# Supplementary Information (SI) for Journal of Materials Chemistry B.
# 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. 
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data_mo_20181030-dg_0m
_database_code_depnum_ccdc_archive 'CCDC 2311972'
loop_
_audit_author_name
_audit_author_address
'Jiang Liu'
;Sichuan University
China
;
_audit_update_record             
;
2023-12-04 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H12 N6 O4'
_chemical_formula_sum            'C9 H12 N6 O4'
_chemical_formula_weight         268.25
_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 0.0033 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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.092(5)
_cell_length_b                   11.218(5)
_cell_length_c                   11.613(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.827(12)
_cell_angle_gamma                90
_cell_volume                     1159.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1441
_cell_measurement_temperature    220
_cell_measurement_theta_max      19.038
_cell_measurement_theta_min      2.251
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0577 before and 0.0351 after correction. The Ratio of minimum to maximum transmission is 0.8288. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10294
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.289
_diffrn_ambient_temperature      220
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3577
_reflns_number_total             5218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5218
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.031
_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)+(0.1096P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1886
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(3)
 0(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 O19-C26
 1.5 with sigma of 0.02
 O19-C26 \\sim O20-C26
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O19) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C26) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(H27)=Sof(C26A)=Sof(H26A)=1-FVAR(1)
 Sof(C26)=Sof(H26)=Sof(H27A)=FVAR(1)
 Fixed Sof: O19(0.4) H19(0.4) O20(0.6) H20(0.6) H23A(0.6) H23(0.4) C24(0.6)
 H24A(0.6) H24B(0.6) C25(0.4) H25A(0.4) H25B(0.4)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12A), C13(H13), C23(H23A), C23(H23), C26(H26), C27(H27A),
 C27(H27), C26A(H26A)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C14(H14A,H14B), C24(H24A,H24B), C25(H25A,H25B), C28(H28A,H28B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N15(H15)
6.d X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N16(H16A,H16B)
6.e Idealised tetrahedral OH refined as rotating group:
 O12(H12), O14(H14), O18(H18), O19(H19), O20(H20)
;
_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
O6 O 1.0711(4) 0.3924(3) 0.5555(4) 0.0396(10) Uani 1 1 d . . . . .
O10 O 0.6392(5) 0.2962(4) 0.0613(3) 0.0512(12) Uani 1 1 d . . . . .
O12 O 0.6120(6) 0.0154(4) 0.1273(4) 0.0601(14) Uani 1 1 d . . . . .
H12 H 0.6442 0.0422 0.1943 0.090 Uiso 1 1 calc GR . . . .
O14 O 0.4086(6) 0.2680(4) -0.1400(5) 0.0639(15) Uani 1 1 d . . . . .
H14 H 0.4170 0.3399 -0.1227 0.096 Uiso 1 1 calc GR . . . .
N1 N 0.9267(5) 0.5330(4) 0.4469(4) 0.0239(9) Uani 1 1 d . . . . .
H1 H 0.9853 0.5872 0.4856 0.029 Uiso 1 1 calc R . . . .
N2 N 0.7960(6) 0.6893(4) 0.3421(4) 0.0390(12) Uani 1 1 d . . . . .
H2A H 0.7239 0.7171 0.2876 0.047 Uiso 1 1 calc R . . . .
H2B H 0.8596 0.7380 0.3843 0.047 Uiso 1 1 calc R . . . .
N3 N 0.7102(5) 0.4995(4) 0.2952(4) 0.0278(10) Uani 1 1 d . . . . .
N7 N 0.8531(5) 0.2144(4) 0.3980(4) 0.0320(11) Uani 1 1 d . . . . .
N8 N 0.7412(5) 0.1856(4) 0.3135(4) 0.0321(10) Uani 1 1 d . . . . .
N9 N 0.6705(5) 0.2890(4) 0.2655(4) 0.0273(9) Uani 1 1 d . . . . .
C2 C 0.8090(6) 0.5724(4) 0.3610(4) 0.0275(11) Uani 1 1 d . . . . .
C4 C 0.7440(6) 0.3844(4) 0.3213(4) 0.0241(10) Uani 1 1 d . . . . .
C5 C 0.8569(6) 0.3362(4) 0.4053(4) 0.0254(11) Uani 1 1 d . . . . .
C6 C 0.9605(6) 0.4162(4) 0.4775(4) 0.0277(11) Uani 1 1 d . . . . .
C10 C 0.5601(6) 0.2938(5) 0.1534(5) 0.0358(13) Uani 1 1 d . . . . .
H10 H 0.5012 0.3683 0.1510 0.043 Uiso 1 1 calc R . . . .
C11 C 0.4529(7) 0.1898(6) 0.1299(6) 0.0422(14) Uani 1 1 d . . . . .
H11A H 0.3539 0.2157 0.0869 0.051 Uiso 1 1 calc R . . . .
H11B H 0.4417 0.1521 0.2037 0.051 Uiso 1 1 calc R . . . .
C12 C 0.5242(7) 0.1049(5) 0.0565(5) 0.0388(13) Uani 1 1 d . . . . .
H12A H 0.4452 0.0665 -0.0034 0.047 Uiso 1 1 calc R . . . .
C13 C 0.6187(7) 0.1862(5) -0.0035(5) 0.0379(13) Uani 1 1 d . . . . .
H13 H 0.7181 0.1487 0.0001 0.045 Uiso 1 1 calc R . . . .
C14 C 0.5520(9) 0.2175(6) -0.1292(6) 0.0552(19) Uani 1 1 d . . . . .
H14A H 0.6181 0.2740 -0.1582 0.066 Uiso 1 1 calc R . . . .
H14B H 0.5449 0.1454 -0.1777 0.066 Uiso 1 1 calc R . . . .
O16 O 0.4254(4) 0.7037(3) 0.4323(4) 0.0368(10) Uani 1 1 d . . . . .
O17 O 0.9014(5) 0.5875(4) 0.9119(4) 0.0507(12) Uani 1 1 d . . . . .
O18 O 1.0738(7) 0.5599(4) 1.1410(5) 0.0735(18) Uani 1 1 d . . . . .
H18 H 1.0667 0.6312 1.1218 0.110 Uiso 1 1 calc GR . . . .
O19 O 0.8797(14) 0.3062(11) 0.8447(12) 0.061(3) Uani 0.4 1 d D U P A 2
H19 H 0.8411 0.3326 0.7786 0.091 Uiso 0.4 1 calc GR . P A 2
O20 O 1.0087(11) 0.2813(7) 0.9558(8) 0.067(2) Uani 0.6 1 d D U P B 1
H20 H 1.0310 0.2636 1.0267 0.101 Uiso 0.6 1 calc GR . P B 1
N15 N 0.5805(5) 0.8385(4) 0.5431(4) 0.0290(10) Uani 1 1 d . . . . .
H15 H 0.5263 0.8961 0.5064 0.035 Uiso 1 1 calc R . . . .
N16 N 0.7197(6) 0.9853(4) 0.6521(4) 0.0425(13) Uani 1 1 d . . . . .
H16A H 0.7936 1.0093 0.7072 0.051 Uiso 1 1 calc R . . . .
H16B H 0.6582 1.0371 0.6124 0.051 Uiso 1 1 calc R . . . .
N17 N 0.7956(5) 0.7917(4) 0.6903(4) 0.0300(10) Uani 1 1 d . . . . .
N20 N 0.6312(5) 0.5163(4) 0.5810(4) 0.0335(11) Uani 1 1 d . . . . .
N21 N 0.7459(5) 0.4788(4) 0.6609(4) 0.0354(11) Uani 1 1 d . . . . .
N22 N 0.8245(5) 0.5773(4) 0.7085(4) 0.0310(10) Uani 1 1 d . . . . .
C16 C 0.7008(6) 0.8704(4) 0.6289(5) 0.0292(12) Uani 1 1 d . . . . .
C18 C 0.7560(6) 0.6788(4) 0.6593(4) 0.0261(11) Uani 1 1 d . . . . .
C19 C 0.6353(6) 0.6378(4) 0.5773(4) 0.0269(11) Uani 1 1 d . . . . .
C23 C 0.9509(6) 0.5680(6) 0.8072(5) 0.0418(15) Uani 1 1 d . U . . .
H23A H 1.0299 0.6262 0.7991 0.050 Uiso 0.6 1 calc R . P C 2
H23 H 1.0156 0.6372 0.7994 0.050 Uiso 0.4 1 calc R . P D 1
C24 C 1.0171(13) 0.4321(10) 0.8121(9) 0.033(2) Uani 0.6 1 d . U P A 2
H24A H 0.9691 0.3855 0.7433 0.039 Uiso 0.6 1 calc R . P A 2
H24B H 1.1263 0.4315 0.8186 0.039 Uiso 0.6 1 calc R . P A 2
C25 C 1.048(2) 0.4750(16) 0.8383(16) 0.039(4) Uani 0.4 1 d . U P B 1
H25A H 1.1506 0.5064 0.8516 0.046 Uiso 0.4 1 calc R . P B 1
H25B H 1.0361 0.4201 0.7714 0.046 Uiso 0.4 1 calc R . P B 1
C26 C 0.980(2) 0.393(2) 0.908(2) 0.040(6) Uani 0.37(4) 1 d D U P A 2
H26 H 1.0664 0.3552 0.9607 0.048 Uiso 0.37(4) 1 calc R . P A 2
C27 C 0.9002(7) 0.4780(6) 0.9740(5) 0.0413(14) Uani 1 1 d . . . . .
H27A H 0.7940 0.4517 0.9571 0.050 Uiso 0.37(4) 1 calc R . P A 2
H27 H 0.8032 0.4355 0.9505 0.050 Uiso 0.63(4) 1 calc R . P A 1
C28 C 0.9368(9) 0.5044(7) 1.1031(6) 0.060(2) Uani 1 1 d . U . . .
H28A H 0.8577 0.5554 1.1223 0.072 Uiso 1 1 calc R . . . .
H28B H 0.9364 0.4295 1.1464 0.072 Uiso 1 1 calc R . . . .
C29 C 0.5357(6) 0.7217(4) 0.5084(5) 0.0270(11) Uani 1 1 d . . . . .
C26A C 1.032(2) 0.4067(9) 0.9419(12) 0.041(4) Uani 0.63(4) 1 d . . P B 1
H26A H 1.1210 0.4273 1.0032 0.049 Uiso 0.63(4) 1 calc R . 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
O6 C6 1.237(6) . ?
O10 C10 1.406(7) . ?
O10 C13 1.438(7) . ?
O12 H12 0.8300 . ?
O12 C12 1.432(7) . ?
O14 H14 0.8300 . ?
O14 C14 1.404(9) . ?
N1 H1 0.8700 . ?
N1 C2 1.379(6) . ?
N1 C6 1.376(6) . ?
N2 H2A 0.8700 . ?
N2 H2B 0.8700 . ?
N2 C2 1.332(7) . ?
N3 C2 1.333(6) . ?
N3 C4 1.348(6) . ?
N7 N8 1.301(6) . ?
N7 C5 1.369(7) . ?
N8 N9 1.388(6) . ?
N9 C4 1.354(6) . ?
N9 C10 1.473(6) . ?
C4 C5 1.373(7) . ?
C5 C6 1.440(7) . ?
C10 H10 0.9900 . ?
C10 C11 1.509(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.510(9) . ?
C12 H12A 0.9900 . ?
C12 C13 1.516(9) . ?
C13 H13 0.9900 . ?
C13 C14 1.503(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
O16 C29 1.210(6) . ?
O17 C23 1.398(8) . ?
O17 C27 1.425(7) . ?
O18 H18 0.8300 . ?
O18 C28 1.381(9) . ?
O19 H19 0.8300 . ?
O19 C26 1.43(2) . ?
O20 H20 0.8300 . ?
O20 C26A 1.436(13) . ?
N15 H15 0.8700 . ?
N15 C16 1.368(7) . ?
N15 C29 1.407(6) . ?
N16 H16A 0.8700 . ?
N16 H16B 0.8700 . ?
N16 C16 1.321(7) . ?
N17 C16 1.334(6) . ?
N17 C18 1.346(6) . ?
N20 N21 1.315(6) . ?
N20 C19 1.365(7) . ?
N21 N22 1.370(6) . ?
N22 C18 1.366(6) . ?
N22 C23 1.451(7) . ?
C18 C19 1.376(7) . ?
C19 C29 1.431(7) . ?
C23 H23A 0.9900 . ?
C23 H23 0.9900 . ?
C23 C24 1.635(12) . ?
C23 C25 1.366(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C26 1.30(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 C26A 1.46(2) . ?
C26 H26 0.9900 . ?
C26 C27 1.50(3) . ?
C27 H27A 0.9900 . ?
C27 H27 0.9900 . ?
C27 C28 1.497(9) . ?
C27 C26A 1.548(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C26A H26A 0.9900 . ?

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
C10 O10 C13 110.5(4) . . ?
C12 O12 H12 109.5 . . ?
C14 O14 H14 109.5 . . ?
C2 N1 H1 116.9 . . ?
C6 N1 H1 116.9 . . ?
C6 N1 C2 126.2(4) . . ?
H2A N2 H2B 120.0 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
C2 N3 C4 111.3(4) . . ?
N8 N7 C5 107.4(4) . . ?
N7 N8 N9 108.8(4) . . ?
N8 N9 C10 124.2(4) . . ?
C4 N9 N8 109.0(4) . . ?
C4 N9 C10 125.1(4) . . ?
N2 C2 N1 117.7(4) . . ?
N2 C2 N3 118.9(5) . . ?
N3 C2 N1 123.4(4) . . ?
N3 C4 N9 125.6(4) . . ?
N3 C4 C5 129.8(5) . . ?
N9 C4 C5 104.6(4) . . ?
N7 C5 C4 110.1(5) . . ?
N7 C5 C6 131.5(5) . . ?
C4 C5 C6 118.2(5) . . ?
O6 C6 N1 119.9(5) . . ?
O6 C6 C5 129.0(5) . . ?
N1 C6 C5 111.0(4) . . ?
O10 C10 N9 108.1(4) . . ?
O10 C10 H10 108.8 . . ?
O10 C10 C11 106.8(5) . . ?
N9 C10 H10 108.8 . . ?
N9 C10 C11 115.4(5) . . ?
C11 C10 H10 108.8 . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C10 C11 C12 104.7(5) . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
O12 C12 C11 111.7(5) . . ?
O12 C12 H12A 109.7 . . ?
O12 C12 C13 112.6(5) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 C13 103.3(5) . . ?
C13 C12 H12A 109.7 . . ?
O10 C13 C12 107.5(5) . . ?
O10 C13 H13 108.9 . . ?
O10 C13 C14 106.9(5) . . ?
C12 C13 H13 108.9 . . ?
C14 C13 C12 115.7(5) . . ?
C14 C13 H13 108.9 . . ?
O14 C14 C13 111.3(6) . . ?
O14 C14 H14A 109.4 . . ?
O14 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C23 O17 C27 110.0(5) . . ?
C28 O18 H18 109.5 . . ?
C26 O19 H19 109.5 . . ?
C26A O20 H20 109.5 . . ?
C16 N15 H15 116.8 . . ?
C16 N15 C29 126.5(4) . . ?
C29 N15 H15 116.8 . . ?
H16A N16 H16B 120.0 . . ?
C16 N16 H16A 120.0 . . ?
C16 N16 H16B 120.0 . . ?
C16 N17 C18 111.8(4) . . ?
N21 N20 C19 108.6(4) . . ?
N20 N21 N22 107.4(4) . . ?
N21 N22 C23 121.6(4) . . ?
C18 N22 N21 110.4(4) . . ?
C18 N22 C23 127.6(5) . . ?
N16 C16 N15 117.1(5) . . ?
N16 C16 N17 119.6(5) . . ?
N17 C16 N15 123.3(4) . . ?
N17 C18 N22 126.8(5) . . ?
N17 C18 C19 129.2(4) . . ?
N22 C18 C19 104.0(4) . . ?
N20 C19 C18 109.6(4) . . ?
N20 C19 C29 131.0(5) . . ?
C18 C19 C29 119.4(5) . . ?
O17 C23 N22 109.4(5) . . ?
O17 C23 H23A 110.4 . . ?
O17 C23 H23 105.1 . . ?
O17 C23 C24 107.3(6) . . ?
N22 C23 H23A 110.4 . . ?
N22 C23 H23 105.1 . . ?
N22 C23 C24 108.7(6) . . ?
C24 C23 H23A 110.4 . . ?
C25 C23 O17 101.3(9) . . ?
C25 C23 N22 128.9(9) . . ?
C25 C23 H23 105.1 . . ?
C23 C24 H24A 111.7 . . ?
C23 C24 H24B 111.7 . . ?
H24A C24 H24B 109.4 . . ?
C26 C24 C23 100.5(12) . . ?
C26 C24 H24A 111.7 . . ?
C26 C24 H24B 111.7 . . ?
C23 C25 H25A 108.1 . . ?
C23 C25 H25B 108.1 . . ?
C23 C25 C26A 116.8(14) . . ?
H25A C25 H25B 107.3 . . ?
C26A C25 H25A 108.1 . . ?
C26A C25 H25B 108.1 . . ?
O19 C26 H26 111.2 . . ?
O19 C26 C27 111.8(16) . . ?
C24 C26 O19 92.3(17) . . ?
C24 C26 H26 111.2 . . ?
C24 C26 C27 117.7(15) . . ?
C27 C26 H26 111.2 . . ?
O17 C27 C26 103.4(9) . . ?
O17 C27 H27A 105.4 . . ?
O17 C27 H27 112.0 . . ?
O17 C27 C28 108.2(5) . . ?
O17 C27 C26A 103.7(6) . . ?
C26 C27 H27A 105.4 . . ?
C28 C27 C26 127.4(10) . . ?
C28 C27 H27A 105.4 . . ?
C28 C27 H27 112.0 . . ?
C28 C27 C26A 108.6(7) . . ?
C26A C27 H27 112.0 . . ?
O18 C28 C27 114.2(6) . . ?
O18 C28 H28A 108.7 . . ?
O18 C28 H28B 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
O16 C29 N15 120.8(4) . . ?
O16 C29 C19 129.3(5) . . ?
N15 C29 C19 109.8(4) . . ?
O20 C26A C25 130.5(12) . . ?
O20 C26A C27 109.9(11) . . ?
O20 C26A H26A 105.4 . . ?
C25 C26A C27 98.0(10) . . ?
C25 C26A H26A 105.4 . . ?
C27 C26A H26A 105.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(3)
2 0(3)

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2311973'
loop_
_audit_author_name
_audit_author_address
'Jiang Liu' 'Sichuan University'
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C10 H13 N5 O4), H2 O'
_chemical_formula_sum            'C40 H54 N20 O17'
_chemical_formula_weight         1087.03
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3
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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   10.9636(8)
_cell_length_b                   6.1525(5)
_cell_length_c                   34.865(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.168(6)
_cell_angle_gamma                90
_cell_volume                     2345.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1592
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.9640
_cell_measurement_theta_min      3.7920
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            5351
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         3.515
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  50.80   0.30    2.50    --  -14.97  77.00-150.00   96
  2  ω    -80.00  11.20   0.30    2.50    --  -14.97 -77.00-180.00  304
  3  ω    -41.00  52.00   0.30    2.50    --  -14.97  77.00 120.00  310
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0448916000
_diffrn_orient_matrix_UB_12      0.0041018000
_diffrn_orient_matrix_UB_13      -0.0156777000
_diffrn_orient_matrix_UB_21      -0.0465697000
_diffrn_orient_matrix_UB_22      0.0079863000
_diffrn_orient_matrix_UB_23      0.0130396000
_diffrn_orient_matrix_UB_31      0.0048162000
_diffrn_orient_matrix_UB_32      0.1149522000
_diffrn_orient_matrix_UB_33      -0.0003598000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.516
_reflns_Friedel_fraction_full    0.652
_reflns_Friedel_fraction_max     0.619
_reflns_number_gt                3531
_reflns_number_total             3945
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1101 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(8)
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.7966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0973
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C10A-O10A = C10A-O10B
 1.38 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O10A) = Uanis(O10B)
4. Others
 Sof(H10D)=Sof(H10E)=Sof(O10B)=Sof(H10F)=1-FVAR(1)
 Sof(O10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A), C3A(H3AA), C4A(H4A), C8A(H8AA), C9A(H9A)
5.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C5A(H5AA,H5AB), C7A(H7AA,H7AB), C10A(H10B,H10C), C10A(H10D,
 H10E)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), N10(H10), C17(H17)
5.d X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N11(H11A,H11B)
5.e Idealised tetrahedral OH refined as rotating group:
 O3A(H3A), O5A(H5A), O8A(H8A), O10A(H10A), O10B(H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9485(2) 0.3779(4) 0.26978(6) 0.0343(6) Uani 1 1 d . . . . .
O2 O 0.7138(2) 0.3467(4) 0.09825(6) 0.0369(6) Uani 1 1 d . . . . .
N1 N 0.9970(2) 0.5855(5) 0.21907(7) 0.0283(6) Uani 1 1 d . . . . .
H1 H 1.032266 0.677316 0.234809 0.034 Uiso 1 1 calc R U . . .
N3 N 0.9449(2) 0.5037(5) 0.15348(7) 0.0284(6) Uani 1 1 d . . . . .
N7 N 0.8249(2) 0.0774(5) 0.20977(7) 0.0303(7) Uani 1 1 d . . . . .
N9 N 0.8254(2) 0.1681(5) 0.14784(7) 0.0278(6) Uani 1 1 d . . . . .
N2 N 1.0544(2) 0.8126(5) 0.17116(7) 0.0331(7) Uani 1 1 d . . . . .
H2A H 1.056569 0.848200 0.147366 0.040 Uiso 1 1 calc R U . . .
H2B H 1.088592 0.894483 0.188814 0.040 Uiso 1 1 calc R U . . .
C2 C 0.9978(3) 0.6301(6) 0.18071(9) 0.0260(7) Uani 1 1 d . . . . .
C4 C 0.8911(3) 0.3275(6) 0.16788(8) 0.0270(7) Uani 1 1 d . . . . .
C5 C 0.8885(3) 0.2669(6) 0.20584(8) 0.0259(7) Uani 1 1 d . . . . .
C6 C 0.9441(3) 0.4051(6) 0.23470(9) 0.0276(7) Uani 1 1 d . . . . .
C8 C 0.7883(3) 0.0240(6) 0.17467(9) 0.0318(8) Uani 1 1 d . . . . .
H8 H 0.741890 -0.099172 0.168419 0.038 Uiso 1 1 calc R U . . .
O3A O 0.9589(3) 0.5331(6) 0.07453(7) 0.0633(10) Uani 1 1 d . . . . .
H3A H 0.956454 0.534553 0.097981 0.095 Uiso 1 1 calc R U . . .
O5A O 0.6494(3) 0.1225(7) 0.02943(9) 0.0725(11) Uani 1 1 d . . . . .
H5A H 0.599691 0.081757 0.044385 0.109 Uiso 1 1 calc R U . . .
C1A C 0.7864(3) 0.1593(6) 0.10730(9) 0.0333(8) Uani 1 1 d . . . . .
H1A H 0.735818 0.029472 0.102482 0.040 Uiso 1 1 calc R U . . .
C2A C 0.8885(3) 0.1585(8) 0.07976(10) 0.0428(10) Uani 1 1 d . . . . .
H2AA H 0.967742 0.146889 0.093879 0.051 Uiso 1 1 calc R U . . .
H2AB H 0.878636 0.037368 0.061998 0.051 Uiso 1 1 calc R U . . .
C3A C 0.8774(3) 0.3708(8) 0.05849(10) 0.0457(11) Uani 1 1 d . . . . .
H3AA H 0.892060 0.347731 0.031394 0.055 Uiso 1 1 calc R U . . .
C4A C 0.7447(3) 0.4357(7) 0.06188(10) 0.0434(10) Uani 1 1 d . . . . .
H4A H 0.738807 0.594574 0.062775 0.052 Uiso 1 1 calc R U . . .
C5A C 0.6557(4) 0.3495(11) 0.02986(11) 0.0655(15) Uani 1 1 d . . . . .
H5AA H 0.574929 0.407999 0.033109 0.079 Uiso 1 1 calc R U . . .
H5AB H 0.680957 0.399877 0.005297 0.079 Uiso 1 1 calc R U . . .
