso 1 1 calc R U . . .
H24B H 0.634113 0.459599 0.370799 0.039 Uiso 1 1 calc R U . . .
C25 C 0.914(3) 0.3441(16) 0.3667(9) 0.024(3) Uani 1 1 d . . . . .
H25 H 0.878456 0.293676 0.388086 0.029 Uiso 1 1 calc R U . . .
C26 C 1.015(3) 0.2549(16) 0.3378(9) 0.032(3) Uani 1 1 d . . . . .
H26A H 0.891594 0.200772 0.328844 0.048 Uiso 1 1 calc R U . . .
H26B H 1.138840 0.203425 0.348021 0.048 Uiso 1 1 calc R U . . .
H26C H 1.079113 0.304698 0.318457 0.048 Uiso 1 1 calc R U . . .
C28 C 1.087(3) 0.4844(18) 0.4065(10) 0.025(2) Uani 1 1 d . . . . .
C31 C 1.333(4) 0.6257(18) 0.4434(10) 0.037(5) Uani 1 1 d . . . . .
C32 C 1.506(3) 0.7130(16) 0.4330(10) 0.041(7) Uani 1 1 d . . . . .
H32A H 1.652609 0.668809 0.428649 0.061 Uiso 1 1 calc R U . . .
H32B H 1.529140 0.774399 0.451804 0.061 Uiso 1 1 calc R U . . .
H32C H 1.456938 0.755787 0.411548 0.061 Uiso 1 1 calc R U . . .
C33 C 1.431(4) 0.541(2) 0.4698(10) 0.057(7) Uani 1 1 d . . . . .
H33A H 1.306540 0.509087 0.484897 0.085 Uiso 1 1 calc R U . . .
H33B H 1.544633 0.586110 0.484178 0.085 Uiso 1 1 calc R U . . .
H33C H 1.508051 0.470754 0.458032 0.085 Uiso 1 1 calc R U . . .
C34 C 1.111(4) 0.695(2) 0.4598(11) 0.064(8) Uani 1 1 d . . . . .
H34A H 1.059482 0.761550 0.443816 0.096 Uiso 1 1 calc R U . . .
H34B H 1.153271 0.732261 0.482521 0.096 Uiso 1 1 calc R U . . .
H34C H 0.984946 0.635166 0.463211 0.096 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 H1 0.8400 . ?
O1 C2 1.44(2) . ?
O7 C6 1.25(3) . ?
O8 C6 1.26(3) . ?
O8 C9 1.44(4) . ?
O14 C13 1.19(3) . ?
O15 C13 1.34(3) . ?
O15 C16 1.39(4) . ?
O21 C20 1.27(4) . ?
O22 C20 1.31(3) . ?
O22 C24 1.40(4) . ?
O29 C28 1.27(4) . ?
O30 C28 1.33(3) . ?
O30 C31 1.43(4) . ?
N5 H5 0.8800 . ?
N5 C3 1.40(3) . ?
N5 C6 1.27(4) . ?
N12 H12 0.8800 . ?
N12 C10 1.47(3) . ?
N12 C13 1.20(4) . ?
N19 H19 0.8800 . ?
N19 C17 1.42(3) . ?
N19 C20 1.21(4) . ?
N27 H27 0.8800 . ?
N27 C25 1.39(2) . ?
N27 C28 1.31(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.54(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.58(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.45(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.39(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.49(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.46(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.48(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.57(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.42(3) . ?
C31 C33 1.47(4) . ?
C31 C34 1.61(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C2 O1 H1 109.5 . . ?
C6 O8 C9 121(2) . . ?
C13 O15 C16 114(2) . . ?
C20 O22 C24 120(2) . . ?
C28 O30 C31 130(3) . . ?
C3 N5 H5 117.9 . . ?
C6 N5 H5 117.9 . . ?
C6 N5 C3 124(2) . . ?
C10 N12 H12 118.2 . . ?
C13 N12 H12 118.2 . . ?
C13 N12 C10 124(2) . . ?
C17 N19 H19 118.0 . . ?
C20 N19 H19 118.0 . . ?
C20 N19 C17 124(2) . . ?
C25 N27 H27 119.2 . . ?
C28 N27 H27 119.1 . . ?
C28 N27 C25 122(3) . . ?
O1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
O1 C2 C3 107(2) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
N5 C3 C2 115.7(16) . . ?
N5 C3 H3 111.3 . . ?
N5 C3 C4 105.1(17) . . ?
C2 C3 H3 111.3 . . ?
C2 C3 C4 101(2) . . ?
C4 C3 H3 111.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O7 C6 O8 118(3) . . ?
O7 C6 N5 127(3) . . ?
O8 C6 N5 114(2) . . ?
O8 C9 H9A 109.6 . . ?
O8 C9 H9B 109.6 . . ?
O8 C9 C10 110(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N12 C10 H10 106.0 . . ?
C9 C10 N12 111.8(15) . . ?
C9 C10 H10 106.0 . . ?
C11 C10 N12 114.7(18) . . ?
C11 C10 C9 112(3) . . ?
C11 C10 H10 106.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O14 C13 O15 123(3) . . ?
O14 C13 N12 126(2) . . ?
N12 C13 O15 110(3) . . ?
O15 C16 H16A 109.8 . . ?
O15 C16 H16B 109.8 . . ?
O15 C16 C17 109(2) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
N19 C17 C16 112.2(16) . . ?
N19 C17 H17 106.8 . . ?
N19 C17 C18 112.4(18) . . ?
C16 C17 H17 106.8 . . ?
C18 C17 C16 111(3) . . ?
C18 C17 H17 106.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O21 C20 O22 119(3) . . ?
N19 C20 O21 127(3) . . ?
N19 C20 O22 114(3) . . ?
O22 C24 H24A 109.4 . . ?
O22 C24 H24B 109.4 . . ?
O22 C24 C25 111(2) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N27 C25 C24 113.3(16) . . ?
N27 C25 H25 108.6 . . ?
N27 C25 C26 109.1(18) . . ?
C24 C25 H25 108.6 . . ?
C24 C25 C26 109(2) . . ?
C26 C25 H25 108.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O29 C28 O30 118(3) . . ?
O29 C28 N27 124(2) . . ?
N27 C28 O30 116(3) . . ?
O30 C31 C33 117(2) . . ?
O30 C31 C34 105(2) . . ?
C32 C31 O30 106(3) . . ?
C32 C31 C33 109(2) . . ?
C32 C31 C34 111.1(17) . . ?
C33 C31 C34 109(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 N5 74(3) . . . . ?
O1 C2 C3 C4 -173(2) . . . . ?
O8 C9 C10 N12 69(3) . . . . ?
O8 C9 C10 C11 -61(2) . . . . ?
