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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2445286'
loop_
_audit_author_name
_audit_author_address
'Xiue Jiang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;
_audit_creation_date             2025-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H3 N4 O6), 2(C2 H6 N5), 2(H2 O), C2 H3 N'
_chemical_formula_sum            'C16 H25 N19 O14'
_chemical_formula_weight         707.55
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.8568(2)
_cell_length_b                   7.9049(3)
_cell_length_c                   18.9454(9)
_cell_angle_alpha                79.632(2)
_cell_angle_beta                 87.383(2)
_cell_angle_gamma                77.4320(10)
_cell_volume                     698.33(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5439
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1288 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.7297.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8029
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2087
_reflns_number_total             2836
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+0.4546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N2-C3
 1.14 with sigma of 0.02
 C3-N2
 1.137 with sigma of 0.01
 C3-C4
 1.456 with sigma of 0.01
 C4-N2
 2.593 with sigma of 0.02
 N2-C4
 2.59 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N2 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
4. Rigid body (RIGU) restrains
 N2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N2(0.5) C3(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
6.a Free rotating group:
 O007(H00I,H00J)
6.b Aromatic/amide H refined with riding coordinates:
 N006(H006), N00B(H00D)
6.c X=CH2 refined with riding coordinates:
 N00F(H00E,H00F), N00G(H00G,H00H)
6.d Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C4(H4A,H4B,H4C)
;
_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
O001 O 0.9364(3) 0.3853(2) 0.59858(8) 0.0254(4) Uani 1 1 d . . . . .
O002 O 0.4968(3) 0.2893(2) 0.81436(8) 0.0266(4) Uani 1 1 d . . . . .
O003 O 1.4236(4) 0.1730(2) 0.58484(9) 0.0334(4) Uani 1 1 d . . . . .
O004 O 1.1526(4) -0.1444(2) 0.87742(9) 0.0309(4) Uani 1 1 d . . . . .
O005 O 0.7478(4) 0.0030(2) 0.90584(9) 0.0321(4) Uani 1 1 d . . . . .
N006 N -0.0022(4) 0.4646(2) 0.86249(10) 0.0194(4) Uani 1 1 d . . . . .
H006 H 0.126958 0.454699 0.828502 0.023 Uiso 1 1 calc R U . . .
O007 O 0.1718(4) 0.6188(3) 0.70978(10) 0.0401(5) Uani 1 1 d G . . . .
H00I H 0.165571 0.677256 0.666135 0.060 Uiso 1 1 d G U . . .
H00J H 0.326031 0.538070 0.711064 0.060 Uiso 1 1 d G U . . .
N008 N 0.9447(4) -0.0239(2) 0.86325(10) 0.0225(4) Uani 1 1 d . . . . .
N009 N 0.7143(4) 0.3360(2) 0.70678(10) 0.0219(4) Uani 1 1 d . . . . .
N00A N 1.1417(4) 0.0470(2) 0.75091(10) 0.0211(4) Uani 1 1 d . . . . .
N00B N -0.3799(4) 0.5603(2) 0.92095(10) 0.0237(4) Uani 1 1 d . . . . .
H00D H -0.542428 0.623911 0.932496 0.028 Uiso 1 1 calc R U . . .
N00C N 1.3911(4) 0.0848(3) 0.64322(10) 0.0263(5) Uani 1 1 d . . . . .
N00D N -0.2238(4) 0.4116(3) 0.96475(10) 0.0243(5) Uani 1 1 d . . . . .
O00E O 1.5599(5) -0.0494(3) 0.66757(11) 0.0629(7) Uani 1 1 d . . . . .
N00F N -0.3197(4) 0.7168(3) 0.80327(11) 0.0285(5) Uani 1 1 d . . . . .
H00E H -0.478965 0.794827 0.804190 0.034 Uiso 1 1 calc R U . . .
H00F H -0.209927 0.722532 0.765040 0.034 Uiso 1 1 calc R U . . .
N00G N 0.2086(4) 0.2165(3) 0.94772(11) 0.0276(5) Uani 1 1 d . . . . .
H00G H 0.200294 0.148674 0.989695 0.033 Uiso 1 1 calc R U . . .
H00H H 0.352813 0.191408 0.918766 0.033 Uiso 1 1 calc R U . . .
C00H C 0.0032(5) 0.3569(3) 0.92804(12) 0.0219(5) Uani 1 1 d . . . . .
C00I C 0.9299(5) 0.0915(3) 0.79397(12) 0.0200(5) Uani 1 1 d . . . . .
C00J C 0.6979(5) 0.2411(3) 0.77506(12) 0.0201(5) Uani 1 1 d . . . . .
C00K C 0.9265(5) 0.2924(3) 0.66398(12) 0.0206(5) Uani 1 1 d . . . . .
C00L C -0.2445(5) 0.5894(3) 0.85994(12) 0.0214(5) Uani 1 1 d . . . . .
C00M C 1.1484(4) 0.1431(3) 0.68694(11) 0.0197(5) Uani 1 1 d . . . . .
C00N C 0.7051(5) 0.5342(3) 0.57832(13) 0.0298(6) Uani 1 1 d . . . . .
H00A H 0.731274 0.589108 0.528515 0.045 Uiso 1 1 calc R U . . .
H00B H 0.700569 0.620260 0.609918 0.045 Uiso 1 1 calc R U . . .
H00C H 0.526857 0.494072 0.582801 0.045 Uiso 1 1 calc R U . . .
N2 N 1.1330(11) -0.1692(7) 0.5723(3) 0.0450(13) Uani 0.5 1 d D U P A -1
C3 C 1.052(5) -0.0532(19) 0.5276(10) 0.031(3) Uani 0.5 1 d D U P A -1
C4 C 0.941(6) 0.0967(19) 0.4716(10) 0.034(3) Uani 0.5 1 d D U P A -1
H4A H 1.056978 0.089224 0.428191 0.050 Uiso 0.5 1 calc R U P A -1
H4B H 0.944528 0.206552 0.488358 0.050 Uiso 0.5 1 calc R U P A -1
H4C H 0.746128 0.094781 0.460915 0.050 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00K 1.326(3) . ?
O001 C00N 1.448(3) . ?
O002 C00J 1.236(3) . ?
O003 N00C 1.220(2) . ?
O004 N008 1.230(2) . ?
O005 N008 1.230(2) . ?
N006 H006 0.8800 . ?
N006 C00H 1.371(3) . ?
N006 C00L 1.358(3) . ?
O007 H00I 0.8700 . ?
O007 H00J 0.8700 . ?
N008 C00I 1.452(3) . ?
N009 C00J 1.382(3) . ?
N009 C00K 1.307(3) . ?
N00A C00I 1.310(3) . ?
N00A C00M 1.312(3) . ?
N00B H00D 0.8800 . ?
N00B N00D 1.402(3) . ?
N00B C00L 1.312(3) . ?
N00C O00E 1.221(3) . ?
N00C C00M 1.449(3) . ?
N00D C00H 1.310(3) . ?
N00F H00E 0.8800 . ?
N00F H00F 0.8800 . ?
N00F C00L 1.336(3) . ?
N00G H00G 0.8800 . ?
N00G H00H 0.8800 . ?
N00G C00H 1.330(3) . ?
C00I C00J 1.449(3) . ?
C00K C00M 1.431(3) . ?
C00N H00A 0.9800 . ?
C00N H00B 0.9800 . ?
C00N H00C 0.9800 . ?
N2 C3 1.143(8) . ?
C3 C4 1.464(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00K O001 C00N 116.90(17) . . ?
C00H N006 H006 126.5 . . ?
C00L N006 H006 126.5 . . ?
C00L N006 C00H 107.07(19) . . ?
H00I O007 H00J 104.5 . . ?
O004 N008 C00I 119.17(18) . . ?
O005 N008 O004 122.31(19) . . ?
O005 N008 C00I 118.52(18) . . ?
C00K N009 C00J 121.41(19) . . ?
C00I N00A C00M 118.83(19) . . ?
N00D N00B H00D 125.5 . . ?
C00L N00B H00D 125.5 . . ?
C00L N00B N00D 108.95(18) . . ?
O003 N00C O00E 122.5(2) . . ?
O003 N00C C00M 119.36(19) . . ?
O00E N00C C00M 118.07(19) . . ?
C00H N00D N00B 106.26(18) . . ?
H00E N00F H00F 120.0 . . ?
C00L N00F H00E 120.0 . . ?
C00L N00F H00F 120.0 . . ?
H00G N00G H00H 120.0 . . ?
C00H N00G H00G 120.0 . . ?
C00H N00G H00H 120.0 . . ?
N00D C00H N006 109.6(2) . . ?
N00D C00H N00G 127.4(2) . . ?
N00G C00H N006 123.1(2) . . ?
N00A C00I N008 114.05(19) . . ?
N00A C00I C00J 123.9(2) . . ?
C00J C00I N008 122.09(19) . . ?
O002 C00J N009 119.3(2) . . ?
O002 C00J C00I 125.9(2) . . ?
N009 C00J C00I 114.77(19) . . ?
O001 C00K C00M 119.46(19) . . ?
N009 C00K O001 120.2(2) . . ?
N009 C00K C00M 120.4(2) . . ?
N00B C00L N006 108.2(2) . . ?
N00B C00L N00F 128.5(2) . . ?
N00F C00L N006 123.4(2) . . ?
N00A C00M N00C 115.04(19) . . ?
N00A C00M C00K 120.8(2) . . ?
C00K C00M N00C 124.19(19) . . ?
O001 C00N H00A 109.5 . . ?
O001 C00N H00B 109.5 . . ?
O001 C00N H00C 109.5 . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
N2 C3 C4 178.2(15) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
O001 C00K C00M N00A -178.8(2) . . . . ?
O001 C00K C00M N00C 0.6(3) . . . . ?
O003 N00C C00M N00A -175.2(2) . . . . ?
O003 N00C C00M C00K 5.3(3) . . . . ?
O004 N008 C00I N00A 3.5(3) . . . . ?
O004 N008 C00I C00J -177.0(2) . . . . ?
O005 N008 C00I N00A -176.6(2) . . . . ?
O005 N008 C00I C00J 2.9(3) . . . . ?
N008 C00I C00J O002 1.8(4) . . . . ?
N008 C00I C00J N009 -179.24(19) . . . . ?
N009 C00K C00M N00A 0.5(3) . . . . ?
N009 C00K C00M N00C 179.9(2) . . . . ?
N00A C00I C00J O002 -178.7(2) . . . . ?
N00A C00I C00J N009 0.2(3) . . . . ?
N00B N00D C00H N006 -0.1(3) . . . . ?
N00B N00D C00H N00G -178.1(2) . . . . ?
N00D N00B C00L N006 -0.4(2) . . . . ?
N00D N00B C00L N00F 179.6(2) . . . . ?
O00E N00C C00M N00A 2.8(3) . . . . ?
O00E N00C C00M C00K -176.7(2) . . . . ?
C00H N006 C00L N00B 0.3(2) . . . . ?
C00H N006 C00L N00F -179.7(2) . . . . ?
C00I N00A C00M N00C 179.6(2) . . . . ?
C00I N00A C00M C00K -0.9(3) . . . . ?
C00J N009 C00K O001 179.68(19) . . . . ?
C00J N009 C00K C00M 0.4(3) . . . . ?
C00K N009 C00J O002 178.3(2) . . . . ?
C00K N009 C00J C00I -0.7(3) . . . . ?
C00L N006 C00H N00D -0.1(3) . . . . ?
C00L N006 C00H N00G 177.9(2) . . . . ?
C00L N00B N00D C00H 0.4(3) . . . . ?
C00M N00A C00I N008 -179.92(19) . . . . ?
C00M N00A C00I C00J 0.6(3) . . . . ?
C00N O001 C00K N009 0.3(3) . . . . ?
C00N O001 C00K C00M 179.6(2) . . . . ?

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

data_jxe29_0m
_database_code_depnum_ccdc_archive 'CCDC 2485167'
loop_
_audit_author_name
_audit_author_address
'Xiue Jiang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;
_audit_creation_date             2025-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H8 Li N4 Na O11'
_chemical_formula_sum            'C4 H9 Li N4 Na O11'
_chemical_formula_weight         319.08
_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'
Li Li -0.0003 0.0001 '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'
Na Na 0.0362 0.0249 '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           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8258(19)
_cell_length_b                   8.446(2)
_cell_length_c                   10.152(2)
_cell_angle_alpha                90.324(8)
_cell_angle_beta                 100.963(8)
_cell_angle_gamma                116.811(7)
_cell_volume                     584.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1580
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.6582.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       blok
_exptl_crystal_F_000             326
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6269
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1321
_reflns_number_total             2386
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1730P)²+0.9026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.3104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All Li(H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O00A-H00F
 1 with sigma of 0.005
 O00A-H00E
 1 with sigma of 0.005
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
4.a Rotating group:
 O003(H00A,H00B), O009(H00C,H00D), O00E(H00G,H00H)
;
_atom_sites_solution_hydrogens   difmap
_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
Na01 Na 0.2263(3) 0.3952(3) -0.0013(2) 0.0357(7) Uani 1 1 d . U . . .
O002 O 0.1925(6) 0.6711(5) 0.6138(4) 0.0351(11) Uani 1 1 d . U . . .
O003 O 1.0993(6) 0.9141(5) 0.7550(4) 0.0354(10) Uani 1 1 d . U . . .
H00A H 1.197056 0.874631 0.727418 0.053 Uiso 1 1 d R U . . .
H00B H 1.000238 0.786060 0.769898 0.053 Uiso 1 1 d R U . . .
O004 O 0.8051(6) 0.6990(5) 0.2824(4) 0.0352(10) Uani 1 1 d . U . . .
O005 O 0.4885(6) 0.9737(5) 0.7220(4) 0.0359(11) Uani 1 1 d . U . . .
O006 O 0.8071(6) 0.8882(6) 0.4853(4) 0.0360(11) Uani 1 1 d . U . . .
O007 O 0.5305(6) 0.5737(6) 0.1400(4) 0.0402(11) Uani 1 1 d . U . . .
O008 O 0.2156(6) 0.4124(6) 0.2373(4) 0.0374(11) Uani 1 1 d . U . . .
O009 O 0.3250(6) 0.6858(6) -0.0864(4) 0.0396(11) Uani 1 1 d . U . . .
H00C H 0.286874 0.672188 -0.174726 0.059 Uiso 1 1 d R U . . .
H00D H 0.453599 0.744704 -0.071853 0.059 Uiso 1 1 d R U . . .
O00A O 0.2525(7) 0.1203(6) 0.0095(4) 0.0410(11) Uani 1 1 d D U . . .
H00E H 0.214(11) 0.062(9) -0.085(3) 0.062 Uiso 1 1 d D U . . .
O00B O 0.7725(6) 1.0362(7) 0.6916(5) 0.0529(14) Uani 1 1 d . U . . .
N00C N 0.6228(7) 0.6403(6) 0.2560(5) 0.0281(11) Uani 1 1 d . U . . .
N00D N 0.5910(7) 0.9382(6) 0.6602(5) 0.0300(11) Uani 1 1 d . U . . .
O00E O -0.1029(7) 0.2676(7) -0.0715(5) 0.0547(14) Uani 1 1 d . U . . .
H00G H -0.139062 0.252654 -0.162352 0.082 Uiso 1 1 d R U . . .
H00H H -0.149574 0.341258 -0.048407 0.082 Uiso 1 1 d R U . . .
