# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2225841'
loop_
_audit_author_name
_audit_author_address
'Bo Wu'
;Southwest university of science and technology
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H7 N11 O6'
_chemical_formula_weight         305.21

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.4637(5)
_cell_length_b                   16.3279(7)
_cell_length_c                   6.8604(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.482(2)
_cell_angle_gamma                90
_cell_volume                     1148.64(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    146(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      146(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34305
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2636
_reflns_number_gt                2246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+0.3231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2636
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.73569(11) 0.36588(7) 0.60532(17) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.67479(11) 0.48070(7) 0.66586(17) 0.0161(2) Uani 1 1 d . . . . .
C3 C 0.65109(12) 0.75269(6) 0.70074(17) 0.0165(2) Uani 1 1 d . . . . .
C4 C 0.77107(12) 0.84771(7) 0.65698(17) 0.0186(2) Uani 1 1 d . . . . .
N1 N 0.73930(10) 0.27759(6) 0.58290(16) 0.0216(2) Uani 1 1 d . . . . .
N2 N 0.82883(10) 0.41162(6) 0.56244(16) 0.0202(2) Uani 1 1 d . . . . .
N3 N 0.63695(10) 0.40298(6) 0.67017(15) 0.0171(2) Uani 1 1 d . . . . .
N4 N 0.78792(9) 0.48729(6) 0.60330(15) 0.0186(2) Uani 1 1 d . . . . .
H4 H 0.829026 0.533422 0.590774 0.022 Uiso 1 1 calc R U . . .
N5 N 0.60625(10) 0.54697(6) 0.71442(15) 0.0184(2) Uani 1 1 d . . . . .
H5 H 0.533804 0.541804 0.760096 0.022 Uiso 1 1 calc R U . . .
N6 N 0.65792(10) 0.61948(6) 0.68701(14) 0.0174(2) Uani 1 1 d . . . . .
N7 N 0.58976(10) 0.67874(6) 0.72740(15) 0.0183(2) Uani 1 1 d . . . . .
N8 N 0.59184(10) 0.82414(6) 0.72312(15) 0.0182(2) Uani 1 1 d . . . . .
H8 H 0.513908 0.829049 0.751894 0.022 Uiso 1 1 calc R U . . .
N9 N 0.66932(10) 0.88712(6) 0.69501(15) 0.0199(2) Uani 1 1 d . . . . .
N10 N 0.76790(10) 0.76558(6) 0.65723(14) 0.0176(2) Uani 1 1 d . . . . .
N11 N 0.88133(10) 0.89362(6) 0.61330(17) 0.0240(2) Uani 1 1 d . . . . .
O1 O 0.64701(10) 0.23915(5) 0.62353(16) 0.0297(2) Uani 1 1 d . . . . .
O2 O 0.83147(10) 0.24764(5) 0.52497(17) 0.0339(3) Uani 1 1 d . . . A 1
O3 O 0.87349(10) 0.96869(6) 0.61812(18) 0.0396(3) Uani 1 1 d . . . . .
O4 O 0.97216(10) 0.85482(6) 0.57620(16) 0.0338(2) Uani 1 1 d . . . B 1
O5 O 0.38511(10) 0.56033(5) 0.85590(17) 0.0323(2) Uani 1 1 d . . . . .
O6 O 0.92472(9) 0.62309(5) 0.56473(15) 0.0261(2) Uani 1 1 d . . . . .
H5A H 0.351390 0.606886 0.869682 0.039 Uiso 1 1 d R U . . .
H6A H 0.899400 0.668746 0.603002 0.039 Uiso 1 1 d R U . . .
H5B H 0.325650 0.523486 0.842952 0.039 Uiso 1 1 d R U . . .
H6B H 1.003810 0.623206 0.551642 0.039 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.3071(15) . ?
C1 N3 1.3473(14) . ?
C1 N1 1.4510(14) . ?
C2 N3 1.3314(14) . ?
C2 N4 1.3414(14) . ?
C2 N5 1.3752(14) . ?
C3 N10 1.3314(16) . ?
C3 N8 1.3442(14) . ?
C3 N7 1.3964(14) . ?
C4 N9 1.3138(15) . ?
C4 N10 1.3415(14) . ?
C4 N11 1.4562(15) . ?
N1 O2 1.2166(14) . ?
N1 O1 1.2294(14) . ?
N2 N4 1.3551(13) . ?
N5 N6 1.3305(13) . ?
N6 N7 1.2650(13) . ?
N8 N9 1.3469(13) . ?
N11 O4 1.2107(14) . ?
N11 O3 1.2294(14) . ?

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
N2 C1 N3 118.20(10) . . ?
N2 C1 N1 120.50(10) . . ?
N3 C1 N1 121.30(10) . . ?
N3 C2 N4 111.64(10) . . ?
N3 C2 N5 124.94(10) . . ?
N4 C2 N5 123.40(10) . . ?
N10 C3 N8 110.69(10) . . ?
N10 C3 N7 129.23(10) . . ?
N8 C3 N7 120.07(10) . . ?
N9 C4 N10 117.91(11) . . ?
N9 C4 N11 119.69(10) . . ?
N10 C4 N11 122.39(10) . . ?
O2 N1 O1 125.34(10) . . ?
O2 N1 C1 118.24(10) . . ?
O1 N1 C1 116.42(10) . . ?
C1 N2 N4 101.18(9) . . ?
C2 N3 C1 99.80(9) . . ?
C2 N4 N2 109.17(9) . . ?