O3 O 0.6810(2) 0.6327(4) 0.22056(6) 0.0341(6) Uani 1 1 d . . . . .
O4 O 0.7913(2) 0.3229(4) 0.39384(6) 0.0380(6) Uani 1 1 d . . . . .
N10 N 0.7659(2) 0.8274(5) 0.27121(7) 0.0272(6) Uani 1 1 d . . . . .
H10 H 0.793066 0.919758 0.255394 0.033 Uiso 1 1 calc R U . . .
N11 N 0.8541(2) 1.0465(5) 0.31886(8) 0.0326(7) Uani 1 1 d . . . . .
H11A H 0.872476 1.077826 0.342625 0.039 Uiso 1 1 calc R U . . .
H11B H 0.876349 1.131574 0.301073 0.039 Uiso 1 1 calc R U . . .
N12 N 0.7566(2) 0.7340(5) 0.33677(7) 0.0295(6) Uani 1 1 d . . . . .
N16 N 0.5989(2) 0.3188(5) 0.28096(7) 0.0304(6) Uani 1 1 d . . . . .
N18 N 0.6482(2) 0.3890(5) 0.34293(7) 0.0293(6) Uani 1 1 d . . . . .
C11 C 0.7909(3) 0.8649(6) 0.30954(9) 0.0269(7) Uani 1 1 d . . . . .
C13 C 0.6937(3) 0.5581(6) 0.32236(9) 0.0259(7) Uani 1 1 d . . . . .
C14 C 0.6623(3) 0.5108(6) 0.28453(9) 0.0271(7) Uani 1 1 d . . . . .
C15 C 0.7000(3) 0.6513(6) 0.25580(9) 0.0270(7) Uani 1 1 d . . . . .
C17 C 0.5920(3) 0.2507(6) 0.31619(9) 0.0311(8) Uani 1 1 d . . . . .
H17 H 0.553265 0.122518 0.322520 0.037 Uiso 1 1 calc R U . . .
O8A O 0.7638(4) 0.8133(5) 0.41450(8) 0.0793(11) Uani 1 1 d . . . . .
H8A H 0.769098 0.796844 0.391341 0.119 Uiso 1 1 calc R U . . .
O10A O 0.8799(6) 0.0965(10) 0.46287(16) 0.0543(11) Uani 0.500(4) 1 d D . P A 1
H10A H 0.865466 0.038391 0.441860 0.081 Uiso 0.500(4) 1 calc R U P A 1
C6A C 0.6640(3) 0.3429(7) 0.38374(9) 0.0327(8) Uani 1 1 d . . . . .
H6A H 0.622(3) 0.190(7) 0.3876(10) 0.041(10) Uiso 1 1 d . . . . .
C7A C 0.6163(4) 0.5172(8) 0.40993(11) 0.0541(12) Uani 1 1 d . . . . .
H7AA H 0.570956 0.627125 0.394900 0.065 Uiso 1 1 calc R U . . .
H7AB H 0.562879 0.453462 0.427875 0.065 Uiso 1 1 calc R U . . .
C8A C 0.7272(4) 0.6144(7) 0.43098(10) 0.0516(11) Uani 1 1 d . . . . .
H8AA H 0.710452 0.639385 0.457852 0.062 Uiso 1 1 calc R U . . .
C9A C 0.8224(4) 0.4375(7) 0.42923(10) 0.0434(10) Uani 1 1 d . . . . .
H9A H 0.903112 0.504546 0.428004 0.052 Uiso 1 1 calc R U . . .
C10A C 0.8255(5) 0.2854(8) 0.46304(11) 0.0586(12) Uani 1 1 d D . . . .
H10B H 0.862325 0.364826 0.484957 0.070 Uiso 0.500(4) 1 calc R U P A 1
H10C H 0.741200 0.258074 0.468295 0.070 Uiso 0.500(4) 1 calc R U P A 1
H10D H 0.898766 0.197064 0.462849 0.070 Uiso 0.500(4) 1 calc R U P A 2
H10E H 0.832168 0.371382 0.486415 0.070 Uiso 0.500(4) 1 calc R U P A 2
O10B O 0.7317(6) 0.1562(10) 0.46433(16) 0.0543(11) Uani 0.500(4) 1 d D . P A 2
H10F H 0.738315 0.055129 0.449300 0.081 Uiso 0.500(4) 1 calc R U P A 2
O6 O 1.000000 0.7515(12) 0.500000 0.0884(19) Uani 1 2 d S T P . .
H6 H 1.035(5) 0.854(8) 0.5108(16) 0.073(19) Uiso 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
O1 C6 1.232(4) . ?
O2 C1A 1.424(4) . ?
O2 C4A 1.444(4) . ?
N1 H1 0.8600 . ?
N1 C2 1.366(4) . ?
N1 C6 1.382(4) . ?
N3 C2 1.327(4) . ?
N3 C4 1.349(4) . ?
N7 C5 1.370(4) . ?
N7 C8 1.302(4) . ?
N9 C4 1.377(4) . ?
N9 C8 1.372(4) . ?
N9 C1A 1.448(4) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C2 1.337(4) . ?
C4 C5 1.377(4) . ?
C5 C6 1.421(4) . ?
C8 H8 0.9300 . ?
O3A H3A 0.8200 . ?
O3A C3A 1.427(5) . ?
O5A H5A 0.8200 . ?
O5A C5A 1.398(7) . ?
C1A H1A 0.9800 . ?
C1A C2A 1.526(5) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.502(6) . ?
C3A H3AA 0.9800 . ?
C3A C4A 1.522(5) . ?
C4A H4A 0.9800 . ?
C4A C5A 1.524(6) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
O3 C15 1.237(4) . ?
O4 C6A 1.419(4) . ?
O4 C9A 1.440(4) . ?
N10 H10 0.8600 . ?
N10 C11 1.364(4) . ?
N10 C15 1.388(4) . ?
N11 H11A 0.8600 . ?
N11 H11B 0.8600 . ?
N11 C11 1.343(4) . ?
N12 C11 1.321(4) . ?
N12 C13 1.360(4) . ?
N16 C14 1.372(4) . ?
N16 C17 1.305(4) . ?
N18 C13 1.378(4) . ?
N18 C17 1.374(4) . ?
N18 C6A 1.449(4) . ?
C13 C14 1.370(4) . ?
C14 C15 1.408(5) . ?
C17 H17 0.9300 . ?
O8A H8A 0.8200 . ?
O8A C8A 1.422(5) . ?
O10A H10A 0.8200 . ?
O10A C10A 1.306(7) . ?
C6A H6A 1.06(4) . ?
C6A C7A 1.526(5) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.499(6) . ?
C8A H8AA 0.9800 . ?
C8A C9A 1.512(6) . ?
C9A H9A 0.9800 . ?
C9A C10A 1.504(6) . ?
C10A H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A H10E 0.9700 . ?
C10A O10B 1.303(7) . ?
O10B H10F 0.8200 . ?
O6 H6 0.81(5) . ?
O6 H6 0.81(5) 2_756 ?

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
C1A O2 C4A 109.8(3) . . ?
C2 N1 H1 117.3 . . ?
C2 N1 C6 125.5(3) . . ?
C6 N1 H1 117.3 . . ?
C2 N3 C4 112.6(3) . . ?
C8 N7 C5 104.2(3) . . ?
C4 N9 C1A 128.9(3) . . ?
C8 N9 C4 106.5(3) . . ?
C8 N9 C1A 124.1(3) . . ?
H2A N2 H2B 120.0 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
N3 C2 N1 123.3(3) . . ?
N3 C2 N2 120.0(3) . . ?
N2 C2 N1 116.7(3) . . ?
N3 C4 N9 127.6(3) . . ?
N3 C4 C5 128.0(3) . . ?
N9 C4 C5 104.3(3) . . ?
N7 C5 C4 111.9(3) . . ?
N7 C5 C6 129.3(3) . . ?
C4 C5 C6 118.7(3) . . ?
O1 C6 N1 120.9(3) . . ?
O1 C6 C5 127.3(3) . . ?
N1 C6 C5 111.8(3) . . ?
N7 C8 N9 113.1(3) . . ?
N7 C8 H8 123.5 . . ?
N9 C8 H8 123.5 . . ?
C3A O3A H3A 109.5 . . ?
C5A O5A H5A 109.5 . . ?
O2 C1A N9 107.9(3) . . ?
O2 C1A H1A 108.7 . . ?
O2 C1A C2A 106.7(3) . . ?
N9 C1A H1A 108.7 . . ?
N9 C1A C2A 115.9(3) . . ?
C2A C1A H1A 108.7 . . ?
C1A C2A H2AA 110.6 . . ?
C1A C2A H2AB 110.6 . . ?
H2AA C2A H2AB 108.7 . . ?
C3A C2A C1A 105.8(3) . . ?
C3A C2A H2AA 110.6 . . ?
C3A C2A H2AB 110.6 . . ?
O3A C3A C2A 112.9(3) . . ?
O3A C3A H3AA 109.7 . . ?
O3A C3A C4A 111.1(4) . . ?
C2A C3A H3AA 109.7 . . ?
C2A C3A C4A 103.5(3) . . ?
C4A C3A H3AA 109.7 . . ?
O2 C4A C3A 104.8(3) . . ?
O2 C4A H4A 109.3 . . ?
O2 C4A C5A 109.4(3) . . ?
C3A C4A H4A 109.3 . . ?
C3A C4A C5A 114.6(4) . . ?
C5A C4A H4A 109.3 . . ?
O5A C5A C4A 112.6(4) . . ?
O5A C5A H5AA 109.1 . . ?
O5A C5A H5AB 109.1 . . ?
C4A C5A H5AA 109.1 . . ?
C4A C5A H5AB 109.1 . . ?
H5AA C5A H5AB 107.8 . . ?
C6A O4 C9A 109.8(3) . . ?
C11 N10 H10 117.5 . . ?
C11 N10 C15 124.9(3) . . ?
C15 N10 H10 117.5 . . ?
H11A N11 H11B 120.0 . . ?
C11 N11 H11A 120.0 . . ?
C11 N11 H11B 120.0 . . ?
C11 N12 C13 112.5(3) . . ?
C17 N16 C14 104.7(3) . . ?
C13 N18 C6A 129.6(3) . . ?
C17 N18 C13 106.0(3) . . ?
C17 N18 C6A 124.1(3) . . ?
N11 C11 N10 116.2(3) . . ?
N12 C11 N10 123.6(3) . . ?
N12 C11 N11 120.2(3) . . ?
N12 C13 N18 127.0(3) . . ?
N12 C13 C14 127.6(3) . . ?
C14 C13 N18 105.4(3) . . ?
N16 C14 C15 129.6(3) . . ?
C13 C14 N16 111.2(3) . . ?
C13 C14 C15 119.2(3) . . ?
O3 C15 N10 120.2(3) . . ?
O3 C15 C14 127.8(3) . . ?
N10 C15 C14 112.0(3) . . ?
N16 C17 N18 112.7(3) . . ?
N16 C17 H17 123.6 . . ?
N18 C17 H17 123.6 . . ?
C8A O8A H8A 109.5 . . ?
C10A O10A H10A 109.5 . . ?
O4 C6A N18 107.8(3) . . ?
O4 C6A H6A 108.8(19) . . ?
O4 C6A C7A 106.6(3) . . ?
N18 C6A H6A 106.0(19) . . ?
N18 C6A C7A 115.4(3) . . ?
C7A C6A H6A 112(2) . . ?
C6A C7A H7AA 110.6 . . ?
C6A C7A H7AB 110.6 . . ?
H7AA C7A H7AB 108.7 . . ?
C8A C7A C6A 105.8(3) . . ?
C8A C7A H7AA 110.6 . . ?
C8A C7A H7AB 110.6 . . ?
O8A C8A C7A 112.9(4) . . ?
O8A C8A H8AA 109.2 . . ?
O8A C8A C9A 112.8(4) . . ?
C7A C8A H8AA 109.2 . . ?
C7A C8A C9A 103.4(3) . . ?
C9A C8A H8AA 109.2 . . ?
O4 C9A C8A 105.4(3) . . ?
O4 C9A H9A 109.1 . . ?
O4 C9A C10A 110.9(3) . . ?
C8A C9A H9A 109.1 . . ?
C10A C9A C8A 113.1(4) . . ?
C10A C9A H9A 109.1 . . ?
O10A C10A C9A 122.3(5) . . ?
O10A C10A H10B 106.7 . . ?
O10A C10A H10C 106.7 . . ?
C9A C10A H10B 106.7 . . ?
C9A C10A H10C 106.7 . . ?
C9A C10A H10D 108.4 . . ?
C9A C10A H10E 108.4 . . ?
H10B C10A H10C 106.6 . . ?
H10D C10A H10E 107.4 . . ?
O10B C10A C9A 115.7(4) . . ?
O10B C10A H10D 108.4 . . ?
O10B C10A H10E 108.4 . . ?
C10A O10B H10F 109.5 . . ?
H6 O6 H6 78(7) . 2_756 ?

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
O2 C1A C2A C3A 7.1(4) . . . . ?
O2 C4A C5A O5A -54.0(5) . . . . ?
N3 C4 C5 N7 179.9(3) . . . . ?
N3 C4 C5 C6 2.5(5) . . . . ?
N7 C5 C6 O1 1.9(5) . . . . ?
N7 C5 C6 N1 -178.2(3) . . . . ?
N9 C4 C5 N7 0.4(3) . . . . ?
N9 C4 C5 C6 -177.0(3) . . . . ?
N9 C1A C2A C3A -113.0(3) . . . . ?
C2 N1 C6 O1 179.6(3) . . . . ?
C2 N1 C6 C5 -0.3(4) . . . . ?
C2 N3 C4 N9 177.8(3) . . . . ?
C2 N3 C4 C5 -1.7(4) . . . . ?
C4 N3 C2 N1 -0.2(4) . . . . ?
C4 N3 C2 N2 -179.5(3) . . . . ?
C4 N9 C8 N7 -0.2(4) . . . . ?
C4 N9 C1A O2 -57.9(4) . . . . ?
C4 N9 C1A C2A 61.5(5) . . . . ?
C4 C5 C6 O1 178.8(3) . . . . ?
C4 C5 C6 N1 -1.3(4) . . . . ?
C5 N7 C8 N9 0.4(4) . . . . ?
C6 N1 C2 N3 1.1(5) . . . . ?
C6 N1 C2 N2 -179.6(3) . . . . ?
C8 N7 C5 C4 -0.5(3) . . . . ?
C8 N7 C5 C6 176.6(3) . . . . ?
C8 N9 C4 N3 -179.6(3) . . . . ?
C8 N9 C4 C5 -0.1(3) . . . . ?
C8 N9 C1A O2 113.5(3) . . . . ?
C8 N9 C1A C2A -127.1(4) . . . . ?
O3A C3A C4A O2 -90.6(4) . . . . ?
O3A C3A C4A C5A 149.4(4) . . . . ?
C1A O2 C4A C3A -27.8(4) . . . . ?
C1A O2 C4A C5A 95.6(4) . . . . ?
C1A N9 C4 N3 -7.1(5) . . . . ?
C1A N9 C4 C5 172.4(3) . . . . ?
C1A N9 C8 N7 -173.2(3) . . . . ?
C1A C2A C3A O3A 97.3(4) . . . . ?
C1A C2A C3A C4A -23.0(4) . . . . ?
C2A C3A C4A O2 30.9(4) . . . . ?
C2A C3A C4A C5A -89.1(4) . . . . ?
C3A C4A C5A O5A 63.4(5) . . . . ?
C4A O2 C1A N9 138.2(3) . . . . ?
C4A O2 C1A C2A 13.1(3) . . . . ?
O4 C6A C7A C8A 8.0(4) . . . . ?
O4 C9A C10A O10A 45.8(6) . . . . ?
O4 C9A C10A O10B -48.1(6) . . . . ?
N12 C13 C14 N16 180.0(3) . . . . ?
N12 C13 C14 C15 2.1(5) . . . . ?
N16 C14 C15 O3 1.8(5) . . . . ?
N16 C14 C15 N10 -178.1(3) . . . . ?
N18 C13 C14 N16 0.0(3) . . . . ?
N18 C13 C14 C15 -177.8(3) . . . . ?
N18 C6A C7A C8A -111.7(4) . . . . ?
C11 N10 C15 O3 179.2(3) . . . . ?
C11 N10 C15 C14 -0.9(4) . . . . ?
C11 N12 C13 N18 178.3(3) . . . . ?
C11 N12 C13 C14 -1.6(4) . . . . ?
C13 N12 C11 N10 -0.1(4) . . . . ?
C13 N12 C11 N11 -179.9(3) . . . . ?
C13 N18 C17 N16 0.1(4) . . . . ?
C13 N18 C6A O4 -58.1(4) . . . . ?
C13 N18 C6A C7A 60.9(5) . . . . ?
C13 C14 C15 O3 179.3(3) . . . . ?
C13 C14 C15 N10 -0.7(4) . . . . ?
C14 N16 C17 N18 -0.1(4) . . . . ?
C15 N10 C11 N11 -178.8(3) . . . . ?
C15 N10 C11 N12 1.3(5) . . . . ?
C17 N16 C14 C13 0.0(3) . . . . ?
C17 N16 C14 C15 177.6(3) . . . . ?
C17 N18 C13 N12 180.0(3) . . . . ?
C17 N18 C13 C14 -0.1(3) . . . . ?
C17 N18 C6A O4 114.5(3) . . . . ?
C17 N18 C6A C7A -126.5(4) . . . . ?
O8A C8A C9A O4 -91.9(4) . . . . ?
O8A C8A C9A C10A 146.8(3) . . . . ?
C6A O4 C9A C8A -26.7(4) . . . . ?
C6A O4 C9A C10A 96.1(4) . . . . ?
C6A N18 C13 N12 -6.4(5) . . . . ?
C6A N18 C13 C14 173.6(3) . . . . ?
C6A N18 C17 N16 -174.0(3) . . . . ?
C6A C7A C8A O8A 99.0(4) . . . . ?
C6A C7A C8A C9A -23.2(4) . . . . ?
C7A C8A C9A O4 30.3(4) . . . . ?
C7A C8A C9A C10A -91.0(4) . . . . ?
C8A C9A C10A O10A 164.0(5) . . . . ?
C8A C9A C10A O10B 70.1(6) . . . . ?
C9A O4 C6A N18 136.1(3) . . . . ?
C9A O4 C6A C7A 11.7(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.547
_oxdiff_exptl_absorpt_empirical_full_min 0.620
####################################################################### 
# 
# 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_22019849_0m
_database_code_depnum_ccdc_archive 'CCDC 2311975'
loop_
_audit_author_name
_audit_author_address
'Jiang Liu'
;Sichuan University
China
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C10 H13 N5 O4), 5(H2 O)'
_chemical_formula_sum            'C40 H62 N20 O21'
_chemical_formula_weight         1159.09
_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 0.0033 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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.6756(11)
_cell_length_b                   11.4060(12)
_cell_length_c                   33.093(3)
_cell_angle_alpha                85.849(3)
_cell_angle_beta                 87.833(3)
_cell_angle_gamma                67.473(3)
_cell_volume                     3712.2(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1429 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.7805.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            31424
_diffrn_reflns_point_group_measured_fraction_full 0.772
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.228
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_full    0.581
_reflns_Friedel_fraction_max     0.581
_reflns_number_gt                16511
_reflns_number_total             20262
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ' Bruker APEX-II'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 5309 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_coef       0.00512(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2312
_refine_ls_number_reflns         20262
_refine_ls_number_restraints     2354
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      10.306
_refine_ls_shift/su_max          0.985
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+11.7676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1763
_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, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 N6L-H6LB = N6L-H6LA
 0.87 with sigma of 0.02
 H32A-H1AA
 2.2 with sigma of 0.02
 O31-H31B
 0.84 with sigma of 0.02
 H1AA-H32B
 2.2 with sigma of 0.02
 H62B-H8C
 2.2 with sigma of 0.02
 H62B-H2CC
 2.2 with sigma of 0.02
 H7B-H5I'
 2.2 with sigma of 0.02
 H3G'-H51A
 2.2 with sigma of 0.02
 O3AA-C5D' = O5D'-C5D'
 1.4 with sigma of 0.02
 H62B-H3AA
 2.2 with sigma of 0.02
 O5D'-C5D'
 1.45 with sigma of 0.02
 O3AA-C5
 1.56 with sigma of 0.02
 O3AA-C5D' \\sim O5D'-C5D'
 with sigma of 0.02
 C4D'-C5D' \\sim C4D'-C5
 with sigma of 0.02
 O5D'-C5D' \\sim O5D'-C5
 with sigma of 0.02
 C5D'-O3AA \\sim C5-O3AA
 with sigma of 0.02
 O3AA-C5 \\sim O5D'-C5D' \\sim O5D'-H5D'
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5D', H5D', C5D', H5DA, H5DB, O3AA, C5, H5A, H5B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O5D' \\sim H5D' \\sim C5D' \\sim H5DA \\sim H5DB \\sim O3AA \\sim C5 \\sim H5A
\\sim H5B: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
Uanis(C5D') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O3AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O5C') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq, Uanis(O3AA) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Others
 Fixed Sof: H4D'(0.75) H4DA(0.25) O5D'(0.75) H5D'(0.75) O8(0.5) H8J(0.5)
 H8M(0.5) O1(0.5) H1J(0.5) H1M(0.5) C5D'(0.75) H5DA(0.75) H5DB(0.75) O3AA(0.25)
 H3AA(0.25) O4AA(0.5) H4AC(0.5) H4AD(0.5) O2(0.5) H2A(0.5) H2B(0.5) C5(0.25)
 H5A(0.25) H5B(0.25)
6.a Free rotating group:
 O31(H31A,H31B), O56(H56A,H56B), O64(H64A,H64B), O46(H46A,H46B), O29(H29A,
 H29B), O63(H63A,H63B), O30(H30A,H30B), O32(H32A,H32B), O52(H52A,H52B), O7(H7A,
 H7B), O51(H51A,H51B), O65(H65A,H65B), O62(H62A,H62B), O8(H8J,H8M), O1(H1J,H1M),
  O4AA(H4AC,H4AD), O2(H2A,H2B)
6.b Rotating group:
 N6K(H6KA,H6KB), N2H(H2HA,H2HB), N2E(H2EA,H2EB), N2F(H2FA,H2FB), N2C(H2CA,H2CB)
6.c Ternary CH refined with riding coordinates:
 C9AA(H9AA), C4B'(H4B'), C1K'(H1K'), C6AA(H6AA), C4L'(H4L'), C3D'(H3DA),
 C4A'(H4A'), C4K'(H4K'), C3G'(H3GA), C4G'(H4G'), C1B'(H1B'), C8AA(H8AA),
 C1G'(H1G'), C4D'(H4D'), C4D'(H4DA), C3L'(H3LA), C1L'(H1L'), C1C'(H1C'),
 C3K'(H3KA), C3F'(H3FA), C1A'(H1A'), C3A'(H3AB), C1H'(H1H'), C3H'(H3HA),
 C3E'(H3E'), C1F'(H1F'), C1E'(H1E'), C4C'(H4C'), C4F'(H4F'), C1D'(H1D'),
 C3C'(H3CA), C4E'(H4E'), C3B'(H3BA), C1I'(H1I'), C4H'(H4H'), C3I'(H3IA),
 C4I'(H4I')
6.d Secondary CH2 refined with riding coordinates:
 C5K'(H5KA,H5KB), C5L'(H5LA,H5LB), C7AA(H7AA,H7AB), C2H'(H2HC,H2HD), C2K'(H2KA,
 H2KB), C2E'(H2EC,H2ED), C5A'(H5AA,H5AB), C2L'(H2LA,H2LB), C5B'(H5BA,H5BB),
 C2D'(H2DC,H2DD), C0AA(H0AB,H0AC), C2F'(H2FC,H2FD), C2B'(H2BC,H2BD), C2A'(H2AC,
 H2AD), C2G'(H2GC,H2GD), C5G'(H5GA,H5GB), C5E'(H5EA,H5EB), C2I'(H2IC,H2ID),
 C5F'(H5FA,H5FB), C5H'(H5HA,H5HB), C2C'(H2CC,H2CD), C5I'(H5IA,H5IB), C5C'(H5CA,
 H5CB), C5D'(H5DA,H5DB), C5(H5A,H5B)
6.e Aromatic/amide H refined with riding coordinates:
 N1K(H1K), N1L(H1L), N1D(H1D), N1F(H1F), N1H(H1H), N1B(H1B), N1A(H1A),
 N1E(H1E), N1I(H1I), N0AA(H0AA), N1C(H1C), N1G(H1G), C8D(H8D), C8G(H8G),
 C8K(H8K), C8C(H8C), C8L(H8L), C8A(H8A), C8H(H8H), C8E(H8E), C8B(H8B), C8I(H8I),
  C8F(H8F), C5AA(H5AC)
6.f Tetrahedral OH refined with riding coordinates:
 O5A'(H5A'), O3AA(H3AA)
6.g X=CH2 refined with riding coordinates:
 N2A(H2AA,H2AB), N4AA(H4AA,H4AB), N2I(H2IA,H2IB), N2B(H2BA,H2BB), N2G(H2GA,
 H2GB), N2D(H2DA,H2DB)
6.h Idealised tetrahedral OH refined as rotating group:
 O3K'(H3K'), O3D'(H3D'), O3A'(H3A'), O3L'(H3L'), O5K'(H5K'), O5B'(H5B'),
 O5L'(H5L'), O14(H14), O1AA(H1AA), O3B'(H3B'), O5G'(H5G'), O3G'(H3G'),
 O3H'(H3H'), O3F'(H3F'), O5E'(H5E'), O3C'(H3C'), O5F'(H5F'), O5H'(H5H'),
 O5C'(H5C'), O5D'(H5D'), O5I'(H5I'), O3I'(H3I'), O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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
O4L' O 1.2832(2) 0.2397(2) 0.45317(7) 0.0260(6) Uani 1 1 d . U . . .