N00F N 0.2216(7) 0.5526(6) 0.4271(5) 0.0311(11) Uani 1 1 d . U . . .
C00G C 0.5077(8) 0.7994(7) 0.5562(5) 0.0284(13) Uani 1 1 d . U . . .
C00H C 0.3160(8) 0.5333(7) 0.3302(6) 0.0293(13) Uani 1 1 d . U . . .
N00I N 0.6270(9) 0.7841(7) 0.4682(5) 0.0409(13) Uani 1 1 d . U . . .
C00J C 0.5209(8) 0.6508(7) 0.3538(5) 0.0269(12) Uani 1 1 d . U . . .
C00K C 0.3026(9) 0.6778(8) 0.5382(6) 0.0301(13) Uani 1 1 d . U . . .
Li0L Li 1.0037(15) 1.0511(14) 0.6311(10) 0.036(2) Uani 1 1 d . U . . .
H00F H 0.201(10) 0.046(8) 0.083(5) 0.054 Uiso 1 1 d D 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
Na01 Na01 3.821(5) 2_665 ?
Na01 O004 2.892(5) 2_665 ?
Na01 O007 2.332(5) . ?
Na01 O007 2.499(5) 2_665 ?
Na01 O008 2.445(5) . ?
Na01 O009 2.436(5) . ?
Na01 O00A 2.422(5) . ?
Na01 O00E 2.257(5) . ?
O002 C00K 1.243(7) . ?
O003 H00A 1.0416 . ?
O003 H00B 1.0410 . ?
O003 Li0L 1.980(12) . ?
O004 N00C 1.252(6) . ?
O004 Li0L 2.024(11) 2_776 ?
O005 N00D 1.238(6) . ?
O006 N00I 1.256(7) . ?
O006 Li0L 1.911(11) . ?
O006 Li0L 1.960(11) 2_776 ?
O007 N00C 1.236(6) . ?
O008 C00H 1.238(7) . ?
O009 H00C 0.8792 . ?
O009 H00D 0.8792 . ?
O00A H00E 1.000(5) . ?
O00A H00F 1.000(5) . ?
O00B N00D 1.252(6) . ?
O00B Li0L 1.971(11) . ?
N00C C00J 1.412(7) . ?
N00D C00G 1.396(7) . ?
O00E H00G 0.9019 . ?
O00E H00H 0.9008 . ?
N00F C00H 1.387(7) . ?
N00F C00K 1.379(7) . ?
C00G N00I 1.452(8) . ?
C00G C00K 1.436(8) . ?
C00H C00J 1.424(8) . ?
N00I C00J 1.442(7) . ?
Li0L Li0L 2.776(19) 2_776 ?

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
O004 Na01 Na01 81.93(11) 2_665 2_665 ?
O007 Na01 Na01 39.29(11) . 2_665 ?
O007 Na01 Na01 36.21(10) 2_665 2_665 ?
O007 Na01 O004 46.04(13) 2_665 2_665 ?
O007 Na01 O004 120.93(16) . 2_665 ?
O007 Na01 O007 75.51(16) . 2_665 ?
O007 Na01 O008 66.21(15) . . ?
O007 Na01 O009 76.69(17) . . ?
O007 Na01 O00A 96.00(18) . . ?
O008 Na01 Na01 103.93(13) . 2_665 ?
O008 Na01 O004 168.86(16) . 2_665 ?
O008 Na01 O007 138.10(17) . 2_665 ?
O009 Na01 Na01 71.32(13) . 2_665 ?
O009 Na01 O004 79.49(15) . 2_665 ?
O009 Na01 O007 74.05(16) . 2_665 ?
O009 Na01 O008 111.25(17) . . ?
O00A Na01 Na01 83.79(14) . 2_665 ?
O00A Na01 O004 78.64(14) . 2_665 ?
O00A Na01 O007 74.76(17) . 2_665 ?
O00A Na01 O008 92.44(17) . . ?
O00A Na01 O009 148.81(19) . . ?
O00E Na01 Na01 162.42(17) . 2_665 ?
O00E Na01 O004 80.94(16) . 2_665 ?
O00E Na01 O007 156.61(19) . . ?
O00E Na01 O007 126.96(18) . 2_665 ?
O00E Na01 O008 93.62(17) . . ?
O00E Na01 O009 101.59(19) . . ?
O00E Na01 O00A 96.6(2) . . ?
H00A O003 H00B 94.4 . . ?
Li0L O003 H00A 118.2 . . ?
Li0L O003 H00B 118.8 . . ?
N00C O004 Na01 87.7(3) . 2_665 ?
N00C O004 Li0L 123.6(4) . 2_776 ?
Li0L O004 Na01 119.6(3) 2_776 2_665 ?
N00I O006 Li0L 133.5(5) . 2_776 ?
N00I O006 Li0L 134.9(5) . . ?
Li0L O006 Li0L 91.6(4) . 2_776 ?
Na01 O007 Na01 104.49(16) . 2_665 ?
N00C O007 Na01 107.6(3) . 2_665 ?
N00C O007 Na01 147.0(4) . . ?
C00H O008 Na01 131.2(4) . . ?
Na01 O009 H00C 109.8 . . ?
Na01 O009 H00D 109.9 . . ?
H00C O009 H00D 104.1 . . ?
Na01 O00A H00E 107(4) . . ?
Na01 O00A H00F 117(4) . . ?
H00E O00A H00F 119(6) . . ?
N00D O00B Li0L 136.2(5) . . ?
O004 N00C C00J 122.1(4) . . ?
O007 N00C O004 118.6(5) . . ?
O007 N00C C00J 119.3(5) . . ?
O005 N00D O00B 117.2(4) . . ?
O005 N00D C00G 121.5(5) . . ?
O00B N00D C00G 121.2(5) . . ?
Na01 O00E H00G 111.4 . . ?
Na01 O00E H00H 110.7 . . ?
H00G O00E H00H 102.9 . . ?
C00K N00F C00H 127.1(5) . . ?
N00D C00G N00I 119.9(5) . . ?
N00D C00G C00K 117.9(5) . . ?
C00K C00G N00I 122.1(5) . . ?
O008 C00H N00F 116.8(5) . . ?
O008 C00H C00J 127.7(5) . . ?
N00F C00H C00J 115.4(5) . . ?
O006 N00I C00G 122.2(5) . . ?
O006 N00I C00J 122.4(5) . . ?
C00J N00I C00G 115.2(5) . . ?
N00C C00J C00H 117.6(5) . . ?
N00C C00J N00I 118.6(5) . . ?
C00H C00J N00I 123.7(5) . . ?
O002 C00K N00F 116.9(5) . . ?
O002 C00K C00G 126.8(5) . . ?
N00F C00K C00G 116.2(5) . . ?
O003 Li0L O004 99.2(5) . 2_776 ?
O003 Li0L Li0L 108.6(6) . 2_776 ?
O004 Li0L Li0L 119.9(7) 2_776 2_776 ?
O006 Li0L O003 98.4(5) 2_776 . ?
O006 Li0L O003 108.2(5) . . ?
O006 Li0L O004 151.8(7) . 2_776 ?
O006 Li0L O004 81.2(4) 2_776 2_776 ?
O006 Li0L O006 88.4(4) . 2_776 ?
O006 Li0L O00B 82.2(4) . . ?
O006 Li0L O00B 156.7(7) 2_776 . ?
O006 Li0L Li0L 44.9(3) . 2_776 ?
O006 Li0L Li0L 43.5(3) 2_776 2_776 ?
O00B Li0L O003 104.7(5) . . ?
O00B Li0L O004 97.3(5) . 2_776 ?
O00B Li0L Li0L 123.7(6) . 2_776 ?

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
Na01 O004 N00C O007 2.4(5) 2_665 . . . ?
Na01 O004 N00C C00J -176.4(5) 2_665 . . . ?
Na01 O007 N00C O004 163.2(5) . . . . ?
Na01 O007 N00C O004 -2.9(6) 2_665 . . . ?
Na01 O007 N00C C00J 175.9(4) 2_665 . . . ?
Na01 O007 N00C C00J -18.0(10) . . . . ?
Na01 O008 C00H N00F 145.1(4) . . . . ?
Na01 O008 C00H C00J -38.3(9) . . . . ?
O004 N00C C00J C00H -160.0(5) . . . . ?
O004 N00C C00J N00I 22.6(8) . . . . ?
O005 N00D C00G N00I 167.5(5) . . . . ?
O005 N00D C00G C00K -11.0(8) . . . . ?
O006 N00I C00J N00C -1.6(8) . . . . ?
O006 N00I C00J C00H -178.7(6) . . . . ?
O007 N00C C00J C00H 21.1(8) . . . . ?
O007 N00C C00J N00I -156.2(5) . . . . ?
O008 C00H C00J N00C 5.2(9) . . . . ?
O008 C00H C00J N00I -177.6(6) . . . . ?
O00B N00D C00G N00I -9.9(9) . . . . ?
O00B N00D C00G C00K 171.6(6) . . . . ?
N00D C00G N00I O006 2.9(9) . . . . ?
N00D C00G N00I C00J -172.2(5) . . . . ?
N00D C00G C00K O002 -7.7(9) . . . . ?
N00D C00G C00K N00F 174.2(5) . . . . ?
N00F C00H C00J N00C -178.1(5) . . . . ?
N00F C00H C00J N00I -0.9(8) . . . . ?
C00G N00I C00J N00C 173.5(5) . . . . ?
C00G N00I C00J C00H -3.6(8) . . . . ?
C00H N00F C00K O002 -179.3(6) . . . . ?
C00H N00F C00K C00G -1.0(9) . . . . ?
N00I C00G C00K O002 173.8(6) . . . . ?
N00I C00G C00K N00F -4.3(8) . . . . ?
C00K N00F C00H O008 -179.4(5) . . . . ?
C00K N00F C00H C00J 3.5(9) . . . . ?
C00K C00G N00I O006 -178.6(5) . . . . ?
C00K C00G N00I C00J 6.3(8) . . . . ?
Li0L O004 N00C O007 126.9(6) 2_776 . . . ?
Li0L O004 N00C C00J -51.9(8) 2_776 . . . ?
Li0L O006 N00I C00G -161.8(6) 2_776 . . . ?
Li0L O006 N00I C00G 17.1(10) . . . . ?
Li0L O006 N00I C00J 12.9(10) 2_776 . . . ?
Li0L O006 N00I C00J -168.2(6) . . . . ?
Li0L O00B N00D O005 -178.8(7) . . . . ?
Li0L O00B N00D C00G -1.3(11) . . . . ?

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

data_jxe25
_database_code_depnum_ccdc_archive 'CCDC 2485166'
loop_
_audit_author_name
_audit_author_address
'Xiue Jiang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;
_audit_creation_date             2025-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H9 K9 N20 O35, 3[H2O]'
_chemical_formula_sum            'C20 H15 K9 N20 O38'
_chemical_formula_weight         1495.42
_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'
K K 0.2009 0.2494 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3085(3)
_cell_length_b                   16.2606(5)
_cell_length_c                   18.1267(7)
_cell_angle_alpha                73.0990(10)
_cell_angle_beta                 88.4100(10)
_cell_angle_gamma                86.4830(10)
_cell_volume                     2338.63(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.390
_cell_measurement_theta_min      2.335
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0913 after correction.
The Ratio of minimum to maximum transmission is 0.6756.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26385
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7913
_reflns_number_total             9560
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.037
_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)+(0.0607P)²+6.2955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O13(H13A,H13B), O35(H35A,H35B), O22(H22), O21(H21A,H21B), O20(H20A,H20B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
K8 K 0.72697(10) 0.67483(5) 0.56046(4) 0.01020(17) Uani 1 1 d . . . . .
K2 K 0.23340(10) 1.05876(5) 0.44700(4) 0.01197(18) Uani 1 1 d . . . . .
K6 K 0.72504(10) 0.54784(5) 0.84624(5) 0.01245(18) Uani 1 1 d . . . . .
K9 K 1.86838(10) 0.29576(5) 0.79011(5) 0.01431(18) Uani 1 1 d . . . . .
K3 K 0.17410(10) 0.80718(5) 0.53242(4) 0.01359(18) Uani 1 1 d . . . . .
K7 K 1.27874(10) 0.56088(5) 0.49525(5) 0.01421(18) Uani 1 1 d . . . . .
K1 K 0.27615(10) 0.93149(5) 0.25874(5) 0.0178(2) Uani 1 1 d . . . . .
K4 K -0.38903(10) 0.80089(6) 0.85048(5) 0.01618(19) Uani 1 1 d . . . . .
K5 K -0.04521(11) 0.63678(6) 1.02262(5) 0.01672(19) Uani 1 1 d . . . . .
O23 O 0.9788(3) 0.45050(17) 0.82754(15) 0.0133(6) Uani 1 1 d . . . . .
O18 O 0.5597(3) 0.63859(16) 0.71749(15) 0.0119(5) Uani 1 1 d . . . . .
O24 O 0.8897(3) 0.58014(16) 0.69854(14) 0.0119(5) Uani 1 1 d . . . . .
O15 O -0.2345(3) 0.75925(18) 0.73362(15) 0.0156(6) Uani 1 1 d . . . . .
O14 O -0.0964(3) 0.67801(17) 0.86852(14) 0.0130(5) Uani 1 1 d . . . . .
O16 O -0.0919(3) 0.77771(16) 0.62909(14) 0.0118(5) Uani 1 1 d . . . . .
O4 O 0.1411(3) 1.08798(17) 0.18233(15) 0.0145(6) Uani 1 1 d . . . . .
O1 O -0.0877(3) 1.04364(17) 0.41935(14) 0.0135(6) Uani 1 1 d . . . . .
O28 O 1.5626(3) 0.51445(17) 0.61484(15) 0.0154(6) Uani 1 1 d . . . . .
O7 O 0.8691(3) 0.82166(17) 0.46393(14) 0.0143(6) Uani 1 1 d . . . . .
O2 O -0.4121(3) 1.05007(18) 0.42168(14) 0.0150(6) Uani 1 1 d . . . . .
O17 O 0.4504(3) 0.64737(17) 0.85911(15) 0.0134(5) Uani 1 1 d . . . . .
O6 O -0.3114(3) 1.17560(18) 0.08579(14) 0.0142(6) Uani 1 1 d . . . . .
O13 O 0.2139(3) 0.73627(17) 0.41705(15) 0.0165(6) Uani 1 1 d . . . . .
H13A H 0.122921 0.760644 0.396808 0.025 Uiso 1 1 d R U . . .
H13B H 0.286421 0.721164 0.387237 0.025 Uiso 1 1 d R U . . .
O9 O 0.3959(3) 0.90950(17) 0.40076(16) 0.0168(6) Uani 1 1 d . . . . .
O3 O -0.5369(3) 1.10453(19) 0.31443(16) 0.0190(6) Uani 1 1 d . . . . .
O31 O 2.0376(3) 0.60740(18) 0.35396(15) 0.0166(6) Uani 1 1 d . . . . .
O25 O 1.0464(3) 0.59427(19) 0.59935(15) 0.0177(6) Uani 1 1 d . . . . .
O26 O 1.5194(3) 0.42054(18) 0.85457(15) 0.0171(6) Uani 1 1 d . . . . .
O34 O 1.8570(3) 0.75383(18) 0.12255(16) 0.0181(6) Uani 1 1 d . . . . .