N6 N5 C2 114.81(9) . . ?
N7 N6 N5 112.77(10) . . ?
N6 N7 C3 109.81(10) . . ?
C3 N8 N9 109.99(10) . . ?
C4 N9 N8 100.91(9) . . ?
C3 N10 C4 100.51(9) . . ?
O4 N11 O3 125.93(11) . . ?
O4 N11 C4 117.46(10) . . ?
O3 N11 C4 116.61(10) . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2225842'
loop_
_audit_author_name
_audit_author_address
'Bo Wu'
;Southwest university of science and technology
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-03-17 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H12 K6 N22 O14, H2 O'
_chemical_formula_sum            'C8 H14 K6 N22 O15'
_chemical_formula_weight         893.01
_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 0.0137 0.0067 '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 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.0707(5)
_cell_length_b                   7.3415(3)
_cell_length_c                   18.2512(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.260(2)
_cell_angle_gamma                90
_cell_volume                     1552.67(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5972
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.876
_cell_measurement_theta_min      3.318
_shelx_estimated_absorpt_T_max   0.527
_shelx_estimated_absorpt_T_min   0.429
_exptl_absorpt_coefficient_mu    5.652
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1821 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.6703.
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    1.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12463
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.933
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_target            Mo
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2506
_reflns_number_total             3165
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.044
_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)+(0.0639P)²+2.7858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups, H9 of O9
 At 1.2 times of:
  H7 of O7
2. Restrained distances
 K2-O6A \\sim K2-O6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6A \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 K2, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 K2, O6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(K3A)=1-FVAR(1)
 Sof(K3)=FVAR(1)
 Sof(O6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(2)
 Sof(O6)=Sof(H6A)=Sof(H6B)=FVAR(2)
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5)
6.a Riding coordinates:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7), O8(H8A,H8B), O9(H9), O6A(H6AA,H6AB)
;
_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
K1 K 0.70225(6) 0.50102(10) 0.40965(4) 0.0288(2) Uani 1 1 d . . . . .
K2 K 0.26522(6) -0.01069(10) 0.54711(4) 0.0292(2) Uani 1 1 d D . . . .
K3 K 0.7980(6) 0.8812(5) 0.21804(16) 0.0288(11) Uani 0.455(16) 1 d . . P A 1
K3A K 0.8444(7) 0.9428(13) 0.22110(19) 0.052(2) Uani 0.545(16) 1 d . . P A 2
O1 O 0.4586(2) 0.1936(4) 0.36284(14) 0.0406(7) Uani 1 1 d . . . . .
O2 O 0.3255(2) 0.0934(3) 0.41235(14) 0.0330(6) Uani 1 1 d . . . . .
O3 O 0.9032(2) 0.8505(4) 0.37094(13) 0.0343(6) Uani 1 1 d . . . . .
O4 O 1.0886(2) 0.8961(3) 0.41297(14) 0.0318(6) Uani 1 1 d . . . . .
O5 O 0.7443(3) 0.4589(6) 0.27429(17) 0.0612(10) Uani 1 1 d . . . . .
H5A H 0.696162 0.471778 0.229165 0.092 Uiso 1 1 d R U . A 2
H5B H 0.783852 0.361988 0.270555 0.092 Uiso 1 1 d R U . A 2
O6 O 0.3151(4) -0.0889(10) 0.6980(2) 0.0525(16) Uani 0.888(17) 1 d D U P B 1
H6A H 0.319557 -0.199221 0.715934 0.079 Uiso 0.888(17) 1 d R U P B 1
H6B H 0.383577 -0.043441 0.717574 0.079 Uiso 0.888(17) 1 d R U P B 1
O7 O 1.000000 0.6585(5) 0.250000 0.0349(8) Uani 1 2 d S T P . .
H7 H 1.037290 0.591319 0.286920 0.042 Uiso 1 1 d R U . A .
O8 O 0.9513(5) 1.1606(7) 0.2491(3) 0.0450(16) Uani 0.5 1 d . . P . .
H8A H 0.950441 1.211389 0.291965 0.068 Uiso 0.5 1 d R U P A .
H8B H 0.930001 1.246679 0.215295 0.068 Uiso 0.5 1 d R U P . .
N1 N 0.5903(2) 0.3065(4) 0.50124(15) 0.0243(6) Uani 1 1 d . . . . .
N2 N 0.4457(2) 0.2223(4) 0.55133(15) 0.0254(6) Uani 1 1 d . . . . .
N3 N 0.5324(2) 0.2962(4) 0.60914(16) 0.0263(6) Uani 1 1 d . . . . .
N4 N 0.4192(2) 0.1702(4) 0.41734(16) 0.0271(6) Uani 1 1 d . . . . .
N5 N 0.7178(3) 0.4206(4) 0.62173(16) 0.0297(7) Uani 1 1 d . . . . .
N6 N 0.7775(2) 0.4926(4) 0.57978(15) 0.0234(6) Uani 1 1 d . . . . .
N7 N 0.8774(2) 0.5526(4) 0.62068(15) 0.0261(6) Uani 1 1 d . . . . .
N8 N 0.8963(2) 0.6945(4) 0.50275(15) 0.0224(6) Uani 1 1 d . . . . .
N9 N 1.0520(2) 0.6666(4) 0.60608(15) 0.0242(6) Uani 1 1 d . . . . .
N10 N 1.0892(2) 0.7474(4) 0.54958(15) 0.0241(6) Uani 1 1 d . . . . .