O4D' O 0.9051(2) 0.6871(2) 0.58967(7) 0.0295(7) Uani 1 1 d . U . . .
O4K' O 1.5201(2) 0.6656(2) 0.41846(7) 0.0287(7) Uani 1 1 d . U . . .
O3K' O 1.7365(2) 0.5400(2) 0.48652(7) 0.0294(7) Uani 1 1 d . U . . .
H3K' H 1.818779 0.492285 0.484790 0.044 Uiso 1 1 calc R U . . .
O4A' O 0.7371(2) 1.3113(2) 0.59980(7) 0.0271(7) Uani 1 1 d . U . . .
O4B' O 0.5880(2) 0.7518(2) 0.90089(7) 0.0292(7) Uani 1 1 d . U . . .
O4F' O 1.3296(2) 0.3260(2) 0.92837(7) 0.0334(7) Uani 1 1 d . U . . .
O3D' O 1.0004(2) 0.7398(2) 0.50599(7) 0.0348(8) Uani 1 1 d . U . . .
H3D' H 1.048286 0.769409 0.491135 0.052 Uiso 1 1 calc R U . . .
O6C O 1.3546(2) 0.7306(2) 0.79086(7) 0.0299(7) Uani 1 1 d . U . . .
O4G' O 1.3481(2) 0.7778(2) 0.12300(7) 0.0294(7) Uani 1 1 d . U . . .
O6I O 0.9538(2) 0.8116(2) 0.28985(7) 0.0279(7) Uani 1 1 d . U . . .
O3A' O 0.5822(2) 1.4183(2) 0.52378(7) 0.0328(7) Uani 1 1 d . U . . .
H3A' H 0.606469 1.464579 0.506994 0.049 Uiso 1 1 calc R U . . .
O3L' O 1.3546(2) 0.5095(2) 0.47884(7) 0.0316(7) Uani 1 1 d . U . . .
H3L' H 1.428360 0.469629 0.490754 0.047 Uiso 1 1 calc R U . . .
O5K' O 1.3609(2) 0.9115(2) 0.44659(7) 0.0311(7) Uani 1 1 d . U . . .
H5K' H 1.336882 0.973495 0.429320 0.047 Uiso 1 1 calc R U . . .
O6A O 0.6968(2) 1.0349(2) 0.77475(7) 0.0309(7) Uani 1 1 d . U . . .
O2L O 1.2576(2) 0.1821(2) 0.25498(7) 0.0288(7) Uani 1 1 d . U . . .
O2AA O 1.0122(2) 1.0188(2) 0.41934(7) 0.0318(7) Uani 1 1 d . U . . .
O5B' O 0.4259(2) 0.9924(2) 0.92823(7) 0.0353(8) Uani 1 1 d . U . . .
H5B' H 0.413777 1.029778 0.905033 0.053 Uiso 1 1 calc R U . . .
O6E O 0.9997(2) 0.3865(2) 0.71089(7) 0.0328(7) Uani 1 1 d . U . . .
O31 O 1.1995(2) 0.7537(2) 0.44928(7) 0.0369(8) Uani 1 1 d DG . . . .
H31A H 1.210062 0.824474 0.452279 0.055 Uiso 1 1 d G U . . .
H31B H 1.248045 0.682716 0.453287 0.055 Uiso 1 1 d DG U . . .
O5L' O 1.0025(2) 0.4034(2) 0.48879(8) 0.0324(7) Uani 1 1 d . U . . .
H5L' H 1.033501 0.387399 0.512401 0.049 Uiso 1 1 calc R U . . .
O56 O 1.2899(2) 0.1126(2) 0.99593(7) 0.0381(8) Uani 1 1 d G . . . .
H56A H 1.191592 0.162708 0.985623 0.057 Uiso 1 1 d G U . . .
H56B H 1.344693 0.060937 0.979066 0.057 Uiso 1 1 d G U . . .
O4C' O 1.4678(2) 0.8463(2) 0.60034(7) 0.0381(8) Uani 1 1 d . U . . .
O6H O 0.6159(2) 0.9677(2) 0.28912(7) 0.0335(7) Uani 1 1 d . U . . .
O6D O 1.0347(2) 0.8739(2) 0.76864(7) 0.0330(8) Uani 1 1 d . U . . .
O64 O 1.2764(2) 0.8178(2) 0.92865(8) 0.0382(8) Uani 1 1 d G . . . .
H64A H 1.336854 0.745332 0.937525 0.057 Uiso 1 1 d G U . . .
H64B H 1.311745 0.873129 0.932613 0.057 Uiso 1 1 d G U . . .
O6B O 0.6673(2) 0.5675(2) 0.71247(7) 0.0306(7) Uani 1 1 d . U . . .
O5A' O 0.8025(3) 1.4828(2) 0.64078(8) 0.0416(8) Uani 1 1 d . U . . .
H5A' H 0.798354 1.419378 0.654472 0.062 Uiso 1 1 calc R U . . .
O14 O 0.7287(2) 1.0442(2) 0.41892(8) 0.0386(8) Uani 1 1 d . U . . .
H14 H 0.728189 0.996725 0.400726 0.058 Uiso 1 1 calc R U . . .
O2K O 1.5748(2) 0.4921(2) 0.22899(7) 0.0345(8) Uani 1 1 d . U . . .
O46 O 0.8750(3) 0.9319(2) 0.84216(7) 0.0371(8) Uani 1 1 d G . . . .
H46A H 0.960864 0.889357 0.846843 0.056 Uiso 1 1 d G U . . .
H46B H 0.863052 0.952310 0.816379 0.056 Uiso 1 1 d G U . . .
O1AA O 0.9835(2) 1.1765(2) 0.49194(7) 0.0362(8) Uani 1 1 d . U . . .
H1AA H 0.950353 1.200202 0.514773 0.054 Uiso 1 1 calc DR U . . .
O6G O 1.2767(2) 0.6628(2) 0.31593(7) 0.0295(7) Uani 1 1 d . U . . .
O0AA O 0.9245(2) 1.3300(2) 0.23092(7) 0.0355(8) Uani 1 1 d . U . . .
O3B' O 0.8014(3) 0.6127(2) 0.96937(7) 0.0368(8) Uani 1 1 d . U . . .
H3B' H 0.748539 0.627126 0.989492 0.055 Uiso 1 1 calc R U . . .
N1K N 1.6025(3) 0.3434(2) 0.28115(8) 0.0246(8) Uani 1 1 d . U . . .
H1K H 1.595508 0.291120 0.263899 0.030 Uiso 1 1 calc R U . . .
O5G' O 1.5181(2) 0.9101(2) 0.08260(8) 0.0378(8) Uani 1 1 d . U . . .
H5G' H 1.527894 0.896808 0.107802 0.057 Uiso 1 1 calc R U . . .
O6F O 1.3325(2) 0.2410(2) 0.73302(7) 0.0323(7) Uani 1 1 d . U . . .
O4E' O 1.0825(3) 0.0872(2) 0.90146(7) 0.0378(8) Uani 1 1 d . U . . .
O29 O 0.7837(3) 0.8721(2) 0.36211(8) 0.0424(8) Uani 1 1 d G . . . .
H29A H 0.866955 0.817256 0.363838 0.064 Uiso 1 1 d G U . . .
H29B H 0.761463 0.890643 0.336740 0.064 Uiso 1 1 d G U . . .
N3E N 1.0533(3) 0.4329(2) 0.83148(8) 0.0264(8) Uani 1 1 d . U . . .
O4I' O 0.8074(3) 0.6593(2) 0.10764(8) 0.0450(8) Uani 1 1 d . U . . .
O3G' O 1.1142(3) 0.9560(2) 0.05928(8) 0.0404(8) Uani 1 1 d . U . . .
H3G' H 1.052840 0.959386 0.076349 0.061 Uiso 1 1 calc DR U . . .
O3H' O 0.4479(3) 1.2233(2) 0.02889(8) 0.0406(8) Uani 1 1 d . U . . .
H3H' H 0.403709 1.179994 0.022903 0.061 Uiso 1 1 calc R U . . .
O63 O 1.1571(3) 0.7777(3) 0.85742(8) 0.0464(9) Uani 1 1 d G . . . .
H63A H 1.197356 0.799468 0.876219 0.070 Uiso 1 1 d G U . . .
H63B H 1.212698 0.765008 0.836771 0.070 Uiso 1 1 d G U . . .
O3F' O 1.4322(2) 0.5760(2) 0.95667(8) 0.0385(8) Uani 1 1 d . U . . .
H3F' H 1.497618 0.530413 0.971388 0.058 Uiso 1 1 calc R U . . .
O5E' O 0.8009(3) 0.1058(2) 0.89726(8) 0.0436(9) Uani 1 1 d . U . . .
H5E' H 0.808531 0.058831 0.878147 0.065 Uiso 1 1 calc R U . . .
N7G N 1.2592(3) 0.8726(2) 0.24928(8) 0.0281(8) Uani 1 1 d . U . . .
N5L N 1.3390(3) 0.0458(2) 0.37458(8) 0.0251(8) Uani 1 1 d . U . . .
N9G N 1.2394(3) 0.8349(2) 0.18552(8) 0.0251(8) Uani 1 1 d . U . . .
N1L N 1.2889(3) 0.0292(2) 0.30630(8) 0.0242(8) Uani 1 1 d . U . . .
H1L H 1.275637 -0.020050 0.289047 0.029 Uiso 1 1 calc R U . . .
N5K N 1.6295(3) 0.3719(2) 0.35044(8) 0.0239(8) Uani 1 1 d . U . . .
N9C N 1.3283(3) 0.8850(2) 0.65765(8) 0.0237(8) Uani 1 1 d . U . . .
N9F N 1.4161(3) 0.3149(2) 0.86141(8) 0.0265(8) Uani 1 1 d . U . . .
N6K N 1.6315(3) 0.1810(2) 0.33102(9) 0.0262(8) Uani 1 1 d . U . . .
H6KA H 1.647159 0.162937 0.357164 0.031 Uiso 1 1 d R U . . .
H6KB H 1.554660 0.174678 0.325265 0.031 Uiso 1 1 d R U . . .
N7K N 1.6305(3) 0.5816(2) 0.35823(8) 0.0240(8) Uani 1 1 d . U . . .
N1AA N 0.9798(3) 1.3720(2) 0.35228(8) 0.0254(8) Uani 1 1 d . U . . .
N9D N 0.9696(3) 0.7826(2) 0.64059(8) 0.0239(8) Uani 1 1 d . U . . .
N3AA N 0.9851(3) 1.1585(2) 0.36168(8) 0.0255(8) Uani 1 1 d . U . . .
N3F N 1.4137(3) 0.1058(3) 0.85239(8) 0.0262(8) Uani 1 1 d . U . . .
O4H' O 0.5748(3) 1.2708(2) 0.10352(8) 0.0435(8) Uani 1 1 d . U . . .
N7L N 1.3491(3) 0.2506(2) 0.38347(8) 0.0234(8) Uani 1 1 d . U . . .
N1D N 1.0065(3) 1.0220(2) 0.71595(8) 0.0251(8) Uani 1 1 d . U . . .
H1D H 1.016485 1.074185 0.732698 0.030 Uiso 1 1 calc R U . . .
N1F N 1.3665(3) 0.0874(2) 0.78374(8) 0.0253(8) Uani 1 1 d . U . . .
H1F H 1.355224 0.037474 0.766359 0.030 Uiso 1 1 calc R U . . .
N3B N 0.7027(3) 0.4547(2) 0.83506(9) 0.0282(8) Uani 1 1 d . U . . .
N1H N 0.5867(3) 0.8585(2) 0.23737(8) 0.0275(8) Uani 1 1 d . U . . .
H1H H 0.596144 0.793413 0.254684 0.033 Uiso 1 1 calc R U . . .
O30 O 1.0669(3) 0.7234(3) 0.37888(8) 0.0478(9) Uani 1 1 d G . . . .
H30A H 1.108990 0.641464 0.383072 0.072 Uiso 1 1 d G U . . .
H30B H 1.113013 0.755552 0.392520 0.072 Uiso 1 1 d G U . . .
N1B N 0.6845(3) 0.4224(3) 0.76603(9) 0.0278(8) Uani 1 1 d . U . . .
H1B H 0.677858 0.368764 0.749198 0.033 Uiso 1 1 calc R U . . .
O3C' O 1.2493(2) 0.9416(3) 0.52826(8) 0.0491(9) Uani 1 1 d . U . . .
H3C' H 1.263678 0.950885 0.503334 0.074 Uiso 1 1 calc R U . . .
N9L N 1.2982(3) 0.3431(2) 0.32068(8) 0.0248(8) Uani 1 1 d . U . . .
N1A N 0.6715(3) 0.9333(3) 0.72050(8) 0.0264(8) Uani 1 1 d . U . . .
H1A H 0.682506 0.865221 0.736558 0.032 Uiso 1 1 calc R U . . .
N9B N 0.7049(3) 0.6648(2) 0.84196(8) 0.0278(8) Uani 1 1 d . U . . .
N2A N 0.6521(3) 0.8150(2) 0.66926(9) 0.0296(8) Uani 1 1 d . U . . .
H2AA H 0.639919 0.805443 0.643743 0.035 Uiso 1 1 calc R U . . .
H2AB H 0.664983 0.751525 0.687523 0.035 Uiso 1 1 calc R U . . .
N1E N 1.0268(3) 0.4990(2) 0.76156(8) 0.0282(8) Uani 1 1 d . U . . .
H1E H 1.022692 0.560418 0.743303 0.034 Uiso 1 1 calc R U . . .
N7H N 0.5742(3) 1.1853(3) 0.22394(9) 0.0316(8) Uani 1 1 d . U . . .
N1I N 0.9246(3) 0.9636(3) 0.23822(8) 0.0299(8) Uani 1 1 d . U . . .
H1I H 0.933487 1.014754 0.255553 0.036 Uiso 1 1 calc R U . . .
O32 O 0.9180(3) 1.0949(3) 0.56516(8) 0.0530(10) Uani 1 1 d G . . . .
H32A H 0.875691 1.066878 0.548702 0.079 Uiso 1 1 d DG U . . .
H32B H 0.857352 1.166803 0.572256 0.079 Uiso 1 1 d DG U . . .
N2H N 0.5630(3) 0.7326(3) 0.18897(9) 0.0320(9) Uani 1 1 d . U . . .
H2HA H 0.534774 0.699171 0.210626 0.038 Uiso 1 1 d R U . . .
H2HB H 0.506795 0.743881 0.168843 0.038 Uiso 1 1 d R U . . .
N9H N 0.5410(3) 1.1510(2) 0.16004(9) 0.0296(8) Uani 1 1 d . U . . .
N6L N 1.3189(3) -0.1358(2) 0.35408(8) 0.0286(8) Uani 1 1 d D U . . .
N7F N 1.3683(3) 0.4038(2) 0.79857(8) 0.0261(8) Uani 1 1 d . U . . .
N0AA N 0.9514(3) 1.4424(3) 0.28188(8) 0.0291(8) Uani 1 1 d . U . . .
H0AA H 0.944367 1.505248 0.263898 0.035 Uiso 1 1 calc R U . . .
N9E N 1.0588(3) 0.2184(2) 0.84280(8) 0.0264(8) Uani 1 1 d . U . . .
N9K N 1.6082(3) 0.6581(3) 0.29350(8) 0.0284(8) Uani 1 1 d . U . . .
N4AA N 0.9723(3) 1.5713(2) 0.32990(9) 0.0300(8) Uani 1 1 d . U . . .
H4AA H 0.979836 1.588399 0.354994 0.036 Uiso 1 1 calc R U . . .
H4AB H 0.966000 1.628457 0.309906 0.036 Uiso 1 1 calc R U . . .
N3D N 0.9736(3) 0.9929(2) 0.64736(8) 0.0237(8) Uani 1 1 d . U . . .
N7A N 0.6471(3) 1.2608(3) 0.71484(9) 0.0336(9) Uani 1 1 d . U . . .
N3G N 1.2430(3) 0.6210(2) 0.19368(8) 0.0266(8) Uani 1 1 d . U . . .
N7I N 0.9206(3) 0.6475(3) 0.22457(8) 0.0281(8) Uani 1 1 d . U . . .
N7D N 0.9986(3) 0.7068(2) 0.70542(9) 0.0290(8) Uani 1 1 d . U . . .
N2I N 0.9016(3) 1.1256(3) 0.18948(9) 0.0352(9) Uani 1 1 d . U . . .
H2IA H 0.889508 1.157356 0.164229 0.042 Uiso 1 1 calc R U . . .
H2IB H 0.913047 1.170431 0.208532 0.042 Uiso 1 1 calc R U . . .
N9A N 0.6164(3) 1.2441(2) 0.64955(9) 0.0309(8) Uani 1 1 d . U . . .
N2AA N 0.9557(3) 1.1196(2) 0.29813(9) 0.0288(8) Uani 1 1 d . U . . .
N7B N 0.6930(3) 0.7379(3) 0.77715(9) 0.0301(9) Uani 1 1 d . U . . .
N2B N 0.7052(3) 0.2636(2) 0.81630(9) 0.0272(8) Uani 1 1 d . U . . .
H2BA H 0.713361 0.234030 0.841780 0.033 Uiso 1 1 calc R U . . .
H2BB H 0.701942 0.215363 0.797125 0.033 Uiso 1 1 calc R U . . .
N1C N 1.3359(3) 0.6131(2) 0.74006(8) 0.0275(8) Uani 1 1 d . U . . .
H1C H 1.337776 0.552852 0.758500 0.033 Uiso 1 1 calc R U . . .
N3A N 0.6317(3) 1.0222(2) 0.65324(9) 0.0266(8) Uani 1 1 d . U . . .
N3C N 1.3250(3) 0.6717(2) 0.66940(9) 0.0273(8) Uani 1 1 d . U . . .
O5F' O 1.0782(3) 0.4736(2) 0.97558(8) 0.0467(9) Uani 1 1 d . U . . .
H5F' H 1.001996 0.531991 0.978897 0.070 Uiso 1 1 calc R U . . .
N1G N 1.2587(3) 0.5501(2) 0.26317(8) 0.0255(8) Uani 1 1 d . U . . .
H1G H 1.259807 0.487733 0.280638 0.031 Uiso 1 1 calc R U . . .
O52 O 0.6505(3) 0.4869(3) 1.00603(10) 0.0696(11) Uani 1 1 d G . . . .
H52A H 0.688424 0.414269 0.995040 0.104 Uiso 1 1 d G U . . .
H52B H 0.693969 0.477005 1.028464 0.104 Uiso 1 1 d G U . . .
N3H N 0.5483(3) 0.9360(2) 0.16815(9) 0.0288(8) Uani 1 1 d . U . . .
C4K C 1.6231(3) 0.4874(3) 0.33569(10) 0.0224(9) Uani 1 1 d . U . . .
N7C N 1.3438(3) 0.9321(3) 0.72147(9) 0.0284(8) Uani 1 1 d . U . . .
N2G N 1.2475(3) 0.4228(3) 0.21416(9) 0.0344(9) Uani 1 1 d . U . . .
H2GA H 1.241568 0.407540 0.188754 0.041 Uiso 1 1 calc R U . . .
H2GB H 1.251883 0.364566 0.233627 0.041 Uiso 1 1 calc R U . . .
N3I N 0.8848(3) 0.9434(3) 0.16943(8) 0.0294(8) Uani 1 1 d . U . . .
O7 O 0.7571(3) 1.4133(3) 0.16335(9) 0.0624(11) Uani 1 1 d G . . . .
H7A H 0.681469 1.470747 0.154198 0.094 Uiso 1 1 d G U . . .
H7B H 0.753783 1.341470 0.157498 0.094 Uiso 1 1 d DG U . . .
N2E N 1.0475(3) 0.6309(3) 0.80884(9) 0.0330(9) Uani 1 1 d . U . . .
H2EA H 1.030578 0.680406 0.786365 0.040 Uiso 1 1 d R U . . .
H2EB H 0.985875 0.666728 0.827353 0.040 Uiso 1 1 d R U . . .
O5H' O 0.3219(3) 1.4778(3) 0.12451(9) 0.0610(11) Uani 1 1 d . U . . .
H5H' H 0.300547 1.542525 0.137928 0.091 Uiso 1 1 calc R U . . .
C4F C 1.4027(3) 0.2226(3) 0.83841(10) 0.0225(9) Uani 1 1 d . U . . .
O51 O 1.1197(3) 0.8075(3) 0.99796(9) 0.0552(10) Uani 1 1 d G . . . .
H51A H 1.130186 0.810780 0.971708 0.083 Uiso 1 1 d DG U . . .
H51B H 1.187619 0.821832 1.007117 0.083 Uiso 1 1 d G U . . .
N2F N 1.3973(3) -0.0789(3) 0.83159(9) 0.0314(9) Uani 1 1 d . U . . .
H2FA H 1.417590 -0.100893 0.857297 0.038 Uiso 1 1 d R U . . .
H2FB H 1.317324 -0.080463 0.826917 0.038 Uiso 1 1 d R U . . .
N2C N 1.3135(3) 0.4818(3) 0.69299(9) 0.0336(9) Uani 1 1 d . U . . .
H2CA H 1.392654 0.418186 0.696105 0.040 Uiso 1 1 d R U . . .
H2CB H 1.254146 0.469230 0.710210 0.040 Uiso 1 1 d R U . . .
O5C' O 1.5504(4) 1.0539(3) 0.57254(11) 0.0762(8) Uani 1 1 d . U . . .
H5C' H 1.605505 1.042703 0.591274 0.114 Uiso 1 1 calc R U . . .
N7E N 1.0325(3) 0.1762(2) 0.77905(8) 0.0254(8) Uani 1 1 d . U . . .
O65 O 0.8999(3) 1.1880(3) 1.04673(9) 0.0588(11) Uani 1 1 d G . . . .
H65A H 0.850335 1.268817 1.046815 0.088 Uiso 1 1 d G U . . .
H65B H 0.864295 1.145886 1.063100 0.088 Uiso 1 1 d G U . . .
N2D N 0.9791(3) 1.1819(3) 0.66629(9) 0.0350(9) Uani 1 1 d . U . . .
H2DA H 0.967738 1.212252 0.640897 0.042 Uiso 1 1 calc R U . . .
H2DB H 0.986623 1.229031 0.685238 0.042 Uiso 1 1 calc R U . . .
C2I C 0.9024(3) 1.0083(3) 0.19897(11) 0.0284(10) Uani 1 1 d . U . . .
N9I N 0.8834(3) 0.7339(3) 0.16072(9) 0.0323(8) Uani 1 1 d . U . . .