O30 O 1.9040(4) 0.59492(18) 0.46014(15) 0.0183(6) Uani 1 1 d . . . . .
O19 O 0.4300(4) 0.7250(2) 0.62202(15) 0.0223(7) Uani 1 1 d . . . . .
O27 O 1.6788(3) 0.43798(18) 0.71981(17) 0.0199(6) Uani 1 1 d . . . . .
O10 O 1.0027(3) 0.87745(18) 0.21032(16) 0.0184(6) Uani 1 1 d . . . . .
O35 O 1.7615(3) 0.30196(19) 0.93201(16) 0.0205(6) Uani 1 1 d . . . . .
H35A H 1.691228 0.345550 0.921728 0.031 Uiso 1 1 d R U . . .
H35B H 1.742037 0.267810 0.977698 0.031 Uiso 1 1 d R U . . .
O22 O 0.7840(4) 0.48411(18) 0.99972(16) 0.0227(7) Uani 1 1 d . . . . .
H22 H 0.709411 0.467539 1.034648 0.034 Uiso 1 1 d R U . . .
O8 O 0.5478(4) 0.82945(19) 0.49157(16) 0.0256(7) Uani 1 1 d . . . . .
O21 O -0.3971(4) 0.6420(2) 0.99124(16) 0.0229(7) Uani 1 1 d . . . . .
H21A H -0.459992 0.600390 1.011923 0.034 Uiso 1 1 d R U . . .
H21B H -0.405642 0.674720 1.021743 0.034 Uiso 1 1 d R U . . .
O5 O -0.0545(3) 1.1705(2) 0.06464(15) 0.0230(7) Uani 1 1 d . . . . .
O29 O 1.5816(3) 0.6237(2) 0.45029(16) 0.0220(7) Uani 1 1 d . . . . .
O32 O 1.4045(3) 0.79121(19) 0.21751(19) 0.0249(7) Uani 1 1 d . . . . .
N12 N 0.4396(4) 0.68479(19) 0.69168(17) 0.0101(6) Uani 1 1 d . . . . .
O12 O 0.5341(4) 0.9882(2) 0.15805(17) 0.0281(7) Uani 1 1 d . . . . .
N3 N -0.4115(4) 1.08151(19) 0.35056(17) 0.0108(6) Uani 1 1 d . . . . .
N14 N 1.2865(4) 0.51416(18) 0.68450(17) 0.0083(6) Uani 1 1 d . . . . .
N11 N -0.1042(4) 0.75498(18) 0.70086(17) 0.0085(6) Uani 1 1 d . . . . .
N1 N 0.0271(4) 1.06272(19) 0.30079(18) 0.0105(6) Uani 1 1 d . . . . .
N10 N 0.1705(4) 0.72078(18) 0.70485(16) 0.0075(6) Uani 1 1 d . . . . .
N7 N 0.5282(4) 0.87179(19) 0.42372(18) 0.0133(7) Uani 1 1 d . . . . .
N16 N 1.5594(4) 0.47643(19) 0.68505(18) 0.0109(6) Uani 1 1 d . . . . .
N15 N 1.0195(4) 0.56490(19) 0.66967(17) 0.0089(6) Uani 1 1 d . . . . .
N6 N 0.6221(4) 0.91295(19) 0.29780(18) 0.0106(6) Uani 1 1 d . . . . .
N4 N -0.1710(4) 1.1581(2) 0.10925(17) 0.0123(7) Uani 1 1 d . . . . .
N19 N 1.9116(4) 0.61903(19) 0.38860(17) 0.0113(6) Uani 1 1 d . . . . .
N18 N 1.7983(4) 0.69124(19) 0.27072(17) 0.0103(6) Uani 1 1 d . . . . .
N13 N 1.2488(4) 0.43754(19) 0.84232(17) 0.0109(6) Uani 1 1 d . . . . .
N2 N -0.2740(4) 1.11864(18) 0.23403(17) 0.0096(6) Uani 1 1 d . . . . .
N5 N 0.9354(4) 0.8483(2) 0.33696(18) 0.0124(6) Uani 1 1 d . . . . .
N9 N 0.1761(4) 0.66009(19) 0.86533(17) 0.0106(6) Uani 1 1 d . . . . .
O11 O 0.7719(5) 0.9719(2) 0.11272(17) 0.0329(8) Uani 1 1 d . . . . .
N17 N 1.4937(4) 0.7089(2) 0.3332(2) 0.0179(7) Uani 1 1 d . . . . .
N8 N 0.6761(4) 0.9608(2) 0.16799(18) 0.0171(7) Uani 1 1 d . . . . .
N20 N 1.7156(4) 0.7577(2) 0.14514(19) 0.0170(7) Uani 1 1 d . . . . .
O33 O 1.6034(4) 0.7826(3) 0.09949(19) 0.0429(10) Uani 1 1 d . . . . .
O20 O -0.2653(5) 0.8985(3) 0.96020(19) 0.0501(12) Uani 1 1 d . . . . .
H20A H -0.310357 0.861389 0.998554 0.075 Uiso 1 1 d R U . . .
H20B H -0.344567 0.933529 0.937874 0.075 Uiso 1 1 d R U . . .
C9 C 0.0314(5) 0.6857(2) 0.8303(2) 0.0093(7) Uani 1 1 d . . . . .
C10 C 0.0384(4) 0.7219(2) 0.7456(2) 0.0097(7) Uani 1 1 d . . . . .
C11 C 0.3181(4) 0.6638(2) 0.8255(2) 0.0094(7) Uani 1 1 d . . . . .
C1 C -0.1039(4) 1.0627(2) 0.3478(2) 0.0087(7) Uani 1 1 d . . . . .
C5 C 0.8272(5) 0.8468(2) 0.3947(2) 0.0103(7) Uani 1 1 d . . . . .
C3 C 0.0165(4) 1.0909(2) 0.2227(2) 0.0097(7) Uani 1 1 d . . . . .
C13 C 1.1159(4) 0.4668(2) 0.7992(2) 0.0088(7) Uani 1 1 d . . . . .
C14 C 1.1448(4) 0.5147(2) 0.7187(2) 0.0091(7) Uani 1 1 d . . . . .
C2 C -0.2594(5) 1.0887(2) 0.3084(2) 0.0097(7) Uani 1 1 d . . . . .
C15 C 1.3983(5) 0.4429(2) 0.8119(2) 0.0113(7) Uani 1 1 d . . . . .
C7 C 0.8989(5) 0.8807(2) 0.2608(2) 0.0137(8) Uani 1 1 d . . . . .
C8 C 0.7330(5) 0.9175(2) 0.2444(2) 0.0108(7) Uani 1 1 d . . . . .
C12 C 0.3044(4) 0.6902(2) 0.7413(2) 0.0086(7) Uani 1 1 d . . . . .
C17 C 1.6114(5) 0.6625(3) 0.3805(2) 0.0154(8) Uani 1 1 d . . . . .
C6 C 0.6615(5) 0.8769(2) 0.3700(2) 0.0112(7) Uani 1 1 d . . . . .
C4 C -0.1425(5) 1.1227(2) 0.1913(2) 0.0101(7) Uani 1 1 d . . . . .
C16 C 1.4095(4) 0.4762(2) 0.7274(2) 0.0101(7) Uani 1 1 d . . . . .
C20 C 1.6764(5) 0.7297(2) 0.2265(2) 0.0125(8) Uani 1 1 d . . . . .
C18 C 1.7717(5) 0.6604(2) 0.3454(2) 0.0120(7) Uani 1 1 d . . . . .
C19 C 1.5157(5) 0.7458(2) 0.2568(2) 0.0166(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K8 K7 4.2412(11) 2_766 ?
K8 O18 3.047(3) . ?
K8 O24 2.856(3) . ?
K8 O16 2.870(3) 1_655 ?
K8 O28 2.917(3) 1_455 ?
K8 O7 2.821(3) . ?
K8 O25 2.898(3) . ?
K8 O30 2.855(3) 1_455 ?
K8 O19 2.851(3) . ?
K8 O8 2.813(3) . ?
K8 O29 2.713(3) 1_455 ?
K8 C17 3.490(4) 1_455 ?
K2 K3 3.9814(11) 2_576 ?
K2 K3 3.9870(12) . ?
K2 O16 2.816(3) 2_576 ?
K2 O1 2.767(3) . ?
K2 O1 2.801(3) 2_576 ?
K2 O7 2.943(3) 2_676 ?
K2 O2 2.903(3) 2_576 ?
K2 O2 2.969(3) 1_655 ?
K2 O9 3.022(3) . ?
K2 O3 2.975(3) 1_655 ?
K2 O8 3.089(4) 2_676 ?
K2 N1 3.179(3) . ?
K6 K9 4.5841(12) 1_455 ?
K6 K4 4.1876(12) 1_655 ?
K6 K5 4.3957(12) 1_655 ?
K6 K5 4.1184(12) 2_667 ?
K6 O23 2.632(3) . ?
K6 O18 2.727(3) . ?
K6 O24 2.895(3) . ?
K6 O14 2.785(3) 1_655 ?
K6 O17 2.760(3) . ?
K6 O26 2.732(3) 1_455 ?
K6 O27 3.332(3) 1_455 ?
K6 O22 2.719(3) . ?
K9 K1 4.2879(12) 2_766 ?
K9 K5 4.1863(12) 2_767 ?
K9 O23 2.990(3) 1_655 ?
K9 O31 2.749(3) 2_966 ?
K9 O34 2.756(3) 2_966 ?
K9 O27 2.721(3) . ?
K9 O10 2.953(3) 2_866 ?
K9 O35 2.725(3) . ?
K9 H35A 3.0489 . ?
K9 O32 2.772(3) 2_866 ?
K9 N18 2.949(3) 2_966 ?
K3 K7 4.2848(11) 1_455 ?
K3 O16 2.759(3) . ?
K3 O1 2.855(3) 2_576 ?
K3 O7 2.820(3) 1_455 ?
K3 O13 2.670(3) . ?
K3 H13A 2.8240 . ?
K3 O9 3.112(3) . ?
K3 O19 2.743(3) . ?
K3 O8 3.190(3) . ?
K3 N10 3.032(3) . ?
K7 K7 4.0511(16) 2_866 ?
K7 O28 3.154(3) . ?
K7 O28 2.881(3) 2_866 ?
K7 O13 2.817(3) 1_655 ?
K7 H13B 2.771(3) 1_655 ?
K7 O31 3.181(3) 1_455 ?
K7 O25 2.801(3) . ?
K7 O30 2.931(3) 2_866 ?
K7 O30 3.178(3) 1_455 ?
K7 O29 2.785(3) . ?
K7 O29 3.041(3) 2_866 ?
K7 N14 3.293(3) . ?
K1 K4 4.3732(12) 2_576 ?
K1 O4 2.709(3) . ?
K1 O9 2.703(3) . ?
K1 O10 2.740(3) 1_455 ?
K1 O32 2.747(3) 1_455 ?
K1 O12 2.797(3) . ?
K1 N1 3.120(3) . ?
K1 N6 2.956(3) . ?
K1 N5 3.315(3) 1_455 ?
K4 K5 4.4424(12) . ?
K4 O15 2.678(3) . ?
K4 O14 3.013(3) . ?
K4 O4 2.761(3) 2_576 ?
K4 O17 2.865(3) 1_455 ?
K4 O6 2.767(3) 2_476 ?
K4 O3 2.999(3) 2_476 ?
K4 O21 3.061(3) . ?
K4 N2 3.243(3) 2_476 ?
K4 O20 3.112(4) . ?
K4 H20B 3.0684 . ?
K5 O23 2.728(3) 2_667 ?
K5 O14 2.716(3) . ?
K5 O34 3.049(3) 1_356 ?
K5 O35 2.845(3) 2_767 ?
K5 H35B 3.037(3) 2_767 ?
K5 O22 2.937(3) 2_667 ?
K5 O22 3.068(3) 1_455 ?
K5 O21 2.986(3) . ?
K5 H21B 3.0198 . ?
K5 O5 3.221(3) 2_576 ?
K5 N13 2.935(3) 2_667 ?
K5 N9 3.289(3) . ?
O23 C13 1.248(5) . ?
O18 N12 1.228(4) . ?
O24 N15 1.229(4) . ?
O15 N11 1.228(4) . ?
O14 C9 1.245(5) . ?
O16 N11 1.248(4) . ?
O4 C3 1.258(5) . ?
O1 C1 1.251(4) . ?
O28 N16 1.243(4) . ?
O7 C5 1.253(4) . ?
O2 N3 1.241(4) . ?
O17 C11 1.248(4) . ?
O6 N4 1.240(4) . ?
O13 H13A 0.8700 . ?
O13 H13B 0.8698 . ?
O9 N7 1.245(4) . ?
O3 N3 1.225(4) . ?
O31 N19 1.239(4) . ?
O25 N15 1.244(4) . ?
O26 C15 1.256(5) . ?
O34 N20 1.237(4) . ?
O30 N19 1.242(4) . ?
O19 N12 1.244(4) . ?
O27 N16 1.225(4) . ?
O10 C7 1.250(5) . ?
O35 H35A 0.8700 . ?
O35 H35B 0.8699 . ?
O22 H22 0.8702 . ?
O8 N7 1.232(4) . ?
O21 H21A 0.8699 . ?
O21 H21B 0.8702 . ?
O5 N4 1.232(4) . ?
O29 C17 1.263(5) . ?
O32 C19 1.247(5) . ?
N12 C12 1.434(5) . ?
O12 N8 1.235(5) . ?
N3 C2 1.452(5) . ?
N14 C14 1.316(5) . ?
N14 C16 1.311(5) . ?
N11 C10 1.440(5) . ?
N1 C1 1.365(5) . ?
N1 C3 1.358(5) . ?
N10 C10 1.309(5) . ?
N10 C12 1.305(5) . ?
N7 C6 1.444(5) . ?
N16 C16 1.444(5) . ?
N15 C14 1.437(5) . ?
N6 C8 1.307(5) . ?
N6 C6 1.311(5) . ?
N4 C4 1.451(4) . ?
N19 C18 1.436(5) . ?
N18 C20 1.317(5) . ?
N18 C18 1.318(5) . ?
N13 C13 1.350(5) . ?
N13 C15 1.343(5) . ?
N2 C2 1.300(5) . ?
N2 C4 1.316(5) . ?
N5 C5 1.357(5) . ?
N5 C7 1.363(5) . ?
N9 C9 1.360(5) . ?
N9 C11 1.362(5) . ?
O11 N8 1.240(5) . ?
N17 C17 1.357(5) . ?
N17 C19 1.351(6) . ?
N8 C8 1.437(5) . ?
N20 O33 1.233(5) . ?
N20 C20 1.445(5) . ?
O20 H20A 0.8701 . ?
O20 H20B 0.8699 . ?
C9 C10 1.476(5) . ?
C11 C12 1.465(5) . ?
C1 C2 1.472(5) . ?
C5 C6 1.470(5) . ?
C3 C4 1.457(5) . ?
C13 C14 1.462(5) . ?
C15 C16 1.471(5) . ?
C7 C8 1.471(6) . ?
C17 C18 1.463(5) . ?
C20 C19 1.467(5) . ?

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
O18 K8 K7 104.26(5) . 2_766 ?
O18 K8 C17 133.62(8) . 1_455 ?
O24 K8 K7 87.07(5) . 2_766 ?
O24 K8 O18 58.54(7) . . ?