N11 N 0.9959(2) 0.8395(4) 0.42092(15) 0.0248(6) Uani 1 1 d . . . . .
C1 C 0.4856(3) 0.2349(5) 0.49083(18) 0.0238(7) Uani 1 1 d . . . . .
C2 C 0.6158(3) 0.3444(5) 0.57658(18) 0.0241(7) Uani 1 1 d . . . . .
C3 C 0.9388(3) 0.6363(4) 0.57558(18) 0.0214(7) Uani 1 1 d . . . . .
C4 C 0.9945(3) 0.7586(4) 0.49169(17) 0.0213(7) Uani 1 1 d . . . . .
O9 O 0.500000 0.1572(7) 0.750000 0.0650(14) Uani 1 2 d S T P . .
H9 H 0.508880 0.229709 0.714380 0.097 Uiso 1 1 d R U . . .
O6A O 0.349(4) -0.168(7) 0.6871(17) 0.056(5) Uani 0.112(17) 1 d D U P B 2
H6AA H 0.334274 -0.270869 0.706535 0.084 Uiso 0.112(17) 1 d R U P B 2
H6AB H 0.422264 -0.173219 0.690925 0.084 Uiso 0.112(17) 1 d R U P B 2


_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
K1 K2 3.8215(11) 3_666 ?
K1 K2 3.6826(11) 3_656 ?
K1 O5 2.676(3) . ?
K1 N1 2.815(3) . ?
K1 N2 2.922(3) 3_666 ?
K1 N3 3.133(3) 3_666 ?
K1 N6 2.982(3) . ?
K1 N8 2.857(3) . ?
K1 N9 3.298(3) 3_766 ?
K1 N10 3.028(3) 3_766 ?
K1 O6A 2.97(5) 3_656 ?
K1 H6AA 2.65(5) 3_656 ?
K2 K3 4.657(5) 3_666 ?
K2 K3A 4.712(3) 2_645 ?
K2 O2 2.857(3) . ?
K2 O3 3.075(3) 3_666 ?
K2 O4 2.843(3) 1_445 ?
K2 O6 2.710(3) . ?
K2 H6B 3.0478 . ?
K2 N1 3.066(3) 3_656 ?
K2 N2 2.754(3) . ?
K2 N8 3.003(3) 3_666 ?
K2 N10 2.779(3) 1_445 ?
K2 O6A 2.728(17) . ?
K2 H6AB 3.0200 . ?
K3 O2 2.886(4) 2_665 ?
K3 O3 2.732(3) . ?
K3 O4 3.072(7) 2_755 ?
K3 O5 3.385(7) . ?
K3 O6 2.777(9) 3_666 ?
K3 H6B 3.008(9) 3_666 ?
K3 O7 2.857(5) . ?
K3 H7 2.931(5) 2_755 ?
K3 O8 2.714(9) . ?
K3 N5 2.825(5) 4_565 ?
K3 C2 3.326(5) 4_565 ?
K3A O2 2.926(4) 2_665 ?
K3A O3 2.712(3) . ?
K3A O4 2.805(3) 2_755 ?
K3A O7 2.758(4) . ?
K3A H7 2.973(6) 2_755 ?
K3A O8 2.029(14) . ?
K3A H8A 2.5047 . ?
K3A H8B 2.4736 . ?
K3A N5 3.345(12) 4_565 ?
O1 N4 1.229(4) . ?
O2 N4 1.245(4) . ?
O3 N11 1.233(4) . ?
O4 N11 1.239(4) . ?
O5 H5A 0.8701 . ?
O5 H5B 0.8702 . ?
O6 H6A 0.8701 . ?
O6 H6B 0.8700 . ?
O7 H7 0.8546 . ?
O7 H7 0.8546 2_755 ?
O8 H8A 0.8702 . ?
O8 H8B 0.8698 . ?
N1 C1 1.332(4) . ?
N1 C2 1.351(4) . ?
N2 N3 1.373(4) . ?
N2 C1 1.326(4) . ?
N3 C2 1.352(4) . ?
N4 C1 1.437(4) . ?
N5 N6 1.301(4) . ?
N5 C2 1.392(4) . ?
N6 N7 1.305(4) . ?
N7 C3 1.395(4) . ?
N8 C3 1.353(4) . ?
N8 C4 1.342(4) . ?
N9 N10 1.370(4) . ?
N9 C3 1.341(4) . ?
N10 C4 1.324(4) . ?
N11 C4 1.426(4) . ?
O9 H9 0.8700 . ?
O9 H9 0.8700 2_656 ?
O6A H6AA 0.8700 . ?
O6A H6AB 0.8701 . ?

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
K2 K1 K2 156.10(3) 3_656 3_666 ?
K2 K1 H6AA 62.1(6) 3_656 3_656 ?
K2 K1 H6AA 140.7(6) 3_666 3_656 ?
O5 K1 K2 92.78(9) . 3_656 ?
O5 K1 K2 105.58(9) . 3_666 ?
O5 K1 N1 137.43(11) . . ?
O5 K1 N2 126.33(10) . 3_666 ?
O5 K1 N3 110.69(9) . 3_666 ?
O5 K1 N6 151.39(9) . . ?
O5 K1 N8 105.71(9) . . ?
O5 K1 N9 57.90(9) . 3_766 ?
O5 K1 N10 78.33(9) . 3_766 ?
O5 K1 O6A 54.5(6) . 3_656 ?
O5 K1 H6AA 38.7(7) . 3_656 ?
N1 K1 K2 54.34(6) . 3_656 ?