O15 C16 C17 N19 -80(3) . . . . ?
O15 C16 C17 C18 47(2) . . . . ?
O22 C24 C25 N27 66(4) . . . . ?
O22 C24 C25 C26 -56(2) . . . . ?
C3 N5 C6 O7 4(5) . . . . ?
C3 N5 C6 O8 -175(2) . . . . ?
C6 O8 C9 C10 -179(2) . . . . ?
C6 N5 C3 C2 -70(4) . . . . ?
C6 N5 C3 C4 180(2) . . . . ?
C9 O8 C6 O7 9(4) . . . . ?
C9 O8 C6 N5 -172(2) . . . . ?
C10 N12 C13 O14 12(4) . . . . ?
C10 N12 C13 O15 178.2(19) . . . . ?
C13 O15 C16 C17 162.8(18) . . . . ?
C13 N12 C10 C9 67(4) . . . . ?
C13 N12 C10 C11 -165(3) . . . . ?
C16 O15 C13 O14 -13(3) . . . . ?
C16 O15 C13 N12 -179(2) . . . . ?
C17 N19 C20 O21 2(4) . . . . ?
C17 N19 C20 O22 -176(2) . . . . ?
C20 O22 C24 C25 -165.6(19) . . . . ?
C20 N19 C17 C16 -70(4) . . . . ?
C20 N19 C17 C18 164(3) . . . . ?
C24 O22 C20 O21 6(3) . . . . ?
C24 O22 C20 N19 -176(2) . . . . ?
C25 N27 C28 O29 17(3) . . . . ?
C25 N27 C28 O30 -178.7(16) . . . . ?
C28 O30 C31 C32 -178.9(18) . . . . ?
C28 O30 C31 C33 60(3) . . . . ?
C28 O30 C31 C34 -61(3) . . . . ?
C28 N27 C25 C24 87(3) . . . . ?
C28 N27 C25 C26 -152(2) . . . . ?
C31 O30 C28 O29 -1(3) . . . . ?
C31 O30 C28 N27 -167(2) . . . . ?

_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_WD_Boc-SRSS-250final
_database_code_depnum_ccdc_archive 'CCDC 2454372'
loop_
_audit_author_name
_audit_author_address
'Wojciech Dudziak'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H38 N4 O9'
_chemical_formula_sum            'C20 H38 N4 O9'
_chemical_formula_weight         478.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   5.8915(13)
_cell_length_b                   11.084(9)
_cell_length_c                   19.509(1)
_cell_angle_alpha                81.81(4)
_cell_angle_beta                 86.81(4)
_cell_angle_gamma                89.58(3)
_cell_volume                     1259(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    5357
_cell_measurement_theta_min      2.2640
_cell_measurement_theta_max      70.2030

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             502
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.833
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_T_min  0.75356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            14329
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         67.989
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_point_group_measured_fraction_full 0.706
_reflns_number_total             6454
_reflns_number_gt                4987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.425
_reflns_Friedel_fraction_max     0.420
_reflns_Friedel_fraction_full    0.421

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2009)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1478P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.1(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6454
_refine_ls_number_parameters     647
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1915
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_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
OB1A O 1.1845(8) 0.6189(4) 0.8161(2) 0.0497(11) Uani 1 1 d . . . . .
OB2A O 0.9023(10) 0.7285(6) 0.8619(3) 0.0756(17) Uani 1 1 d . . . . .
O11A O 0.6861(8) 0.7756(4) 0.6376(2) 0.0467(11) Uani 1 1 d . . . . .
O12A O 0.3618(8) 0.6616(5) 0.6516(2) 0.0516(11) Uani 1 1 d . . . . .
O21A O 0.2773(8) 0.7212(4) 0.4396(2) 0.0489(11) Uani 1 1 d . . . . .
O22A O -0.0511(8) 0.8203(5) 0.4649(2) 0.0497(11) Uani 1 1 d . . . . .
O31A O -0.1554(9) 0.8763(5) 0.2530(3) 0.0609(14) Uani 1 1 d . . . . .
O32A O -0.5055(11) 0.7945(7) 0.2589(3) 0.089(2) Uani 1 1 d . . . . .
N1A N 1.0130(10) 0.7617(5) 0.7478(3) 0.0466(13) Uani 1 1 d . . . . .
H1A H 1.103739 0.737462 0.715817 0.056 Uiso 1 1 calc R U . . .
N2A N 0.5921(9) 0.6715(5) 0.5541(3) 0.0431(12) Uani 1 1 d . . . . .
H2A H 0.710754 0.706409 0.531273 0.052 Uiso 1 1 calc R U . . .
N3A N 0.1597(9) 0.8749(5) 0.3651(3) 0.0416(12) Uani 1 1 d . . . . .
H3A H 0.282032 0.859911 0.340639 0.050 Uiso 1 1 calc R U . . .
N4A N -0.2636(13) 0.7861(7) 0.1673(4) 0.073(2) Uani 1 1 d . . . . .
H4A H -0.126331 0.805481 0.150947 0.087 Uiso 1 1 calc R U . . .
CB1A C 1.2330(13) 0.5387(7) 0.8795(4) 0.0547(17) Uani 1 1 d . . . . .
CB2A C 1.4172(15) 0.4571(9) 0.8564(5) 0.074(2) Uani 1 1 d . . . . .
HB2A H 1.361003 0.411569 0.821940 0.110 Uiso 1 1 calc R U . . .
HB2B H 1.463309 0.400883 0.895949 0.110 Uiso 1 1 calc R U . . .
HB2C H 1.546679 0.506079 0.836409 0.110 Uiso 1 1 calc R U . . .
CB3A C 1.321(2) 0.6114(11) 0.9313(5) 0.095(4) Uani 1 1 d . . . . .
HB3A H 1.449198 0.660378 0.910338 0.142 Uiso 1 1 calc R U . . .
HB3B H 1.369370 0.556576 0.971142 0.142 Uiso 1 1 calc R U . . .
HB3C H 1.201737 0.664276 0.946118 0.142 Uiso 1 1 calc R U . . .
CB4A C 1.0244(17) 0.4621(11) 0.9065(6) 0.103(4) Uani 1 1 d . . . . .
HB4A H 0.909316 0.513495 0.925068 0.154 Uiso 1 1 calc R U . . .
HB4B H 1.066860 0.398126 0.942846 0.154 Uiso 1 1 calc R U . . .
HB4C H 0.964304 0.425848 0.868891 0.154 Uiso 1 1 calc R U . . .
CB5A C 1.0207(11) 0.7061(7) 0.8129(4) 0.0484(16) Uani 1 1 d . . . . .
C11A C 0.8560(12) 0.8626(6) 0.7286(4) 0.0496(16) Uani 1 1 d . . . . .