O24 K8 O16 65.63(7) . 1_655 ?
O24 K8 O28 75.03(8) . 1_455 ?
O24 K8 O25 44.00(7) . . ?
O24 K8 C17 142.96(9) . 1_455 ?
O16 K8 K7 145.41(6) 1_655 2_766 ?
O16 K8 O18 80.07(7) 1_655 . ?
O16 K8 O28 136.23(8) 1_655 1_455 ?
O16 K8 O25 70.16(8) 1_655 . ?
O16 K8 C17 141.01(9) 1_655 1_455 ?
O28 K8 K7 42.65(5) 1_455 2_766 ?
O28 K8 O18 62.97(7) 1_455 . ?
O28 K8 C17 82.65(9) 1_455 1_455 ?
O7 K8 K7 122.94(6) . 2_766 ?
O7 K8 O18 132.78(8) . . ?
O7 K8 O24 118.44(8) . . ?
O7 K8 O16 61.07(7) . 1_655 ?
O7 K8 O28 162.42(8) . 1_455 ?
O7 K8 O25 89.18(8) . . ?
O7 K8 O30 81.39(8) . 1_455 ?
O7 K8 O19 109.64(9) . . ?
O7 K8 C17 79.95(8) . 1_455 ?
O25 K8 K7 75.45(6) . 2_766 ?
O25 K8 O18 102.54(7) . . ?
O25 K8 O28 94.70(8) . 1_455 ?
O25 K8 C17 110.85(9) . 1_455 ?
O30 K8 K7 43.56(6) 1_455 2_766 ?
O30 K8 O18 143.29(8) 1_455 . ?
O30 K8 O24 96.38(8) 1_455 . ?
O30 K8 O16 115.83(8) 1_455 1_655 ?
O30 K8 O28 86.03(8) 1_455 1_455 ?
O30 K8 O25 58.55(8) 1_455 . ?
O30 K8 C17 52.32(9) 1_455 1_455 ?
O19 K8 K7 114.29(7) . 2_766 ?
O19 K8 O18 42.65(7) . . ?
O19 K8 O24 100.87(8) . . ?
O19 K8 O16 92.38(9) . 1_655 ?
O19 K8 O28 76.47(8) . 1_455 ?
O19 K8 O25 144.48(8) . . ?
O19 K8 O30 151.19(9) . 1_455 ?
O19 K8 C17 102.16(9) . 1_455 ?
O8 K8 K7 127.51(7) . 2_766 ?
O8 K8 O18 96.05(8) . . ?
O8 K8 O24 143.07(9) . . ?
O8 K8 O16 85.10(9) . 1_655 ?
O8 K8 O28 119.61(9) . 1_455 ?
O8 K8 O7 57.36(8) . . ?
O8 K8 O25 145.58(10) . . ?
O8 K8 O30 117.22(8) . 1_455 ?
O8 K8 O19 56.43(8) . . ?
O8 K8 C17 73.88(10) . 1_455 ?
O29 K8 K7 45.59(7) 1_455 2_766 ?
O29 K8 O18 117.09(8) 1_455 . ?
O29 K8 O24 131.92(9) 1_455 . ?
O29 K8 O16 159.46(9) 1_455 1_655 ?
O29 K8 O28 64.31(8) 1_455 1_455 ?
O29 K8 O7 98.43(9) 1_455 . ?
O29 K8 O25 113.57(9) 1_455 . ?
O29 K8 O30 57.78(9) 1_455 1_455 ?
O29 K8 O19 93.74(9) 1_455 . ?
O29 K8 O8 82.03(10) 1_455 . ?
O29 K8 C17 18.64(9) 1_455 1_455 ?
C17 K8 K7 57.02(7) 1_455 2_766 ?
K3 K2 K3 110.28(2) 2_576 . ?
O16 K2 K3 146.97(6) 2_576 . ?
O16 K2 K3 43.85(6) 2_576 2_576 ?
O16 K2 O7 60.24(7) 2_576 2_676 ?
O16 K2 O2 111.84(8) 2_576 1_655 ?
O16 K2 O2 148.23(8) 2_576 2_576 ?
O16 K2 O9 136.65(8) 2_576 . ?
O16 K2 O3 82.07(8) 2_576 1_655 ?
O16 K2 O8 81.06(8) 2_576 2_676 ?
O16 K2 N1 66.04(7) 2_576 . ?
O1 K2 K3 76.37(6) . . ?
O1 K2 K3 45.72(6) 2_576 . ?
O1 K2 K3 45.81(6) . 2_576 ?
O1 K2 K3 76.14(6) 2_576 2_576 ?
O1 K2 O16 70.61(8) . 2_576 ?
O1 K2 O16 119.76(8) 2_576 2_576 ?
O1 K2 O1 70.22(9) . 2_576 ?
O1 K2 O7 75.07(8) 2_576 2_676 ?
O1 K2 O7 88.79(8) . 2_676 ?
O1 K2 O2 124.60(8) . 2_576 ?
O1 K2 O2 157.09(8) . 1_655 ?
O1 K2 O2 56.26(8) 2_576 2_576 ?
O1 K2 O2 121.91(8) 2_576 1_655 ?
O1 K2 O9 102.09(8) . . ?
O1 K2 O9 95.20(8) 2_576 . ?
O1 K2 O3 157.97(8) 2_576 1_655 ?
O1 K2 O3 119.12(8) . 1_655 ?
O1 K2 O8 140.88(8) . 2_676 ?
O1 K2 O8 103.53(8) 2_576 2_676 ?
O1 K2 N1 44.25(8) . . ?
O1 K2 N1 109.56(8) 2_576 . ?
O7 K2 K3 45.03(5) 2_676 2_576 ?
O7 K2 K3 120.67(6) 2_676 . ?
O7 K2 O2 112.53(8) 2_676 1_655 ?
O7 K2 O9 162.19(8) 2_676 . ?
O7 K2 O3 122.75(8) 2_676 1_655 ?
O7 K2 O8 53.21(8) 2_676 2_676 ?
O7 K2 N1 117.96(8) 2_676 . ?
O2 K2 K3 98.27(6) 1_655 . ?
O2 K2 K3 57.15(6) 2_576 . ?
O2 K2 K3 150.22(6) 1_655 2_576 ?
O2 K2 K3 123.16(6) 2_576 2_576 ?
O2 K2 O7 90.45(8) 2_576 2_676 ?
O2 K2 O2 65.96(8) 2_576 1_655 ?
O2 K2 O9 71.78(8) 2_576 . ?
O2 K2 O9 59.70(8) 1_655 . ?
O2 K2 O3 107.27(8) 2_576 1_655 ?
O2 K2 O3 42.47(7) 1_655 1_655 ?
O2 K2 O8 59.34(8) 1_655 2_676 ?
O2 K2 O8 70.78(8) 2_576 2_676 ?
O2 K2 N1 145.33(8) 2_576 . ?
O2 K2 N1 114.45(8) 1_655 . ?
O9 K2 K3 50.45(5) . . ?
O9 K2 K3 147.89(6) . 2_576 ?
O9 K2 O8 117.01(8) . 2_676 ?
O9 K2 N1 79.16(8) . . ?
O3 K2 K3 114.39(6) 1_655 . ?
O3 K2 K3 125.23(6) 1_655 2_576 ?
O3 K2 O9 63.99(8) 1_655 . ?
O3 K2 O8 81.55(8) 1_655 2_676 ?
O3 K2 N1 75.10(8) 1_655 . ?
O8 K2 K3 127.88(6) 2_676 . ?
O8 K2 K3 95.10(6) 2_676 2_576 ?
O8 K2 N1 141.64(8) 2_676 . ?
N1 K2 K3 75.03(6) . 2_576 ?
N1 K2 K3 89.78(6) . . ?
K4 K6 K9 168.53(3) 1_655 1_455 ?
K4 K6 K5 62.28(2) 1_655 1_655 ?
K5 K6 K9 57.208(19) 2_667 1_455 ?
K5 K6 K9 124.69(2) 1_655 1_455 ?
K5 K6 K4 130.17(3) 2_667 1_655 ?
K5 K6 K5 67.96(2) 2_667 1_655 ?
O23 K6 K9 38.07(6) . 1_455 ?
O23 K6 K4 139.17(6) . 1_655 ?
O23 K6 K5 40.66(6) . 2_667 ?
O23 K6 K5 93.92(6) . 1_655 ?
O23 K6 O18 117.47(8) . . ?
O23 K6 O24 59.16(8) . . ?
O23 K6 O14 94.82(8) . 1_655 ?
O23 K6 O17 176.68(8) . . ?
O23 K6 O26 92.54(9) . 1_455 ?
O23 K6 O27 65.04(8) . 1_455 ?
O23 K6 O22 85.76(9) . . ?
O18 K6 K9 101.77(6) . 1_455 ?
O18 K6 K4 69.17(6) . 1_655 ?
O18 K6 K5 130.30(6) . 1_655 ?
O18 K6 K5 157.07(6) . 2_667 ?
O18 K6 O24 61.80(7) . . ?
O18 K6 O14 99.67(8) . 1_655 ?
O18 K6 O17 59.88(8) . . ?
O18 K6 O26 85.89(8) . 1_455 ?
O18 K6 O27 65.99(7) . 1_455 ?
O24 K6 K9 68.78(5) . 1_455 ?
O24 K6 K4 100.19(5) . 1_655 ?
O24 K6 K5 116.43(6) . 1_655 ?
O24 K6 K5 99.05(5) . 2_667 ?
O24 K6 O27 55.31(7) . 1_455 ?
O14 K6 K9 132.80(6) 1_655 1_455 ?
O14 K6 K4 45.96(6) 1_655 1_655 ?
O14 K6 K5 36.42(5) 1_655 1_655 ?
O14 K6 K5 90.69(6) 1_655 2_667 ?
O14 K6 O24 85.71(8) 1_655 . ?
O14 K6 O27 140.95(8) 1_655 1_455 ?
O17 K6 K9 139.22(6) . 1_455 ?
O17 K6 K4 42.85(6) . 1_655 ?
O17 K6 K5 89.39(6) . 1_655 ?
O17 K6 K5 141.60(6) . 2_667 ?
O17 K6 O24 119.04(8) . . ?
O17 K6 O14 87.74(8) . 1_655 ?
O17 K6 O27 111.65(8) . 1_455 ?
O26 K6 K9 55.69(6) 1_455 1_455 ?
O26 K6 K4 128.17(7) 1_455 1_655 ?
O26 K6 K5 132.87(6) 1_455 1_655 ?
O26 K6 K5 88.26(6) 1_455 2_667 ?
O26 K6 O24 106.83(8) 1_455 . ?
O26 K6 O14 167.43(9) 1_455 1_655 ?
O26 K6 O17 85.33(8) 1_455 . ?
O26 K6 O27 51.62(8) 1_455 1_455 ?
O27 K6 K9 36.01(5) 1_455 1_455 ?
O27 K6 K4 135.06(5) 1_455 1_655 ?
O27 K6 K5 158.91(5) 1_455 1_655 ?
O27 K6 K5 93.16(5) 1_455 2_667 ?
O22 K6 K9 95.20(7) . 1_455 ?
O22 K6 K4 95.54(7) . 1_655 ?
O22 K6 K5 43.62(7) . 1_655 ?
O22 K6 K5 45.40(7) . 2_667 ?
O22 K6 O18 156.60(9) . . ?
O22 K6 O24 140.72(9) . . ?
O22 K6 O14 79.83(9) . 1_655 ?
O22 K6 O17 96.79(9) . . ?
O22 K6 O26 90.58(9) . 1_455 ?
O22 K6 O27 127.84(8) . 1_455 ?
K6 K9 H35A 44.1 1_655 . ?
K1 K9 K6 148.74(3) 2_766 1_655 ?
K1 K9 H35A 116.7 2_766 . ?
K5 K9 K6 55.792(18) 2_767 1_655 ?
K5 K9 K1 137.89(3) 2_767 2_766 ?
K5 K9 H35A 49.3 2_767 . ?
O23 K9 K6 32.87(5) 1_655 1_655 ?
O23 K9 K1 177.96(6) 1_655 2_766 ?
O23 K9 K5 40.55(5) 1_655 2_767 ?
O23 K9 H35A 63.5 1_655 . ?
O31 K9 K6 88.13(6) 2_966 1_655 ?
O31 K9 K1 101.10(6) 2_966 2_766 ?
O31 K9 K5 116.35(7) 2_966 2_767 ?
O31 K9 O23 79.74(8) 2_966 1_655 ?
O31 K9 O34 107.15(9) 2_966 2_966 ?
O31 K9 O10 101.03(8) 2_966 2_866 ?
O31 K9 H35A 131.7 2_966 . ?
O31 K9 O32 111.17(9) 2_966 2_866 ?
O31 K9 N18 54.02(8) 2_966 2_966 ?
O34 K9 K6 99.66(6) 2_966 1_655 ?
O34 K9 K1 105.82(6) 2_966 2_766 ?
O34 K9 K5 46.71(6) 2_966 2_767 ?
O34 K9 O23 72.14(8) 2_966 1_655 ?
O34 K9 O10 68.31(8) 2_966 2_866 ?
O34 K9 H35A 91.0 2_966 . ?
O34 K9 O32 131.53(9) 2_966 2_866 ?
O34 K9 N18 54.64(8) 2_966 2_966 ?
O27 K9 K6 46.05(6) . 1_655 ?
O27 K9 K1 112.60(7) . 2_766 ?
O27 K9 K5 101.78(7) . 2_767 ?
O27 K9 O23 69.44(8) . 1_655 ?
O27 K9 O31 62.57(9) . 2_966 ?
O27 K9 O34 141.41(9) . 2_966 ?
O27 K9 O10 147.34(9) . 2_866 ?
O27 K9 O35 91.32(9) . . ?
O27 K9 H35A 75.2 . . ?
O27 K9 O32 83.84(9) . 2_866 ?
O27 K9 N18 111.69(9) . 2_966 ?
O10 K9 K6 166.52(6) 2_866 1_655 ?
O10 K9 K1 39.30(6) 2_866 2_766 ?
O10 K9 K5 110.88(6) 2_866 2_767 ?
O10 K9 O23 138.79(8) 2_866 1_655 ?
O10 K9 H35A 127.3 2_866 . ?
O35 K9 K6 56.79(6) . 1_655 ?
O35 K9 K1 111.29(7) . 2_766 ?
O35 K9 K5 42.38(6) . 2_767 ?
O35 K9 O23 68.38(8) . 1_655 ?
O35 K9 O31 144.67(9) . 2_966 ?
O35 K9 O34 77.78(9) . 2_966 ?
O35 K9 O10 112.84(8) . 2_866 ?
O35 K9 H35A 16.1 . . ?
O35 K9 O32 87.29(10) . 2_866 ?
O35 K9 N18 127.72(9) . 2_966 ?
O32 K9 K6 110.00(6) 2_866 1_655 ?
O32 K9 K1 38.81(6) 2_866 2_766 ?
O32 K9 K5 128.92(7) 2_866 2_767 ?
O32 K9 O23 142.62(8) 2_866 1_655 ?
O32 K9 O10 76.10(8) 2_866 2_866 ?
O32 K9 H35A 85.1 2_866 . ?
O32 K9 N18 139.24(9) 2_866 2_966 ?
N18 K9 K6 107.25(6) 2_966 1_655 ?
N18 K9 K1 102.21(6) 2_966 2_766 ?