N1 K1 K2 114.38(6) . 3_666 ?
N1 K1 N2 77.29(8) . 3_666 ?
N1 K1 N3 74.72(8) . 3_666 ?
N1 K1 N6 55.11(8) . . ?
N1 K1 N8 110.42(8) . . ?
N1 K1 N9 117.10(8) . 3_766 ?
N1 K1 N10 93.03(8) . 3_766 ?
N1 K1 O6A 83.2(7) . 3_656 ?
N1 K1 H6AA 98.7(7) . 3_656 ?
N2 K1 K2 131.54(6) 3_666 3_656 ?
N2 K1 K2 45.85(6) 3_666 3_666 ?
N2 K1 N3 25.90(7) 3_666 3_666 ?
N2 K1 N6 77.84(8) 3_666 . ?
N2 K1 N9 155.10(8) 3_666 3_766 ?
N2 K1 N10 151.87(8) 3_666 3_766 ?
N2 K1 O6A 132.5(10) 3_666 3_656 ?
N2 K1 H6AA 131.5(10) 3_666 3_656 ?
N3 K1 K2 121.80(6) 3_666 3_656 ?
N3 K1 K2 66.10(5) 3_666 3_666 ?
N3 K1 N9 167.35(7) 3_666 3_766 ?
N3 K1 H6AA 105.8(11) 3_666 3_656 ?
N6 K1 K2 76.91(6) . 3_656 ?
N6 K1 K2 79.72(6) . 3_666 ?
N6 K1 N3 97.25(8) . 3_666 ?
N6 K1 N9 93.66(7) . 3_766 ?
N6 K1 N10 75.04(8) . 3_766 ?
N6 K1 H6AA 138.9(6) . 3_656 ?
N8 K1 K2 50.99(6) . 3_666 ?
N8 K1 K2 109.77(6) . 3_656 ?
N8 K1 N2 87.97(8) . 3_666 ?
N8 K1 N3 113.22(8) . 3_666 ?
N8 K1 N6 55.33(7) . . ?
N8 K1 N9 68.27(7) . 3_766 ?
N8 K1 N10 70.53(8) . 3_766 ?
N8 K1 O6A 139.5(10) . 3_656 ?
N8 K1 H6AA 135.9(11) . 3_656 ?
N9 K1 K2 67.00(5) 3_766 3_656 ?
N9 K1 K2 109.91(5) 3_766 3_666 ?
N9 K1 H6AA 69.2(11) 3_766 3_656 ?
N10 K1 K2 120.57(6) 3_766 3_666 ?
N10 K1 K2 47.72(5) 3_766 3_656 ?
N10 K1 N3 167.75(8) 3_766 3_666 ?
N10 K1 N9 24.53(7) 3_766 3_766 ?
N10 K1 H6AA 75.7(10) 3_766 3_656 ?
O6A K1 N6 123.6(4) 3_656 . ?
K1 K2 K3 69.14(6) 3_666 3_666 ?
K1 K2 K3A 105.56(12) 3_666 2_645 ?
K1 K2 H6B 82.8 3_666 . ?
K1 K2 H6AB 101.8 3_666 . ?
K3 K2 K3A 154.19(19) 3_666 2_645 ?
K3 K2 H6B 39.4 3_666 . ?
K3A K2 H6AB 143.1 2_645 . ?
O2 K2 K1 83.08(5) . 3_666 ?
O2 K2 K3 152.17(9) . 3_666 ?
O2 K2 K3A 35.93(6) . 2_645 ?
O2 K2 O3 132.73(8) . 3_666 ?
O2 K2 H6B 137.8 . . ?
O2 K2 N1 68.86(8) . 3_656 ?
O2 K2 N8 80.35(7) . 3_666 ?
O2 K2 H6AB 127.2 . . ?
O3 K2 K1 64.45(5) 3_666 3_666 ?
O3 K2 K3 34.24(8) 3_666 3_666 ?
O3 K2 K3A 120.10(15) 3_666 2_645 ?
O3 K2 H6B 73.6 3_666 . ?
O3 K2 H6AB 93.9 3_666 . ?
O4 K2 K1 114.98(6) 1_445 3_666 ?
O4 K2 K3 124.40(10) 1_445 3_666 ?
O4 K2 K3A 33.21(7) 1_445 2_645 ?
O4 K2 O2 68.49(7) 1_445 . ?
O4 K2 O3 94.15(7) 1_445 3_666 ?
O4 K2 H6B 152.1 1_445 . ?
O4 K2 N1 86.08(8) 1_445 3_656 ?
O4 K2 N8 70.03(8) 1_445 3_666 ?
O4 K2 H6AB 142.2 1_445 . ?
O6 K2 K1 90.96(16) . 3_666 ?
O6 K2 K3 32.35(17) . 3_666 ?
O6 K2 K3A 163.33(18) . 2_645 ?
O6 K2 O2 153.32(11) . . ?
O6 K2 O3 64.91(16) . 3_666 ?
O6 K2 O4 136.35(10) . 1_445 ?
O6 K2 H6B 16.0 . . ?
O6 K2 N1 99.20(18) . 3_656 ?
O6 K2 N2 98.87(11) . . ?
O6 K2 N8 114.34(18) . 3_666 ?
O6 K2 N10 78.56(11) . 1_445 ?
N1 K2 K1 135.99(6) 3_656 3_666 ?
N1 K2 K3 131.49(6) 3_656 3_666 ?
N1 K2 K3A 70.52(16) 3_656 2_645 ?