C9AA C 0.9307(3) 1.0236(3) 0.45598(10) 0.0265(9) Uani 1 1 d . U . . .
H9AA H 0.992105 0.967745 0.477673 0.032 Uiso 1 1 calc R U . . .
C4B' C 0.6171(4) 0.7923(3) 0.93905(10) 0.0300(10) Uani 1 1 d . U . . .
H4B' H 0.569600 0.763604 0.961931 0.036 Uiso 1 1 calc R U . . .
C1AA C 0.9703(3) 1.4600(3) 0.32225(10) 0.0238(9) Uani 1 1 d . U . . .
C1K' C 1.6426(3) 0.5745(3) 0.40186(10) 0.0253(9) Uani 1 1 d . U . . .
H1K' H 1.655939 0.486938 0.413194 0.030 Uiso 1 1 calc R U . . .
C6K C 1.6211(3) 0.3011(3) 0.32101(10) 0.0252(9) Uani 1 1 d . U . . .
C3AA C 0.9568(3) 1.2401(3) 0.29947(10) 0.0261(9) Uani 1 1 d . U . . .
C3L C 1.2997(3) 0.2206(3) 0.32243(10) 0.0231(9) Uani 1 1 d . U . . .
C4L C 1.3299(3) 0.1634(3) 0.36047(10) 0.0231(9) Uani 1 1 d . U . . .
C6E C 1.0175(3) 0.3892(3) 0.74793(10) 0.0258(9) Uani 1 1 d . U . . .
C4B C 0.6971(3) 0.5686(3) 0.82003(10) 0.0260(9) Uani 1 1 d . U . . .
C5G C 1.2606(3) 0.7521(3) 0.24759(10) 0.0242(9) Uani 1 1 d . U . . .
C6AA C 0.9989(3) 1.1454(3) 0.40563(10) 0.0243(9) Uani 1 1 d . U . . .
H6AA H 1.081345 1.159945 0.413181 0.029 Uiso 1 1 calc R U . . .
C4L' C 1.2411(3) 0.3619(3) 0.47090(10) 0.0239(9) Uani 1 1 d . U . . .
H4L' H 1.255724 0.348296 0.500828 0.029 Uiso 1 1 calc R U . . .
C6I C 0.9345(3) 0.8426(3) 0.25344(10) 0.0258(9) Uani 1 1 d . U . . .
C2AA C 0.9732(3) 1.2657(3) 0.33809(10) 0.0227(9) Uani 1 1 d . U . . .
C3D' C 1.0753(3) 0.6723(3) 0.54041(10) 0.0303(10) Uani 1 1 d . U . . .
H3DA H 1.168445 0.613320 0.532632 0.036 Uiso 1 1 calc R U . . .
C2E C 1.0417(3) 0.5179(3) 0.80125(10) 0.0255(9) Uani 1 1 d . U . . .
C5K' C 1.5069(4) 0.8554(3) 0.44826(11) 0.0309(10) Uani 1 1 d . U . . .
H5KA H 1.538383 0.888936 0.470926 0.037 Uiso 1 1 calc R U . . .
H5KB H 1.545762 0.878792 0.422772 0.037 Uiso 1 1 calc R U . . .
C5B C 0.6902(3) 0.6157(3) 0.78002(10) 0.0256(9) Uani 1 1 d . U . . .
C5E C 1.0324(3) 0.2984(3) 0.77958(10) 0.0246(9) Uani 1 1 d . U . . .
C5I C 0.9151(3) 0.7718(3) 0.22240(10) 0.0240(9) Uani 1 1 d . U . . .
C2G C 1.2497(3) 0.5326(3) 0.22304(10) 0.0266(9) Uani 1 1 d . U . . .
C5C C 1.3416(3) 0.8110(3) 0.72155(10) 0.0246(9) Uani 1 1 d . U . . .
C2H C 0.5649(3) 0.8468(3) 0.19776(10) 0.0270(9) Uani 1 1 d . U . . .
C4H C 0.5557(3) 1.0418(3) 0.18226(10) 0.0269(9) Uani 1 1 d . U . . .
C4A' C 0.6998(3) 1.4403(3) 0.58286(10) 0.0267(9) Uani 1 1 d . U . . .
H4A' H 0.767411 1.443573 0.561498 0.032 Uiso 1 1 calc R U . . .
C4K' C 1.5555(3) 0.7130(3) 0.45418(9) 0.0221(9) Uani 1 1 d . U . . .
H4K' H 1.509368 0.689898 0.478522 0.026 Uiso 1 1 calc R U . . .
C6D C 1.0140(3) 0.9042(3) 0.73229(10) 0.0282(10) Uani 1 1 d . U . . .
C3G' C 1.2282(4) 0.9594(3) 0.07941(10) 0.0305(10) Uani 1 1 d . U . . .
H3GA H 1.261246 1.023131 0.065513 0.037 Uiso 1 1 calc R U . . .
C4C C 1.3310(3) 0.7806(3) 0.68209(10) 0.0250(9) Uani 1 1 d . U . . .
C4G C 1.2459(3) 0.7273(3) 0.20785(10) 0.0256(9) Uani 1 1 d . U . . .
C8D C 0.9824(3) 0.6830(3) 0.66836(10) 0.0287(10) Uani 1 1 d . U . . .
H8D H 0.979772 0.604720 0.661300 0.034 Uiso 1 1 calc R U . . .
C6A C 0.6765(3) 1.0374(3) 0.73772(10) 0.0279(10) Uani 1 1 d . U . . .
C2K C 1.5941(3) 0.4610(3) 0.26610(10) 0.0238(9) Uani 1 1 d . U . . .
C4G' C 1.3391(3) 0.8259(3) 0.08098(10) 0.0306(10) Uani 1 1 d . U . . .
H4G' H 1.310559 0.770796 0.064352 0.037 Uiso 1 1 calc R U . . .
C6L C 1.3168(3) -0.0176(3) 0.34543(10) 0.0240(9) Uani 1 1 d . U . . .
C5D C 0.9992(3) 0.8283(3) 0.70165(10) 0.0241(9) Uani 1 1 d . U . . .
C5A C 0.6544(3) 1.1410(3) 0.70938(10) 0.0279(9) Uani 1 1 d . U . . .
C1B' C 0.7112(3) 0.6597(3) 0.88563(10) 0.0265(9) Uani 1 1 d . U . . .
H1B' H 0.721943 0.572826 0.897024 0.032 Uiso 1 1 calc R U . . .
C2D C 0.9850(3) 1.0643(3) 0.67607(11) 0.0282(10) Uani 1 1 d . U . . .
C2L C 1.2799(3) 0.1512(3) 0.29168(10) 0.0223(9) Uani 1 1 d . U . . .
C2F C 1.3929(3) 0.0403(3) 0.82297(10) 0.0226(9) Uani 1 1 d . U . . .
C8AA C 0.8834(3) 1.1608(3) 0.46804(10) 0.0280(10) Uani 1 1 d . U . . .
H8AA H 0.793219 1.188340 0.482156 0.034 Uiso 1 1 calc R U . . .
C1G' C 1.2231(3) 0.8536(3) 0.14200(10) 0.0261(9) Uani 1 1 d . U . . .
H1G' H 1.149995 0.825430 0.134128 0.031 Uiso 1 1 calc R U . . .
C8G C 1.2475(3) 0.9203(3) 0.21262(10) 0.0273(9) Uani 1 1 d . U . . .
H8G H 1.244700 1.003123 0.204871 0.033 Uiso 1 1 calc R U . . .
C8K C 1.6210(3) 0.6822(3) 0.33124(10) 0.0269(10) Uani 1 1 d . U . . .
H8K H 1.623483 0.760032 0.338863 0.032 Uiso 1 1 calc R U . . .
C5L' C 1.0926(3) 0.4387(3) 0.46256(11) 0.0276(10) Uani 1 1 d . U . . .
H5LA H 1.074238 0.529750 0.465194 0.033 Uiso 1 1 calc R U . . .
H5LB H 1.073668 0.428722 0.434230 0.033 Uiso 1 1 calc R U . . .
C6G C 1.2661(3) 0.6562(3) 0.27884(10) 0.0242(9) Uani 1 1 d . U . . .
C8C C 1.3361(3) 0.9638(3) 0.68342(11) 0.0309(10) Uani 1 1 d . U . . .
H8C H 1.336132 1.044435 0.673898 0.037 Uiso 1 1 calc DR U . . .
C8L C 1.3275(3) 0.3572(3) 0.35769(9) 0.0231(9) Uani 1 1 d . U . . .
H8L H 1.333283 0.432975 0.365943 0.028 Uiso 1 1 calc R U . . .
C6H C 0.5949(3) 0.9667(3) 0.25226(10) 0.0234(9) Uani 1 1 d . U . . .
C5H C 0.5756(3) 1.0638(3) 0.22212(10) 0.0284(9) Uani 1 1 d . U . . .
C4D' C 0.9966(4) 0.6006(3) 0.56212(11) 0.0322(10) Uani 1 1 d D U . . .
H4D' H 0.942773 0.578883 0.541932 0.039 Uiso 0.75 1 calc R U P A 1
H4DA H 0.938712 0.587511 0.541233 0.039 Uiso 0.25 1 calc R U P B 2
C3L' C 1.3307(3) 0.4296(3) 0.45175(10) 0.0256(9) Uani 1 1 d . U . . .
H3LA H 1.284122 0.482847 0.427266 0.031 Uiso 1 1 calc R U . . .
C7AA C 0.8760(3) 1.2345(3) 0.42729(10) 0.0268(10) Uani 1 1 d . U . . .
H7AA H 0.791265 1.248511 0.412937 0.032 Uiso 1 1 calc R U . . .
H7AB H 0.882822 1.317508 0.430455 0.032 Uiso 1 1 calc R U . . .
C1L' C 1.3942(3) 0.2259(3) 0.42574(10) 0.0272(10) Uani 1 1 d . U . . .
H1L' H 1.463849 0.137469 0.429425 0.033 Uiso 1 1 calc R U . . .
C1C' C 1.3298(3) 0.8893(3) 0.61398(10) 0.0275(9) Uani 1 1 d . U . . .
H1C' H 1.290950 0.827855 0.605653 0.033 Uiso 1 1 calc R U . . .
C8A C 0.6240(4) 1.3199(3) 0.67914(10) 0.0338(10) Uani 1 1 d . U . . .
H8A H 0.613516 1.406144 0.674027 0.041 Uiso 1 1 calc R U . . .
C6F C 1.3560(3) 0.2083(3) 0.76915(10) 0.0277(10) Uani 1 1 d . U . . .
C2C C 1.3254(3) 0.5909(3) 0.70043(10) 0.0270(9) Uani 1 1 d . U . . .
C3K C 1.6090(3) 0.5358(3) 0.29614(10) 0.0243(9) Uani 1 1 d . U . . .
C8H C 0.5537(3) 1.2332(3) 0.18647(10) 0.0288(9) Uani 1 1 d . U . . .
H8H H 0.548265 1.316657 0.178353 0.035 Uiso 1 1 calc R U . . .
C3K' C 1.7094(3) 0.6478(3) 0.45910(10) 0.0264(9) Uani 1 1 d . U . . .
H3KA H 1.748692 0.707484 0.468697 0.032 Uiso 1 1 calc R U . . .
C2H' C 0.3867(4) 1.2118(3) 0.10045(11) 0.0330(10) Uani 1 1 d . U . . .
H2HC H 0.367081 1.137181 0.094007 0.040 Uiso 1 1 calc R U . . .
H2HD H 0.319464 1.260130 0.120662 0.040 Uiso 1 1 calc R U . . .
C3F' C 1.3989(3) 0.4982(3) 0.93090(10) 0.0277(9) Uani 1 1 d . U . . .
H3FA H 1.352627 0.551306 0.906363 0.033 Uiso 1 1 calc R U . . .
C2K' C 1.7560(3) 0.6120(3) 0.41640(10) 0.0276(10) Uani 1 1 d . U . . .
H2KA H 1.844812 0.539790 0.416190 0.033 Uiso 1 1 calc R U . . .
H2KB H 1.762300 0.684941 0.399568 0.033 Uiso 1 1 calc R U . . .
C8E C 1.0489(3) 0.1321(3) 0.81723(10) 0.0257(9) Uani 1 1 d . U . . .
H8E H 1.053484 0.049557 0.826197 0.031 Uiso 1 1 calc R U . . .
C5F C 1.3756(3) 0.2790(3) 0.80010(10) 0.0275(9) Uani 1 1 d . U . . .
C2E' C 0.9481(4) 0.3043(3) 0.90667(10) 0.0304(10) Uani 1 1 d . U . . .
H2EC H 0.867248 0.325914 0.889589 0.036 Uiso 1 1 calc R U . . .
H2ED H 0.960845 0.383575 0.911703 0.036 Uiso 1 1 calc R U . . .
C4AA C 0.9428(3) 1.3343(3) 0.26786(10) 0.0260(9) Uani 1 1 d . U . . .
C1A' C 0.6195(3) 1.2797(3) 0.60661(10) 0.0307(10) Uani 1 1 d . U . . .
H1A' H 0.627743 1.206313 0.590427 0.037 Uiso 1 1 calc R U . . .
C8B C 0.7013(3) 0.7626(3) 0.81470(10) 0.0285(10) Uani 1 1 d . U . . .
H8B H 0.704456 0.840088 0.822309 0.034 Uiso 1 1 calc R U . . .
C5A' C 0.6887(4) 1.5353(3) 0.61464(11) 0.0321(10) Uani 1 1 d . U . . .
H5AA H 0.686436 1.616297 0.601073 0.039 Uiso 1 1 calc R U . . .
H5AB H 0.603771 1.553021 0.630599 0.039 Uiso 1 1 calc R U . . .
C3A' C 0.5636(3) 1.4701(3) 0.56345(10) 0.0307(10) Uani 1 1 d . U . . .
H3AB H 0.507984 1.563497 0.561852 0.037 Uiso 1 1 calc R U . . .
C1H' C 0.5297(3) 1.1719(3) 0.11561(10) 0.0287(9) Uani 1 1 d . U . . .
H1H' H 0.589198 1.092353 0.102806 0.034 Uiso 1 1 calc R U . . .
C6C C 1.3439(3) 0.7228(3) 0.75372(10) 0.0302(10) Uani 1 1 d . U . . .
C4A C 0.6346(3) 1.1279(3) 0.66919(10) 0.0273(9) Uani 1 1 d . U . . .
O5D' O 1.0385(4) 0.4003(3) 0.60422(13) 0.0636(10) Uani 0.75 1 d D U P C 1
H5D' H 0.999827 0.431761 0.625696 0.095 Uiso 0.75 1 calc DR U P C 1
C8I C 0.8986(3) 0.6305(3) 0.18676(10) 0.0302(10) Uani 1 1 d . U . . .
H8I H 0.893939 0.554298 0.178507 0.036 Uiso 1 1 calc R U . . .
C2L' C 1.4538(3) 0.3194(3) 0.43808(10) 0.0277(9) Uani 1 1 d . U . . .
H2LA H 1.519085 0.281931 0.460418 0.033 Uiso 1 1 calc R U . . .
H2LB H 1.499976 0.346342 0.414873 0.033 Uiso 1 1 calc R U . . .
C4E C 1.0490(3) 0.3242(3) 0.81840(10) 0.0246(9) Uani 1 1 d . U . . .
C3H' C 0.3860(4) 1.2941(3) 0.06306(11) 0.0384(11) Uani 1 1 d . U . . .
H3HA H 0.292363 1.356569 0.056704 0.046 Uiso 1 1 calc R U . . .
C6B C 0.6806(3) 0.5388(3) 0.74948(11) 0.0285(9) Uani 1 1 d . U . . .
C5B' C 0.5695(4) 0.9346(3) 0.93638(12) 0.0381(11) Uani 1 1 d . U . . .
H5BA H 0.588049 0.963361 0.962210 0.046 Uiso 1 1 calc R U . . .
H5BB H 0.620089 0.962010 0.914502 0.046 Uiso 1 1 calc R U . . .
C2B C 0.6978(3) 0.3833(3) 0.80662(10) 0.0234(9) Uani 1 1 d . U . . .
C4D C 0.9789(3) 0.8766(3) 0.66250(10) 0.0246(9) Uani 1 1 d . U . . .
C3E' C 0.9332(4) 0.2347(3) 0.94636(11) 0.0334(10) Uani 1 1 d . U . . .
H3E' H 0.835699 0.260214 0.954594 0.040 Uiso 1 1 calc R U . . .
C2A C 0.6509(3) 0.9275(3) 0.68046(10) 0.0251(9) Uani 1 1 d . U . . .
C8F C 1.3914(3) 0.4201(3) 0.83525(10) 0.0279(10) Uani 1 1 d . U . . .
H8F H 1.391296 0.498164 0.843487 0.034 Uiso 1 1 calc R U . . .
O5I' O 0.8019(3) 0.4270(3) 0.08307(10) 0.0679(11) Uani 1 1 d . U . . .
H5I' H 0.739013 0.482654 0.095229 0.102 Uiso 1 1 calc DR U . . .
O62 O 1.2747(4) 0.2838(3) 0.65074(10) 0.0857(15) Uani 1 1 d G . . . .
H62A H 1.202604 0.278349 0.662521 0.129 Uiso 1 1 d G U . . .
H62B H 1.280098 0.355476 0.655837 0.129 Uiso 1 1 d DG U . . .
C1F' C 1.4498(3) 0.2967(3) 0.90444(10) 0.0265(9) Uani 1 1 d . U . . .
H1F' H 1.509938 0.205681 0.910678 0.032 Uiso 1 1 calc R U . . .
C5AA C 0.9733(3) 1.0712(3) 0.33659(10) 0.0264(9) Uani 1 1 d . U . . .
H5AC H 0.977060 0.988749 0.345400 0.032 Uiso 1 1 calc R U . . .
C2D' C 1.0805(4) 0.7589(3) 0.57245(11) 0.0341(10) Uani 1 1 d . U . . .
H2DC H 1.160398 0.716298 0.589999 0.041 Uiso 1 1 calc R U . . .
H2DD H 1.084524 0.838724 0.559823 0.041 Uiso 1 1 calc R U . . .
C0AA C 0.8234(4) 0.9720(3) 0.44927(11) 0.0323(10) Uani 1 1 d . U . . .
H0AB H 0.867890 0.883253 0.441313 0.039 Uiso 1 1 calc R U . . .
H0AC H 0.773914 0.970559 0.475080 0.039 Uiso 1 1 calc R U . . .
C1E' C 1.0730(4) 0.2113(3) 0.88656(10) 0.0302(10) Uani 1 1 d . U . . .
H1E' H 1.155755 0.225984 0.893715 0.036 Uiso 1 1 calc R U . . .
C4C' C 1.4688(4) 0.8950(4) 0.55867(11) 0.0398(11) Uani 1 1 d . U . . .
H4C' H 1.487410 0.823224 0.540688 0.048 Uiso 1 1 calc R U . . .
C4F' C 1.3074(4) 0.4366(3) 0.95108(11) 0.0307(10) Uani 1 1 d . U . . .
H4F' H 1.335270 0.409012 0.979844 0.037 Uiso 1 1 calc R U . . .
C1D' C 0.9500(3) 0.7851(3) 0.59653(10) 0.0267(9) Uani 1 1 d . U . . .
H1D' H 0.880367 0.869180 0.586937 0.032 Uiso 1 1 calc R U . . .
C3C' C 1.3236(4) 0.9936(4) 0.55002(11) 0.0404(11) Uani 1 1 d . U . . .
H3CA H 1.322984 1.075739 0.537033 0.048 Uiso 1 1 calc R U . . .
C2F' C 1.5216(3) 0.3820(3) 0.91715(11) 0.0288(10) Uani 1 1 d . U . . .
H2FC H 1.570856 0.405686 0.894097 0.035 Uiso 1 1 calc R U . . .
H2FD H 1.585289 0.340726 0.939628 0.035 Uiso 1 1 calc R U . . .
C2B' C 0.8215(3) 0.6954(3) 0.90163(10) 0.0264(9) Uani 1 1 d . U . . .
H2BC H 0.910574 0.623484 0.901448 0.032 Uiso 1 1 calc R U . . .
H2BD H 0.828490 0.769879 0.885892 0.032 Uiso 1 1 calc R U . . .
O3I' O 0.9018(4) 0.7679(4) 0.02593(9) 0.1026(12) Uani 1 1 d . U . . .
H3I' H 0.961443 0.785447 0.012523 0.154 Uiso 1 1 calc R U . . .
C4E' C 0.9954(4) 0.0947(3) 0.93626(11) 0.0337(10) Uani 1 1 d . U . . .
H4E' H 1.052706 0.044527 0.959554 0.040 Uiso 1 1 calc R U . . .
C2A' C 0.4999(3) 1.3991(4) 0.59115(11) 0.0352(10) Uani 1 1 d . U . . .
H2AC H 0.434734 1.375746 0.576387 0.042 Uiso 1 1 calc R U . . .
H2AD H 0.451850 1.450678 0.613898 0.042 Uiso 1 1 calc R U . . .
C2G' C 1.1939(4) 0.9859(3) 0.12388(11) 0.0315(10) Uani 1 1 d . U . . .
H2GC H 1.252674 1.024085 0.135377 0.038 Uiso 1 1 calc R U . . .
H2GD H 1.097607 1.042007 0.127681 0.038 Uiso 1 1 calc R U . . .
C4I C 0.8929(3) 0.8259(3) 0.18356(10) 0.0277(9) Uani 1 1 d . U . . .
C3B' C 0.7712(4) 0.7267(3) 0.94411(11) 0.0324(10) Uani 1 1 d . U . . .
H3BA H 0.809759 0.784693 0.955283 0.039 Uiso 1 1 calc R U . . .
C5G' C 1.4780(4) 0.8170(3) 0.06729(12) 0.0398(11) Uani 1 1 d . U . . .
H5GA H 1.544650 0.731587 0.075891 0.048 Uiso 1 1 calc R U . . .
H5GB H 1.480248 0.825512 0.037312 0.048 Uiso 1 1 calc R U . . .
C1I' C 0.8664(4) 0.7448(4) 0.11677(11) 0.0382(10) Uani 1 1 d . U . . .
H1I' H 0.805242 0.833460 0.107964 0.046 Uiso 1 1 calc R U . . .
C5E' C 0.8917(4) 0.0366(4) 0.92832(11) 0.0410(11) Uani 1 1 d . U . . .
H5EA H 0.940264 -0.052019 0.920674 0.049 Uiso 1 1 calc R U . . .
H5EB H 0.839691 0.034213 0.953556 0.049 Uiso 1 1 calc R U . . .
C2I' C 0.9984(4) 0.7082(4) 0.09342(11) 0.0452(11) Uani 1 1 d . U . . .
H2IC H 1.072301 0.639536 0.108341 0.054 Uiso 1 1 calc R U . . .
H2ID H 1.024664 0.782185 0.087728 0.054 Uiso 1 1 calc R U . . .
C5F' C 1.1604(4) 0.5211(4) 0.94969(14) 0.0448(13) Uani 1 1 d . U . . .
H5FA H 1.149417 0.606435 0.957773 0.054 Uiso 1 1 calc R U . . .
H5FB H 1.128485 0.530561 0.921495 0.054 Uiso 1 1 calc R U . . .
C4H' C 0.4780(4) 1.3615(3) 0.07439(12) 0.0400(11) Uani 1 1 d . U . . .
H4H' H 0.529298 1.373999 0.049637 0.048 Uiso 1 1 calc R U . . .
C5H' C 0.4095(5) 1.4852(4) 0.09240(13) 0.0548(14) Uani 1 1 d . U . . .
H5HA H 0.478544 1.513758 0.102534 0.066 Uiso 1 1 calc R U . . .
H5HB H 0.356749 1.549217 0.071252 0.066 Uiso 1 1 calc R U . . .
C3I' C 0.9660(5) 0.6628(4) 0.05476(13) 0.0624(13) Uani 1 1 d . U . . .
H3IA H 1.047060 0.595254 0.043037 0.075 Uiso 1 1 calc R U . . .
C2C' C 1.2602(5) 1.0077(4) 0.59270(11) 0.0497(14) Uani 1 1 d . U . . .
H2CC H 1.272916 1.077542 0.605893 0.060 Uiso 1 1 calc DR U . . .