N18 K9 K5 86.12(6) 2_966 2_767 ?
N18 K9 O23 76.74(8) 2_966 1_655 ?
N18 K9 O10 71.36(8) 2_966 2_866 ?
N18 K9 H35A 134.5 2_966 . ?
K8 K3 H13A 71.7 1_455 . ?
K2 K3 K8 127.99(3) . 1_455 ?
K2 K3 K8 62.39(2) 2_576 1_455 ?
K2 K3 K2 69.72(2) 2_576 . ?
K2 K3 K7 133.61(3) 2_576 1_455 ?
K2 K3 K7 144.22(3) . 1_455 ?
K2 K3 H13A 101.4 . . ?
K2 K3 H13A 102.5 2_576 . ?
K7 K3 K8 72.02(2) 1_455 1_455 ?
K7 K3 H13A 52.7 1_455 . ?
O16 K3 K8 40.31(5) . 1_455 ?
O16 K3 K2 45.00(5) . 2_576 ?
O16 K3 K2 110.84(6) . . ?
O16 K3 K7 102.35(6) . 1_455 ?
O16 K3 O1 70.15(8) . 2_576 ?
O16 K3 O7 62.43(8) . 1_455 ?
O16 K3 H13A 111.1 . . ?
O16 K3 O9 157.23(8) . . ?
O16 K3 O8 155.21(8) . . ?
O16 K3 N10 52.74(8) . . ?
O1 K3 K8 103.29(6) 2_576 1_455 ?
O1 K3 K2 44.63(5) 2_576 . ?
O1 K3 K2 44.02(6) 2_576 2_576 ?
O1 K3 K7 171.02(6) 2_576 1_455 ?
O1 K3 H13A 134.0 2_576 . ?
O1 K3 O9 92.20(8) 2_576 . ?
O1 K3 O8 101.99(8) 2_576 . ?
O1 K3 N10 82.11(7) 2_576 . ?
O7 K3 K8 39.54(5) 1_455 1_455 ?
O7 K3 K2 47.59(6) 1_455 2_576 ?
O7 K3 K2 92.46(6) 1_455 . ?
O7 K3 K7 91.22(6) 1_455 1_455 ?
O7 K3 O1 89.54(8) 1_455 2_576 ?
O7 K3 H13A 56.8 1_455 . ?
O7 K3 O9 104.57(8) 1_455 . ?
O7 K3 O8 142.26(8) 1_455 . ?
O7 K3 N10 113.55(8) 1_455 . ?
O13 K3 K8 81.25(7) . 1_455 ?
O13 K3 K2 120.40(7) . 2_576 ?
O13 K3 K2 107.94(6) . . ?
O13 K3 K7 39.91(6) . 1_455 ?
O13 K3 O16 121.49(9) . . ?
O13 K3 O1 148.25(8) . 2_576 ?
O13 K3 O7 73.96(8) . 1_455 ?
O13 K3 H13A 17.9 . . ?
O13 K3 O9 67.01(8) . . ?
O13 K3 O19 99.21(9) . . ?
O13 K3 O8 77.90(9) . . ?
O13 K3 N10 129.20(8) . . ?
O9 K3 K8 139.22(6) . 1_455 ?
O9 K3 K2 112.25(5) . 2_576 ?
O9 K3 K2 48.49(5) . . ?
O9 K3 K7 96.27(5) . 1_455 ?
O9 K3 H13A 70.5 . . ?
O9 K3 O8 40.06(7) . . ?
O19 K3 K8 117.57(7) . 1_455 ?
O19 K3 K2 138.57(7) . 2_576 ?
O19 K3 K2 111.31(7) . . ?
O19 K3 K7 70.72(7) . 1_455 ?
O19 K3 O16 105.29(8) . . ?
O19 K3 O1 105.91(9) . 2_576 ?
O19 K3 O7 156.16(9) . 1_455 ?
O19 K3 H13A 117.0 . . ?
O19 K3 O9 93.09(8) . . ?
O19 K3 O8 53.03(8) . . ?
O19 K3 N10 52.90(8) . . ?
O8 K3 K8 154.69(6) . 1_455 ?
O8 K3 K2 72.80(6) . . ?
O8 K3 K2 141.86(6) . 2_576 ?
O8 K3 K7 82.77(6) . 1_455 ?
O8 K3 H13A 91.4 . . ?
N10 K3 K8 78.80(6) . 1_455 ?
N10 K3 K2 121.18(6) . . ?
N10 K3 K2 89.88(6) . 2_576 ?
N10 K3 K7 89.39(6) . 1_455 ?
N10 K3 H13A 137.3 . . ?
N10 K3 O9 141.32(8) . . ?
N10 K3 O8 103.65(8) . . ?
K8 K7 H13B 124.29(6) 2_766 1_655 ?
K7 K7 K8 67.17(2) 2_866 2_766 ?
K7 K7 H13B 108.84(7) 2_866 1_655 ?
O28 K7 K8 99.57(5) . 2_766 ?
O28 K7 K8 43.31(6) 2_866 2_766 ?
O28 K7 K7 50.76(6) 2_866 2_866 ?
O28 K7 K7 45.03(5) . 2_866 ?
O28 K7 O28 95.78(7) 2_866 . ?
O28 K7 H13B 89.18(8) 2_866 1_655 ?
O28 K7 H13B 115.34(8) . 1_655 ?
O28 K7 O31 75.82(8) 2_866 1_455 ?
O28 K7 O31 170.56(7) . 1_455 ?
O28 K7 O30 110.32(8) 2_866 1_455 ?
O28 K7 O30 85.30(8) 2_866 2_866 ?
O28 K7 O30 149.74(7) . 1_455 ?
O28 K7 O29 60.84(8) 2_866 2_866 ?
O28 K7 N14 133.72(8) 2_866 . ?
O28 K7 N14 47.27(7) . . ?
O13 K7 K8 136.01(6) 1_655 2_766 ?
O13 K7 K7 123.82(7) 1_655 2_866 ?
O13 K7 O28 106.29(8) 1_655 2_866 ?
O13 K7 O28 117.31(8) 1_655 . ?
O13 K7 H13B 17.885(18) 1_655 1_655 ?
O13 K7 O31 62.24(8) 1_655 1_455 ?
O13 K7 O30 70.61(8) 1_655 1_455 ?
O13 K7 O30 136.33(9) 1_655 2_866 ?
O13 K7 O29 165.38(8) 1_655 2_866 ?
O13 K7 N14 115.03(8) 1_655 . ?
O31 K7 K8 77.40(5) 1_455 2_766 ?
O31 K7 K7 126.42(6) 1_455 2_866 ?
O31 K7 H13B 60.99(8) 1_455 1_655 ?
O31 K7 N14 142.14(8) 1_455 . ?
O25 K7 K8 118.42(7) . 2_766 ?
O25 K7 K7 137.49(7) . 2_866 ?
O25 K7 O28 94.99(8) . . ?
O25 K7 O28 160.32(9) . 2_866 ?
O25 K7 O13 83.11(8) . 1_655 ?
O25 K7 H13B 100.99(8) . 1_655 ?
O25 K7 O31 94.30(8) . 1_455 ?
O25 K7 O30 55.72(7) . 1_455 ?
O25 K7 O30 76.29(9) . 2_866 ?
O25 K7 O29 111.31(8) . 2_866 ?
O25 K7 N14 49.63(8) . . ?
O30 K7 K8 42.17(6) 2_866 2_766 ?
O30 K7 K8 89.86(6) 1_455 2_766 ?
O30 K7 K7 156.83(6) 1_455 2_866 ?
O30 K7 K7 96.45(6) 2_866 2_866 ?
O30 K7 O28 102.65(8) 2_866 . ?
O30 K7 H13B 141.97(9) 2_866 1_655 ?
O30 K7 H13B 81.08(8) 1_455 1_655 ?
O30 K7 O31 81.22(8) 2_866 1_455 ?
O30 K7 O31 39.69(7) 1_455 1_455 ?
O30 K7 O30 65.92(9) 2_866 1_455 ?
O30 K7 O29 53.57(8) 2_866 2_866 ?
O30 K7 N14 102.48(7) 1_455 . ?
O30 K7 N14 79.17(7) 2_866 . ?
O29 K7 K8 106.07(7) . 2_766 ?
O29 K7 K8 39.60(5) 2_866 2_766 ?
O29 K7 K7 43.40(6) 2_866 2_866 ?
O29 K7 K7 48.60(7) . 2_866 ?
O29 K7 O28 67.16(8) . 2_866 ?
O29 K7 O28 60.78(7) 2_866 . ?
O29 K7 O28 60.33(8) . . ?
O29 K7 O13 75.71(9) . 1_655 ?
O29 K7 H13B 63.12(9) . 1_655 ?
O29 K7 H13B 147.61(8) 2_866 1_655 ?
O29 K7 O31 111.61(8) . 1_455 ?
O29 K7 O31 116.97(8) 2_866 1_455 ?
O29 K7 O25 132.49(9) . . ?
O29 K7 O30 143.93(9) . 1_455 ?
O29 K7 O30 118.98(8) 2_866 1_455 ?
O29 K7 O30 144.24(9) . 2_866 ?
O29 K7 O29 92.00(9) . 2_866 ?
O29 K7 N14 103.15(8) . . ?
O29 K7 N14 75.09(7) 2_866 . ?
N14 K7 K8 107.39(5) . 2_766 ?
N14 K7 K7 87.89(6) . 2_866 ?
N14 K7 H13B 128.28(8) . 1_655 ?
K2 K1 K3 50.414(17) . . ?
K9 K1 K2 139.66(3) 2_766 . ?
K9 K1 K3 91.43(2) 2_766 . ?
K9 K1 K4 142.81(3) 2_766 2_576 ?
K4 K1 K2 74.66(2) 2_576 . ?
K4 K1 K3 124.88(2) 2_576 . ?
O4 K1 K2 78.87(6) . . ?
O4 K1 K9 120.27(6) . 2_766 ?
O4 K1 K3 120.60(6) . . ?
O4 K1 K4 37.34(6) . 2_576 ?
O4 K1 O10 81.84(9) . 1_455 ?
O4 K1 O32 135.35(9) . 1_455 ?
O4 K1 O12 82.47(9) . . ?
O4 K1 N1 44.90(8) . . ?
O4 K1 N6 119.89(9) . . ?
O4 K1 N5 95.88(8) . 1_455 ?
O9 K1 K2 41.26(6) . . ?
O9 K1 K9 116.30(6) . 2_766 ?
O9 K1 K3 36.17(6) . . ?
O9 K1 K4 99.74(6) . 2_576 ?
O9 K1 O4 118.39(9) . . ?
O9 K1 O10 132.06(9) . 1_455 ?
O9 K1 O32 103.89(9) . 1_455 ?
O9 K1 O12 104.59(9) . . ?
O9 K1 N1 85.19(8) . . ?
O9 K1 N6 54.55(8) . . ?
O9 K1 N5 90.17(8) . 1_455 ?
O10 K1 K2 118.68(6) 1_455 . ?
O10 K1 K9 43.05(6) 1_455 2_766 ?
O10 K1 K3 95.90(6) 1_455 . ?
O10 K1 K4 116.66(7) 1_455 2_576 ?
O10 K1 O32 80.13(9) 1_455 1_455 ?
O10 K1 O12 121.71(9) 1_455 . ?
O10 K1 N1 81.70(8) 1_455 . ?
O10 K1 N6 153.03(9) 1_455 . ?
O10 K1 N5 42.65(8) 1_455 1_455 ?
O32 K1 K2 145.03(7) 1_455 . ?
O32 K1 K9 39.24(6) 1_455 2_766 ?
O32 K1 K3 101.68(7) 1_455 . ?
O32 K1 K4 125.66(8) 1_455 2_576 ?
O32 K1 O12 73.21(10) 1_455 . ?
O32 K1 N1 161.31(9) 1_455 . ?
O32 K1 N6 73.10(9) 1_455 . ?
O32 K1 N5 97.78(9) 1_455 1_455 ?
O12 K1 K2 112.53(7) . . ?
O12 K1 K9 105.40(7) . 2_766 ?
O12 K1 K3 139.41(6) . . ?
O12 K1 K4 53.62(7) . 2_576 ?
O12 K1 N1 120.84(9) . . ?
O12 K1 N6 53.13(8) . . ?
O12 K1 N5 164.09(9) . 1_455 ?
N1 K1 K2 45.29(6) . . ?
N1 K1 K9 122.09(6) . 2_766 ?
N1 K1 K3 75.88(6) . . ?
N1 K1 K4 67.24(6) . 2_576 ?
N1 K1 N5 65.47(8) . 1_455 ?
N6 K1 K2 83.33(6) . . ?
N6 K1 K9 110.17(6) . 2_766 ?
N6 K1 K3 86.52(6) . . ?
N6 K1 K4 82.61(6) . 2_576 ?
N6 K1 N1 124.66(8) . . ?
N6 K1 N5 137.80(8) . 1_455 ?
N5 K1 K2 82.46(6) 1_455 . ?
N5 K1 K9 61.74(5) 1_455 2_766 ?
N5 K1 K3 54.33(6) 1_455 . ?
N5 K1 K4 130.51(6) 1_455 2_576 ?
K6 K4 K1 143.03(3) 1_455 2_576 ?
K6 K4 K5 61.16(2) 1_455 . ?
K6 K4 H20B 144.9 1_455 . ?
K1 K4 K5 117.91(2) 2_576 . ?
K1 K4 H20B 55.5 2_576 . ?
K5 K4 H20B 83.9 . . ?
O15 K4 K6 55.86(6) . 1_455 ?
O15 K4 K1 88.34(6) . 2_576 ?
O15 K4 K5 92.37(6) . . ?
O15 K4 O14 55.60(8) . . ?
O15 K4 O4 77.51(8) . 2_576 ?
O15 K4 O17 81.79(8) . 1_455 ?
O15 K4 O6 144.65(9) . 2_476 ?
O15 K4 O3 58.31(8) . 2_476 ?
O15 K4 O21 109.68(9) . . ?
O15 K4 N2 99.35(8) . 2_476 ?
O15 K4 O20 129.00(10) . . ?
O15 K4 H20B 134.8 . . ?
O14 K4 K6 41.65(5) . 1_455 ?
O14 K4 K1 112.73(6) . 2_576 ?
O14 K4 K5 36.79(5) . . ?
O14 K4 O21 64.99(8) . . ?
O14 K4 N2 150.41(8) . 2_476 ?
O14 K4 O20 94.73(9) . . ?
O14 K4 H20B 110.4 . . ?
O4 K4 K6 116.73(6) 2_576 1_455 ?
O4 K4 K1 36.52(6) 2_576 2_576 ?
O4 K4 K5 83.37(6) 2_576 . ?
O4 K4 O14 78.11(8) 2_576 . ?
O4 K4 O17 156.80(8) 2_576 1_455 ?
O4 K4 O6 127.98(8) 2_576 2_476 ?
O4 K4 O3 80.14(8) 2_576 2_476 ?
O4 K4 O21 123.98(8) 2_576 . ?
O4 K4 N2 114.46(8) 2_576 2_476 ?
O4 K4 O20 54.54(9) 2_576 . ?
O4 K4 H20B 57.3 2_576 . ?
O17 K4 K6 40.94(5) 1_455 1_455 ?
O17 K4 K1 153.50(6) 1_455 2_576 ?