H11A H 0.816298 0.900388 0.770748 0.060 Uiso 1 1 calc R U . . .
C12A C 0.9633(16) 0.9581(8) 0.6756(5) 0.072(2) Uani 1 1 d . . . . .
H12A H 1.007455 0.922823 0.634077 0.108 Uiso 1 1 calc R U . . .
H12B H 1.096746 0.990102 0.693744 0.108 Uiso 1 1 calc R U . . .
H12C H 0.855539 1.023533 0.664306 0.108 Uiso 1 1 calc R U . . .
C13A C 0.6372(11) 0.8157(7) 0.7037(3) 0.0507(16) Uani 1 1 d . . . . .
H13A H 0.576494 0.747788 0.737291 0.061 Uiso 1 1 calc R U . . .
H13B H 0.523162 0.880705 0.699368 0.061 Uiso 1 1 calc R U . . .
C14A C 0.5325(10) 0.6992(6) 0.6165(3) 0.0404(14) Uani 1 1 d . . . . .
C21A C 0.4630(10) 0.5840(6) 0.5230(3) 0.0419(14) Uani 1 1 d . . . . .
H21A H 0.433019 0.512463 0.558910 0.050 Uiso 1 1 calc R U . . .
C22A C 0.6042(13) 0.5411(7) 0.4647(4) 0.0558(18) Uani 1 1 d . . . . .
H22A H 0.519604 0.480963 0.444981 0.084 Uiso 1 1 calc R U . . .
H22B H 0.743674 0.504925 0.482257 0.084 Uiso 1 1 calc R U . . .
H22C H 0.640547 0.609870 0.429232 0.084 Uiso 1 1 calc R U . . .
C23A C 0.2340(11) 0.6344(7) 0.5002(3) 0.0480(16) Uani 1 1 d . . . . .
H23A H 0.136916 0.568615 0.489883 0.058 Uiso 1 1 calc R U . . .
H23B H 0.156804 0.673643 0.536977 0.058 Uiso 1 1 calc R U . . .
C24A C 0.1135(10) 0.8080(6) 0.4248(3) 0.0379(13) Uani 1 1 d . . . . .
C31A C 0.0108(11) 0.9745(7) 0.3383(4) 0.0476(15) Uani 1 1 d . . . . .
H31A H -0.027788 1.022323 0.376517 0.057 Uiso 1 1 calc R U . . .
C32A C 0.1388(14) 1.0583(7) 0.2805(4) 0.0600(19) Uani 1 1 d . . . . .
H32A H 0.176183 1.014156 0.241908 0.090 Uiso 1 1 calc R U . . .
H32B H 0.277580 1.086380 0.297680 0.090 Uiso 1 1 calc R U . . .
H32C H 0.044158 1.127861 0.265189 0.090 Uiso 1 1 calc R U . . .
C33A C -0.2102(12) 0.9283(7) 0.3150(4) 0.0515(16) Uani 1 1 d . . . . .
H33A H -0.279049 0.866734 0.351012 0.062 Uiso 1 1 calc R U . . .
H33B H -0.318078 0.995629 0.305738 0.062 Uiso 1 1 calc R U . . .
C34A C -0.3254(12) 0.8190(7) 0.2284(4) 0.0550(17) Uani 1 1 d . . . . .
C41A C -0.401(2) 0.7208(11) 0.1247(5) 0.103(4) Uani 1 1 d D . . . .
HDAA H -0.446044 0.643813 0.154471 0.123 Uiso 0.54(2) 1 calc R U P A 2
HDBA H -0.505265 0.657548 0.149695 0.123 Uiso 0.46(2) 1 calc R U P A 1
C43A C -0.240(3) 0.6814(19) 0.0637(8) 0.137(5) Uani 1 1 d D . . . .
HDCA H -0.095306 0.648781 0.080766 0.164 Uiso 0.54(2) 1 calc R U P A 2
HDDA H -0.313236 0.620609 0.040416 0.164 Uiso 0.54(2) 1 calc R U P A 2
HDEA H -0.308057 0.610915 0.047515 0.164 Uiso 0.46(2) 1 calc R U P A 1
HDFA H -0.234245 0.748254 0.024906 0.164 Uiso 0.46(2) 1 calc R U P A 1
OD1A O -0.208(4) 0.794(2) 0.0188(15) 0.190(12) Uani 0.54(2) 1 d D . P A 2
HDGA H -0.096776 0.774607 -0.025489 0.285 Uiso 0.54(2) 1 d R U P A 2
CD1A C -0.626(3) 0.787(2) 0.1070(12) 0.115(9) Uani 0.54(2) 1 d D . P A 2
HDHA H -0.595110 0.871442 0.088913 0.173 Uiso 0.54(2) 1 calc R U P A 2
HDIA H -0.726007 0.782097 0.148470 0.173 Uiso 0.54(2) 1 calc R U P A 2
HDJA H -0.698573 0.747999 0.072308 0.173 Uiso 0.54(2) 1 calc R U P A 2
OD2A O -0.016(4) 0.651(2) 0.0811(12) 0.155(11) Uani 0.46(2) 1 d D . P A 1
HDKA H 0.030615 0.594766 0.060368 0.233 Uiso 0.46(2) 1 calc R U P A 1
CD2A C -0.511(12) 0.824(4) 0.076(2) 0.27(4) Uani 0.46(2) 1 d D . P A 1
HDLA H -0.460118 0.804266 0.030846 0.408 Uiso 0.46(2) 1 d R U P A 1
HDMA H -0.430978 0.895836 0.085116 0.408 Uiso 0.46(2) 1 d R U P A 1
HDNA H -0.673088 0.839856 0.077026 0.408 Uiso 0.46(2) 1 d R U P A 1
OB1B O -0.2059(8) 0.2787(5) 0.1739(2) 0.0531(12) Uani 1 1 d . . . . .
OB2B O 0.0612(9) 0.4178(5) 0.1264(3) 0.0629(14) Uani 1 1 d . . . . .
O11B O 0.2949(7) 0.3457(5) 0.3519(2) 0.0492(11) Uani 1 1 d . . . . .
O12B O 0.6211(8) 0.2381(4) 0.3374(2) 0.0483(10) Uani 1 1 d . . . . .
O21B O 0.7091(7) 0.1953(5) 0.5496(2) 0.0449(11) Uani 1 1 d . . . . .
O22B O 1.0336(8) 0.3037(4) 0.5239(2) 0.0463(10) Uani 1 1 d . . . . .
O31B O 1.1418(8) 0.2532(5) 0.7353(2) 0.0536(12) Uani 1 1 d . . . . .
O32B O 1.5020(10) 0.1822(6) 0.7320(3) 0.0807(19) Uani 1 1 d . . . . .