H2CD H 1.161996 1.025789 0.591593 0.060 Uiso 1 1 calc R U . . .
C5I' C 0.9098(5) 0.4717(4) 0.07326(15) 0.0649(15) Uani 1 1 d . U . . .
H5IA H 0.955710 0.436066 0.047814 0.078 Uiso 1 1 calc R U . . .
H5IB H 0.977612 0.442719 0.095151 0.078 Uiso 1 1 calc R U . . .
C4I' C 0.8526(5) 0.6135(4) 0.06840(12) 0.0559(12) Uani 1 1 d . U . . .
H4I' H 0.776098 0.644913 0.048755 0.067 Uiso 1 1 calc R U . . .
C5C' C 1.5819(5) 0.9405(5) 0.55367(14) 0.0653(14) Uani 1 1 d . U . . .
H5CA H 1.665290 0.875119 0.565600 0.078 Uiso 1 1 calc R U . . .
H5CB H 1.599409 0.954035 0.524460 0.078 Uiso 1 1 calc R U . . .
O8 O 1.1558(6) 1.2427(6) 0.17359(17) 0.0578(19) Uani 0.5 1 d G . P . .
H8J H 1.111960 1.252748 0.196537 0.087 Uiso 0.5 1 d G U P . .
H8M H 1.095425 1.288633 0.155912 0.087 Uiso 0.5 1 d G U P . .
O1 O 0.7320(5) 1.0567(5) 1.02995(15) 0.0367(13) Uani 0.5 1 d G U P D 1
H1J H 0.737114 1.087191 1.052879 0.055 Uiso 0.5 1 d G U P D 1
H1M H 0.770345 0.974074 1.032240 0.055 Uiso 0.5 1 d G U P D 1
C5D' C 1.0903(6) 0.4767(5) 0.5854(2) 0.0815(7) Uani 0.75 1 d D U P C 1
H5DA H 1.158683 0.426466 0.565741 0.098 Uiso 0.75 1 calc R U P C 1
H5DB H 1.139815 0.501430 0.605677 0.098 Uiso 0.75 1 calc R U P C 1
H6LA H 1.308(2) -0.1842(14) 0.3364(5) 0.083(16) Uiso 1 1 d D . . . .
H6LB H 1.340(4) -0.171(3) 0.3783(4) 0.059(13) Uiso 1 1 d D . . . .
O3AA O 1.1732(7) 0.4889(9) 0.5966(3) 0.0695(8) Uani 0.25 1 d D U P C 2
H3AA H 1.236416 0.418742 0.602314 0.104 Uiso 0.25 1 calc DR U P C 2
O4AA O 0.7081(8) 0.9286(10) 1.0293(3) 0.113(4) Uani 0.5 1 d G U P E 2
H4AC H 0.669611 0.922324 1.052594 0.169 Uiso 0.5 1 d G U P E 2
H4AD H 0.652495 0.991563 1.014377 0.169 Uiso 0.5 1 d G U P E 2
O2 O 0.7100(8) 1.1403(10) 1.0128(3) 0.134(4) Uani 0.5 1 d G U P F 2
H2A H 0.704213 1.129319 0.987346 0.201 Uiso 0.5 1 d G U P F 2
H2B H 0.643567 1.123936 1.024496 0.201 Uiso 0.5 1 d G U P F 2
C5 C 1.0802(8) 0.4706(9) 0.5805(4) 0.0761(4) Uani 0.25 1 d D U P C 2
H5A H 1.026997 0.440441 0.600836 0.091 Uiso 0.25 1 calc R U P C 2
H5B H 1.115423 0.408074 0.559536 0.091 Uiso 0.25 1 calc R U P C 2
O3 O 1.0113(3) 0.2573(2) 0.97769(8) 0.0380(8) Uani 1 1 d . U . . .
H3 H 0.972368 0.257345 1.000226 0.057 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
O4L' C4L' 1.452(4) . ?
O4L' C1L' 1.431(4) . ?
O4D' C4D' 1.444(4) . ?
O4D' C1D' 1.409(5) . ?
O4K' C1K' 1.442(4) . ?
O4K' C4K' 1.454(4) . ?
O3K' H3K' 0.8400 . ?
O3K' C3K' 1.416(4) . ?
O4A' C4A' 1.444(4) . ?
O4A' C1A' 1.440(5) . ?
O4B' C4B' 1.459(4) . ?
O4B' C1B' 1.434(4) . ?
O4F' C1F' 1.421(4) . ?
O4F' C4F' 1.452(4) . ?
O3D' H3D' 0.8400 . ?
O3D' C3D' 1.415(4) . ?
O6C C6C 1.251(4) . ?
O4G' C4G' 1.450(4) . ?
O4G' C1G' 1.433(4) . ?
O6I C6I 1.233(4) . ?
O3A' H3A' 0.8400 . ?
O3A' C3A' 1.454(4) . ?
O3L' H3L' 0.8400 . ?
O3L' C3L' 1.419(4) . ?
O5K' H5K' 0.8400 . ?
O5K' C5K' 1.442(4) . ?
O6A C6A 1.249(4) . ?
O2L C2L 1.246(4) . ?
O2AA C9AA 1.457(4) . ?
O2AA C6AA 1.437(4) . ?
O5B' H5B' 0.8400 . ?
O5B' C5B' 1.445(5) . ?
O6E C6E 1.252(4) . ?
O31 H31A 0.8703 . ?
O31 H31B 0.7806 . ?
O5L' H5L' 0.8400 . ?
O5L' C5L' 1.423(4) . ?
O56 H56A 1.0414 . ?
O56 H56B 0.8716 . ?
O4C' C1C' 1.429(4) . ?
O4C' C4C' 1.450(4) . ?
O6H C6H 1.250(4) . ?
O6D C6D 1.232(4) . ?
O64 H64A 0.8701 . ?
O64 H64B 0.8693 . ?
O6B C6B 1.243(4) . ?
O5A' H5A' 0.8400 . ?
O5A' C5A' 1.425(4) . ?
O14 H14 0.8400 . ?
O14 C0AA 1.424(4) . ?
O2K C2K 1.256(4) . ?
O46 H46A 0.8707 . ?
O46 H46B 0.8691 . ?
O1AA H1AA 0.8400 . ?
O1AA C8AA 1.425(5) . ?
O6G C6G 1.247(4) . ?
O0AA C4AA 1.252(4) . ?
O3B' H3B' 0.8400 . ?
O3B' C3B' 1.427(4) . ?
N1K H1K 0.8800 . ?
N1K C6K 1.366(4) . ?
N1K C2K 1.367(4) . ?
O5G' H5G' 0.8400 . ?
O5G' C5G' 1.419(5) . ?
O6F C6F 1.232(4) . ?
O4E' C1E' 1.432(4) . ?
O4E' C4E' 1.439(4) . ?
O29 H29A 0.8701 . ?
O29 H29B 0.8701 . ?
N3E C2E 1.317(4) . ?
N3E C4E 1.360(5) . ?
O4I' C1I' 1.402(5) . ?
O4I' C4I' 1.432(5) . ?
O3G' H3G' 0.8400 . ?
O3G' C3G' 1.423(5) . ?
O3H' H3H' 0.8400 . ?
O3H' C3H' 1.427(4) . ?
O63 H63A 0.8702 . ?
O63 H63B 0.8705 . ?
O3F' H3F' 0.8400 . ?
O3F' C3F' 1.419(5) . ?
O5E' H5E' 0.8400 . ?
O5E' C5E' 1.411(4) . ?
N7G C5G 1.374(5) . ?
N7G C8G 1.283(4) . ?
N5L C4L 1.357(4) . ?
N5L C6L 1.327(5) . ?
N9G C4G 1.365(4) . ?
N9G C1G' 1.447(4) . ?
N9G C8G 1.400(5) . ?
N1L H1L 0.8800 . ?
N1L C6L 1.363(4) . ?
N1L C2L 1.409(4) . ?
N5K C4K 1.349(4) . ?
N5K C6K 1.336(5) . ?
N9C C4C 1.382(4) . ?
N9C C8C 1.310(5) . ?
N9C C1C' 1.442(4) . ?
N9F C4F 1.396(5) . ?
N9F C8F 1.372(4) . ?
N9F C1F' 1.463(4) . ?
N6K H6KA 0.8818 . ?
N6K H6KB 0.8797 . ?
N6K C6K 1.349(4) . ?
N7K C4K 1.379(5) . ?
N7K C1K' 1.448(4) . ?
N7K C8K 1.377(4) . ?
N1AA C1AA 1.338(4) . ?
N1AA C2AA 1.359(5) . ?
N9D C8D 1.376(4) . ?
N9D C4D 1.372(5) . ?
N9D C1D' 1.478(4) . ?
N3AA C6AA 1.459(4) . ?
N3AA C2AA 1.368(4) . ?
N3AA C5AA 1.386(5) . ?
N3F C4F 1.341(4) . ?
N3F C2F 1.343(5) . ?
O4H' C1H' 1.415(5) . ?
O4H' C4H' 1.476(4) . ?
N7L C4L 1.374(5) . ?
N7L C8L 1.381(4) . ?
N7L C1L' 1.469(4) . ?
N1D H1D 0.8800 . ?
N1D C6D 1.386(5) . ?
N1D C2D 1.369(4) . ?
N1F H1F 0.8800 . ?
N1F C2F 1.365(4) . ?
N1F C6F 1.392(5) . ?
N3B C4B 1.337(5) . ?
N3B C2B 1.303(5) . ?
N1H H1H 0.8800 . ?
N1H C2H 1.364(4) . ?
N1H C6H 1.396(5) . ?
O30 H30A 0.8714 . ?
O30 H30B 0.8714 . ?
N1B H1B 0.8800 . ?
N1B C6B 1.386(5) . ?
N1B C2B 1.380(4) . ?
O3C' H3C' 0.8400 . ?
O3C' C3C' 1.402(6) . ?
N9L C3L 1.388(5) . ?
N9L C8L 1.311(4) . ?
N1A H1A 0.8800 . ?
N1A C6A 1.374(5) . ?
N1A C2A 1.362(5) . ?
N9B C4B 1.389(5) . ?
N9B C1B' 1.445(4) . ?
N9B C8B 1.372(5) . ?
N2A H2AA 0.8800 . ?
N2A H2AB 0.8800 . ?
N2A C2A 1.356(5) . ?
N1E H1E 0.8800 . ?
N1E C6E 1.400(5) . ?
N1E C2E 1.371(4) . ?
N7H C5H 1.385(5) . ?
N7H C8H 1.310(4) . ?
N1I H1I 0.8800 . ?
N1I C2I 1.356(4) . ?
N1I C6I 1.400(5) . ?
O32 H32A 0.8701 . ?
O32 H32B 0.8700 . ?
N2H H2HA 0.8842 . ?
N2H H2HB 0.8827 . ?
N2H C2H 1.363(5) . ?
N9H C4H 1.357(4) . ?
N9H C8H 1.375(5) . ?
N9H C1H' 1.474(4) . ?
N6L C6L 1.350(4) . ?
N6L H6LA 0.871(17) . ?
N6L H6LB 0.864(14) . ?
N7F C5F 1.393(5) . ?
N7F C8F 1.288(4) . ?
N0AA H0AA 0.8800 . ?
N0AA C1AA 1.399(4) . ?
N0AA C4AA 1.384(5) . ?
N9E C8E 1.380(5) . ?
N9E C4E 1.374(4) . ?
N9E C1E' 1.455(4) . ?
N9K C8K 1.321(5) . ?
N9K C3K 1.388(5) . ?
N4AA H4AA 0.8800 . ?
N4AA H4AB 0.8800 . ?
N4AA C1AA 1.321(5) . ?
N3D C2D 1.333(5) . ?
N3D C4D 1.365(4) . ?
N7A C5A 1.363(5) . ?
N7A C8A 1.300(4) . ?
N3G C2G 1.332(4) . ?
N3G C4G 1.343(5) . ?
N7I C5I 1.393(5) . ?
N7I C8I 1.323(5) . ?
N7D C8D 1.307(5) . ?
N7D C5D 1.385(5) . ?
N2I H2IA 0.8800 . ?
N2I H2IB 0.8800 . ?
N2I C2I 1.348(5) . ?
N9A C8A 1.376(5) . ?
N9A C1A' 1.452(4) . ?
N9A C4A 1.380(4) . ?
N2AA C3AA 1.383(5) . ?
N2AA C5AA 1.341(4) . ?
N7B C5B 1.402(5) . ?
N7B C8B 1.308(5) . ?
N2B H2BA 0.8800 . ?
N2B H2BB 0.8800 . ?
N2B C2B 1.352(4) . ?
N1C H1C 0.8800 . ?
N1C C2C 1.370(4) . ?
N1C C6C 1.394(5) . ?
N3A C4A 1.362(5) . ?
N3A C2A 1.313(4) . ?
N3C C4C 1.364(5) . ?
N3C C2C 1.328(4) . ?
O5F' H5F' 0.8400 . ?
O5F' C5F' 1.428(5) . ?
N1G H1G 0.8800 . ?
N1G C2G 1.369(4) . ?
N1G C6G 1.382(5) . ?
O52 H52A 0.8706 . ?
O52 H52B 0.8679 . ?
N3H C2H 1.326(4) . ?
N3H C4H 1.355(5) . ?
C4K C3K 1.374(4) . ?
N7C C5C 1.391(5) . ?
N7C C8C 1.282(5) . ?
N2G H2GA 0.8800 . ?
N2G H2GB 0.8800 . ?
N2G C2G 1.316(5) . ?
N3I C2I 1.329(5) . ?
N3I C4I 1.359(5) . ?
O7 H7A 0.8701 . ?
O7 H7B 0.8698 . ?
N2E H2EA 0.8807 . ?
N2E H2EB 0.8802 . ?
N2E C2E 1.355(5) . ?
O5H' H5H' 0.8400 . ?
O5H' C5H' 1.408(6) . ?
C4F C5F 1.368(5) . ?
O51 H51A 0.8715 . ?
O51 H51B 0.8708 . ?
N2F H2FA 0.8806 . ?
N2F H2FB 0.8803 . ?
N2F C2F 1.351(5) . ?
N2C H2CA 0.8815 . ?
N2C H2CB 0.8812 . ?
N2C C2C 1.340(5) . ?
O5C' H5C' 0.8400 . ?
O5C' C5C' 1.394(6) . ?
N7E C5E 1.394(5) . ?
N7E C8E 1.318(4) . ?
O65 H65A 0.8700 . ?
O65 H65B 0.8691 . ?
N2D H2DA 0.8800 . ?
N2D H2DB 0.8800 . ?
N2D C2D 1.335(5) . ?
N9I C8I 1.369(4) . ?
N9I C4I 1.373(5) . ?
N9I C1I' 1.463(5) . ?
C9AA H9AA 1.0000 . ?
C9AA C8AA 1.527(5) . ?
C9AA C0AA 1.504(6) . ?
C4B' H4B' 1.0000 . ?
C4B' C5B' 1.501(5) . ?
C4B' C3B' 1.534(5) . ?
C1K' H1K' 1.0000 . ?
C1K' C2K' 1.532(6) . ?
C3AA C2AA 1.363(5) . ?
C3AA C4AA 1.413(5) . ?
C3L C4L 1.366(4) . ?
C3L C2L 1.403(5) . ?
C6E C5E 1.388(5) . ?
C4B C5B 1.386(5) . ?
C5G C4G 1.392(5) . ?
C5G C6G 1.436(5) . ?
C6AA H6AA 1.0000 . ?
C6AA C7AA 1.510(4) . ?
C4L' H4L' 1.0000 . ?
C4L' C5L' 1.513(4) . ?
C4L' C3L' 1.538(5) . ?
C6I C5I 1.419(5) . ?
C3D' H3DA 1.0000 . ?
C3D' C4D' 1.512(6) . ?
C3D' C2D' 1.517(6) . ?
C5K' H5KA 0.9900 . ?
C5K' H5KB 0.9900 . ?
C5K' C4K' 1.504(5) . ?
C5B C6B 1.416(5) . ?
C5E C4E 1.371(5) . ?
C5I C4I 1.373(5) . ?
C5C C4C 1.395(5) . ?
C5C C6C 1.405(5) . ?
C4H C5H 1.400(5) . ?
C4A' H4A' 1.0000 . ?
C4A' C5A' 1.533(5) . ?
C4A' C3A' 1.517(5) . ?
C4K' H4K' 1.0000 . ?
C4K' C3K' 1.531(4) . ?
C6D C5D 1.430(5) . ?
C3G' H3GA 1.0000 . ?
C3G' C4G' 1.529(4) . ?
C3G' C2G' 1.527(5) . ?
C8D H8D 0.9500 . ?
C6A C5A 1.405(5) . ?
C2K C3K 1.407(5) . ?
C4G' H4G' 1.0000 . ?
C4G' C5G' 1.502(6) . ?
C5D C4D 1.362(5) . ?
C5A C4A 1.382(5) . ?
C1B' H1B' 1.0000 . ?
C1B' C2B' 1.509(6) . ?
C8AA H8AA 1.0000 . ?
C8AA C7AA 1.525(5) . ?
C1G' H1G' 1.0000 . ?
C1G' C2G' 1.502(5) . ?
C8G H8G 0.9500 . ?
C8K H8K 0.9500 . ?
C5L' H5LA 0.9900 . ?
C5L' H5LB 0.9900 . ?
C8C H8C 0.9500 . ?
C8L H8L 0.9500 . ?
C6H C5H 1.395(5) . ?
C4D' H4D' 1.0000 . ?
C4D' H4DA 1.0000 . ?
C4D' C5D' 1.551(6) . ?
C4D' C5 1.504(10) . ?
C3L' H3LA 1.0000 . ?
C3L' C2L' 1.511(4) . ?
C7AA H7AA 0.9900 . ?
C7AA H7AB 0.9900 . ?
C1L' H1L' 1.0000 . ?
C1L' C2L' 1.521(6) . ?
C1C' H1C' 1.0000 . ?
C1C' C2C' 1.416(5) . ?
C8A H8A 0.9500 . ?
C6F C5F 1.417(5) . ?
C8H H8H 0.9500 . ?
C3K' H3KA 1.0000 . ?
C3K' C2K' 1.512(5) . ?
C2H' H2HC 0.9900 . ?
C2H' H2HD 0.9900 . ?
C2H' C1H' 1.511(5) . ?
C2H' C3H' 1.497(5) . ?
C3F' H3FA 1.0000 . ?
C3F' C4F' 1.518(6) . ?
C3F' C2F' 1.546(4) . ?
C2K' H2KA 0.9900 . ?
C2K' H2KB 0.9900 . ?
C8E H8E 0.9500 . ?
C2E' H2EC 0.9900 . ?
C2E' H2ED 0.9900 . ?
C2E' C3E' 1.521(5) . ?
C2E' C1E' 1.515(4) . ?
C1A' H1A' 1.0000 . ?
C1A' C2A' 1.537(4) . ?
C8B H8B 0.9500 . ?
C5A' H5AA 0.9900 . ?
C5A' H5AB 0.9900 . ?
C3A' H3AB 1.0000 . ?
C3A' C2A' 1.492(6) . ?
C1H' H1H' 1.0000 . ?
O5D' H5D' 0.8400 . ?
O5D' C5D' 1.312(7) . ?
C8I H8I 0.9500 . ?
C2L' H2LA 0.9900 . ?
C2L' H2LB 0.9900 . ?
C3H' H3HA 1.0000 . ?
C3H' C4H' 1.530(7) . ?
C5B' H5BA 0.9900 . ?
C5B' H5BB 0.9900 . ?
C3E' H3E' 1.0000 . ?
C3E' C4E' 1.533(5) . ?
C3E' O3 1.452(5) . ?
C8F H8F 0.9500 . ?
O5I' H5I' 0.8400 . ?
O5I' C5I' 1.446(7) . ?
O62 H62A 0.8711 . ?
O62 H62B 0.8702 . ?
C1F' H1F' 1.0000 . ?
C1F' C2F' 1.538(6) . ?
C5AA H5AC 0.9500 . ?
C2D' H2DC 0.9900 . ?
C2D' H2DD 0.9900 . ?
C2D' C1D' 1.515(5) . ?
C0AA H0AB 0.9900 . ?
C0AA H0AC 0.9900 . ?
C1E' H1E' 1.0000 . ?
C4C' H4C' 1.0000 . ?
C4C' C3C' 1.549(5) . ?
C4C' C5C' 1.486(7) . ?
C4F' H4F' 1.0000 . ?
C4F' C5F' 1.494(5) . ?
C1D' H1D' 1.0000 . ?
C3C' H3CA 1.0000 . ?
C3C' C2C' 1.535(5) . ?
C2F' H2FC 0.9900 . ?
C2F' H2FD 0.9900 . ?
C2B' H2BC 0.9900 . ?
C2B' H2BD 0.9900 . ?
C2B' C3B' 1.504(5) . ?
O3I' H3I' 0.8400 . ?
O3I' C3I' 1.439(5) . ?
C4E' H4E' 1.0000 . ?
C4E' C5E' 1.530(6) . ?
C2A' H2AC 0.9900 . ?
C2A' H2AD 0.9900 . ?
C2G' H2GC 0.9900 . ?
C2G' H2GD 0.9900 . ?
C3B' H3BA 1.0000 . ?
C5G' H5GA 0.9900 . ?
C5G' H5GB 0.9900 . ?
C1I' H1I' 1.0000 . ?
C1I' C2I' 1.507(5) . ?
C5E' H5EA 0.9900 . ?
C5E' H5EB 0.9900 . ?
C2I' H2IC 0.9900 . ?
C2I' H2ID 0.9900 . ?
C2I' C3I' 1.513(6) . ?
C5F' H5FA 0.9900 . ?
C5F' H5FB 0.9900 . ?
C4H' H4H' 1.0000 . ?
C4H' C5H' 1.477(5) . ?
C5H' H5HA 0.9900 . ?
C5H' H5HB 0.9900 . ?
C3I' H3IA 1.0000 . ?
C3I' C4I' 1.560(7) . ?
C2C' H2CC 0.9900 . ?
C2C' H2CD 0.9900 . ?
C5I' H5IA 0.9900 . ?
C5I' H5IB 0.9900 . ?
C5I' C4I' 1.492(6) . ?
C4I' H4I' 1.0000 . ?
C5C' H5CA 0.9900 . ?
C5C' H5CB 0.9900 . ?
O8 H8J 0.8681 . ?
O8 H8M 0.8706 . ?
O1 H1J 0.8688 . ?
O1 H1M 0.8710 . ?
C5D' H5DA 0.9900 . ?
C5D' H5DB 0.9900 . ?
O3AA H3AA 0.8400 . ?
O3AA C5 1.235(12) . ?
O4AA H4AC 0.8701 . ?
O4AA H4AD 0.8702 . ?
O2 H2A 0.8699 . ?
O2 H2B 0.8695 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O3 H3 0.8400 . ?

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
C1L' O4L' C4L' 109.2(3) . . ?
C1D' O4D' C4D' 110.2(3) . . ?
C1K' O4K' C4K' 108.2(2) . . ?
C3K' O3K' H3K' 109.5 . . ?
C1A' O4A' C4A' 111.1(2) . . ?
C1B' O4B' C4B' 108.5(2) . . ?
C1F' O4F' C4F' 110.4(3) . . ?
C3D' O3D' H3D' 109.5 . . ?
C1G' O4G' C4G' 106.2(2) . . ?
C3A' O3A' H3A' 109.5 . . ?
C3L' O3L' H3L' 109.5 . . ?
C5K' O5K' H5K' 109.5 . . ?
C6AA O2AA C9AA 109.5(2) . . ?
C5B' O5B' H5B' 109.5 . . ?
H31A O31 H31B 131.7 . . ?
C5L' O5L' H5L' 109.5 . . ?
H56A O56 H56B 115.4 . . ?
C1C' O4C' C4C' 107.7(2) . . ?
H64A O64 H64B 104.5 . . ?
C5A' O5A' H5A' 109.5 . . ?
C0AA O14 H14 109.5 . . ?
H46A O46 H46B 109.7 . . ?
C8AA O1AA H1AA 109.5 . . ?
C3B' O3B' H3B' 109.5 . . ?
C6K N1K H1K 117.6 . . ?
C6K N1K C2K 124.8(3) . . ?