O17 K4 K5 87.16(6) 1_455 . ?
O17 K4 O14 81.63(8) 1_455 . ?
O17 K4 O3 97.82(8) 1_455 2_476 ?
O17 K4 O21 54.47(8) 1_455 . ?
O17 K4 N2 79.04(7) 1_455 2_476 ?
O17 K4 O20 139.23(9) 1_455 . ?
O17 K4 H20B 142.5 1_455 . ?
O6 K4 K6 114.07(6) 2_476 1_455 ?
O6 K4 K1 100.43(6) 2_476 2_576 ?
O6 K4 K5 112.61(6) 2_476 . ?
O6 K4 O14 142.96(8) 2_476 . ?
O6 K4 O17 75.22(8) 2_476 1_455 ?
O6 K4 O3 98.39(8) 2_476 2_476 ?
O6 K4 O21 78.02(8) 2_476 . ?
O6 K4 N2 50.41(8) 2_476 2_476 ?
O6 K4 O20 84.82(9) 2_476 . ?
O6 K4 H20B 74.9 2_476 . ?
O3 K4 K6 103.69(6) 2_476 1_455 ?
O3 K4 K1 56.46(6) 2_476 2_576 ?
O3 K4 K5 148.80(6) 2_476 . ?
O3 K4 O14 113.25(8) 2_476 . ?
O3 K4 O21 152.21(9) 2_476 . ?
O3 K4 N2 48.55(8) 2_476 2_476 ?
O3 K4 O20 120.31(10) 2_476 . ?
O3 K4 H20B 108.5 2_476 . ?
O21 K4 K6 55.23(6) . 1_455 ?
O21 K4 K1 151.27(6) . 2_576 ?
O21 K4 K5 42.06(6) . . ?
O21 K4 N2 118.50(8) . 2_476 ?
O21 K4 O20 87.06(9) . . ?
O21 K4 H20B 97.3 . . ?
N2 K4 K6 113.28(6) 2_476 1_455 ?
N2 K4 K1 78.40(6) 2_476 2_576 ?
N2 K4 K5 160.35(6) 2_476 . ?
N2 K4 H20B 98.5 2_476 . ?
O20 K4 K6 129.24(7) . 1_455 ?
O20 K4 K1 64.31(7) . 2_576 ?
O20 K4 K5 68.08(7) . . ?
O20 K4 N2 114.51(9) . 2_476 ?
O20 K4 H20B 16.2 . . ?
K6 K5 K9 67.00(2) 2_667 2_767 ?
K6 K5 H35B 75.83(6) 2_667 2_767 ?
K6 K5 H21B 136.1 2_667 . ?
K9 K5 H35B 54.08(6) 2_767 2_767 ?
K9 K5 H21B 106.6 2_767 . ?
O23 K5 K6 38.95(6) 2_667 2_667 ?
O23 K5 K9 45.45(6) 2_667 2_767 ?
O23 K5 O34 71.59(8) 2_667 1_356 ?
O23 K5 O35 70.53(8) 2_667 2_767 ?
O23 K5 H35B 87.07(8) 2_667 2_767 ?
O23 K5 O22 79.90(8) 2_667 2_667 ?
O23 K5 O22 91.72(8) 2_667 1_455 ?
O23 K5 O21 111.23(8) 2_667 . ?
O23 K5 H21B 104.2 2_667 . ?
O23 K5 O5 125.38(8) 2_667 2_576 ?
O23 K5 N13 46.79(8) 2_667 2_667 ?
O23 K5 N9 130.63(8) 2_667 . ?
O14 K5 K6 128.29(6) . 2_667 ?
O14 K5 K9 148.79(6) . 2_767 ?
O14 K5 O23 163.59(9) . 2_667 ?
O14 K5 O34 124.34(8) . 1_356 ?
O14 K5 O35 116.13(8) . 2_767 ?
O14 K5 H35B 99.84(8) . 2_767 ?
O14 K5 O22 75.01(8) . 1_455 ?
O14 K5 O22 87.24(8) . 2_667 ?
O14 K5 O21 69.64(8) . . ?
O14 K5 H21B 80.7 . . ?
O14 K5 O5 68.40(8) . 2_576 ?
O14 K5 N13 132.70(9) . 2_667 ?
O14 K5 N9 43.05(8) . . ?
O34 K5 K6 105.21(6) 1_356 2_667 ?
O34 K5 K9 41.14(6) 1_356 2_767 ?
O34 K5 H35B 77.19(8) 1_356 2_767 ?
O34 K5 O22 129.61(8) 1_356 1_455 ?
O34 K5 H21B 68.6 1_356 . ?
O34 K5 O5 70.86(8) 1_356 2_576 ?
O34 K5 N9 133.96(8) 1_356 . ?
O35 K5 K6 63.93(6) 2_767 2_667 ?
O35 K5 K9 40.21(6) 2_767 2_767 ?
O35 K5 O34 71.34(8) 2_767 1_356 ?
O35 K5 H35B 16.594(18) 2_767 2_767 ?
O35 K5 O22 75.39(9) 2_767 2_667 ?
O35 K5 O22 147.69(9) 2_767 1_455 ?
O35 K5 O21 154.83(9) 2_767 . ?
O35 K5 H21B 138.9 2_767 . ?
O35 K5 O5 60.71(8) 2_767 2_576 ?
O35 K5 N13 110.42(9) 2_767 2_667 ?
O35 K5 N9 79.82(8) 2_767 . ?
O22 K5 K6 41.22(6) 2_667 2_667 ?
O22 K5 K6 85.14(6) 1_455 2_667 ?
O22 K5 K9 100.56(6) 2_667 2_767 ?
O22 K5 K9 136.20(6) 1_455 2_767 ?
O22 K5 O34 141.69(9) 2_667 1_356 ?
O22 K5 H35B 76.29(9) 2_667 2_767 ?
O22 K5 H35B 151.05(9) 1_455 2_767 ?
O22 K5 O22 75.02(10) 2_667 1_455 ?
O22 K5 O21 129.73(9) 2_667 . ?
O22 K5 H21B 145.3 2_667 . ?
O22 K5 H21B 70.5 1_455 . ?
O22 K5 O5 108.33(8) 2_667 2_576 ?
O22 K5 O5 142.91(8) 1_455 2_576 ?
O22 K5 N9 93.28(8) 1_455 . ?
O22 K5 N9 54.43(8) 2_667 . ?
O21 K5 K6 133.82(7) . 2_667 ?
O21 K5 K9 122.51(6) . 2_767 ?
O21 K5 O34 85.21(8) . 1_356 ?
O21 K5 H35B 149.21(9) . 2_767 ?
O21 K5 O22 56.42(9) . 1_455 ?
O21 K5 H21B 16.7 . . ?
O21 K5 O5 103.56(8) . 2_576 ?
O21 K5 N9 112.21(8) . . ?
H21B K5 H35B 137.7 . 2_767 ?
O5 K5 K6 122.48(6) 2_576 2_667 ?
O5 K5 K9 80.50(6) 2_576 2_767 ?
O5 K5 H35B 46.84(8) 2_576 2_767 ?
O5 K5 H21B 97.3 2_576 . ?
O5 K5 N9 63.82(7) 2_576 . ?
N13 K5 K6 79.71(6) 2_667 2_667 ?
N13 K5 K9 71.96(6) 2_667 2_767 ?
N13 K5 O34 63.81(8) 2_667 1_356 ?
N13 K5 H35B 125.84(8) 2_667 2_767 ?
N13 K5 O22 112.75(9) 2_667 2_667 ?
N13 K5 O22 70.21(8) 2_667 1_455 ?
N13 K5 O21 64.69(8) 2_667 . ?
N13 K5 H21B 58.1 2_667 . ?
N13 K5 O5 133.69(8) 2_667 2_576 ?
N13 K5 N9 162.22(8) 2_667 . ?
N9 K5 K6 92.70(6) . 2_667 ?
N9 K5 K9 119.98(6) . 2_767 ?
N9 K5 H35B 66.50(8) . 2_767 ?
N9 K5 H21B 123.7 . . ?
K6 O23 K9 109.07(9) . 1_455 ?
K6 O23 K5 100.40(9) . 2_667 ?
K5 O23 K9 94.01(8) 2_667 1_455 ?
C13 O23 K6 133.2(2) . . ?
C13 O23 K9 109.4(2) . 1_455 ?
C13 O23 K5 102.4(2) . 2_667 ?
K6 O18 K8 119.37(9) . . ?
N12 O18 K8 93.46(19) . . ?
N12 O18 K6 146.4(2) . . ?
K8 O24 K6 120.29(9) . . ?
N15 O24 K8 98.47(19) . . ?
N15 O24 K6 141.2(2) . . ?
N11 O15 K4 145.8(2) . . ?
K6 O14 K4 92.39(8) 1_455 . ?
K5 O14 K6 106.08(9) . 1_455 ?
K5 O14 K4 101.58(8) . . ?
C9 O14 K6 111.7(2) . 1_455 ?
C9 O14 K4 129.3(2) . . ?
C9 O14 K5 112.6(2) . . ?
K2 O16 K8 99.11(8) 2_576 1_455 ?
K3 O16 K8 101.24(8) . 1_455 ?
K3 O16 K2 91.15(8) . 2_576 ?
N11 O16 K8 112.1(2) . 1_455 ?
N11 O16 K2 115.8(2) . 2_576 ?
N11 O16 K3 131.5(2) . . ?
K1 O4 K4 106.15(9) . 2_576 ?
C3 O4 K1 100.9(2) . . ?
C3 O4 K4 128.4(2) . 2_576 ?
K2 O1 K2 109.78(9) . 2_576 ?
K2 O1 K3 90.17(8) . 2_576 ?
K2 O1 K3 89.65(8) 2_576 2_576 ?
C1 O1 K2 107.3(2) . . ?
C1 O1 K2 138.4(2) . 2_576 ?
C1 O1 K3 108.4(2) . 2_576 ?
K8 O28 K7 98.17(8) 1_655 . ?
K7 O28 K8 94.04(8) 2_866 1_655 ?
K7 O28 K7 84.22(7) 2_866 . ?
N16 O28 K8 119.2(2) . 1_655 ?
N16 O28 K7 129.4(2) . . ?
N16 O28 K7 122.3(2) . 2_866 ?
K8 O7 K2 97.29(8) . 2_676 ?
K3 O7 K8 100.95(8) 1_655 . ?
K3 O7 K2 87.38(7) 1_655 2_676 ?
C5 O7 K8 117.6(2) . . ?
C5 O7 K2 114.0(2) . 2_676 ?
C5 O7 K3 131.3(2) . 1_655 ?
K2 O2 K2 114.04(8) 2_576 1_455 ?
N3 O2 K2 145.1(2) . 2_576 ?
N3 O2 K2 97.9(2) . 1_455 ?
K6 O17 K4 96.21(8) . 1_655 ?
C11 O17 K6 134.5(2) . . ?
C11 O17 K4 111.7(2) . 1_655 ?
N4 O6 K4 136.5(2) . 2_476 ?
K3 O13 K7 102.65(9) . 1_455 ?
K3 O13 H13A 91.1 . . ?
K3 O13 H13B 143.0 . . ?
K7 O13 H13A 127.1 1_455 . ?
K7 O13 H13B 78.0 1_455 . ?
H13A O13 H13B 118.4 . . ?
K2 O9 K3 81.06(7) . . ?
K1 O9 K2 102.58(9) . . ?
K1 O9 K3 112.98(9) . . ?
N7 O9 K2 126.8(2) . . ?
N7 O9 K3 99.4(2) . . ?
N7 O9 K1 124.6(2) . . ?
K2 O3 K4 127.79(10) 1_455 2_476 ?
N3 O3 K2 98.0(2) . 1_455 ?
N3 O3 K4 133.8(2) . 2_476 ?
K9 O31 K7 120.98(10) 2_966 1_655 ?
N19 O31 K9 126.3(2) . 2_966 ?
N19 O31 K7 98.7(2) . 1_655 ?
K7 O25 K8 125.96(9) . . ?
N15 O25 K8 96.0(2) . . ?
N15 O25 K7 135.5(2) . . ?
C15 O26 K6 115.1(2) . 1_655 ?
K9 O34 K5 92.15(8) 2_966 1_754 ?
N20 O34 K9 128.2(2) . 2_966 ?
N20 O34 K5 119.7(2) . 1_754 ?
K8 O30 K7 114.52(9) 1_655 1_655 ?
K8 O30 K7 94.27(9) 1_655 2_866 ?
K7 O30 K7 114.07(9) 2_866 1_655 ?
N19 O30 K8 128.3(2) . 1_655 ?
N19 O30 K7 98.8(2) . 1_655 ?
N19 O30 K7 107.3(2) . 2_866 ?
K3 O19 K8 123.43(10) . . ?
N12 O19 K8 102.8(2) . . ?
N12 O19 K3 132.0(2) . . ?
K9 O27 K6 97.94(9) . 1_655 ?
N16 O27 K6 101.0(2) . 1_655 ?
N16 O27 K9 154.8(2) . . ?
K1 O10 K9 97.65(9) 1_655 2_866 ?
C7 O10 K9 116.6(2) . 2_866 ?
C7 O10 K1 104.6(2) . 1_655 ?
K9 O35 K5 97.42(9) . 2_767 ?
K9 O35 H35A 103.6 . . ?
K9 O35 H35B 140.3 . . ?
K5 O35 H35A 105.6 2_767 . ?
K5 O35 H35B 94.3 2_767 . ?
H35A O35 H35B 109.5 . . ?
K6 O22 K5 98.69(9) . 1_655 ?
K6 O22 K5 93.38(9) . 2_667 ?
K6 O22 H22 123.9 . . ?
K5 O22 K5 104.98(10) 2_667 1_655 ?
K5 O22 H22 121.0 2_667 . ?
K5 O22 H22 111.1 1_655 . ?
K8 O8 K2 94.18(9) . 2_676 ?
K8 O8 K3 110.14(10) . . ?
K2 O8 K3 124.98(10) 2_676 . ?
N7 O8 K8 132.2(2) . . ?
N7 O8 K2 102.9(2) . 2_676 ?
N7 O8 K3 95.8(2) . . ?
K4 O21 H21A 138.9 . . ?
K4 O21 H21B 90.5 . . ?
K5 O21 K4 94.57(9) . . ?
K5 O21 H21A 124.6 . . ?
K5 O21 H21B 83.9 . . ?
H21A O21 H21B 104.5 . . ?
N4 O5 K5 120.5(2) . 2_576 ?
K8 O29 K7 94.81(9) 1_655 2_866 ?
K8 O29 K7 113.17(10) 1_655 . ?
K7 O29 K7 88.00(9) . 2_866 ?
C17 O29 K8 118.0(2) . 1_655 ?
C17 O29 K7 114.7(2) . 2_866 ?
C17 O29 K7 120.6(2) . . ?
K1 O32 K9 101.95(10) 1_655 2_866 ?
C19 O32 K9 114.6(3) . 2_866 ?
C19 O32 K1 118.8(2) . 1_655 ?
O18 N12 O19 121.1(3) . . ?
O18 N12 C12 120.1(3) . . ?
O19 N12 C12 118.8(3) . . ?
N8 O12 K1 126.1(2) . . ?
O2 N3 K2 60.74(18) . 1_455 ?
O2 N3 C2 119.5(3) . . ?
O3 N3 K2 60.91(18) . 1_455 ?
O3 N3 O2 121.6(3) . . ?