N1 K2 O3 156.60(8) 3_656 3_666 ?
N1 K2 H6B 95.5 3_656 . ?
N1 K2 H6AB 72.6 3_656 . ?
N2 K2 K1 49.56(6) . 3_666 ?
N2 K2 K3 100.35(11) . 3_666 ?
N2 K2 K3A 93.66(7) . 2_645 ?
N2 K2 O2 57.85(7) . . ?
N2 K2 O3 111.99(8) . 3_666 ?
N2 K2 O4 124.76(8) . 1_445 ?
N2 K2 H6B 83.1 . . ?
N2 K2 N1 86.49(8) . 3_656 ?
N2 K2 N8 88.27(8) . 3_666 ?
N2 K2 N10 177.24(9) . 1_445 ?
N2 K2 H6AB 85.5 . . ?
N8 K2 K1 47.65(5) 3_666 3_666 ?
N8 K2 K3 82.04(6) 3_666 3_666 ?
N8 K2 K3A 76.80(16) 3_666 2_645 ?
N8 K2 O3 52.44(7) 3_666 3_666 ?
N8 K2 H6B 116.7 3_666 . ?
N8 K2 N1 146.46(8) 3_666 3_656 ?
N8 K2 H6AB 139.9 3_666 . ?
N10 K2 K1 131.08(6) 1_445 3_666 ?
N10 K2 K3 78.03(10) 1_445 3_666 ?
N10 K2 K3A 88.68(6) 1_445 2_645 ?
N10 K2 O2 124.40(8) 1_445 . ?
N10 K2 O3 67.91(8) 1_445 3_666 ?
N10 K2 O4 57.85(7) 1_445 1_445 ?
N10 K2 H6B 94.3 1_445 . ?
N10 K2 N1 92.93(8) 1_445 3_656 ?
N10 K2 N8 93.69(8) 1_445 3_666 ?
N10 K2 H6AB 91.7 1_445 . ?
O6A K2 O2 143.4(12) . . ?
O6A K2 N2 98.9(8) . . ?
O6A K2 H6AB 16.4 . . ?
O2 K3 O4 65.07(12) 2_665 2_755 ?
O2 K3 O5 130.3(2) 2_665 . ?
O2 K3 H6B 81.02(14) 2_665 3_666 ?
O2 K3 H7 124.38(17) 2_665 2_755 ?
O2 K3 C2 63.40(10) 2_665 4_565 ?
O3 K3 O2 150.67(12) . 2_665 ?
O3 K3 O4 128.1(3) . 2_755 ?
O3 K3 O5 71.84(13) . . ?
O3 K3 O6 68.97(13) . 3_666 ?
O3 K3 H6B 79.32(15) . 3_666 ?
O3 K3 O7 67.56(10) . . ?
O3 K3 H7 81.16(10) . 2_755 ?
O3 K3 N5 123.44(16) . 4_565 ?
O3 K3 C2 140.2(2) . 4_565 ?
O4 K3 O5 115.70(10) 2_755 . ?
O4 K3 H6B 145.32(13) 2_755 3_666 ?
O4 K3 H7 63.12(13) 2_755 2_755 ?
O4 K3 C2 75.85(9) 2_755 4_565 ?
O5 K3 H6B 91.3(2) . 3_666 ?
O5 K3 H7 62.19(9) . 2_755 ?
O6 K3 O2 86.48(14) 3_666 2_665 ?
O6 K3 O4 143.63(19) 3_666 2_755 ?
O6 K3 O5 99.8(2) 3_666 . ?
O6 K3 H6B 16.69(6) 3_666 3_666 ?
O6 K3 O7 136.46(12) 3_666 . ?
O6 K3 H7 149.13(15) 3_666 2_755 ?
O6 K3 N5 129.7(3) 3_666 4_565 ?
O6 K3 C2 112.4(2) 3_666 4_565 ?
O7 K3 O2 133.8(2) . 2_665 ?
O7 K3 O4 68.80(15) . 2_755 ?
O7 K3 O5 68.84(10) . . ?
O7 K3 H6B 145.14(16) . 3_666 ?
O7 K3 H7 16.92(3) . 2_755 ?
O7 K3 C2 102.39(10) . 4_565 ?
H7 K3 H6B 151.0 2_755 3_666 ?
O8 K3 O2 85.89(19) . 2_665 ?
O8 K3 O3 75.79(17) . . ?
O8 K3 O4 73.1(2) . 2_755 ?
O8 K3 O5 143.72(18) . . ?
O8 K3 O6 83.22(17) . 3_666 ?
O8 K3 H6B 98.52(17) . 3_666 ?
O8 K3 O7 84.1(2) . . ?
O8 K3 H7 97.2(3) . 2_755 ?
O8 K3 N5 144.8(3) . 4_565 ?
O8 K3 C2 143.3(2) . 4_565 ?
N5 K3 O2 84.41(11) 4_565 2_665 ?
N5 K3 O4 72.15(11) 4_565 2_755 ?
N5 K3 O5 53.79(12) 4_565 . ?
N5 K3 H6B 113.2(3) 4_565 3_666 ?
N5 K3 O7 78.61(10) 4_565 . ?
N5 K3 H7 61.88(8) 4_565 2_755 ?
N5 K3 C2 24.47(9) 4_565 4_565 ?
C2 K3 O5 68.80(13) 4_565 . ?
C2 K3 H6B 96.0(2) 4_565 3_666 ?
C2 K3 H7 85.48(8) 4_565 2_755 ?