N1B N -0.0346(9) 0.3880(5) 0.2413(3) 0.0471(13) Uani 1 1 d . . . . .
H1B H -0.124508 0.347850 0.273328 0.057 Uiso 1 1 calc R U . . .
N2B N 0.3894(9) 0.2007(5) 0.4354(3) 0.0375(11) Uani 1 1 d . . . . .
H2B H 0.269760 0.224296 0.458114 0.045 Uiso 1 1 calc R U . . .
N3B N 0.8244(9) 0.3095(5) 0.6247(3) 0.0416(12) Uani 1 1 d . . . . .
H3B H 0.703404 0.282591 0.649609 0.050 Uiso 1 1 calc R U . . .
N4B N 1.2543(13) 0.1199(6) 0.8216(3) 0.0636(17) Uani 1 1 d . . . . .
H4B H 1.114826 0.124583 0.838137 0.076 Uiso 1 1 calc R U . . .
CB1B C -0.2611(12) 0.2366(7) 0.1083(4) 0.0538(17) Uani 1 1 d . . . . .
CB2B C -0.0478(15) 0.1826(10) 0.0748(5) 0.083(3) Uani 1 1 d . . . . .
HB2D H 0.062040 0.246973 0.059648 0.124 Uiso 1 1 calc R U . . .
HB2E H -0.089712 0.145396 0.035220 0.124 Uiso 1 1 calc R U . . .
HB2F H 0.018446 0.121453 0.108464 0.124 Uiso 1 1 calc R U . . .
CB3B C -0.4400(15) 0.1401(9) 0.1336(5) 0.075(2) Uani 1 1 d . . . . .
HB3D H -0.373994 0.075858 0.165459 0.112 Uiso 1 1 calc R U . . .
HB3E H -0.493912 0.106152 0.094354 0.112 Uiso 1 1 calc R U . . .
HB3F H -0.566216 0.176739 0.157239 0.112 Uiso 1 1 calc R U . . .
CB4B C -0.3586(15) 0.3394(9) 0.0605(4) 0.072(2) Uani 1 1 d . . . . .
HB4D H -0.478501 0.378671 0.085354 0.108 Uiso 1 1 calc R U . . .
HB4E H -0.420466 0.307837 0.021565 0.108 Uiso 1 1 calc R U . . .
HB4F H -0.239988 0.398157 0.043696 0.108 Uiso 1 1 calc R U . . .
CB5B C -0.0464(11) 0.3667(7) 0.1760(3) 0.0460(15) Uani 1 1 d . . . . .
C11B C 0.1237(12) 0.4763(6) 0.2610(4) 0.0494(16) Uani 1 1 d . . . . .
H11B H 0.162220 0.535412 0.219020 0.059 Uiso 1 1 calc R U . . .
C12B C 0.0067(15) 0.5482(8) 0.3152(5) 0.071(2) Uani 1 1 d . . . . .
H12D H -0.128847 0.587472 0.296571 0.107 Uiso 1 1 calc R U . . .
H12E H 0.110242 0.609508 0.326024 0.107 Uiso 1 1 calc R U . . .
H12F H -0.035072 0.492742 0.357005 0.107 Uiso 1 1 calc R U . . .
C13B C 0.3440(12) 0.4187(7) 0.2854(3) 0.0517(16) Uani 1 1 d . . . . .
H13C H 0.407077 0.367533 0.251949 0.062 Uiso 1 1 calc R U . . .
H13D H 0.455382 0.482024 0.289713 0.062 Uiso 1 1 calc R U . . .
C14B C 0.4497(11) 0.2587(6) 0.3731(3) 0.0417(14) Uani 1 1 d . . . . .
C21B C 0.5237(10) 0.0962(6) 0.4667(3) 0.0388(13) Uani 1 1 d . . . . .
H21B H 0.555759 0.042924 0.430620 0.047 Uiso 1 1 calc R U . . .
C22B C 0.3830(13) 0.0227(7) 0.5257(4) 0.0544(17) Uani 1 1 d . . . . .
H22D H 0.352782 0.071785 0.562534 0.082 Uiso 1 1 calc R U . . .
H22E H 0.466179 -0.049912 0.543332 0.082 Uiso 1 1 calc R U . . .
H22F H 0.240282 -0.000612 0.508755 0.082 Uiso 1 1 calc R U . . .
C23B C 0.7492(11) 0.1358(7) 0.4891(3) 0.0467(16) Uani 1 1 d . . . . .
H23C H 0.847553 0.064715 0.499945 0.056 Uiso 1 1 calc R U . . .
H23D H 0.825185 0.191913 0.451658 0.056 Uiso 1 1 calc R U . . .
C24B C 0.8709(10) 0.2712(6) 0.5634(3) 0.0390(13) Uani 1 1 d . . . . .
C31B C 0.9741(11) 0.3960(6) 0.6503(4) 0.0445(14) Uani 1 1 d . . . . .
H31B H 1.013268 0.461256 0.611412 0.053 Uiso 1 1 calc R U . . .
C32B C 0.8470(14) 0.4537(6) 0.7062(4) 0.0578(19) Uani 1 1 d . . . . .
H32D H 0.714145 0.495646 0.687399 0.087 Uiso 1 1 calc R U . . .
H32E H 0.945091 0.511592 0.723015 0.087 Uiso 1 1 calc R U . . .
H32F H 0.799628 0.391075 0.744105 0.087 Uiso 1 1 calc R U . . .
C33B C 1.1952(11) 0.3358(7) 0.6741(4) 0.0498(16) Uani 1 1 d . . . . .
H33C H 1.264586 0.292172 0.637925 0.060 Uiso 1 1 calc R U . . .
H33D H 1.302897 0.397565 0.683546 0.060 Uiso 1 1 calc R U . . .
C34B C 1.3159(12) 0.1836(7) 0.7609(4) 0.0531(17) Uani 1 1 d . . . . .
C41B C 1.418(2) 0.0410(8) 0.8620(4) 0.094(3) Uani 1 1 d D . . . .
HDAB H 1.511879 0.010670 0.824440 0.113 Uiso 0.54(2) 1 calc R U P A 2
HDBB H 1.556093 0.024486 0.833647 0.113 Uiso 0.46(2) 1 calc R U P A 1
C43B C 1.297(3) -0.0767(12) 0.8962(10) 0.189(8) Uani 1 1 d D . . . .