O3 N3 C2 118.8(3) . . ?
C2 N3 K2 178.1(2) . 1_455 ?
C14 N14 K7 115.4(2) . . ?
C16 N14 K7 124.8(2) . . ?
C16 N14 C14 117.6(3) . . ?
O15 N11 O16 121.7(3) . . ?
O15 N11 C10 119.8(3) . . ?
O16 N11 C10 118.6(3) . . ?
K1 N1 K2 90.48(8) . . ?
C1 N1 K2 85.5(2) . . ?
C1 N1 K1 139.1(2) . . ?
C3 N1 K2 146.0(2) . . ?
C3 N1 K1 80.7(2) . . ?
C3 N1 C1 122.2(3) . . ?
C10 N10 K3 120.8(2) . . ?
C12 N10 K3 120.6(2) . . ?
C12 N10 C10 118.2(3) . . ?
O9 N7 C6 119.7(3) . . ?
O8 N7 O9 121.3(3) . . ?
O8 N7 C6 118.9(3) . . ?
O28 N16 C16 119.2(3) . . ?
O27 N16 O28 122.4(3) . . ?
O27 N16 C16 118.4(3) . . ?
O24 N15 O25 121.4(3) . . ?
O24 N15 C14 119.2(3) . . ?
O25 N15 C14 119.4(3) . . ?
C8 N6 K1 120.8(2) . . ?
C8 N6 C6 118.7(3) . . ?
C6 N6 K1 117.8(2) . . ?
O6 N4 C4 119.4(3) . . ?
O5 N4 O6 121.7(3) . . ?
O5 N4 C4 118.9(3) . . ?
O31 N19 O30 120.9(3) . . ?
O31 N19 C18 119.6(3) . . ?
O30 N19 C18 119.5(3) . . ?
C20 N18 K9 120.6(2) . 2_966 ?
C20 N18 C18 118.3(3) . . ?
C18 N18 K9 120.0(2) . 2_966 ?
C13 N13 K5 90.2(2) . 2_667 ?
C15 N13 K5 146.6(2) . 2_667 ?
C15 N13 C13 122.5(3) . . ?
C2 N2 K4 123.5(2) . 2_476 ?
C2 N2 C4 117.9(3) . . ?
C4 N2 K4 118.3(2) . 2_476 ?
C5 N5 K1 143.2(2) . 1_655 ?
C5 N5 C7 123.5(3) . . ?
C7 N5 K1 76.9(2) . 1_655 ?
C9 N9 K5 82.6(2) . . ?
C9 N9 C11 122.8(3) . . ?
C11 N9 K5 154.0(2) . . ?
C19 N17 C17 123.6(3) . . ?
O12 N8 O11 120.6(3) . . ?
O12 N8 C8 120.1(3) . . ?
O11 N8 C8 119.3(3) . . ?
O34 N20 C20 120.6(3) . . ?
O33 N20 O34 121.6(4) . . ?
O33 N20 C20 117.8(4) . . ?
K4 O20 H20A 88.6 . . ?
K4 O20 H20B 79.1 . . ?
H20A O20 H20B 104.5 . . ?
O14 C9 K6 48.71(18) . 1_455 ?
O14 C9 N9 120.9(3) . . ?
O14 C9 C10 123.6(3) . . ?
N9 C9 K6 122.7(2) . 1_455 ?
N9 C9 C10 115.5(3) . . ?
C10 C9 K6 99.7(2) . 1_455 ?
N11 C10 C9 121.9(3) . . ?
N10 C10 N11 114.6(3) . . ?
N10 C10 C9 123.3(3) . . ?
O17 C11 K4 49.05(18) . 1_655 ?
O17 C11 N9 121.6(3) . . ?
O17 C11 C12 122.9(3) . . ?
N9 C11 K4 119.4(2) . 1_655 ?
N9 C11 C12 115.5(3) . . ?
C12 C11 K4 101.1(2) . 1_655 ?
O1 C1 K3 51.50(18) . 2_576 ?
O1 C1 N1 120.5(3) . . ?
O1 C1 C2 124.0(3) . . ?
N1 C1 K3 126.2(2) . 2_576 ?
N1 C1 C2 115.5(3) . . ?
C2 C1 K3 93.7(2) . 2_576 ?
O7 C5 N5 121.1(3) . . ?
O7 C5 C6 123.5(3) . . ?
N5 C5 C6 115.4(3) . . ?
O4 C3 N1 119.3(3) . . ?
O4 C3 C4 124.2(3) . . ?
N1 C3 C4 116.6(3) . . ?
O23 C13 K5 55.43(18) . 2_667 ?
O23 C13 N13 120.5(3) . . ?
O23 C13 C14 123.6(3) . . ?
N13 C13 K5 65.14(19) . 2_667 ?
N13 C13 C14 115.8(3) . . ?
C14 C13 K5 178.8(3) . 2_667 ?
N14 C14 N15 114.3(3) . . ?
N14 C14 C13 123.0(3) . . ?
N15 C14 C13 122.7(3) . . ?
N3 C2 C1 121.9(3) . . ?
N2 C2 N3 114.1(3) . . ?
N2 C2 C1 123.9(3) . . ?
O26 C15 K6 45.72(18) . 1_655 ?
O26 C15 N13 120.6(3) . . ?
O26 C15 C16 123.3(4) . . ?
N13 C15 K6 131.0(2) . 1_655 ?
N13 C15 C16 116.1(3) . . ?
C16 C15 K6 95.1(2) . 1_655 ?
O10 C7 K1 53.8(2) . 1_655 ?
O10 C7 N5 120.2(4) . . ?
O10 C7 C8 124.4(3) . . ?
N5 C7 K1 79.2(2) . 1_655 ?
N5 C7 C8 115.3(3) . . ?
C8 C7 K1 143.2(2) . 1_655 ?
N6 C8 N8 113.3(3) . . ?
N6 C8 C7 123.3(3) . . ?
N8 C8 C7 123.3(3) . . ?
N12 C12 C11 122.2(3) . . ?
N10 C12 N12 114.1(3) . . ?
N10 C12 C11 123.8(3) . . ?
O29 C17 K8 43.33(19) . 1_655 ?
O29 C17 N17 121.1(4) . . ?
O29 C17 C18 123.0(4) . . ?
N17 C17 K8 129.3(2) . 1_655 ?
N17 C17 C18 115.8(4) . . ?
C18 C17 K8 98.5(2) . 1_655 ?
N7 C6 C5 122.8(3) . . ?
N6 C6 N7 114.0(3) . . ?
N6 C6 C5 123.2(3) . . ?
N4 C4 C3 122.7(3) . . ?
N2 C4 N4 113.8(3) . . ?
N2 C4 C3 123.4(3) . . ?
N14 C16 N16 114.0(3) . . ?
N14 C16 C15 122.8(3) . . ?
N16 C16 C15 123.0(3) . . ?
N18 C20 N20 114.2(3) . . ?
N18 C20 C19 123.3(4) . . ?
N20 C20 C19 122.5(3) . . ?
N19 C18 C17 122.9(3) . . ?
N18 C18 N19 114.1(3) . . ?
N18 C18 C17 122.8(4) . . ?
K9 C19 K1 75.52(8) 2_866 1_655 ?
O32 C19 K9 46.4(2) . 2_866 ?
O32 C19 K1 43.11(19) . 1_655 ?
O32 C19 N17 120.1(4) . . ?
O32 C19 C20 124.5(4) . . ?
N17 C19 K9 93.7(2) . 2_866 ?
N17 C19 K1 92.7(2) . 1_655 ?
N17 C19 C20 115.4(3) . . ?
C20 C19 K9 132.2(2) . 2_866 ?
C20 C19 K1 134.8(3) . 1_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13 H13A O7 0.87 2.69 3.304(4) 129.1 1_455 yes
O13 H13A N5 0.87 2.14 2.985(4) 165.5 1_455 yes
O13 H13B O29 0.87 2.91 3.438(4) 121.0 1_455 yes
O13 H13B N17 0.87 1.99 2.826(4) 162.0 1_455 yes
O35 H35A O26 0.87 2.01 2.800(4) 151.2 . yes
O35 H35A O21 0.87 2.90 3.478(4) 125.5 2_667 yes
O35 H35B O6 0.87 2.15 3.015(4) 175.2 1_746 yes
O35 H35B O5 0.87 2.49 3.083(4) 125.7 1_746 yes
O35 H35B N4 0.87 2.62 3.417(4) 153.2 1_746 yes
O22 H22 O17 0.87 2.65 3.459(4) 154.8 2_667 yes
O21 H21B O33 0.87 2.55 3.418(5) 171.5 1_356 yes
O20 H20A O34 0.87 2.76 3.328(4) 123.9 1_356 yes
O20 H20A N20 0.87 2.71 3.472(5) 147.4 1_356 yes
O20 H20A O33 0.87 2.04 2.907(5) 171.0 1_356 yes
O20 H20B O12 0.87 2.40 3.231(5) 161.0 2_576 yes

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
K8 O18 N12 O19 -1.0(3) . . . . ?
K8 O18 N12 C12 176.3(3) . . . . ?
K8 O24 N15 O25 3.8(3) . . . . ?
K8 O24 N15 C14 -178.5(2) . . . . ?
K8 O16 N11 O15 -62.7(3) 1_455 . . . ?
K8 O16 N11 C10 116.4(3) 1_455 . . . ?
K8 O28 N16 O27 -72.4(4) 1_655 . . . ?
K8 O28 N16 C16 108.5(3) 1_655 . . . ?
K8 O7 C5 N5 -117.8(3) . . . . ?
K8 O7 C5 C6 62.7(4) . . . . ?
K8 O25 N15 O24 -3.7(3) . . . . ?
K8 O25 N15 C14 178.6(3) . . . . ?
K8 O30 N19 O31 145.4(3) 1_655 . . . ?
K8 O30 N19 C18 -35.1(4) 1_655 . . . ?
K8 O19 N12 O18 1.1(4) . . . . ?
K8 O19 N12 C12 -176.2(2) . . . . ?
K8 O8 N7 O9 143.2(3) . . . . ?
K8 O8 N7 C6 -36.3(5) . . . . ?
K8 O29 C17 N17 -116.0(3) 1_655 . . . ?
K8 O29 C17 C18 64.4(4) 1_655 . . . ?
K8 C17 C18 N19 34.2(4) 1_655 . . . ?
K8 C17 C18 N18 -150.4(3) 1_655 . . . ?
K2 O16 N11 O15 50.1(4) 2_576 . . . ?
K2 O16 N11 C10 -130.8(2) 2_576 . . . ?
K2 O1 C1 K3 111.5(3) 2_576 . . 2_576 ?
K2 O1 C1 K3 -96.16(16) . . . 2_576 ?
K2 O1 C1 N1 17.9(4) . . . . ?
K2 O1 C1 N1 -134.4(3) 2_576 . . . ?
K2 O1 C1 C2 47.4(5) 2_576 . . . ?
K2 O1 C1 C2 -160.3(3) . . . . ?
K2 O7 C5 N5 129.3(3) 2_676 . . . ?
K2 O7 C5 C6 -50.2(4) 2_676 . . . ?
K2 O2 N3 K2 156.7(4) 2_576 . . 1_455 ?
K2 O2 N3 O3 156.7(3) 2_576 . . . ?
K2 O2 N3 O3 0.0(4) 1_455 . . . ?
K2 O2 N3 C2 -177.8(3) 1_455 . . . ?
K2 O2 N3 C2 -21.2(6) 2_576 . . . ?
K2 O9 N7 O8 66.0(4) . . . . ?
K2 O9 N7 C6 -114.5(3) . . . . ?
K2 O3 N3 O2 0.0(4) 1_455 . . . ?
K2 O3 N3 C2 177.9(2) 1_455 . . . ?
K2 O8 N7 O9 -108.8(3) 2_676 . . . ?
K2 O8 N7 C6 71.7(3) 2_676 . . . ?
K2 N1 C1 K3 47.5(2) . . . 2_576 ?
K2 N1 C1 O1 -14.9(3) . . . . ?
K2 N1 C1 C2 163.5(3) . . . . ?
K2 N1 C3 O4 41.4(6) . . . . ?
K2 N1 C3 C4 -138.8(3) . . . . ?
K6 O23 C13 K5 117.4(3) . . . 2_667 ?
K6 O23 C13 N13 120.6(3) . . . . ?
K6 O23 C13 C14 -61.7(5) . . . . ?
K6 O18 N12 O19 167.1(3) . . . . ?
K6 O18 N12 C12 -15.6(6) . . . . ?
K6 O24 N15 O25 -177.9(2) . . . . ?
K6 O24 N15 C14 -0.2(5) . . . . ?
K6 O14 C9 N9 -108.1(3) 1_455 . . . ?
K6 O14 C9 C10 71.7(4) 1_455 . . . ?
K6 O17 C11 K4 -123.7(3) . . . 1_655 ?
K6 O17 C11 N9 133.1(3) . . . . ?
K6 O17 C11 C12 -48.6(5) . . . . ?
K6 O26 C15 N13 -119.2(3) 1_655 . . . ?
K6 O26 C15 C16 60.5(4) 1_655 . . . ?
K6 O27 N16 O28 118.2(3) 1_655 . . . ?
K6 O27 N16 C16 -62.8(3) 1_655 . . . ?
K6 C9 C10 N11 49.1(3) 1_455 . . . ?
K6 C9 C10 N10 -125.5(3) 1_455 . . . ?
K6 C15 C16 N14 -128.1(3) 1_655 . . . ?
K6 C15 C16 N16 46.6(3) 1_655 . . . ?
K9 O23 C13 K5 -98.83(15) 1_455 . . 2_667 ?
K9 O23 C13 N13 -95.7(3) 1_455 . . . ?
K9 O23 C13 C14 82.0(3) 1_455 . . . ?
K9 O31 N19 O30 -153.7(2) 2_966 . . . ?
K9 O31 N19 C18 26.8(4) 2_966 . . . ?
K9 O34 N20 O33 178.7(3) 2_966 . . . ?
K9 O34 N20 C20 -3.7(5) 2_966 . . . ?
K9 O27 N16 O28 -103.6(6) . . . . ?
K9 O27 N16 C16 75.5(6) . . . . ?
K9 O10 C7 K1 106.5(2) 2_866 . . 1_655 ?
K9 O10 C7 N5 60.6(4) 2_866 . . . ?
K9 O10 C7 C8 -118.9(3) 2_866 . . . ?
K9 O32 C19 K1 -120.8(3) 2_866 . . 1_655 ?
K9 O32 C19 N17 -63.4(4) 2_866 . . . ?
K9 O32 C19 C20 118.2(4) 2_866 . . . ?
K9 N18 C20 N20 14.9(4) 2_966 . . . ?
K9 N18 C20 C19 -163.2(3) 2_966 . . . ?
K9 N18 C18 N19 -12.5(4) 2_966 . . . ?
K9 N18 C18 C17 171.8(3) 2_966 . . . ?
K3 O16 N11 O15 167.4(2) . . . . ?
K3 O16 N11 C10 -13.5(4) . . . . ?
K3 O1 C1 N1 114.1(3) 2_576 . . . ?
K3 O1 C1 C2 -64.1(4) 2_576 . . . ?
K3 O7 C5 N5 20.3(5) 1_655 . . . ?
K3 O7 C5 C6 -159.2(2) 1_655 . . . ?