O2 K3A H7 121.4(2) 2_665 2_755 ?
O2 K3A H8A 105.7 2_665 . ?
O2 K3A H8B 80.0 2_665 . ?
O2 K3A N5 75.1(2) 2_665 4_565 ?
O3 K3A O2 149.13(19) . 2_665 ?
O3 K3A O4 142.30(12) . 2_755 ?
O3 K3A O7 69.28(8) . . ?
O3 K3A H7 80.74(12) . 2_755 ?
O3 K3A H8A 74.0 . . ?
O3 K3A H8B 105.9 . . ?
O3 K3A N5 107.4(3) . 4_565 ?
O4 K3A O2 68.04(9) 2_755 2_665 ?
O4 K3A H7 65.87(9) 2_755 2_755 ?
O4 K3A H8A 108.4 2_755 . ?
O4 K3A H8B 81.2 2_755 . ?
O4 K3A N5 68.24(19) 2_755 4_565 ?
O7 K3A O2 136.6(2) . 2_665 ?
O7 K3A O4 74.16(8) . 2_755 ?
O7 K3A H7 16.61(4) . 2_755 ?
O7 K3A H8A 105.9 . . ?
O7 K3A H8B 114.9 . . ?
O7 K3A N5 71.6(2) . 4_565 ?
O8 K3A O2 99.2(3) . 2_665 ?
O8 K3A O3 88.6(3) . . ?
O8 K3A O4 89.8(3) . 2_755 ?
O8 K3A O7 101.4(3) . . ?
O8 K3A H7 114.6(3) . 2_755 ?
O8 K3A H8A 18.6 . . ?
O8 K3A H8B 19.2 . . ?
O8 K3A N5 158.0(2) . 4_565 ?
H8A K3A H7 121.7 . 2_755 ?
H8A K3A H8B 32.1 . . ?
H8B K3A H7 124.6 . 2_755 ?
N5 K3A H7 55.52(18) 4_565 2_755 ?
N5 K3A H8A 176.2 4_565 . ?
N5 K3A H8B 146.0 4_565 . ?
K2 O2 K3 111.61(13) . 2_645 ?
K2 O2 K3A 109.12(9) . 2_645 ?
K3 O2 K3A 14.01(10) 2_645 2_645 ?
N4 O2 K2 120.2(2) . . ?
N4 O2 K3 123.6(2) . 2_645 ?
N4 O2 K3A 130.0(2) . 2_645 ?
K3 O3 K2 106.49(15) . 3_666 ?
N11 O3 K2 104.61(18) . 3_666 ?
N11 O3 K3 145.8(3) . . ?
N11 O3 K3A 133.6(3) . . ?
K2 O4 K3 106.78(11) 1_665 2_755 ?
N11 O4 K2 117.62(19) . 1_665 ?
N11 O4 K3 133.8(2) . 2_755 ?
N11 O4 K3A 129.3(2) . 2_755 ?
K1 O5 K3 106.04(14) . . ?
K1 O5 H5A 127.8 . . ?
K1 O5 H5B 114.6 . . ?
H5A O5 H5B 104.5 . . ?
K2 O6 K3 116.2(2) . 3_666 ?
K2 O6 H6A 123.6 . . ?
K2 O6 H6B 104.6 . . ?
K3 O6 H6A 106.9 3_666 . ?
K3 O6 H6B 96.9 3_666 . ?
H6A O6 H6B 104.5 . . ?
K3 O7 K3 110.2(3) 2_755 . ?
K3 O7 H7 136.3 . . ?
K3 O7 H7 136.25(11) 2_755 2_755 ?
K3 O7 H7 86.5 2_755 . ?
K3 O7 H7 86.47(8) . 2_755 ?
K3A O7 K3A 81.7(5) 2_755 . ?
K3A O7 H7 96.1 2_755 . ?
K3A O7 H7 140.2 . . ?
H7 O7 H7 109.5 . 2_755 ?
K3 O8 K3A 96.80(17) . 2_755 ?
K3 O8 H8A 109.4 . . ?
K3 O8 H8B 110.6 . . ?
K3A O8 H8A 107.2 2_755 . ?
K3A O8 H8A 113.4 . . ?
K3A O8 H8B 127.6 2_755 . ?
K3A O8 H8B 110.7 . . ?
H8A O8 H8B 104.5 . . ?
K1 N1 K2 77.42(7) . 3_656 ?
C1 N1 K1 135.2(2) . . ?
C1 N1 K2 105.8(2) . 3_656 ?
C1 N1 C2 99.4(3) . . ?
C2 N1 K1 119.3(2) . . ?
C2 N1 K2 116.9(2) . 3_656 ?
K2 N2 K1 84.59(8) . 3_666 ?
N3 N2 K1 85.67(18) . 3_666 ?
N3 N2 K2 133.93(19) . . ?
C1 N2 K1 123.0(2) . 3_666 ?
C1 N2 K2 119.3(2) . . ?
C1 N2 N3 103.7(3) . . ?
N2 N3 K1 68.43(17) . 3_666 ?
C2 N3 K1 126.1(2) . 3_666 ?
C2 N3 N2 105.5(3) . . ?
O1 N4 O2 123.7(3) . . ?
O1 N4 C1 117.9(3) . . ?
O2 N4 C1 118.4(3) . . ?
K3 N5 K3A 9.02(9) 4_566 4_566 ?
N6 N5 K3 122.3(3) . 4_566 ?
N6 N5 K3A 113.5(2) . 4_566 ?