HDCB H 1.215201 -0.117323 0.863610 0.227 Uiso 0.54(2) 1 calc R U P A 2
HDDB H 1.398338 -0.134245 0.922604 0.227 Uiso 0.54(2) 1 calc R U P A 2
HDEB H 1.304023 -0.135639 0.863167 0.227 Uiso 0.46(2) 1 calc R U P A 1
HDFB H 1.380637 -0.111624 0.936464 0.227 Uiso 0.46(2) 1 calc R U P A 1
OD1B O 1.152(6) -0.011(2) 0.9391(16) 0.196(14) Uani 0.54(2) 1 d D U P A 2
HDGB H 1.020468 -0.054918 0.944479 0.294 Uiso 0.54(2) 1 d R U P A 2
CD1B C 1.598(7) 0.107(2) 0.897(2) 0.23(3) Uani 0.54(2) 1 d D U P A 2
HDHB H 1.624361 0.188214 0.872656 0.343 Uiso 0.54(2) 1 d R U P A 2
HDIB H 1.741421 0.063434 0.901266 0.343 Uiso 0.54(2) 1 d R U P A 2
HDJB H 1.530761 0.112154 0.943377 0.343 Uiso 0.54(2) 1 d R U P A 2
OD2B O 1.064(4) -0.061(3) 0.9185(17) 0.193(17) Uani 0.46(2) 1 d D U P A 1
HDKB H 0.980115 -0.064444 0.885993 0.290 Uiso 0.46(2) 1 d R U P A 1
CD2B C 1.468(8) 0.111(5) 0.918(3) 0.17(2) Uani 0.46(2) 1 d . . P A 1
HDLB H 1.568557 0.179463 0.901809 0.253 Uiso 0.46(2) 1 d R U P A 1
HDMB H 1.533127 0.059963 0.956390 0.253 Uiso 0.46(2) 1 d R U P A 1
HDNB H 1.321307 0.141613 0.933249 0.253 Uiso 0.46(2) 1 d R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
OB1A CB5A 1.358(8) . ?
OB1A CB1A 1.457(8) . ?
OB2A CB5A 1.206(8) . ?
O11A C14A 1.363(8) . ?
O11A C13A 1.437(8) . ?
O12A C14A 1.225(8) . ?
O21A C24A 1.371(8) . ?
O21A C23A 1.426(8) . ?
O22A C24A 1.231(8) . ?
O31A C34A 1.336(9) . ?
O31A C33A 1.433(8) . ?
O32A C34A 1.201(9) . ?
N1A CB5A 1.332(9) . ?
N1A C11A 1.466(8) . ?
N1A H1A 0.8700 . ?
N2A C14A 1.325(8) . ?
N2A C21A 1.455(9) . ?
N2A H2A 0.8700 . ?
N3A C24A 1.305(8) . ?
N3A C31A 1.460(9) . ?
N3A H3A 0.8700 . ?
N4A C34A 1.325(10) . ?
N4A C41A 1.459(12) . ?
N4A H4A 0.8700 . ?
CB1A CB3A 1.495(13) . ?
CB1A CB2A 1.499(11) . ?
CB1A CB4A 1.525(12) . ?
CB2A HB2A 0.9700 . ?
CB2A HB2B 0.9700 . ?
CB2A HB2C 0.9700 . ?
CB3A HB3A 0.9700 . ?
CB3A HB3B 0.9700 . ?
CB3A HB3C 0.9700 . ?
CB4A HB4A 0.9700 . ?
CB4A HB4B 0.9700 . ?
CB4A HB4C 0.9700 . ?
C11A C12A 1.489(10) . ?
C11A C13A 1.523(10) . ?
C11A H11A 0.9900 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A H12C 0.9700 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C21A C22A 1.502(10) . ?
C21A C23A 1.522(9) . ?
C21A H21A 0.9900 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A H22C 0.9700 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C31A C33A 1.519(10) . ?
C31A C32A 1.524(10) . ?
C31A H31A 0.9900 . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A H32C 0.9700 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C41A CD1A 1.540(4) . ?
C41A CD2A 1.540(3) . ?
C41A C43A 1.590(17) . ?
C41A HDAA 0.9900 . ?
C41A HDBA 0.9900 . ?
C43A OD2A 1.408(12) . ?
C43A OD1A 1.425(12) . ?
C43A HDCA 0.9800 . ?
C43A HDDA 0.9800 . ?
C43A HDEA 0.9800 . ?
C43A HDFA 0.9800 . ?
OD1A HDGA 1.1004 . ?
CD1A HDHA 0.9700 . ?
CD1A HDIA 0.9700 . ?
CD1A HDJA 0.9700 . ?
OD2A HDKA 0.8300 . ?
CD2A HDLA 0.9701 . ?
CD2A HDMA 0.9703 . ?
CD2A HDNA 0.9702 . ?
OB1B CB5B 1.365(8) . ?
OB1B CB1B 1.477(8) . ?
OB2B CB5B 1.200(8) . ?
O11B C14B 1.359(8) . ?
O11B C13B 1.444(8) . ?
O12B C14B 1.233(8) . ?
O21B C24B 1.339(8) . ?
O21B C23B 1.439(7) . ?
O22B C24B 1.219(7) . ?
O31B C34B 1.353(9) . ?
O31B C33B 1.420(8) . ?
O32B C34B 1.205(9) . ?
N1B CB5B 1.334(8) . ?
N1B C11B 1.462(8) . ?
N1B H1B 0.8700 . ?
N2B C14B 1.323(8) . ?
N2B C21B 1.476(8) . ?
N2B H2B 0.8700 . ?
N3B C24B 1.338(8) . ?
N3B C31B 1.466(8) . ?
N3B H3B 0.8700 . ?
N4B C34B 1.324(9) . ?
N4B C41B 1.480(11) . ?
N4B H4B 0.8700 . ?
CB1B CB4B 1.498(11) . ?
CB1B CB3B 1.518(11) . ?
CB1B CB2B 1.541(12) . ?
CB2B HB2D 0.9700 . ?
CB2B HB2E 0.9700 . ?
CB2B HB2F 0.9700 . ?
CB3B HB3D 0.9700 . ?
CB3B HB3E 0.9700 . ?
CB3B HB3F 0.9700 . ?
CB4B HB4D 0.9700 . ?
CB4B HB4E 0.9700 . ?
CB4B HB4F 0.9700 . ?
C11B C13B 1.512(10) . ?
C11B C12B 1.542(11) . ?
C11B H11B 0.9900 . ?
C12B H12D 0.9700 . ?
C12B H12E 0.9700 . ?
C12B H12F 0.9700 . ?
C13B H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C21B C23B 1.509(9) . ?
C21B C22B 1.521(9) . ?
C21B H21B 0.9900 . ?
C22B H22D 0.9700 . ?
C22B H22E 0.9700 . ?
C22B H22F 0.9700 . ?
C23B H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C31B C32B 1.502(10) . ?
C31B C33B 1.524(10) . ?
C31B H31B 0.9900 . ?
C32B H32D 0.9700 . ?
C32B H32E 0.9700 . ?