C2K N1K H1K 117.6 . . ?
C5G' O5G' H5G' 109.5 . . ?
C1E' O4E' C4E' 110.8(2) . . ?
H29A O29 H29B 109.5 . . ?
C2E N3E C4E 111.6(3) . . ?
C1I' O4I' C4I' 109.6(3) . . ?
C3G' O3G' H3G' 109.5 . . ?
C3H' O3H' H3H' 109.5 . . ?
H63A O63 H63B 104.5 . . ?
C3F' O3F' H3F' 109.5 . . ?
C5E' O5E' H5E' 109.5 . . ?
C8G N7G C5G 106.3(3) . . ?
C6L N5L C4L 111.3(3) . . ?
C4G N9G C1G' 124.5(3) . . ?
C4G N9G C8G 107.2(3) . . ?
C8G N9G C1G' 128.3(3) . . ?
C6L N1L H1L 117.9 . . ?
C6L N1L C2L 124.2(3) . . ?
C2L N1L H1L 117.9 . . ?
C6K N5K C4K 111.7(3) . . ?
C4C N9C C1C' 123.8(3) . . ?
C8C N9C C4C 103.6(3) . . ?
C8C N9C C1C' 132.4(3) . . ?
C4F N9F C1F' 124.8(3) . . ?
C8F N9F C4F 105.5(3) . . ?
C8F N9F C1F' 129.6(3) . . ?
H6KA N6K H6KB 109.3 . . ?
C6K N6K H6KA 110.0 . . ?
C6K N6K H6KB 108.6 . . ?
C4K N7K C1K' 125.8(3) . . ?
C8K N7K C4K 106.5(3) . . ?
C8K N7K C1K' 127.7(3) . . ?
C1AA N1AA C2AA 111.5(3) . . ?
C8D N9D C1D' 126.2(3) . . ?
C4D N9D C8D 105.5(3) . . ?
C4D N9D C1D' 128.2(3) . . ?
C2AA N3AA C6AA 124.7(3) . . ?
C2AA N3AA C5AA 107.6(3) . . ?
C5AA N3AA C6AA 127.6(3) . . ?
C4F N3F C2F 111.5(3) . . ?
C1H' O4H' C4H' 109.2(3) . . ?
C4L N7L C8L 105.7(3) . . ?
C4L N7L C1L' 124.9(3) . . ?
C8L N7L C1L' 129.3(3) . . ?
C6D N1D H1D 117.1 . . ?
C2D N1D H1D 117.1 . . ?
C2D N1D C6D 125.8(3) . . ?
C2F N1F H1F 117.5 . . ?
C2F N1F C6F 125.0(3) . . ?
C6F N1F H1F 117.5 . . ?
C2B N3B C4B 111.9(3) . . ?
C2H N1H H1H 117.8 . . ?
C2H N1H C6H 124.4(3) . . ?
C6H N1H H1H 117.8 . . ?
H30A O30 H30B 104.4 . . ?
C6B N1B H1B 117.2 . . ?
C2B N1B H1B 117.2 . . ?
C2B N1B C6B 125.6(3) . . ?
C3C' O3C' H3C' 109.5 . . ?
C8L N9L C3L 103.9(3) . . ?
C6A N1A H1A 117.5 . . ?
C2A N1A H1A 117.5 . . ?
C2A N1A C6A 125.0(3) . . ?
C4B N9B C1B' 124.4(3) . . ?
C8B N9B C4B 107.3(3) . . ?
C8B N9B C1B' 128.2(3) . . ?
H2AA N2A H2AB 120.0 . . ?
C2A N2A H2AA 120.0 . . ?
C2A N2A H2AB 120.0 . . ?
C6E N1E H1E 117.6 . . ?
C2E N1E H1E 117.6 . . ?
C2E N1E C6E 124.8(3) . . ?
C8H N7H C5H 104.2(3) . . ?
C2I N1I H1I 117.3 . . ?
C2I N1I C6I 125.4(3) . . ?
C6I N1I H1I 117.3 . . ?
H32A O32 H32B 104.4 . . ?
H2HA N2H H2HB 109.2 . . ?
C2H N2H H2HA 108.9 . . ?
C2H N2H H2HB 109.6 . . ?
C4H N9H C8H 106.6(3) . . ?
C4H N9H C1H' 126.6(3) . . ?
C8H N9H C1H' 126.5(3) . . ?
C6L N6L H6LA 124.9(12) . . ?
C6L N6L H6LB 119(2) . . ?
H6LA N6L H6LB 116(2) . . ?
C8F N7F C5F 103.9(3) . . ?
C1AA N0AA H0AA 117.3 . . ?
C4AA N0AA H0AA 117.3 . . ?
C4AA N0AA C1AA 125.4(3) . . ?
C8E N9E C1E' 131.3(3) . . ?
C4E N9E C8E 105.7(3) . . ?
C4E N9E C1E' 123.0(3) . . ?
C8K N9K C3K 104.8(3) . . ?
H4AA N4AA H4AB 120.0 . . ?
C1AA N4AA H4AA 120.0 . . ?
C1AA N4AA H4AB 120.0 . . ?
C2D N3D C4D 112.6(3) . . ?
C8A N7A C5A 105.4(3) . . ?
C2G N3G C4G 112.7(3) . . ?
C8I N7I C5I 103.1(3) . . ?
C8D N7D C5D 104.0(3) . . ?
H2IA N2I H2IB 120.0 . . ?
C2I N2I H2IA 120.0 . . ?
C2I N2I H2IB 120.0 . . ?
C8A N9A C1A' 122.6(3) . . ?
C8A N9A C4A 105.7(3) . . ?
C4A N9A C1A' 130.3(3) . . ?
C5AA N2AA C3AA 105.0(3) . . ?
C8B N7B C5B 104.3(3) . . ?
H2BA N2B H2BB 120.0 . . ?
C2B N2B H2BA 120.0 . . ?
C2B N2B H2BB 120.0 . . ?
C2C N1C H1C 117.2 . . ?
C2C N1C C6C 125.7(3) . . ?
C6C N1C H1C 117.2 . . ?
C2A N3A C4A 112.9(3) . . ?
C2C N3C C4C 111.6(3) . . ?
C5F' O5F' H5F' 109.5 . . ?
C2G N1G H1G 116.9 . . ?
C2G N1G C6G 126.2(3) . . ?
C6G N1G H1G 116.9 . . ?
H52A O52 H52B 104.6 . . ?
C2H N3H C4H 111.1(3) . . ?
N5K C4K N7K 125.8(3) . . ?
N5K C4K C3K 128.3(3) . . ?
C3K C4K N7K 105.9(3) . . ?
C8C N7C C5C 100.8(3) . . ?
H2GA N2G H2GB 120.0 . . ?
C2G N2G H2GA 120.0 . . ?
C2G N2G H2GB 120.0 . . ?
C2I N3I C4I 111.3(3) . . ?
H7A O7 H7B 104.5 . . ?
H2EA N2E H2EB 109.6 . . ?
C2E N2E H2EA 109.1 . . ?
C2E N2E H2EB 108.8 . . ?
C5H' O5H' H5H' 109.5 . . ?
N3F C4F N9F 125.7(3) . . ?
N3F C4F C5F 129.5(3) . . ?
C5F C4F N9F 104.8(3) . . ?
H51A O51 H51B 104.6 . . ?
H2FA N2F H2FB 109.5 . . ?
C2F N2F H2FA 109.2 . . ?
C2F N2F H2FB 109.2 . . ?
H2CA N2C H2CB 109.4 . . ?
C2C N2C H2CA 109.6 . . ?
C2C N2C H2CB 108.9 . . ?
C5C' O5C' H5C' 109.5 . . ?
C8E N7E C5E 104.4(3) . . ?
H65A O65 H65B 109.4 . . ?
H2DA N2D H2DB 120.0 . . ?
C2D N2D H2DA 120.0 . . ?
C2D N2D H2DB 120.0 . . ?
N2I C2I N1I 117.2(3) . . ?
N3I C2I N1I 124.4(3) . . ?
N3I C2I N2I 118.4(3) . . ?
C8I N9I C4I 106.7(3) . . ?
C8I N9I C1I' 127.6(3) . . ?
C4I N9I C1I' 125.6(3) . . ?
O2AA C9AA H9AA 107.8 . . ?
O2AA C9AA C8AA 105.1(3) . . ?
O2AA C9AA C0AA 110.5(3) . . ?
C8AA C9AA H9AA 107.8 . . ?
C0AA C9AA H9AA 107.8 . . ?
C0AA C9AA C8AA 117.5(3) . . ?
O4B' C4B' H4B' 110.0 . . ?
O4B' C4B' C5B' 108.7(3) . . ?
O4B' C4B' C3B' 105.5(2) . . ?
C5B' C4B' H4B' 110.0 . . ?
C5B' C4B' C3B' 112.5(4) . . ?
C3B' C4B' H4B' 110.0 . . ?
N1AA C1AA N0AA 122.6(3) . . ?
N4AA C1AA N1AA 120.8(3) . . ?
N4AA C1AA N0AA 116.6(3) . . ?
O4K' C1K' N7K 108.7(2) . . ?
O4K' C1K' H1K' 109.8 . . ?
O4K' C1K' C2K' 104.5(3) . . ?
N7K C1K' H1K' 109.8 . . ?
N7K C1K' C2K' 114.2(3) . . ?
C2K' C1K' H1K' 109.8 . . ?
N5K C6K N1K 123.7(3) . . ?
N5K C6K N6K 118.4(3) . . ?
N6K C6K N1K 117.8(3) . . ?
N2AA C3AA C4AA 129.9(3) . . ?
C2AA C3AA N2AA 111.2(3) . . ?
C2AA C3AA C4AA 118.9(3) . . ?
N9L C3L C2L 130.0(3) . . ?
C4L C3L N9L 111.2(3) . . ?
C4L C3L C2L 118.9(3) . . ?
N5L C4L N7L 124.7(3) . . ?
N5L C4L C3L 129.2(3) . . ?
C3L C4L N7L 106.1(3) . . ?
O6E C6E N1E 118.0(3) . . ?
O6E C6E C5E 130.7(3) . . ?
C5E C6E N1E 111.3(3) . . ?
N3B C4B N9B 126.4(3) . . ?
N3B C4B C5B 129.2(3) . . ?
C5B C4B N9B 104.3(3) . . ?
N7G C5G C4G 110.6(3) . . ?
N7G C5G C6G 131.7(3) . . ?
C4G C5G C6G 117.6(3) . . ?
O2AA C6AA N3AA 108.4(3) . . ?
O2AA C6AA H6AA 109.7 . . ?
O2AA C6AA C7AA 106.3(3) . . ?
N3AA C6AA H6AA 109.7 . . ?
N3AA C6AA C7AA 113.0(2) . . ?
C7AA C6AA H6AA 109.7 . . ?
O4L' C4L' H4L' 109.5 . . ?
O4L' C4L' C5L' 110.1(3) . . ?
O4L' C4L' C3L' 107.0(2) . . ?
C5L' C4L' H4L' 109.5 . . ?
C5L' C4L' C3L' 111.2(3) . . ?
C3L' C4L' H4L' 109.5 . . ?
O6I C6I N1I 120.2(3) . . ?
O6I C6I C5I 128.6(3) . . ?
N1I C6I C5I 111.1(3) . . ?
N1AA C2AA N3AA 124.4(3) . . ?
N1AA C2AA C3AA 129.7(3) . . ?
C3AA C2AA N3AA 105.9(3) . . ?
O3D' C3D' H3DA 111.3 . . ?
O3D' C3D' C4D' 107.7(3) . . ?
O3D' C3D' C2D' 112.9(3) . . ?
C4D' C3D' H3DA 111.3 . . ?
C4D' C3D' C2D' 101.9(3) . . ?
C2D' C3D' H3DA 111.3 . . ?
N3E C2E N1E 124.1(3) . . ?
N3E C2E N2E 119.3(3) . . ?
N2E C2E N1E 116.6(3) . . ?
O5K' C5K' H5KA 109.6 . . ?
O5K' C5K' H5KB 109.6 . . ?
O5K' C5K' C4K' 110.5(3) . . ?
H5KA C5K' H5KB 108.1 . . ?
C4K' C5K' H5KA 109.5 . . ?
C4K' C5K' H5KB 109.6 . . ?
N7B C5B C6B 130.5(3) . . ?
C4B C5B N7B 111.1(3) . . ?
C4B C5B C6B 118.3(3) . . ?
C6E C5E N7E 129.7(3) . . ?
C4E C5E N7E 110.1(3) . . ?
C4E C5E C6E 120.1(3) . . ?
N7I C5I C6I 129.3(3) . . ?
C4I C5I N7I 111.7(3) . . ?
C4I C5I C6I 119.0(3) . . ?
N3G C2G N1G 122.8(3) . . ?
N2G C2G N3G 120.2(3) . . ?
N2G C2G N1G 116.9(3) . . ?
N7C C5C C4C 110.3(3) . . ?
N7C C5C C6C 130.9(3) . . ?
C4C C5C C6C 118.7(3) . . ?
N2H C2H N1H 115.7(3) . . ?
N3H C2H N1H 125.0(3) . . ?
N3H C2H N2H 119.3(3) . . ?
N9H C4H C5H 105.6(3) . . ?
N3H C4H N9H 126.1(3) . . ?
N3H C4H C5H 128.2(3) . . ?
O4A' C4A' H4A' 109.5 . . ?
O4A' C4A' C5A' 113.2(3) . . ?
O4A' C4A' C3A' 103.9(3) . . ?
C5A' C4A' H4A' 109.5 . . ?
C3A' C4A' H4A' 109.5 . . ?
C3A' C4A' C5A' 111.0(3) . . ?
O4K' C4K' C5K' 108.2(2) . . ?
O4K' C4K' H4K' 109.3 . . ?
O4K' C4K' C3K' 107.3(2) . . ?
C5K' C4K' H4K' 109.3 . . ?
C5K' C4K' C3K' 113.2(3) . . ?
C3K' C4K' H4K' 109.3 . . ?
O6D C6D N1D 121.2(3) . . ?
O6D C6D C5D 127.6(3) . . ?
N1D C6D C5D 111.1(3) . . ?
O3G' C3G' H3GA 111.3 . . ?
O3G' C3G' C4G' 108.3(3) . . ?
O3G' C3G' C2G' 110.4(3) . . ?
C4G' C3G' H3GA 111.3 . . ?
C2G' C3G' H3GA 111.3 . . ?
C2G' C3G' C4G' 103.9(3) . . ?
N9C C4C C5C 105.4(3) . . ?
N3C C4C N9C 126.2(3) . . ?
N3C C4C C5C 128.4(3) . . ?
N9G C4G C5G 104.5(3) . . ?
N3G C4G N9G 126.7(3) . . ?
N3G C4G C5G 128.8(3) . . ?
N9D C8D H8D 123.4 . . ?
N7D C8D N9D 113.3(3) . . ?
N7D C8D H8D 123.4 . . ?
O6A C6A N1A 121.0(3) . . ?
O6A C6A C5A 126.6(3) . . ?
N1A C6A C5A 112.3(3) . . ?
O2K C2K N1K 120.2(3) . . ?
O2K C2K C3K 126.9(3) . . ?
N1K C2K C3K 112.8(3) . . ?
O4G' C4G' C3G' 106.3(3) . . ?
O4G' C4G' H4G' 108.8 . . ?
O4G' C4G' C5G' 107.7(3) . . ?
C3G' C4G' H4G' 108.8 . . ?
C5G' C4G' C3G' 116.1(3) . . ?
C5G' C4G' H4G' 108.8 . . ?
N5L C6L N1L 124.4(3) . . ?
N5L C6L N6L 119.6(3) . . ?
N6L C6L N1L 116.0(3) . . ?
N7D C5D C6D 129.2(3) . . ?
C4D C5D N7D 111.0(3) . . ?
C4D C5D C6D 119.8(3) . . ?
N7A C5A C6A 129.9(3) . . ?
N7A C5A C4A 110.7(3) . . ?
C4A C5A C6A 119.4(3) . . ?
O4B' C1B' N9B 109.0(2) . . ?
O4B' C1B' H1B' 109.6 . . ?
O4B' C1B' C2B' 104.3(3) . . ?
N9B C1B' H1B' 109.6 . . ?
N9B C1B' C2B' 114.7(3) . . ?
C2B' C1B' H1B' 109.6 . . ?
N3D C2D N1D 123.1(3) . . ?
N3D C2D N2D 120.0(3) . . ?
N2D C2D N1D 116.9(3) . . ?
O2L C2L N1L 118.4(3) . . ?
O2L C2L C3L 129.6(3) . . ?
C3L C2L N1L 112.0(3) . . ?
N3F C2F N1F 123.6(3) . . ?
N3F C2F N2F 119.9(3) . . ?
N2F C2F N1F 116.5(3) . . ?
O1AA C8AA C9AA 110.4(2) . . ?
O1AA C8AA H8AA 111.7 . . ?
O1AA C8AA C7AA 108.5(3) . . ?
C9AA C8AA H8AA 111.7 . . ?
C7AA C8AA C9AA 102.5(3) . . ?
C7AA C8AA H8AA 111.7 . . ?
O4G' C1G' N9G 108.8(2) . . ?
O4G' C1G' H1G' 109.1 . . ?
O4G' C1G' C2G' 104.1(3) . . ?
N9G C1G' H1G' 109.1 . . ?
N9G C1G' C2G' 116.4(3) . . ?
C2G' C1G' H1G' 109.1 . . ?
N7G C8G N9G 111.4(3) . . ?
N7G C8G H8G 124.3 . . ?
N9G C8G H8G 124.3 . . ?
N7K C8K H8K 123.9 . . ?
N9K C8K N7K 112.2(3) . . ?
N9K C8K H8K 123.9 . . ?
O5L' C5L' C4L' 114.0(3) . . ?
O5L' C5L' H5LA 108.8 . . ?
O5L' C5L' H5LB 108.8 . . ?
C4L' C5L' H5LA 108.8 . . ?
C4L' C5L' H5LB 108.8 . . ?
H5LA C5L' H5LB 107.7 . . ?
O6G C6G N1G 121.8(3) . . ?
O6G C6G C5G 126.4(3) . . ?
N1G C6G C5G 111.8(3) . . ?
N9C C8C H8C 120.0 . . ?
N7C C8C N9C 120.0(3) . . ?
N7C C8C H8C 120.0 . . ?
N7L C8L H8L 123.4 . . ?
N9L C8L N7L 113.2(3) . . ?
N9L C8L H8L 123.4 . . ?
O6H C6H N1H 119.5(3) . . ?
O6H C6H C5H 128.1(3) . . ?
C5H C6H N1H 112.4(3) . . ?
N7H C5H C4H 110.2(3) . . ?
N7H C5H C6H 131.0(3) . . ?
C6H C5H C4H 118.8(3) . . ?
O4D' C4D' C3D' 105.9(3) . . ?
O4D' C4D' H4D' 109.2 . . ?
O4D' C4D' H4DA 106.4 . . ?
O4D' C4D' C5D' 110.8(3) . . ?
O4D' C4D' C5 115.5(5) . . ?
C3D' C4D' H4D' 109.2 . . ?
C3D' C4D' H4DA 106.4 . . ?
C3D' C4D' C5D' 112.4(4) . . ?
C5D' C4D' H4D' 109.3 . . ?
C5 C4D' C3D' 115.8(5) . . ?
C5 C4D' H4DA 106.1 . . ?
O3L' C3L' C4L' 112.2(3) . . ?
O3L' C3L' H3LA 108.6 . . ?
O3L' C3L' C2L' 116.3(3) . . ?
C4L' C3L' H3LA 108.6 . . ?
C2L' C3L' C4L' 102.1(3) . . ?
C2L' C3L' H3LA 108.6 . . ?
C6AA C7AA C8AA 101.3(2) . . ?
C6AA C7AA H7AA 111.5 . . ?
C6AA C7AA H7AB 111.5 . . ?
C8AA C7AA H7AA 111.5 . . ?
C8AA C7AA H7AB 111.5 . . ?
H7AA C7AA H7AB 109.3 . . ?
O4L' C1L' N7L 111.3(3) . . ?
O4L' C1L' H1L' 109.2 . . ?
O4L' C1L' C2L' 105.5(3) . . ?
N7L C1L' H1L' 109.2 . . ?
N7L C1L' C2L' 112.3(3) . . ?
C2L' C1L' H1L' 109.2 . . ?
O4C' C1C' N9C 108.3(3) . . ?
O4C' C1C' H1C' 107.8 . . ?
N9C C1C' H1C' 107.8 . . ?
C2C' C1C' O4C' 106.7(3) . . ?
C2C' C1C' N9C 118.1(3) . . ?
C2C' C1C' H1C' 107.8 . . ?
N7A C8A N9A 112.8(3) . . ?
N7A C8A H8A 123.6 . . ?
N9A C8A H8A 123.6 . . ?
O6F C6F N1F 119.7(3) . . ?
O6F C6F C5F 128.4(3) . . ?
N1F C6F C5F 111.9(3) . . ?
N3C C2C N1C 123.7(3) . . ?
N3C C2C N2C 118.7(3) . . ?
N2C C2C N1C 117.5(3) . . ?
N9K C3K C2K 130.9(3) . . ?
C4K C3K N9K 110.5(3) . . ?
C4K C3K C2K 118.5(3) . . ?
N7H C8H N9H 113.4(3) . . ?
N7H C8H H8H 123.3 . . ?
N9H C8H H8H 123.3 . . ?
O3K' C3K' C4K' 108.2(3) . . ?
O3K' C3K' H3KA 111.3 . . ?
O3K' C3K' C2K' 112.4(3) . . ?
C4K' C3K' H3KA 111.3 . . ?
C2K' C3K' C4K' 101.9(3) . . ?
C2K' C3K' H3KA 111.3 . . ?
H2HC C2H' H2HD 109.1 . . ?
C1H' C2H' H2HC 111.2 . . ?
C1H' C2H' H2HD 111.2 . . ?
C3H' C2H' H2HC 111.2 . . ?
C3H' C2H' H2HD 111.2 . . ?
C3H' C2H' C1H' 102.9(3) . . ?
O3F' C3F' H3FA 108.8 . . ?
O3F' C3F' C4F' 113.3(3) . . ?
O3F' C3F' C2F' 114.5(3) . . ?
C4F' C3F' H3FA 108.8 . . ?
C4F' C3F' C2F' 102.3(3) . . ?
C2F' C3F' H3FA 108.8 . . ?
C1K' C2K' H2KA 111.4 . . ?
C1K' C2K' H2KB 111.4 . . ?
C3K' C2K' C1K' 101.8(3) . . ?
C3K' C2K' H2KA 111.4 . . ?
C3K' C2K' H2KB 111.4 . . ?
H2KA C2K' H2KB 109.3 . . ?
N9E C8E H8E 123.5 . . ?
N7E C8E N9E 112.9(3) . . ?
N7E C8E H8E 123.5 . . ?
N7F C5F C6F 130.0(3) . . ?
C4F C5F N7F 111.5(3) . . ?
C4F C5F C6F 118.5(3) . . ?
H2EC C2E' H2ED 108.9 . . ?
C3E' C2E' H2EC 110.9 . . ?
C3E' C2E' H2ED 110.8 . . ?
C1E' C2E' H2EC 110.9 . . ?
C1E' C2E' H2ED 110.8 . . ?
C1E' C2E' C3E' 104.5(3) . . ?
O0AA C4AA N0AA 119.7(3) . . ?
O0AA C4AA C3AA 128.5(3) . . ?
N0AA C4AA C3AA 111.8(3) . . ?
O4A' C1A' N9A 106.6(3) . . ?
O4A' C1A' H1A' 109.8 . . ?
O4A' C1A' C2A' 104.8(3) . . ?
N9A C1A' H1A' 109.8 . . ?
N9A C1A' C2A' 115.7(3) . . ?
C2A' C1A' H1A' 109.8 . . ?
N9B C8B H8B 123.5 . . ?
N7B C8B N9B 113.0(3) . . ?
N7B C8B H8B 123.5 . . ?
O5A' C5A' C4A' 109.1(2) . . ?
O5A' C5A' H5AA 109.9 . . ?
O5A' C5A' H5AB 109.9 . . ?
C4A' C5A' H5AA 109.9 . . ?