N6 N5 C2 111.0(3) . . ?
C2 N5 K3 98.4(2) . 4_566 ?
C2 N5 K3A 101.2(2) . 4_566 ?
N5 N6 K1 124.3(2) . . ?
N5 N6 N7 112.1(3) . . ?
N7 N6 K1 123.51(19) . . ?
N6 N7 C3 111.7(3) . . ?
K1 N8 K2 81.36(7) . 3_666 ?
C3 N8 K1 116.7(2) . . ?
C3 N8 K2 125.3(2) . 3_666 ?
C4 N8 K1 134.1(2) . . ?
C4 N8 K2 102.1(2) . 3_666 ?
C4 N8 C3 98.6(3) . . ?
N10 N9 K1 66.64(16) . 3_766 ?
C3 N9 K1 137.6(2) . 3_766 ?
C3 N9 N10 105.7(3) . . ?
K2 N10 K1 78.58(7) 1_665 3_766 ?
N9 N10 K1 88.83(18) . 3_766 ?
N9 N10 K2 134.59(19) . 1_665 ?
C4 N10 K1 134.9(2) . 3_766 ?
C4 N10 K2 116.1(2) . 1_665 ?
C4 N10 N9 103.7(2) . . ?
O3 N11 O4 123.6(3) . . ?
O3 N11 C4 117.3(3) . . ?
O4 N11 C4 119.1(3) . . ?
N1 C1 N4 121.5(3) . . ?
N2 C1 N1 117.4(3) . . ?
N2 C1 N4 121.1(3) . . ?
N1 C2 K3 126.9(3) . 4_566 ?
N1 C2 N3 114.1(3) . . ?
N1 C2 N5 126.6(3) . . ?
N3 C2 K3 86.6(2) . 4_566 ?
N3 C2 N5 119.3(3) . . ?
N5 C2 K3 57.17(19) . 4_566 ?
N8 C3 N7 126.9(3) . . ?
N9 C3 N7 118.4(3) . . ?
N9 C3 N8 114.7(3) . . ?
N8 C4 K2 56.13(17) . 3_666 ?
N8 C4 N11 121.2(3) . . ?
N10 C4 K2 135.3(2) . 3_666 ?
N10 C4 N8 117.4(3) . . ?
N10 C4 N11 121.5(3) . . ?
N11 C4 K2 80.55(18) . 3_666 ?
H9 O9 H9 104.5 . 2_656 ?
K1 O6A H6AA 60.1 3_656 . ?
K1 O6A H6AB 93.0 3_656 . ?
K2 O6A K1 80.3(10) . 3_656 ?
K2 O6A H6AA 133.3 . . ?
K2 O6A H6AB 101.2 . . ?
H6AA O6A H6AB 104.5 . . ?

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
O5 H5A N5 0.87 2.20 2.853(4) 132.0 4_565 yes
O6 H6A O5 0.87 2.08 2.891(7) 154.1 3_656 yes
O6 H6B O9 0.87 2.01 2.821(6) 155.3 . yes
O7 H7 N7 0.85 2.01 2.865(3) 175.6 3_766 yes
O8 H8A N9 0.87 2.07 2.943(6) 179.8 3_776 yes
O9 H9 N3 0.87 2.08 2.893(3) 155.8 . yes
O6A H6AA O5 0.87 1.76 2.60(3) 159.7 3_656 yes
O6A H6AB O1 0.87 1.96 2.73(6) 146.7 3_656 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
K1 N1 C1 N2 -151.6(2) . . . . ?
K1 N1 C1 N4 29.6(5) . . . . ?
K1 N1 C2 K3 -98.0(3) . . . 4_566 ?
K1 N1 C2 N3 157.3(2) . . . . ?
K1 N1 C2 N5 -24.6(5) . . . . ?
K1 N2 N3 C2 -123.2(2) 3_666 . . . ?
K1 N2 C1 N1 94.7(3) 3_666 . . . ?
K1 N2 C1 N4 -86.5(3) 3_666 . . . ?
K1 N3 C2 K3 156.19(18) 3_666 . . 4_566 ?
K1 N3 C2 N1 -74.6(4) 3_666 . . . ?
K1 N3 C2 N5 107.2(3) 3_666 . . . ?
K1 N6 N7 C3 5.8(4) . . . . ?
K1 N8 C3 N7 -29.7(4) . . . . ?
K1 N8 C3 N9 151.3(2) . . . . ?
K1 N8 C4 K2 89.6(2) . . . 3_666 ?
K1 N8 C4 N10 -142.3(3) . . . . ?
K1 N8 C4 N11 39.2(5) . . . . ?
K1 N9 N10 K2 -72.6(2) 3_766 . . 1_665 ?
K1 N9 N10 C4 136.2(2) 3_766 . . . ?
K1 N9 C3 N7 107.2(3) 3_766 . . . ?
K1 N9 C3 N8 -73.7(4) 3_766 . . . ?
K1 N10 C4 K2 170.85(11) 3_766 . . 3_666 ?
K1 N10 C4 N8 102.5(3) 3_766 . . . ?
K1 N10 C4 N11 -79.0(4) 3_766 . . . ?
K2 O2 N4 O1 168.4(3) . . . . ?
K2 O2 N4 C1 -11.4(4) . . . . ?
K2 O3 N11 O4 -131.1(3) 3_666 . . . ?
K2 O3 N11 C4 48.1(3) 3_666 . . . ?
K2 O4 N11 O3 155.5(2) 1_665 . . . ?