C32B H32F 0.9700 . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C41B CD2B 1.47(4) . ?
C41B C43B 1.538(3) . ?
C41B CD1B 1.539(3) . ?
C41B HDAB 0.9900 . ?
C41B HDBB 0.9900 . ?
C43B OD1B 1.430(11) . ?
C43B OD2B 1.439(12) . ?
C43B HDCB 0.9800 . ?
C43B HDDB 0.9800 . ?
C43B HDEB 0.9800 . ?
C43B HDFB 0.9800 . ?
OD1B HDGB 0.9082 . ?
CD1B HDHB 0.9701 . ?
CD1B HDIB 0.9701 . ?
CD1B HDJB 0.9702 . ?
OD2B HDKB 0.8300 . ?
CD2B HDLB 0.9702 . ?
CD2B HDMB 0.9700 . ?
CD2B HDNB 0.9702 . ?

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
CB5A OB1A CB1A 123.6(5) . . ?
C14A O11A C13A 117.0(5) . . ?
C24A O21A C23A 116.5(5) . . ?
C34A O31A C33A 115.8(6) . . ?
CB5A N1A C11A 121.9(6) . . ?
CB5A N1A H1A 119.0 . . ?
C11A N1A H1A 119.0 . . ?
C14A N2A C21A 121.3(5) . . ?
C14A N2A H2A 119.3 . . ?
C21A N2A H2A 119.3 . . ?
C24A N3A C31A 121.5(5) . . ?
C24A N3A H3A 119.3 . . ?
C31A N3A H3A 119.3 . . ?
C34A N4A C41A 126.9(8) . . ?
C34A N4A H4A 116.5 . . ?
C41A N4A H4A 116.5 . . ?
OB1A CB1A CB3A 110.0(7) . . ?
OB1A CB1A CB2A 103.6(6) . . ?
CB3A CB1A CB2A 109.6(7) . . ?
OB1A CB1A CB4A 110.3(6) . . ?
CB3A CB1A CB4A 113.6(8) . . ?
CB2A CB1A CB4A 109.2(8) . . ?
CB1A CB2A HB2A 109.5 . . ?
CB1A CB2A HB2B 109.5 . . ?
HB2A CB2A HB2B 109.5 . . ?
CB1A CB2A HB2C 109.5 . . ?
HB2A CB2A HB2C 109.5 . . ?
HB2B CB2A HB2C 109.5 . . ?
CB1A CB3A HB3A 109.5 . . ?
CB1A CB3A HB3B 109.5 . . ?
HB3A CB3A HB3B 109.5 . . ?
CB1A CB3A HB3C 109.5 . . ?
HB3A CB3A HB3C 109.5 . . ?
HB3B CB3A HB3C 109.5 . . ?
CB1A CB4A HB4A 109.5 . . ?
CB1A CB4A HB4B 109.5 . . ?
HB4A CB4A HB4B 109.5 . . ?
CB1A CB4A HB4C 109.5 . . ?
HB4A CB4A HB4C 109.5 . . ?
HB4B CB4A HB4C 109.5 . . ?
OB2A CB5A N1A 126.1(7) . . ?
OB2A CB5A OB1A 124.4(6) . . ?
N1A CB5A OB1A 109.5(6) . . ?
N1A C11A C12A 111.6(6) . . ?
N1A C11A C13A 110.6(6) . . ?
C12A C11A C13A 111.0(6) . . ?
N1A C11A H11A 107.8 . . ?
C12A C11A H11A 107.8 . . ?
C13A C11A H11A 107.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
O11A C13A C11A 108.7(5) . . ?
O11A C13A H13A 109.9 . . ?
C11A C13A H13A 109.9 . . ?
O11A C13A H13B 109.9 . . ?
C11A C13A H13B 109.9 . . ?
H13A C13A H13B 108.3 . . ?
O12A C14A N2A 125.1(6) . . ?
O12A C14A O11A 123.5(6) . . ?
N2A C14A O11A 111.5(5) . . ?
N2A C21A C22A 109.6(5) . . ?
N2A C21A C23A 112.2(6) . . ?
C22A C21A C23A 112.3(5) . . ?
N2A C21A H21A 107.5 . . ?
C22A C21A H21A 107.5 . . ?
C23A C21A H21A 107.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O21A C23A C21A 107.1(5) . . ?
O21A C23A H23A 110.3 . . ?
C21A C23A H23A 110.3 . . ?
O21A C23A H23B 110.3 . . ?
C21A C23A H23B 110.3 . . ?
H23A C23A H23B 108.5 . . ?
O22A C24A N3A 126.0(6) . . ?
O22A C24A O21A 122.6(6) . . ?
N3A C24A O21A 111.4(5) . . ?
N3A C31A C33A 112.1(6) . . ?
N3A C31A C32A 109.4(5) . . ?
C33A C31A C32A 112.1(6) . . ?
N3A C31A H31A 107.7 . . ?
C33A C31A H31A 107.7 . . ?
C32A C31A H31A 107.7 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
O31A C33A C31A 107.0(6) . . ?
O31A C33A H33A 110.3 . . ?
C31A C33A H33A 110.3 . . ?
O31A C33A H33B 110.3 . . ?
C31A C33A H33B 110.3 . . ?
H33A C33A H33B 108.6 . . ?
O32A C34A N4A 124.3(7) . . ?
O32A C34A O31A 124.8(7) . . ?
N4A C34A O31A 110.8(7) . . ?
N4A C41A CD1A 112.6(11) . . ?
N4A C41A CD2A 103(2) . . ?
N4A C41A C43A 108.0(10) . . ?
CD1A C41A C43A 119.1(13) . . ?
CD2A C41A C43A 93(2) . . ?
N4A C41A HDAA 105.4 . . ?
CD1A C41A HDAA 105.4 . . ?
C43A C41A HDAA 105.4 . . ?
N4A C41A HDBA 116.6 . . ?
CD2A C41A HDBA 116.6 . . ?
C43A C41A HDBA 116.6 . . ?
OD2A C43A C41A 115.3(15) . . ?
OD1A C43A C41A 102(2) . . ?
OD1A C43A HDCA 111.4 . . ?
C41A C43A HDCA 111.4 . . ?
OD1A C43A HDDA 111.4 . . ?
C41A C43A HDDA 111.4 . . ?
HDCA C43A HDDA 109.2 . . ?
OD2A C43A HDEA 108.5 . . ?
C41A C43A HDEA 108.5 . . ?
OD2A C43A HDFA 108.5 . . ?
C41A C43A HDFA 108.5 . . ?
HDEA C43A HDFA 107.5 . . ?
C43A OD1A HDGA 106.7 . . ?
C41A CD1A HDHA 109.5 . . ?
C41A CD1A HDIA 109.5 . . ?