C4A' C5A' H5AB 109.9 . . ?
H5AA C5A' H5AB 108.3 . . ?
O3A' C3A' C4A' 110.5(3) . . ?
O3A' C3A' H3AB 111.5 . . ?
O3A' C3A' C2A' 108.5(3) . . ?
C4A' C3A' H3AB 111.5 . . ?
C2A' C3A' C4A' 103.1(3) . . ?
C2A' C3A' H3AB 111.5 . . ?
O4H' C1H' N9H 107.9(3) . . ?
O4H' C1H' C2H' 107.4(3) . . ?
O4H' C1H' H1H' 109.2 . . ?
N9H C1H' C2H' 113.8(3) . . ?
N9H C1H' H1H' 109.2 . . ?
C2H' C1H' H1H' 109.2 . . ?
O6C C6C N1C 119.3(3) . . ?
O6C C6C C5C 128.8(4) . . ?
N1C C6C C5C 111.9(3) . . ?
N9A C4A C5A 105.4(3) . . ?
N3A C4A N9A 128.3(3) . . ?
N3A C4A C5A 126.4(3) . . ?
C5D' O5D' H5D' 109.4 . . ?
N7I C8I N9I 113.3(3) . . ?
N7I C8I H8I 123.4 . . ?
N9I C8I H8I 123.4 . . ?
C3L' C2L' C1L' 103.1(3) . . ?
C3L' C2L' H2LA 111.1 . . ?
C3L' C2L' H2LB 111.1 . . ?
C1L' C2L' H2LA 111.1 . . ?
C1L' C2L' H2LB 111.1 . . ?
H2LA C2L' H2LB 109.1 . . ?
N3E C4E N9E 125.1(3) . . ?
N3E C4E C5E 128.0(3) . . ?
C5E C4E N9E 106.8(3) . . ?
O3H' C3H' C2H' 113.2(3) . . ?
O3H' C3H' H3HA 111.3 . . ?
O3H' C3H' C4H' 106.6(3) . . ?
C2H' C3H' H3HA 111.3 . . ?
C2H' C3H' C4H' 102.9(3) . . ?
C4H' C3H' H3HA 111.3 . . ?
O6B C6B N1B 121.8(3) . . ?
O6B C6B C5B 127.2(3) . . ?
N1B C6B C5B 111.0(3) . . ?
O5B' C5B' C4B' 110.7(4) . . ?
O5B' C5B' H5BA 109.5 . . ?
O5B' C5B' H5BB 109.5 . . ?
C4B' C5B' H5BA 109.5 . . ?
C4B' C5B' H5BB 109.5 . . ?
H5BA C5B' H5BB 108.1 . . ?
N3B C2B N1B 123.8(3) . . ?
N3B C2B N2B 119.9(3) . . ?
N2B C2B N1B 116.2(3) . . ?
N3D C4D N9D 126.3(3) . . ?
C5D C4D N9D 106.2(3) . . ?
C5D C4D N3D 127.5(3) . . ?
C2E' C3E' H3E' 111.2 . . ?
C2E' C3E' C4E' 102.9(3) . . ?
C4E' C3E' H3E' 111.2 . . ?
O3 C3E' C2E' 110.0(3) . . ?
O3 C3E' H3E' 111.2 . . ?
O3 C3E' C4E' 110.0(3) . . ?
N2A C2A N1A 116.0(3) . . ?
N3A C2A N1A 124.0(3) . . ?
N3A C2A N2A 120.1(3) . . ?
N9F C8F H8F 122.9 . . ?
N7F C8F N9F 114.3(3) . . ?
N7F C8F H8F 122.9 . . ?
C5I' O5I' H5I' 109.5 . . ?
H62A O62 H62B 109.5 . . ?
O4F' C1F' N9F 109.9(3) . . ?
O4F' C1F' H1F' 108.9 . . ?
O4F' C1F' C2F' 106.9(3) . . ?
N9F C1F' H1F' 108.9 . . ?
N9F C1F' C2F' 113.2(3) . . ?
C2F' C1F' H1F' 108.9 . . ?
N3AA C5AA H5AC 124.8 . . ?
N2AA C5AA N3AA 110.3(3) . . ?
N2AA C5AA H5AC 124.8 . . ?
C3D' C2D' H2DC 110.9 . . ?
C3D' C2D' H2DD 110.9 . . ?
H2DC C2D' H2DD 108.9 . . ?
C1D' C2D' C3D' 104.3(3) . . ?
C1D' C2D' H2DC 110.9 . . ?
C1D' C2D' H2DD 110.9 . . ?
O14 C0AA C9AA 113.2(3) . . ?
O14 C0AA H0AB 108.9 . . ?
O14 C0AA H0AC 108.9 . . ?
C9AA C0AA H0AB 108.9 . . ?
C9AA C0AA H0AC 108.9 . . ?
H0AB C0AA H0AC 107.7 . . ?
O4E' C1E' N9E 107.2(3) . . ?
O4E' C1E' C2E' 106.0(3) . . ?
O4E' C1E' H1E' 110.6 . . ?
N9E C1E' C2E' 111.8(3) . . ?
N9E C1E' H1E' 110.6 . . ?
C2E' C1E' H1E' 110.6 . . ?
O4C' C4C' H4C' 108.3 . . ?
O4C' C4C' C3C' 106.4(3) . . ?
O4C' C4C' C5C' 108.0(3) . . ?
C3C' C4C' H4C' 108.3 . . ?
C5C' C4C' H4C' 108.3 . . ?
C5C' C4C' C3C' 117.3(4) . . ?
O4F' C4F' C3F' 105.1(3) . . ?
O4F' C4F' H4F' 109.7 . . ?
O4F' C4F' C5F' 109.1(3) . . ?
C3F' C4F' H4F' 109.7 . . ?
C5F' C4F' C3F' 113.3(3) . . ?
C5F' C4F' H4F' 109.7 . . ?
O4D' C1D' N9D 107.6(3) . . ?
O4D' C1D' C2D' 106.9(3) . . ?
O4D' C1D' H1D' 109.9 . . ?
N9D C1D' C2D' 112.6(3) . . ?
N9D C1D' H1D' 109.9 . . ?
C2D' C1D' H1D' 109.9 . . ?
O3C' C3C' C4C' 111.1(3) . . ?
O3C' C3C' H3CA 112.7 . . ?
O3C' C3C' C2C' 105.2(4) . . ?
C4C' C3C' H3CA 112.7 . . ?
C2C' C3C' C4C' 101.5(3) . . ?
C2C' C3C' H3CA 112.7 . . ?
C3F' C2F' H2FC 111.6 . . ?
C3F' C2F' H2FD 111.6 . . ?
C1F' C2F' C3F' 100.8(3) . . ?
C1F' C2F' H2FC 111.6 . . ?
C1F' C2F' H2FD 111.6 . . ?
H2FC C2F' H2FD 109.4 . . ?
C1B' C2B' H2BC 111.5 . . ?
C1B' C2B' H2BD 111.5 . . ?
H2BC C2B' H2BD 109.3 . . ?
C3B' C2B' C1B' 101.2(3) . . ?
C3B' C2B' H2BC 111.5 . . ?
C3B' C2B' H2BD 111.5 . . ?
C3I' O3I' H3I' 109.5 . . ?
O4E' C4E' C3E' 106.9(3) . . ?
O4E' C4E' H4E' 108.2 . . ?
O4E' C4E' C5E' 110.6(3) . . ?
C3E' C4E' H4E' 108.2 . . ?
C5E' C4E' C3E' 114.5(3) . . ?
C5E' C4E' H4E' 108.2 . . ?
C1A' C2A' H2AC 110.9 . . ?
C1A' C2A' H2AD 110.9 . . ?
C3A' C2A' C1A' 104.5(3) . . ?
C3A' C2A' H2AC 110.9 . . ?
C3A' C2A' H2AD 110.9 . . ?
H2AC C2A' H2AD 108.9 . . ?
C3G' C2G' H2GC 111.6 . . ?
C3G' C2G' H2GD 111.7 . . ?
C1G' C2G' C3G' 100.6(3) . . ?
C1G' C2G' H2GC 111.6 . . ?
C1G' C2G' H2GD 111.6 . . ?
H2GC C2G' H2GD 109.4 . . ?
N3I C4I N9I 126.0(3) . . ?
N3I C4I C5I 128.8(3) . . ?
N9I C4I C5I 105.2(3) . . ?
O3B' C3B' C4B' 109.4(3) . . ?
O3B' C3B' C2B' 110.2(3) . . ?
O3B' C3B' H3BA 111.3 . . ?
C4B' C3B' H3BA 111.3 . . ?
C2B' C3B' C4B' 103.1(3) . . ?
C2B' C3B' H3BA 111.3 . . ?
O5G' C5G' C4G' 114.0(3) . . ?
O5G' C5G' H5GA 108.8 . . ?
O5G' C5G' H5GB 108.7 . . ?
C4G' C5G' H5GA 108.7 . . ?
C4G' C5G' H5GB 108.7 . . ?
H5GA C5G' H5GB 107.6 . . ?
O4I' C1I' N9I 107.2(3) . . ?
O4I' C1I' H1I' 109.8 . . ?
O4I' C1I' C2I' 106.7(3) . . ?
N9I C1I' H1I' 109.8 . . ?
N9I C1I' C2I' 113.4(3) . . ?
C2I' C1I' H1I' 109.8 . . ?
O5E' C5E' C4E' 112.3(3) . . ?
O5E' C5E' H5EA 109.1 . . ?
O5E' C5E' H5EB 109.1 . . ?
C4E' C5E' H5EA 109.1 . . ?
C4E' C5E' H5EB 109.1 . . ?
H5EA C5E' H5EB 107.9 . . ?
C1I' C2I' H2IC 111.2 . . ?
C1I' C2I' H2ID 111.2 . . ?
C1I' C2I' C3I' 102.7(4) . . ?
H2IC C2I' H2ID 109.1 . . ?
C3I' C2I' H2IC 111.2 . . ?
C3I' C2I' H2ID 111.2 . . ?
O5F' C5F' C4F' 112.9(3) . . ?
O5F' C5F' H5FA 109.0 . . ?
O5F' C5F' H5FB 109.0 . . ?
C4F' C5F' H5FA 109.0 . . ?
C4F' C5F' H5FB 109.0 . . ?
H5FA C5F' H5FB 107.8 . . ?
O4H' C4H' C3H' 104.7(3) . . ?
O4H' C4H' H4H' 108.7 . . ?
O4H' C4H' C5H' 109.9(3) . . ?
C3H' C4H' H4H' 108.7 . . ?
C5H' C4H' C3H' 115.9(4) . . ?
C5H' C4H' H4H' 108.7 . . ?
O5H' C5H' C4H' 111.7(4) . . ?
O5H' C5H' H5HA 109.3 . . ?
O5H' C5H' H5HB 109.3 . . ?
C4H' C5H' H5HA 109.3 . . ?
C4H' C5H' H5HB 109.3 . . ?
H5HA C5H' H5HB 107.9 . . ?
O3I' C3I' C2I' 111.1(4) . . ?
O3I' C3I' H3IA 112.4 . . ?
O3I' C3I' C4I' 104.8(4) . . ?
C2I' C3I' H3IA 112.4 . . ?
C2I' C3I' C4I' 103.1(3) . . ?
C4I' C3I' H3IA 112.4 . . ?
C1C' C2C' C3C' 105.0(3) . . ?
C1C' C2C' H2CC 110.7 . . ?
C1C' C2C' H2CD 110.8 . . ?
C3C' C2C' H2CC 110.7 . . ?
C3C' C2C' H2CD 110.7 . . ?
H2CC C2C' H2CD 108.8 . . ?
O5I' C5I' H5IA 109.8 . . ?
O5I' C5I' H5IB 109.7 . . ?
O5I' C5I' C4I' 109.6(4) . . ?
H5IA C5I' H5IB 108.2 . . ?
C4I' C5I' H5IA 109.7 . . ?
C4I' C5I' H5IB 109.7 . . ?
O4I' C4I' C3I' 106.5(4) . . ?
O4I' C4I' C5I' 107.1(3) . . ?
O4I' C4I' H4I' 110.9 . . ?
C3I' C4I' H4I' 110.9 . . ?
C5I' C4I' C3I' 110.3(4) . . ?
C5I' C4I' H4I' 110.9 . . ?
O5C' C5C' C4C' 110.7(4) . . ?
O5C' C5C' H5CA 109.5 . . ?
O5C' C5C' H5CB 109.5 . . ?
C4C' C5C' H5CA 109.5 . . ?
C4C' C5C' H5CB 109.5 . . ?
H5CA C5C' H5CB 108.1 . . ?
H8J O8 H8M 104.5 . . ?
H1J O1 H1M 109.4 . . ?
C4D' C5D' H5DA 107.3 . . ?
C4D' C5D' H5DB 107.4 . . ?
O5D' C5D' C4D' 120.1(5) . . ?
O5D' C5D' H5DA 107.2 . . ?
O5D' C5D' H5DB 107.4 . . ?
H5DA C5D' H5DB 106.9 . . ?
C5 O3AA H3AA 109.3 . . ?
H4AC O4AA H4AD 109.5 . . ?
H2A O2 H2B 104.6 . . ?
C4D' C5 H5A 111.3 . . ?
C4D' C5 H5B 111.3 . . ?
O3AA C5 C4D' 102.5(8) . . ?
O3AA C5 H5A 111.6 . . ?
O3AA C5 H5B 111.0 . . ?
H5A C5 H5B 109.1 . . ?
C3E' O3 H3 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
O4L' C4L' C5L' O5L' 79.7(3) . . . . ?
O4L' C4L' C3L' O3L' -148.4(2) . . . . ?
O4L' C4L' C3L' C2L' -23.1(3) . . . . ?
O4L' C1L' C2L' C3L' -34.7(3) . . . . ?
O4D' C4D' C5D' O5D' 65.0(7) . . . . ?
O4D' C4D' C5 O3AA -80.8(8) . . . . ?
O4K' C1K' C2K' C3K' 39.1(3) . . . . ?
O4K' C4K' C3K' O3K' -95.0(3) . . . . ?
O4K' C4K' C3K' C2K' 23.6(3) . . . . ?
O3K' C3K' C2K' C1K' 78.3(3) . . . . ?
O4A' C4A' C5A' O5A' 45.1(4) . . . . ?
O4A' C4A' C3A' O3A' -81.4(3) . . . . ?
O4A' C4A' C3A' C2A' 34.4(3) . . . . ?
O4A' C1A' C2A' C3A' 20.1(4) . . . . ?
O4B' C4B' C5B' O5B' 58.7(4) . . . . ?
O4B' C4B' C3B' O3B' -96.3(3) . . . . ?
O4B' C4B' C3B' C2B' 20.8(4) . . . . ?
O4B' C1B' C2B' C3B' 41.4(3) . . . . ?
O4F' C1F' C2F' C3F' -28.7(3) . . . . ?
O4F' C4F' C5F' O5F' 75.4(4) . . . . ?
O3D' C3D' C4D' O4D' -87.9(3) . . . . ?
O3D' C3D' C4D' C5D' 150.9(4) . . . . ?
O3D' C3D' C4D' C5 142.7(6) . . . . ?
O3D' C3D' C2D' C1D' 84.1(4) . . . . ?
O4G' C4G' C5G' O5G' -74.5(4) . . . . ?
O4G' C1G' C2G' C3G' 43.2(4) . . . . ?
O6I C6I C5I N7I -4.1(6) . . . . ?
O6I C6I C5I C4I 179.0(3) . . . . ?
O3A' C3A' C2A' C1A' 83.9(3) . . . . ?
O3L' C3L' C2L' C1L' 156.8(3) . . . . ?
O5K' C5K' C4K' O4K' 65.1(3) . . . . ?
O5K' C5K' C4K' C3K' -176.1(3) . . . . ?
O6A C6A C5A N7A -1.3(6) . . . . ?
O6A C6A C5A C4A 179.4(3) . . . . ?
O2AA C9AA C8AA O1AA -85.6(3) . . . . ?
O2AA C9AA C8AA C7AA 29.7(3) . . . . ?
O2AA C9AA C0AA O14 -62.7(3) . . . . ?
O2AA C6AA C7AA C8AA 34.1(4) . . . . ?
O6E C6E C5E N7E 0.5(6) . . . . ?
O6E C6E C5E C4E -179.0(3) . . . . ?
O4C' C1C' C2C' C3C' 36.8(5) . . . . ?
O4C' C4C' C3C' O3C' -101.1(4) . . . . ?
O4C' C4C' C3C' C2C' 10.4(5) . . . . ?
O4C' C4C' C5C' O5C' -73.2(4) . . . . ?
O6H C6H C5H N7H 0.1(6) . . . . ?
O6H C6H C5H C4H 178.9(3) . . . . ?
O6D C6D C5D N7D 3.1(6) . . . . ?
O6D C6D C5D C4D -178.9(3) . . . . ?
O2K C2K C3K N9K -0.7(6) . . . . ?
O2K C2K C3K C4K 177.0(3) . . . . ?
O1AA C8AA C7AA C6AA 78.4(3) . . . . ?
N1K C2K C3K N9K 179.3(3) . . . . ?
N1K C2K C3K C4K -3.0(4) . . . . ?
O6F C6F C5F N7F 2.8(6) . . . . ?
O6F C6F C5F C4F -179.1(3) . . . . ?
O4E' C4E' C5E' O5E' -65.0(3) . . . . ?
O4I' C1I' C2I' C3I' 34.5(4) . . . . ?
O3G' C3G' C4G' O4G' -109.5(3) . . . . ?
O3G' C3G' C4G' C5G' 130.7(3) . . . . ?
O3G' C3G' C2G' C1G' 85.6(3) . . . . ?
O3H' C3H' C4H' O4H' -89.8(3) . . . . ?
O3H' C3H' C4H' C5H' 149.0(3) . . . . ?
O3F' C3F' C4F' O4F' -157.1(2) . . . . ?
O3F' C3F' C4F' C5F' 83.8(4) . . . . ?
O3F' C3F' C2F' C1F' 160.1(3) . . . . ?
N7G C5G C4G N9G 1.6(4) . . . . ?
N7G C5G C4G N3G 179.6(3) . . . . ?
N7G C5G C6G O6G -3.2(6) . . . . ?
N7G C5G C6G N1G 177.0(3) . . . . ?
N9G C1G' C2G' C3G' 162.9(3) . . . . ?
N5K C4K C3K N9K -179.3(3) . . . . ?
N5K C4K C3K C2K 2.5(5) . . . . ?
N9C C1C' C2C' C3C' 159.0(4) . . . . ?
N9F C4F C5F N7F -1.5(4) . . . . ?
N9F C4F C5F C6F -179.9(3) . . . . ?
N9F C1F' C2F' C3F' 92.4(3) . . . . ?
N7K C4K C3K N9K 0.4(3) . . . . ?
N7K C4K C3K C2K -177.8(3) . . . . ?
N7K C1K' C2K' C3K' 157.7(2) . . . . ?
N3AA C6AA C7AA C8AA 152.8(3) . . . . ?
N3F C4F C5F N7F 178.0(3) . . . . ?
N3F C4F C5F C6F -0.5(5) . . . . ?
O4H' C4H' C5H' O5H' -68.4(5) . . . . ?
N7L C1L' C2L' C3L' 86.7(3) . . . . ?
N1D C6D C5D N7D -178.9(3) . . . . ?
N1D C6D C5D C4D -0.9(4) . . . . ?
N1F C6F C5F N7F -177.3(3) . . . . ?
N1F C6F C5F C4F 0.8(4) . . . . ?
N3B C4B C5B N7B -177.0(3) . . . . ?
N3B C4B C5B C6B 3.5(5) . . . . ?
N1H C6H C5H N7H 179.2(3) . . . . ?
N1H C6H C5H C4H -2.0(4) . . . . ?
O3C' C3C' C2C' C1C' 87.5(4) . . . . ?
N9L C3L C4L N5L 178.8(3) . . . . ?
N9L C3L C4L N7L -0.4(3) . . . . ?
N9L C3L C2L O2L 0.9(6) . . . . ?
N9L C3L C2L N1L -179.7(3) . . . . ?
N1A C6A C5A N7A 177.6(3) . . . . ?
N1A C6A C5A C4A -1.6(5) . . . . ?
N9B C4B C5B N7B -0.3(4) . . . . ?
N9B C4B C5B C6B -179.7(3) . . . . ?
N9B C1B' C2B' C3B' 160.5(2) . . . . ?
N1E C6E C5E N7E -178.6(3) . . . . ?
N1E C6E C5E C4E 2.0(4) . . . . ?
N1I C6I C5I N7I 178.0(3) . . . . ?
N1I C6I C5I C4I 1.1(4) . . . . ?
N9H C4H C5H N7H -0.6(4) . . . . ?
N9H C4H C5H C6H -179.6(3) . . . . ?
N7A C5A C4A N9A 0.8(4) . . . . ?
N7A C5A C4A N3A -178.1(3) . . . . ?
N7I C5I C4I N3I -178.2(3) . . . . ?
N7I C5I C4I N9I 0.3(4) . . . . ?
N7D C5D C4D N9D -2.0(4) . . . . ?
N7D C5D C4D N3D -179.8(3) . . . . ?
N9A C1A' C2A' C3A' 137.2(3) . . . . ?
N2AA C3AA C2AA N1AA 180.0(3) . . . . ?
N2AA C3AA C2AA N3AA 1.1(4) . . . . ?
N2AA C3AA C4AA O0AA 0.7(6) . . . . ?
N2AA C3AA C4AA N0AA -179.3(3) . . . . ?
N7B C5B C6B O6B -2.9(6) . . . . ?
N7B C5B C6B N1B 178.7(3) . . . . ?
N3H C4H C5H N7H -178.8(3) . . . . ?
N3H C4H C5H C6H 2.2(5) . . . . ?
C4K N5K C6K N1K -2.6(4) . . . . ?
C4K N5K C6K N6K 177.4(3) . . . . ?
C4K N7K C1K' O4K' -113.4(3) . . . . ?
C4K N7K C1K' C2K' 130.4(3) . . . . ?
C4K N7K C8K N9K 0.1(4) . . . . ?
N7C C5C C4C N9C 0.7(3) . . . . ?
N7C C5C C4C N3C -179.6(3) . . . . ?
N7C C5C C6C O6C -3.5(6) . . . . ?
N7C C5C C6C N1C 178.1(3) . . . . ?
C4F N9F C8F N7F -2.0(4) . . . . ?
C4F N9F C1F' O4F' -87.5(3) . . . . ?
C4F N9F C1F' C2F' 153.1(3) . . . . ?
C4F N3F C2F N1F 1.1(4) . . . . ?
C4F N3F C2F N2F -178.7(3) . . . . ?
N7E C5E C4E N3E -179.5(3) . . . . ?
N7E C5E C4E N9E -0.4(4) . . . . ?
C2I N1I C6I O6I -179.4(3) . . . . ?
C2I N1I C6I C5I -1.3(4) . . . . ?
C2I N3I C4I N9I -177.9(3) . . . . ?
C2I N3I C4I C5I 0.3(5) . . . . ?
N9I C1I' C2I' C3I' 152.4(3) . . . . ?
C9AA O2AA C6AA N3AA -137.8(3) . . . . ?
C9AA O2AA C6AA C7AA -16.1(4) . . . . ?
C9AA C8AA C7AA C6AA -38.4(4) . . . . ?
C4B' O4B' C1B' N9B -152.0(3) . . . . ?
C4B' O4B' C1B' C2B' -29.1(3) . . . . ?
C1AA N1AA C2AA N3AA 177.5(3) . . . . ?
C1AA N1AA C2AA C3AA -1.2(5) . . . . ?
C1AA N0AA C4AA O0AA 179.4(3) . . . . ?
C1AA N0AA C4AA C3AA -0.6(4) . . . . ?
C1K' O4K' C4K' C5K' 123.3(3) . . . . ?
C1K' O4K' C4K' C3K' 0.8(3) . . . . ?
C1K' N7K C4K N5K -1.8(5) . . . . ?
C1K' N7K C4K C3K 178.5(3) . . . . ?
C1K' N7K C8K N9K -178.6(3) . . . . ?
C6K N1K C2K O2K -178.9(3) . . . . ?
C6K N1K C2K C3K 1.1(4) . . . . ?