K2 O4 N11 C4 -23.7(4) 1_665 . . . ?
K2 N1 C1 N2 120.5(3) 3_656 . . . ?
K2 N1 C1 N4 -58.3(3) 3_656 . . . ?
K2 N1 C2 K3 -7.7(3) 3_656 . . 4_566 ?
K2 N1 C2 N3 -112.4(3) 3_656 . . . ?
K2 N1 C2 N5 65.6(4) 3_656 . . . ?
K2 N2 N3 K1 -78.2(2) . . . 3_666 ?
K2 N2 N3 C2 158.6(2) . . . . ?
K2 N2 C1 N1 -161.8(2) . . . . ?
K2 N2 C1 N4 17.0(4) . . . . ?
K2 N8 C3 N7 68.9(4) 3_666 . . . ?
K2 N8 C3 N9 -110.1(3) 3_666 . . . ?
K2 N8 C4 N10 128.1(3) 3_666 . . . ?
K2 N8 C4 N11 -50.4(3) 3_666 . . . ?
K2 N10 C4 K2 -88.9(3) 1_665 . . 3_666 ?
K2 N10 C4 N8 -157.3(2) 1_665 . . . ?
K2 N10 C4 N11 21.2(4) 1_665 . . . ?
K3 O2 N4 O1 14.3(5) 2_645 . . . ?
K3 O2 N4 C1 -165.5(2) 2_645 . . . ?
K3 O3 N11 O4 23.7(6) . . . . ?
K3 O3 N11 C4 -157.1(3) . . . . ?
K3 O4 N11 O3 -42.0(5) 2_755 . . . ?
K3 O4 N11 C4 138.8(3) 2_755 . . . ?
K3 N5 N6 K1 116.7(2) 4_566 . . . ?
K3 N5 N6 N7 -59.9(3) 4_566 . . . ?
K3 N5 C2 N1 -114.2(4) 4_566 . . . ?
K3 N5 C2 N3 63.7(4) 4_566 . . . ?
K3A O2 N4 O1 -1.3(6) 2_645 . . . ?
K3A O2 N4 C1 178.9(4) 2_645 . . . ?
K3A O3 N11 O4 10.2(6) . . . . ?
K3A O3 N11 C4 -170.6(3) . . . . ?
K3A O4 N11 O3 -25.8(6) 2_755 . . . ?
K3A O4 N11 C4 155.0(4) 2_755 . . . ?
K3A N5 N6 K1 114.66(18) 4_566 . . . ?
K3A N5 N6 N7 -61.9(3) 4_566 . . . ?
K3A N5 C2 N1 -105.5(4) 4_566 . . . ?
K3A N5 C2 N3 72.4(3) 4_566 . . . ?
O1 N4 C1 N1 -4.6(5) . . . . ?
O1 N4 C1 N2 176.6(3) . . . . ?
O2 N4 C1 N1 175.2(3) . . . . ?
O2 N4 C1 N2 -3.6(5) . . . . ?
O3 N11 C4 K2 -39.4(3) . . . 3_666 ?
O3 N11 C4 N8 1.1(5) . . . . ?
O3 N11 C4 N10 -177.4(3) . . . . ?
O4 N11 C4 K2 139.9(3) . . . 3_666 ?
O4 N11 C4 N8 -179.7(3) . . . . ?
O4 N11 C4 N10 1.9(5) . . . . ?
N2 N3 C2 K3 -129.5(2) . . . 4_566 ?
N2 N3 C2 N1 -0.3(4) . . . . ?
N2 N3 C2 N5 -178.5(3) . . . . ?
N3 N2 C1 N1 0.9(4) . . . . ?
N3 N2 C1 N4 179.7(3) . . . . ?
N5 N6 N7 C3 -177.5(3) . . . . ?
N6 N5 C2 K3 129.5(3) . . . 4_566 ?
N6 N5 C2 N1 15.2(5) . . . . ?
N6 N5 C2 N3 -166.8(3) . . . . ?
N6 N7 C3 N8 16.2(5) . . . . ?
N6 N7 C3 N9 -164.8(3) . . . . ?
N9 N10 C4 K2 68.6(3) . . . 3_666 ?
N9 N10 C4 N8 0.2(4) . . . . ?
N9 N10 C4 N11 178.8(3) . . . . ?
N10 N9 C3 N7 179.5(3) . . . . ?
N10 N9 C3 N8 -1.4(4) . . . . ?
C1 N1 C2 K3 105.5(3) . . . 4_566 ?
C1 N1 C2 N3 0.8(4) . . . . ?
C1 N1 C2 N5 178.8(4) . . . . ?
C1 N2 N3 K1 122.9(2) . . . 3_666 ?
C1 N2 N3 C2 -0.3(4) . . . . ?
C2 N1 C1 N2 -1.1(4) . . . . ?
C2 N1 C1 N4 -179.9(3) . . . . ?
C2 N5 N6 K1 1.4(4) . . . . ?
C2 N5 N6 N7 -175.1(3) . . . . ?
C3 N8 C4 K2 -129.0(2) . . . 3_666 ?
C3 N8 C4 N10 -1.0(4) . . . . ?
C3 N8 C4 N11 -179.5(3) . . . . ?
C3 N9 N10 K1 -135.6(2) . . . 3_766 ?
C3 N9 N10 K2 151.8(2) . . . 1_665 ?
C3 N9 N10 C4 0.6(3) . . . . ?
C4 N8 C3 N7 -179.6(3) . . . . ?
C4 N8 C3 N9 1.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