K3 O9 N7 O8 -19.8(4) . . . . ?
K3 O9 N7 C6 159.7(3) . . . . ?
K3 O19 N12 O18 165.6(2) . . . . ?
K3 O19 N12 C12 -11.8(5) . . . . ?
K3 O8 N7 O9 19.2(4) . . . . ?
K3 O8 N7 C6 -160.4(3) . . . . ?
K3 N10 C10 N11 8.9(4) . . . . ?
K3 N10 C10 C9 -176.2(2) . . . . ?
K3 N10 C12 N12 -12.7(4) . . . . ?
K3 N10 C12 C11 167.1(2) . . . . ?
K3 C1 C2 N3 -54.5(3) 2_576 . . . ?
K3 C1 C2 N2 126.3(3) 2_576 . . . ?
K7 O28 N16 O27 44.2(4) 2_866 . . . ?
K7 O28 N16 O27 155.6(2) . . . . ?
K7 O28 N16 C16 -134.9(3) 2_866 . . . ?
K7 O28 N16 C16 -23.5(4) . . . . ?
K7 O31 N19 O30 -14.2(3) 1_655 . . . ?
K7 O31 N19 C18 166.2(3) 1_655 . . . ?
K7 O25 N15 O24 -165.6(2) . . . . ?
K7 O25 N15 C14 16.8(5) . . . . ?
K7 O30 N19 O31 14.3(3) 1_655 . . . ?
K7 O30 N19 O31 -104.5(3) 2_866 . . . ?
K7 O30 N19 C18 75.1(3) 2_866 . . . ?
K7 O30 N19 C18 -166.2(3) 1_655 . . . ?
K7 O29 C17 K8 -110.5(3) 2_866 . . 1_655 ?
K7 O29 C17 K8 146.4(4) . . . 1_655 ?
K7 O29 C17 N17 133.5(3) 2_866 . . . ?
K7 O29 C17 N17 30.4(5) . . . . ?
K7 O29 C17 C18 -149.2(3) . . . . ?
K7 O29 C17 C18 -46.1(4) 2_866 . . . ?
K7 N14 C14 N15 -22.0(4) . . . . ?
K7 N14 C14 C13 156.6(3) . . . . ?
K7 N14 C16 N16 16.0(4) . . . . ?
K7 N14 C16 C15 -168.9(2) . . . . ?
K1 O4 C3 N1 42.2(3) . . . . ?
K1 O4 C3 C4 -137.5(3) . . . . ?
K1 O9 N7 O8 -146.3(3) . . . . ?
K1 O9 N7 C6 33.2(4) . . . . ?
K1 O10 C7 N5 -46.0(4) 1_655 . . . ?
K1 O10 C7 C8 134.5(3) 1_655 . . . ?
K1 O32 C19 K9 120.8(3) 1_655 . . 2_866 ?
K1 O32 C19 N17 57.4(4) 1_655 . . . ?
K1 O32 C19 C20 -121.1(3) 1_655 . . . ?
K1 O12 N8 O11 159.9(3) . . . . ?
K1 O12 N8 C8 -21.8(5) . . . . ?
K1 N1 C1 K3 133.0(2) . . . 2_576 ?
K1 N1 C1 O1 70.6(5) . . . . ?
K1 N1 C1 C2 -111.0(3) . . . . ?
K1 N1 C3 O4 -35.5(3) . . . . ?
K1 N1 C3 C4 144.3(3) . . . . ?
K1 N6 C8 N8 20.7(4) . . . . ?
K1 N6 C8 C7 -158.3(3) . . . . ?
K1 N6 C6 N7 -15.6(4) . . . . ?
K1 N6 C6 C5 166.3(2) . . . . ?
K1 N5 C5 O7 -59.5(5) 1_655 . . . ?
K1 N5 C5 C6 120.0(4) 1_655 . . . ?
K1 N5 C7 O10 36.2(3) 1_655 . . . ?
K1 N5 C7 C8 -144.3(3) 1_655 . . . ?
K1 C7 C8 N6 -113.0(4) 1_655 . . . ?
K1 C7 C8 N8 68.1(5) 1_655 . . . ?
K4 O15 N11 O16 -138.0(3) . . . . ?
K4 O15 N11 C10 42.9(6) . . . . ?
K4 O14 C9 K6 -112.5(3) . . . 1_455 ?
K4 O14 C9 N9 139.4(3) . . . . ?
K4 O14 C9 C10 -40.8(5) . . . . ?
K4 O4 C3 N1 -78.6(4) 2_576 . . . ?
K4 O4 C3 C4 101.6(4) 2_576 . . . ?
K4 O17 C11 N9 -103.2(3) 1_655 . . . ?
K4 O17 C11 C12 75.1(4) 1_655 . . . ?
K4 O6 N4 O5 -163.3(3) 2_476 . . . ?
K4 O6 N4 C4 16.4(5) 2_476 . . . ?
K4 O3 N3 K2 172.5(3) 2_476 . . 1_455 ?
K4 O3 N3 O2 172.5(2) 2_476 . . . ?
K4 O3 N3 C2 -9.6(5) 2_476 . . . ?
K4 N2 C2 N3 9.2(4) 2_476 . . . ?
K4 N2 C2 C1 -171.5(2) 2_476 . . . ?
K4 N2 C4 N4 -4.4(4) 2_476 . . . ?
K4 N2 C4 C3 178.3(2) 2_476 . . . ?
K4 C11 C12 N12 59.3(3) 1_655 . . . ?
K4 C11 C12 N10 -120.5(3) 1_655 . . . ?
K5 O23 C13 N13 3.1(4) 2_667 . . . ?
K5 O23 C13 C14 -179.2(3) 2_667 . . . ?
K5 O14 C9 K6 119.2(2) . . . 1_455 ?
K5 O14 C9 N9 11.0(4) . . . . ?
K5 O14 C9 C10 -169.2(3) . . . . ?
K5 O34 N20 O33 -61.0(4) 1_754 . . . ?
K5 O34 N20 C20 116.5(3) 1_754 . . . ?
K5 O5 N4 O6 70.5(4) 2_576 . . . ?
K5 O5 N4 C4 -109.1(3) 2_576 . . . ?
K5 N13 C13 O23 -2.8(3) 2_667 . . . ?
K5 N13 C13 C14 179.3(3) 2_667 . . . ?
K5 N13 C15 K6 -73.4(5) 2_667 . . 1_655 ?
K5 N13 C15 O26 -17.6(6) 2_667 . . . ?
K5 N13 C15 C16 162.7(3) 2_667 . . . ?
K5 N9 C9 K6 -66.49(19) . . . 1_455 ?
K5 N9 C9 O14 -8.5(3) . . . . ?
K5 N9 C9 C10 171.7(3) . . . . ?
K5 N9 C11 K4 -51.7(6) . . . 1_655 ?
K5 N9 C11 O17 5.9(7) . . . . ?
K5 N9 C11 C12 -172.6(4) . . . . ?
O23 C13 C14 N14 -163.1(3) . . . . ?
O23 C13 C14 N15 15.3(5) . . . . ?
O18 N12 C12 N10 -161.9(3) . . . . ?
O18 N12 C12 C11 18.3(5) . . . . ?
O24 N15 C14 N14 -169.2(3) . . . . ?
O24 N15 C14 C13 12.2(5) . . . . ?
O15 N11 C10 N10 -179.6(3) . . . . ?
O15 N11 C10 C9 5.4(5) . . . . ?
O14 C9 C10 N11 2.8(5) . . . . ?
O14 C9 C10 N10 -171.9(3) . . . . ?
O16 N11 C10 N10 1.3(4) . . . . ?
O16 N11 C10 C9 -173.8(3) . . . . ?
O4 C3 C4 N4 -2.9(6) . . . . ?
O4 C3 C4 N2 174.1(3) . . . . ?
O1 C1 C2 N3 -9.7(5) . . . . ?
O1 C1 C2 N2 171.1(3) . . . . ?
O28 N16 C16 N14 3.3(5) . . . . ?
O28 N16 C16 C15 -171.8(3) . . . . ?
O7 C5 C6 N7 -6.7(5) . . . . ?
O7 C5 C6 N6 171.3(3) . . . . ?
O2 N3 C2 N2 176.8(3) . . . . ?
O2 N3 C2 C1 -2.4(5) . . . . ?
O17 C11 C12 N12 11.2(5) . . . . ?
O17 C11 C12 N10 -168.6(3) . . . . ?
O6 N4 C4 N2 -4.9(5) . . . . ?
O6 N4 C4 C3 172.4(3) . . . . ?
O9 N7 C6 N6 -8.7(5) . . . . ?
O9 N7 C6 C5 169.5(3) . . . . ?
O3 N3 C2 N2 -1.1(5) . . . . ?
O3 N3 C2 C1 179.7(3) . . . . ?
O31 N19 C18 N18 -7.3(5) . . . . ?
O31 N19 C18 C17 168.5(3) . . . . ?
O25 N15 C14 N14 8.5(5) . . . . ?
O25 N15 C14 C13 -170.1(3) . . . . ?
O26 C15 C16 N14 -166.9(3) . . . . ?
O26 C15 C16 N16 7.9(6) . . . . ?
O34 N20 C20 N18 -8.1(5) . . . . ?
O34 N20 C20 C19 169.9(3) . . . . ?
O30 N19 C18 N18 173.2(3) . . . . ?
O30 N19 C18 C17 -11.0(5) . . . . ?
O19 N12 C12 N10 15.5(5) . . . . ?
O19 N12 C12 C11 -164.3(3) . . . . ?
O27 N16 C16 N14 -175.8(3) . . . . ?
O27 N16 C16 C15 9.0(5) . . . . ?
O10 C7 C8 N6 173.3(4) . . . . ?
O10 C7 C8 N8 -5.6(6) . . . . ?
O8 N7 C6 N6 170.9(3) . . . . ?
O8 N7 C6 C5 -11.0(5) . . . . ?
O5 N4 C4 N2 174.8(3) . . . . ?
O5 N4 C4 C3 -7.9(5) . . . . ?
O29 C17 C18 N19 -4.5(6) . . . . ?
O29 C17 C18 N18 170.8(4) . . . . ?
O12 N8 C8 N6 -1.0(5) . . . . ?
O12 N8 C8 C7 178.1(3) . . . . ?
N1 C1 C2 N3 172.1(3) . . . . ?
N1 C1 C2 N2 -7.1(5) . . . . ?
N1 C3 C4 N4 177.3(3) . . . . ?
N1 C3 C4 N2 -5.7(5) . . . . ?
N18 C20 C19 K9 -129.8(3) . . . 2_866 ?
N18 C20 C19 K1 115.1(4) . . . 1_655 ?
N18 C20 C19 O32 170.6(4) . . . . ?
N18 C20 C19 N17 -7.9(5) . . . . ?
N13 C13 C14 N14 14.7(5) . . . . ?
N13 C13 C14 N15 -166.9(3) . . . . ?
N13 C15 C16 N14 12.9(5) . . . . ?
N13 C15 C16 N16 -172.4(3) . . . . ?
N5 C5 C6 N7 173.8(3) . . . . ?
N5 C5 C6 N6 -8.2(5) . . . . ?
N5 C7 C8 N6 -6.2(5) . . . . ?
N5 C7 C8 N8 174.9(3) . . . . ?
N9 C9 C10 N11 -177.4(3) . . . . ?
N9 C9 C10 N10 8.0(5) . . . . ?
N9 C11 C12 N12 -170.4(3) . . . . ?
N9 C11 C12 N10 9.8(5) . . . . ?
O11 N8 C8 N6 177.3(3) . . . . ?
O11 N8 C8 C7 -3.6(5) . . . . ?
N17 C17 C18 N19 175.8(3) . . . . ?
N17 C17 C18 N18 -8.8(5) . . . . ?
N20 C20 C19 K9 52.3(5) . . . 2_866 ?
N20 C20 C19 K1 -62.8(5) . . . 1_655 ?
N20 C20 C19 O32 -7.3(6) . . . . ?
N20 C20 C19 N17 174.2(3) . . . . ?
O33 N20 C20 N18 169.5(4) . . . . ?
O33 N20 C20 C19 -12.4(6) . . . . ?
C9 N9 C11 K4 115.8(3) . . . 1_655 ?
C9 N9 C11 O17 173.4(3) . . . . ?
C9 N9 C11 C12 -5.1(5) . . . . ?
C10 N10 C12 N12 174.9(3) . . . . ?
C10 N10 C12 C11 -5.3(5) . . . . ?
C11 N9 C9 K6 119.0(3) . . . 1_455 ?
C11 N9 C9 O14 177.0(3) . . . . ?
C11 N9 C9 C10 -2.8(5) . . . . ?
C1 N1 C3 O4 -178.8(3) . . . . ?
C1 N1 C3 C4 0.9(5) . . . . ?
C5 N5 C7 K1 146.3(3) . . . 1_655 ?
C5 N5 C7 O10 -177.5(3) . . . . ?
C5 N5 C7 C8 2.1(5) . . . . ?
C3 N1 C1 K3 -111.3(3) . . . 2_576 ?
C3 N1 C1 O1 -173.6(3) . . . . ?
C3 N1 C1 C2 4.7(5) . . . . ?
C13 N13 C15 K6 119.0(3) . . . 1_655 ?
C13 N13 C15 O26 174.9(3) . . . . ?
C13 N13 C15 C16 -4.8(5) . . . . ?
C14 N14 C16 N16 178.4(3) . . . . ?
C14 N14 C16 C15 -6.4(5) . . . . ?
C2 N2 C4 N4 -179.2(3) . . . . ?
C2 N2 C4 C3 3.6(5) . . . . ?
C15 N13 C13 K5 173.2(4) . . . 2_667 ?
C15 N13 C13 O23 170.4(3) . . . . ?
C15 N13 C13 C14 -7.5(5) . . . . ?
C7 N5 C5 O7 -175.1(3) . . . . ?
C7 N5 C5 C6 4.4(5) . . . . ?
C8 N6 C6 N7 -177.3(3) . . . . ?
C8 N6 C6 C5 4.6(5) . . . . ?
C12 N10 C10 N11 -178.8(3) . . . . ?
C12 N10 C10 C9 -3.8(5) . . . . ?
C17 N17 C19 K9 143.3(3) . . . 2_866 ?
C17 N17 C19 K1 -141.1(3) . . . 1_655 ?
C17 N17 C19 O32 -176.3(3) . . . . ?
C17 N17 C19 C20 2.3(5) . . . . ?
C6 N6 C8 N8 -178.2(3) . . . . ?
C6 N6 C8 C7 2.8(5) . . . . ?
C4 N2 C2 N3 -176.3(3) . . . . ?
C4 N2 C2 C1 2.9(5) . . . . ?
C16 N14 C14 N15 174.0(3) . . . . ?
C16 N14 C14 C13 -7.5(5) . . . . ?
C20 N18 C18 N19 179.5(3) . . . . ?
C20 N18 C18 C17 3.8(5) . . . . ?
C18 N18 C20 N20 -177.2(3) . . . . ?
C18 N18 C20 C19 4.8(5) . . . . ?
C19 N17 C17 K8 132.7(3) . . . 1_655 ?
C19 N17 C17 O29 -174.4(4) . . . . ?
C19 N17 C17 C18 5.2(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 55 electrons were 
found in a volume of 66Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[H2O] per Asymmetric Unit 
which account for 60 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.233 0.000 0.000 65.5 55.3 '6 H2O'

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