C6K N5K C4K N7K -179.2(3) . . . . ?
C6K N5K C4K C3K 0.4(5) . . . . ?
C3AA N2AA C5AA N3AA 0.1(4) . . . . ?
C3L N9L C8L N7L 0.5(3) . . . . ?
C4L N5L C6L N1L 0.2(4) . . . . ?
C4L N5L C6L N6L -178.6(3) . . . . ?
C4L N7L C8L N9L -0.7(3) . . . . ?
C4L N7L C1L' O4L' -82.5(3) . . . . ?
C4L N7L C1L' C2L' 159.4(3) . . . . ?
C4L C3L C2L O2L -176.6(3) . . . . ?
C4L C3L C2L N1L 2.9(4) . . . . ?
C6E N1E C2E N3E 2.2(5) . . . . ?
C6E N1E C2E N2E -179.4(3) . . . . ?
C6E C5E C4E N3E 0.0(5) . . . . ?
C6E C5E C4E N9E 179.1(3) . . . . ?
C4B N3B C2B N1B -1.8(4) . . . . ?
C4B N3B C2B N2B 178.6(3) . . . . ?
C4B N9B C1B' O4B' -112.1(3) . . . . ?
C4B N9B C1B' C2B' 131.5(3) . . . . ?
C4B N9B C8B N7B -0.5(4) . . . . ?
C4B C5B C6B O6B 176.4(3) . . . . ?
C4B C5B C6B N1B -2.0(4) . . . . ?
C5G N7G C8G N9G 0.6(4) . . . . ?
C6AA O2AA C9AA C8AA -8.9(3) . . . . ?
C6AA O2AA C9AA C0AA 118.8(3) . . . . ?
C6AA N3AA C2AA N1AA 3.6(5) . . . . ?
C6AA N3AA C2AA C3AA -177.4(3) . . . . ?
C6AA N3AA C5AA N2AA 176.9(3) . . . . ?
C4L' O4L' C1L' N7L -101.7(3) . . . . ?
C4L' O4L' C1L' C2L' 20.4(3) . . . . ?
C4L' C3L' C2L' C1L' 34.4(3) . . . . ?
C6I N1I C2I N2I -177.3(3) . . . . ?
C6I N1I C2I N3I 1.1(5) . . . . ?
C6I C5I C4I N3I -0.7(5) . . . . ?
C6I C5I C4I N9I 177.8(3) . . . . ?
C2AA N1AA C1AA N0AA 2.1(4) . . . . ?
C2AA N1AA C1AA N4AA 178.8(3) . . . . ?
C2AA N3AA C6AA O2AA -178.6(3) . . . . ?
C2AA N3AA C6AA C7AA 63.9(4) . . . . ?
C2AA N3AA C5AA N2AA 0.6(4) . . . . ?
C2AA C3AA C4AA O0AA -178.6(3) . . . . ?
C2AA C3AA C4AA N0AA 1.4(4) . . . . ?
C3D' C4D' C5D' O5D' -176.8(5) . . . . ?
C3D' C4D' C5 O3AA 43.7(10) . . . . ?
C3D' C2D' C1D' O4D' 20.8(3) . . . . ?
C3D' C2D' C1D' N9D 138.8(3) . . . . ?
C2E N3E C4E N9E 179.9(3) . . . . ?
C2E N3E C4E C5E -1.2(5) . . . . ?
C2E N1E C6E O6E 177.8(3) . . . . ?
C2E N1E C6E C5E -3.1(4) . . . . ?
C5K' C4K' C3K' O3K' 145.6(3) . . . . ?
C5K' C4K' C3K' C2K' -95.8(3) . . . . ?
C5B N7B C8B N9B 0.3(4) . . . . ?
C5E N7E C8E N9E 0.4(4) . . . . ?
C5I N7I C8I N9I 1.7(4) . . . . ?
C2G N3G C4G N9G -179.3(3) . . . . ?
C2G N3G C4G C5G 3.1(5) . . . . ?
C2G N1G C6G O6G -178.6(3) . . . . ?
C2G N1G C6G C5G 1.2(4) . . . . ?
C5C N7C C8C N9C 0.4(4) . . . . ?
C2H N1H C6H O6H -179.6(3) . . . . ?
C2H N1H C6H C5H 1.2(4) . . . . ?
C2H N3H C4H N9H -178.9(3) . . . . ?
C2H N3H C4H C5H -1.0(5) . . . . ?
C4H N9H C8H N7H -0.6(4) . . . . ?
C4H N9H C1H' O4H' -154.7(3) . . . . ?
C4H N9H C1H' C2H' 86.3(4) . . . . ?
C4H N3H C2H N1H 0.0(5) . . . . ?
C4H N3H C2H N2H -178.8(3) . . . . ?
C4A' O4A' C1A' N9A -121.3(3) . . . . ?
C4A' O4A' C1A' C2A' 1.9(3) . . . . ?
C4A' C3A' C2A' C1A' -33.3(4) . . . . ?
C4K' O4K' C1K' N7K -147.1(3) . . . . ?
C4K' O4K' C1K' C2K' -24.8(3) . . . . ?
C4K' C3K' C2K' C1K' -37.3(3) . . . . ?
C6D N1D C2D N3D -2.7(5) . . . . ?
C6D N1D C2D N2D 179.1(3) . . . . ?
C6D C5D C4D N9D 179.6(3) . . . . ?
C6D C5D C4D N3D 1.9(5) . . . . ?
C3G' C4G' C5G' O5G' 44.5(4) . . . . ?
C4C N9C C8C N7C 0.0(4) . . . . ?
C4C N9C C1C' O4C' -90.7(4) . . . . ?
C4C N9C C1C' C2C' 148.0(4) . . . . ?
C4C N3C C2C N1C -2.3(4) . . . . ?
C4C N3C C2C N2C 176.9(3) . . . . ?
C4C C5C C6C O6C 178.9(3) . . . . ?
C4C C5C C6C N1C 0.5(4) . . . . ?
C4G N9G C1G' O4G' -73.2(4) . . . . ?
C4G N9G C1G' C2G' 169.7(3) . . . . ?
C4G N9G C8G N7G 0.4(4) . . . . ?
C4G N3G C2G N1G -0.1(4) . . . . ?
C4G N3G C2G N2G 179.8(3) . . . . ?
C4G C5G C6G O6G -178.8(3) . . . . ?
C4G C5G C6G N1G 1.5(4) . . . . ?
C8D N9D C4D N3D 179.0(3) . . . . ?
C8D N9D C4D C5D 1.2(3) . . . . ?
C8D N9D C1D' O4D' 18.0(4) . . . . ?
C8D N9D C1D' C2D' -99.6(4) . . . . ?
C8D N7D C5D C6D -179.8(3) . . . . ?
C8D N7D C5D C4D 2.0(4) . . . . ?
C6A N1A C2A N2A 178.8(3) . . . . ?
C6A N1A C2A N3A -0.8(5) . . . . ?
C6A C5A C4A N9A -179.8(3) . . . . ?
C6A C5A C4A N3A 1.2(5) . . . . ?
C2K N1K C6K N5K 2.0(5) . . . . ?
C2K N1K C6K N6K -178.1(3) . . . . ?
C4G' O4G' C1G' N9G -164.5(3) . . . . ?
C4G' O4G' C1G' C2G' -39.7(4) . . . . ?
C4G' C3G' C2G' C1G' -30.4(4) . . . . ?
C6L N5L C4L N7L -179.4(3) . . . . ?
C6L N5L C4L C3L 1.5(5) . . . . ?
C6L N1L C2L O2L 178.0(3) . . . . ?
C6L N1L C2L C3L -1.6(4) . . . . ?
C5D N7D C8D N9D -1.3(4) . . . . ?
C5A N7A C8A N9A -0.5(4) . . . . ?
C1B' O4B' C4B' C5B' 126.0(3) . . . . ?
C1B' O4B' C4B' C3B' 5.1(4) . . . . ?
C1B' N9B C4B N3B -4.5(5) . . . . ?
C1B' N9B C4B C5B 178.7(3) . . . . ?
C1B' N9B C8B N7B -178.7(3) . . . . ?
C1B' C2B' C3B' O3B' 79.3(3) . . . . ?
C1B' C2B' C3B' C4B' -37.3(3) . . . . ?
C2D N1D C6D O6D 179.5(3) . . . . ?
C2D N1D C6D C5D 1.3(4) . . . . ?
C2D N3D C4D N9D 179.8(3) . . . . ?
C2D N3D C4D C5D -2.9(5) . . . . ?
C2L N1L C6L N5L 0.0(5) . . . . ?
C2L N1L C6L N6L 178.8(3) . . . . ?
C2L C3L C4L N5L -3.3(5) . . . . ?
C2L C3L C4L N7L 177.5(3) . . . . ?
C2F N3F C4F N9F 178.8(3) . . . . ?
C2F N3F C4F C5F -0.5(5) . . . . ?
C2F N1F C6F O6F 179.6(3) . . . . ?
C2F N1F C6F C5F -0.3(4) . . . . ?
C8AA C9AA C0AA O14 57.9(4) . . . . ?
C1G' O4G' C4G' C3G' 19.3(4) . . . . ?
C1G' O4G' C4G' C5G' 144.4(3) . . . . ?
C1G' N9G C4G N3G 2.3(5) . . . . ?
C1G' N9G C4G C5G -179.6(3) . . . . ?
C1G' N9G C8G N7G 178.8(3) . . . . ?
C8G N7G C5G C4G -1.4(4) . . . . ?
C8G N7G C5G C6G -177.2(3) . . . . ?
C8G N9G C4G N3G -179.3(3) . . . . ?
C8G N9G C4G C5G -1.2(3) . . . . ?
C8G N9G C1G' O4G' 108.7(3) . . . . ?
C8G N9G C1G' C2G' -8.4(5) . . . . ?
C8K N7K C4K N5K 179.5(3) . . . . ?
C8K N7K C4K C3K -0.3(3) . . . . ?
C8K N7K C1K' O4K' 65.1(4) . . . . ?
C8K N7K C1K' C2K' -51.1(4) . . . . ?
C8K N9K C3K C4K -0.3(4) . . . . ?
C8K N9K C3K C2K 177.5(3) . . . . ?
C5L' C4L' C3L' O3L' 91.4(3) . . . . ?
C5L' C4L' C3L' C2L' -143.3(3) . . . . ?
C6G N1G C2G N3G -2.0(5) . . . . ?
C6G N1G C2G N2G 178.1(3) . . . . ?
C6G C5G C4G N9G 178.0(3) . . . . ?
C6G C5G C4G N3G -3.9(5) . . . . ?
C8C N9C C4C N3C 179.8(3) . . . . ?
C8C N9C C4C C5C -0.4(3) . . . . ?
C8C N9C C1C' O4C' 82.5(4) . . . . ?
C8C N9C C1C' C2C' -38.8(6) . . . . ?
C8C N7C C5C C4C -0.7(3) . . . . ?
C8C N7C C5C C6C -178.4(3) . . . . ?
C8L N7L C4L N5L -178.6(3) . . . . ?
C8L N7L C4L C3L 0.6(3) . . . . ?
C8L N7L C1L' O4L' 103.0(4) . . . . ?
C8L N7L C1L' C2L' -15.1(4) . . . . ?
C8L N9L C3L C4L -0.1(3) . . . . ?
C8L N9L C3L C2L -177.7(3) . . . . ?
C6H N1H C2H N2H 178.6(3) . . . . ?
C6H N1H C2H N3H -0.2(5) . . . . ?
C5H N7H C8H N9H 0.3(4) . . . . ?
C4D' O4D' C1D' N9D -122.3(3) . . . . ?
C4D' O4D' C1D' C2D' -1.1(3) . . . . ?
C4D' C3D' C2D' C1D' -31.1(3) . . . . ?
C3L' C4L' C5L' O5L' -161.9(3) . . . . ?
C1L' O4L' C4L' C5L' 122.7(3) . . . . ?
C1L' O4L' C4L' C3L' 1.8(3) . . . . ?
C1L' N7L C4L N5L 5.8(5) . . . . ?
C1L' N7L C4L C3L -174.9(3) . . . . ?
C1L' N7L C8L N9L 174.6(3) . . . . ?
C1C' O4C' C4C' C3C' 11.0(4) . . . . ?
C1C' O4C' C4C' C5C' 137.7(3) . . . . ?
C1C' N9C C4C N3C -5.3(5) . . . . ?
C1C' N9C C4C C5C 174.4(3) . . . . ?
C1C' N9C C8C N7C -174.2(3) . . . . ?
C8A N7A C5A C6A -179.5(4) . . . . ?
C8A N7A C5A C4A -0.2(4) . . . . ?
C8A N9A C1A' O4A' 52.1(4) . . . . ?
C8A N9A C1A' C2A' -64.0(5) . . . . ?
C8A N9A C4A N3A 177.9(3) . . . . ?
C8A N9A C4A C5A -1.0(4) . . . . ?
C6F N1F C2F N3F -0.8(5) . . . . ?
C6F N1F C2F N2F 179.0(3) . . . . ?
C2C N1C C6C O6C -179.3(3) . . . . ?
C2C N1C C6C C5C -0.7(4) . . . . ?
C2C N3C C4C N9C -178.0(3) . . . . ?
C2C N3C C4C C5C 2.3(5) . . . . ?
C3K N9K C8K N7K 0.2(4) . . . . ?
C8H N7H C5H C4H 0.2(4) . . . . ?
C8H N7H C5H C6H 179.1(4) . . . . ?
C8H N9H C4H N3H 179.0(3) . . . . ?
C8H N9H C4H C5H 0.7(4) . . . . ?
C8H N9H C1H' O4H' 17.5(4) . . . . ?
C8H N9H C1H' C2H' -101.5(4) . . . . ?
C2H' C3H' C4H' O4H' 29.5(3) . . . . ?
C2H' C3H' C4H' C5H' -91.7(4) . . . . ?
C3F' C4F' C5F' O5F' -167.9(3) . . . . ?
C8E N9E C4E N3E 179.7(3) . . . . ?
C8E N9E C4E C5E 0.6(3) . . . . ?
C8E N9E C1E' O4E' 2.8(5) . . . . ?
C8E N9E C1E' C2E' -112.9(4) . . . . ?
C8E N7E C5E C6E -179.4(3) . . . . ?
C8E N7E C5E C4E 0.0(4) . . . . ?
C5F N7F C8F N9F 1.1(4) . . . . ?
C2E' C3E' C4E' O4E' 21.2(4) . . . . ?
C2E' C3E' C4E' C5E' -101.7(4) . . . . ?
C4AA N0AA C1AA N1AA -1.3(5) . . . . ?
C4AA N0AA C1AA N4AA -178.2(3) . . . . ?
C4AA C3AA C2AA N1AA -0.6(5) . . . . ?
C4AA C3AA C2AA N3AA -179.5(3) . . . . ?
C1A' O4A' C4A' C5A' 97.8(3) . . . . ?
C1A' O4A' C4A' C3A' -22.7(3) . . . . ?
C1A' N9A C8A N7A -166.9(3) . . . . ?
C1A' N9A C4A N3A -15.5(6) . . . . ?
C1A' N9A C4A C5A 165.6(3) . . . . ?
C8B N9B C4B N3B 177.3(3) . . . . ?
C8B N9B C4B C5B 0.5(3) . . . . ?
C8B N9B C1B' O4B' 65.7(5) . . . . ?
C8B N9B C1B' C2B' -50.7(4) . . . . ?
C8B N7B C5B C4B 0.0(4) . . . . ?
C8B N7B C5B C6B 179.3(3) . . . . ?
C5A' C4A' C3A' O3A' 156.6(3) . . . . ?
C5A' C4A' C3A' C2A' -87.6(3) . . . . ?
C3A' C4A' C5A' O5A' 161.5(3) . . . . ?
C1H' O4H' C4H' C3H' -11.6(4) . . . . ?
C1H' O4H' C4H' C5H' 113.6(4) . . . . ?
C1H' N9H C4H N3H -7.6(5) . . . . ?
C1H' N9H C4H C5H 174.2(3) . . . . ?
C1H' N9H C8H N7H -174.1(3) . . . . ?
C1H' C2H' C3H' O3H' 79.1(4) . . . . ?
C1H' C2H' C3H' C4H' -35.6(3) . . . . ?
C6C N1C C2C N3C 1.8(5) . . . . ?
C6C N1C C2C N2C -177.4(3) . . . . ?
C6C C5C C4C N9C 178.7(3) . . . . ?
C6C C5C C4C N3C -1.5(5) . . . . ?
C4A N9A C8A N7A 1.0(4) . . . . ?
C4A N9A C1A' O4A' -112.6(4) . . . . ?
C4A N9A C1A' C2A' 131.3(4) . . . . ?
C4A N3A C2A N1A 0.1(4) . . . . ?
C4A N3A C2A N2A -179.4(3) . . . . ?
C8I N7I C5I C6I -178.3(3) . . . . ?
C8I N7I C5I C4I -1.2(4) . . . . ?
C8I N9I C4I N3I 179.2(3) . . . . ?
C8I N9I C4I C5I 0.7(4) . . . . ?
C8I N9I C1I' O4I' 26.6(4) . . . . ?
C8I N9I C1I' C2I' -91.0(5) . . . . ?
C4E N3E C2E N1E 0.1(5) . . . . ?
C4E N3E C2E N2E -178.3(3) . . . . ?
C4E N9E C8E N7E -0.6(4) . . . . ?
C4E N9E C1E' O4E' -179.0(3) . . . . ?
C4E N9E C1E' C2E' 65.3(5) . . . . ?
C3H' C2H' C1H' O4H' 29.7(3) . . . . ?
C3H' C2H' C1H' N9H 149.0(3) . . . . ?
C3H' C4H' C5H' O5H' 50.0(5) . . . . ?
C6B N1B C2B N3B 3.1(5) . . . . ?
C6B N1B C2B N2B -177.2(3) . . . . ?
C5B' C4B' C3B' O3B' 145.3(3) . . . . ?
C5B' C4B' C3B' C2B' -97.5(3) . . . . ?
C2B N3B C4B N9B -177.5(3) . . . . ?
C2B N3B C4B C5B -1.5(5) . . . . ?
C2B N1B C6B O6B -179.4(3) . . . . ?
C2B N1B C6B C5B -0.9(4) . . . . ?
C4D N9D C8D N7D 0.1(4) . . . . ?
C4D N9D C1D' O4D' -162.1(3) . . . . ?
C4D N9D C1D' C2D' 80.4(4) . . . . ?
C4D N3D C2D N1D 3.1(4) . . . . ?
C4D N3D C2D N2D -178.7(3) . . . . ?
C3E' C2E' C1E' O4E' 27.2(4) . . . . ?
C3E' C2E' C1E' N9E 143.7(3) . . . . ?
C3E' C4E' C5E' O5E' 55.9(4) . . . . ?
C2A N1A C6A O6A -179.5(3) . . . . ?
C2A N1A C6A C5A 1.5(5) . . . . ?
C2A N3A C4A N9A -179.0(3) . . . . ?
C2A N3A C4A C5A -0.4(5) . . . . ?
C8F N9F C4F N3F -177.5(3) . . . . ?
C8F N9F C4F C5F 2.0(3) . . . . ?
C8F N9F C1F' O4F' 92.6(4) . . . . ?
C8F N9F C1F' C2F' -26.9(4) . . . . ?
C8F N7F C5F C4F 0.3(4) . . . . ?
C8F N7F C5F C6F 178.5(4) . . . . ?
O5I' C5I' C4I' O4I' 68.6(5) . . . . ?
O5I' C5I' C4I' C3I' -175.9(4) . . . . ?
C1F' O4F' C4F' C3F' 15.9(3) . . . . ?
C1F' O4F' C4F' C5F' 137.8(3) . . . . ?
C1F' N9F C4F N3F 2.5(5) . . . . ?
C1F' N9F C4F C5F -178.0(3) . . . . ?
C1F' N9F C8F N7F 178.0(3) . . . . ?
C5AA N3AA C6AA O2AA 5.8(4) . . . . ?
C5AA N3AA C6AA C7AA -111.8(3) . . . . ?
C5AA N3AA C2AA N1AA -180.0(3) . . . . ?
C5AA N3AA C2AA C3AA -1.0(3) . . . . ?
C5AA N2AA C3AA C2AA -0.7(4) . . . . ?
C5AA N2AA C3AA C4AA 179.9(3) . . . . ?
C2D' C3D' C4D' O4D' 31.0(3) . . . . ?
C2D' C3D' C4D' C5D' -90.1(4) . . . . ?
C2D' C3D' C4D' C5 -98.3(6) . . . . ?
C0AA C9AA C8AA O1AA 151.1(3) . . . . ?
C0AA C9AA C8AA C7AA -93.6(3) . . . . ?
C1E' O4E' C4E' C3E' -4.6(4) . . . . ?
C1E' O4E' C4E' C5E' 120.7(3) . . . . ?
C1E' N9E C8E N7E 177.8(3) . . . . ?
C1E' N9E C4E N3E 1.1(5) . . . . ?
C1E' N9E C4E C5E -178.0(3) . . . . ?
C1E' C2E' C3E' C4E' -29.1(4) . . . . ?
C1E' C2E' C3E' O3 88.1(3) . . . . ?
C4C' O4C' C1C' N9C -158.5(3) . . . . ?
C4C' O4C' C1C' C2C' -30.4(4) . . . . ?
C4C' C3C' C2C' C1C' -28.4(5) . . . . ?
C4F' O4F' C1F' N9F -114.6(3) . . . . ?
C4F' O4F' C1F' C2F' 8.6(3) . . . . ?
C4F' C3F' C2F' C1F' 37.2(3) . . . . ?
C1D' O4D' C4D' C3D' -19.3(3) . . . . ?
C1D' O4D' C4D' C5D' 102.8(4) . . . . ?
C1D' O4D' C4D' C5 110.3(5) . . . . ?
C1D' N9D C8D N7D -179.9(3) . . . . ?
C1D' N9D C4D N3D -1.0(5) . . . . ?
C1D' N9D C4D C5D -178.8(3) . . . . ?
C3C' C4C' C5C' O5C' 46.9(5) . . . . ?
C2F' C3F' C4F' O4F' -33.4(3) . . . . ?
C2F' C3F' C4F' C5F' -152.5(3) . . . . ?
O3I' C3I' C4I' O4I' -103.1(3) . . . . ?
O3I' C3I' C4I' C5I' 141.1(4) . . . . ?
C4E' O4E' C1E' N9E -133.7(3) . . . . ?
C4E' O4E' C1E' C2E' -14.2(4) . . . . ?
C2G' C3G' C4G' O4G' 7.9(4) . . . . ?
C2G' C3G' C4G' C5G' -111.9(4) . . . . ?
C4I N3I C2I N1I -0.5(5) . . . . ?
C4I N3I C2I N2I 177.9(3) . . . . ?
C4I N9I C8I N7I -1.6(4) . . . . ?
C4I N9I C1I' O4I' -156.4(3) . . . . ?
C4I N9I C1I' C2I' 86.0(4) . . . . ?
C3B' C4B' C5B' O5B' 175.2(3) . . . . ?
C1I' O4I' C4I' C3I' 8.2(4) . . . . ?
C1I' O4I' C4I' C5I' 126.2(4) . . . . ?
C1I' N9I C8I N7I 175.9(3) . . . . ?
C1I' N9I C4I N3I 1.7(5) . . . . ?
C1I' N9I C4I C5I -176.8(3) . . . . ?
C1I' C2I' C3I' O3I' 83.8(4) . . . . ?
C1I' C2I' C3I' C4I' -28.0(4) . . . . ?
C2I' C3I' C4I' O4I' 13.3(4) . . . . ?
C2I' C3I' C4I' C5I' -102.5(4) . . . . ?
C4H' O4H' C1H' N9H -134.1(3) . . . . ?
C4H' O4H' C1H' C2H' -11.1(3) . . . . ?
C4I' O4I' C1I' N9I -148.9(3) . . . . ?
C4I' O4I' C1I' C2I' -27.0(3) . . . . ?
C5C' C4C' C3C' O3C' 138.0(4) . . . . ?
C5C' C4C' C3C' C2C' -110.6(4) . . . . ?
O3 C3E' C4E' O4E' -96.0(3) . . . . ?
O3 C3E' C4E' C5E' 141.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