HDHA CD1A HDIA 109.5 . . ?
C41A CD1A HDJA 109.5 . . ?
HDHA CD1A HDJA 109.5 . . ?
HDIA CD1A HDJA 109.5 . . ?
C43A OD2A HDKA 109.5 . . ?
C41A CD2A HDLA 101.6 . . ?
C41A CD2A HDMA 102.8 . . ?
HDLA CD2A HDMA 109.5 . . ?
C41A CD2A HDNA 123.3 . . ?
HDLA CD2A HDNA 109.5 . . ?
HDMA CD2A HDNA 109.5 . . ?
CB5B OB1B CB1B 121.9(5) . . ?
C14B O11B C13B 116.8(5) . . ?
C24B O21B C23B 117.0(5) . . ?
C34B O31B C33B 115.8(5) . . ?
CB5B N1B C11B 122.5(5) . . ?
CB5B N1B H1B 118.8 . . ?
C11B N1B H1B 118.8 . . ?
C14B N2B C21B 120.4(5) . . ?
C14B N2B H2B 119.8 . . ?
C21B N2B H2B 119.8 . . ?
C24B N3B C31B 121.0(5) . . ?
C24B N3B H3B 119.5 . . ?
C31B N3B H3B 119.5 . . ?
C34B N4B C41B 121.4(8) . . ?
C34B N4B H4B 119.3 . . ?
C41B N4B H4B 119.3 . . ?
OB1B CB1B CB4B 110.1(6) . . ?
OB1B CB1B CB3B 101.4(6) . . ?
CB4B CB1B CB3B 111.0(7) . . ?
OB1B CB1B CB2B 110.0(6) . . ?
CB4B CB1B CB2B 111.7(7) . . ?
CB3B CB1B CB2B 112.1(8) . . ?
CB1B CB2B HB2D 109.5 . . ?
CB1B CB2B HB2E 109.5 . . ?
HB2D CB2B HB2E 109.5 . . ?
CB1B CB2B HB2F 109.5 . . ?
HB2D CB2B HB2F 109.5 . . ?
HB2E CB2B HB2F 109.5 . . ?
CB1B CB3B HB3D 109.5 . . ?
CB1B CB3B HB3E 109.5 . . ?
HB3D CB3B HB3E 109.5 . . ?
CB1B CB3B HB3F 109.5 . . ?
HB3D CB3B HB3F 109.5 . . ?
HB3E CB3B HB3F 109.5 . . ?
CB1B CB4B HB4D 109.5 . . ?
CB1B CB4B HB4E 109.5 . . ?
HB4D CB4B HB4E 109.5 . . ?
CB1B CB4B HB4F 109.5 . . ?
HB4D CB4B HB4F 109.5 . . ?
HB4E CB4B HB4F 109.5 . . ?
OB2B CB5B N1B 126.1(7) . . ?
OB2B CB5B OB1B 124.9(6) . . ?
N1B CB5B OB1B 109.0(5) . . ?
N1B C11B C13B 112.8(6) . . ?
N1B C11B C12B 110.1(6) . . ?
C13B C11B C12B 112.0(6) . . ?
N1B C11B H11B 107.2 . . ?
C13B C11B H11B 107.2 . . ?
C12B C11B H11B 107.2 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O11B C13B C11B 107.7(5) . . ?
O11B C13B H13C 110.2 . . ?
C11B C13B H13C 110.2 . . ?
O11B C13B H13D 110.2 . . ?
C11B C13B H13D 110.2 . . ?
H13C C13B H13D 108.5 . . ?
O12B C14B N2B 125.9(6) . . ?
O12B C14B O11B 123.0(6) . . ?
N2B C14B O11B 111.1(5) . . ?
N2B C21B C23B 111.9(5) . . ?
N2B C21B C22B 109.6(5) . . ?
C23B C21B C22B 112.5(5) . . ?
N2B C21B H21B 107.5 . . ?
C23B C21B H21B 107.5 . . ?
C22B C21B H21B 107.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O21B C23B C21B 108.7(5) . . ?
O21B C23B H23C 110.0 . . ?
C21B C23B H23C 110.0 . . ?
O21B C23B H23D 110.0 . . ?
C21B C23B H23D 110.0 . . ?
H23C C23B H23D 108.3 . . ?
O22B C24B N3B 125.1(6) . . ?
O22B C24B O21B 124.0(6) . . ?
N3B C24B O21B 110.8(5) . . ?
N3B C31B C32B 109.2(5) . . ?
N3B C31B C33B 111.6(6) . . ?
C32B C31B C33B 112.9(6) . . ?
N3B C31B H31B 107.7 . . ?
C32B C31B H31B 107.7 . . ?
C33B C31B H31B 107.7 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O31B C33B C31B 107.5(5) . . ?
O31B C33B H33C 110.2 . . ?
C31B C33B H33C 110.2 . . ?
O31B C33B H33D 110.2 . . ?
C31B C33B H33D 110.2 . . ?
H33C C33B H33D 108.5 . . ?
O32B C34B N4B 125.3(7) . . ?
O32B C34B O31B 123.9(7) . . ?
N4B C34B O31B 110.8(6) . . ?
CD2B C41B N4B 103.0(19) . . ?
CD2B C41B C43B 107(2) . . ?
N4B C41B C43B 109.4(10) . . ?
N4B C41B CD1B 116.2(12) . . ?
C43B C41B CD1B 123.5(17) . . ?
N4B C41B HDAB 101.1 . . ?
C43B C41B HDAB 101.1 . . ?
CD1B C41B HDAB 101.1 . . ?
CD2B C41B HDBB 112.3 . . ?
N4B C41B HDBB 112.3 . . ?
C43B C41B HDBB 112.3 . . ?
OD1B C43B C41B 91.9(15) . . ?
OD2B C43B C41B 114.4(15) . . ?
OD1B C43B HDCB 113.3 . . ?
C41B C43B HDCB 113.3 . . ?
OD1B C43B HDDB 113.3 . . ?
C41B C43B HDDB 113.3 . . ?
HDCB C43B HDDB 110.6 . . ?
OD2B C43B HDEB 108.7 . . ?
C41B C43B HDEB 108.7 . . ?
OD2B C43B HDFB 108.7 . . ?
C41B C43B HDFB 108.7 . . ?
HDEB C43B HDFB 107.6 . . ?
C43B OD1B HDGB 103.9 . . ?
C41B CD1B HDHB 110.1 . . ?
C41B CD1B HDIB 113.6 . . ?
HDHB CD1B HDIB 109.5 . . ?
C41B CD1B HDJB 104.6 . . ?
HDHB CD1B HDJB 109.5 . . ?
HDIB CD1B HDJB 109.5 . . ?
C43B OD2B HDKB 110.2 . . ?
C41B CD2B HDLB 112.1 . . ?
C41B CD2B HDMB 111.3 . . ?
HDLB CD2B HDMB 109.5 . . ?
C41B CD2B HDNB 104.9 . . ?
HDLB CD2B HDNB 109.5 . . ?
HDMB CD2B HDNB 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
CB5A OB1A CB1A CB3A -65.0(9) . . . . ?
CB5A OB1A CB1A CB2A 177.9(7) . . . . ?
CB5A OB1A CB1A CB4A 61.1(10) . . . . ?
C11A N1A CB5A OB2A 1.6(11) . . . . ?
C11A N1A CB5A OB1A -178.3(5) . . . . ?
CB1A OB1A CB5A OB2A 1.9(11) . . . . ?
CB1A OB1A CB5A N1A -178.2(6) . . . . ?
CB5A N1A C11A C12A 141.8(7) . . . . ?
CB5A N1A C11A C13A -94.1(7) . . . . ?
C14A O11A C13A C11A 161.3(5) . . . . ?
N1A C11A C13A O11A -70.1(7) . . . . ?
C12A C11A C13A O11A 54.3(8) . . . . ?
C21A N2A C14A O12A -4.6(10) . . . . ?
C21A N2A C14A O11A 175.3(5) . . . . ?
C13A O11A C14A O12A -2.0(9) . . . . ?
C13A O11A C14A N2A 178.1(5) . . . . ?
C14A N2A C21A C22A -162.3(6) . . . . ?
C14A N2A C21A C23A 72.1(7) . . . . ?
C24A O21A C23A C21A -157.0(5) . . . . ?
N2A C21A C23A O21A 73.4(7) . . . . ?
C22A C21A C23A O21A -50.7(8) . . . . ?
C31A N3A C24A O22A -1.1(10) . . . . ?
C31A N3A C24A O21A -179.4(5) . . . . ?
C23A O21A C24A O22A 7.7(9) . . . . ?
C23A O21A C24A N3A -173.8(5) . . . . ?
C24A N3A C31A C33A -71.9(8) . . . . ?
C24A N3A C31A C32A 163.1(6) . . . . ?
C34A O31A C33A C31A 173.3(6) . . . . ?
N3A C31A C33A O31A -70.8(7) . . . . ?
C32A C31A C33A O31A 52.7(8) . . . . ?
C41A N4A C34A O32A 3.2(15) . . . . ?
C41A N4A C34A O31A 179.4(9) . . . . ?
C33A O31A C34A O32A -10.6(12) . . . . ?
C33A O31A C34A N4A 173.2(6) . . . . ?
C34A N4A C41A CD1A 56.7(17) . . . . ?
C34A N4A C41A CD2A 93(3) . . . . ?
C34A N4A C41A C43A -169.8(12) . . . . ?
N4A C41A C43A OD2A 34(2) . . . . ?
CD2A C41A C43A OD2A 139(3) . . . . ?
N4A C41A C43A OD1A -75.2(16) . . . . ?
CD1A C41A C43A OD1A 55(2) . . . . ?
CB5B OB1B CB1B CB4B -63.2(8) . . . . ?
CB5B OB1B CB1B CB3B 179.2(6) . . . . ?
CB5B OB1B CB1B CB2B 60.3(9) . . . . ?
C11B N1B CB5B OB2B -2.6(11) . . . . ?
C11B N1B CB5B OB1B 178.9(5) . . . . ?
CB1B OB1B CB5B OB2B 0.4(10) . . . . ?
CB1B OB1B CB5B N1B 178.9(6) . . . . ?
CB5B N1B C11B C13B -94.4(7) . . . . ?
CB5B N1B C11B C12B 139.6(7) . . . . ?
C14B O11B C13B C11B 160.8(5) . . . . ?
N1B C11B C13B O11B -70.4(7) . . . . ?
C12B C11B C13B O11B 54.5(8) . . . . ?
C21B N2B C14B O12B -3.9(9) . . . . ?
C21B N2B C14B O11B 175.4(5) . . . . ?
C13B O11B C14B O12B -2.6(9) . . . . ?
C13B O11B C14B N2B 178.1(5) . . . . ?
C14B N2B C21B C23B 72.2(7) . . . . ?
C14B N2B C21B C22B -162.3(5) . . . . ?
C24B O21B C23B C21B -158.2(5) . . . . ?
N2B C21B C23B O21B 72.1(7) . . . . ?
C22B C21B C23B O21B -51.9(7) . . . . ?
C31B N3B C24B O22B -0.9(9) . . . . ?
C31B N3B C24B O21B -178.4(5) . . . . ?
C23B O21B C24B O22B 9.4(9) . . . . ?
C23B O21B C24B N3B -173.1(5) . . . . ?
C24B N3B C31B C32B 161.4(6) . . . . ?
C24B N3B C31B C33B -73.1(8) . . . . ?
C34B O31B C33B C31B 174.8(6) . . . . ?
N3B C31B C33B O31B -69.4(7) . . . . ?
C32B C31B C33B O31B 54.0(8) . . . . ?
C41B N4B C34B O32B 2.0(13) . . . . ?
C41B N4B C34B O31B -177.0(7) . . . . ?
C33B O31B C34B O32B -5.8(11) . . . . ?
C33B O31B C34B N4B 173.2(6) . . . . ?
C34B N4B C41B CD2B 105(2) . . . . ?
C34B N4B C41B C43B -141.2(11) . . . . ?
C34B N4B C41B CD1B 73(3) . . . . ?
N4B C41B C43B OD1B -65(2) . . . . ?
CD1B C41B C43B OD1B 77(3) . . . . ?
CD2B C41B C43B OD2B 76(3) . . . . ?
N4B C41B C43B OD2B -35(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1B H1B O12B 0.87 2.16 3.022(8) 169.6 1_455 yes
N2B H2B O22B 0.87 2.11 2.967(7) 167.0 1_455 yes
N3B H3B O32B 0.87 2.13 2.956(8) 158.9 1_455 yes
N1A H1A O12A 0.87 2.16 3.019(8) 169.8 1_655 yes
N2A H2A O22A 0.87 2.14 2.999(8) 167.3 1_655 yes
N3A H3A O32A 0.87 2.17 3.003(9) 159.1 1_655 yes
OD1A^b HDGA^b OB2A 1.10 2.33 3.27(3) 143.3 1_454 yes
OD2A^a HDKA^a OB2B 0.83 2.20 2.66(3) 114.8 . yes
OD1B^b HDGB^b OD1A^b 0.91 2.42 3.21(3) 146.1 1_646 yes
OD2B^a HDKB^a OB2A 0.83 2.46 2.91(4) 115.2 1_545 yes

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.069



