# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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 1958689'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;College of Chemistry and Environmental Science, Hebei University
China
;
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT109_1                   
;
PROBLEM: Twinning Matrix is inverted Laue group operation          ? Check
RESPONSE: Rhombohedral obverse/reverse twinning on hexagonal axes 
;
_vrf_PLAT780_1                   
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: This problem is caused by the free water molecules and the disorder NO2 groups. The structure does from a properly connected set, and no symmetry operations are needed to get atoms in a bonding position.
;
# Added during the CSD deposition process: Sunday 09 February 2020 02:00 AM
# end Validation Reply Form

_audit_creation_date             2020-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;

_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C2 H76 B48 K30 N4 Na2 O136)'
_chemical_formula_sum            'C H38 B24 K15 N2 Na O68'
_chemical_formula_weight         2035.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   11.1399(9)
_cell_length_b                   11.1399(9)
_cell_length_c                   30.495(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3277.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0556 before and 0.0504 after correction. The Ratio of minimum to maximum transmission is 0.9275. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            23200
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         0.668
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2295
_reflns_number_total             2576
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.147
_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)+(0.0446P)²+1.1916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.61(7)
 0.39(7)
2. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
3. Restrained distances
 O13-H13 = O5-H5 = O12-H12 = O8-H8 = O1-H1 = O9-H9 = O10-H10
 0.88 with sigma of 0.02
 N1-O17
 1.15 with sigma of 0.02
 O16-O17
 2.05 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
5. Others
 Sof(O16)=0.33333*(1-FVAR(2))
 Sof(O17)=0.3333*(1-FVAR(2))
 Sof(O14)=Sof(O15)=0.33333*FVAR(2)
 Fixed Sof: O10(0.16667) H10(0.33333)
;
_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 0.60149(10) 0.81942(11) 0.52173(3) 0.0299(2) Uani 1 1 d . . . . .
K2 K 0.81168(13) 0.74010(14) 0.250000 0.0260(3) Uani 1 2 d S T P . .
K3 K 0.92222(10) 0.49101(10) 0.31173(3) 0.0280(2) Uani 1 1 d . . . . .
Na1 Na 1.000000 1.000000 0.500000 0.0169(7) Uani 1 6 d S T P . .
B1 B 0.5107(4) 0.5933(5) 0.42385(14) 0.0184(8) Uani 1 1 d . . . . .
B2 B 0.7303(4) 0.8109(4) 0.42353(12) 0.0147(8) Uani 1 1 d . . . . .
B3 B 0.5996(4) 0.7389(4) 0.35756(13) 0.0146(8) Uani 1 1 d . . . . .
B4 B 0.8163(4) 0.7373(5) 0.36035(14) 0.0183(8) Uani 1 1 d . . . . .
C1 C 0.666667 0.333333 0.250000 0.0182(18) Uani 1 6 d S T P . .
N1 N 0.333333 0.666667 0.5998(2) 0.0397(17) Uani 1 3 d DS T P . .
O1 O 0.4071(3) 0.4787(3) 0.44497(9) 0.0289(7) Uani 1 1 d D U . . .
H1 H 0.334(4) 0.445(5) 0.4273(14) 0.035 Uiso 1 1 d DR . . . .
O2 O 0.6226(3) 0.6875(3) 0.44746(8) 0.0184(5) Uani 1 1 d . . . . .
O3 O 0.6662(2) 0.8503(3) 0.38929(7) 0.0149(5) Uani 1 1 d . . . . .
O4 O 0.4968(3) 0.6093(3) 0.37980(8) 0.0197(6) Uani 1 1 d . . . . .
O5 O 0.5292(3) 0.7720(3) 0.32328(8) 0.0194(6) Uani 1 1 d D . . . .
H5 H 0.469(4) 0.789(5) 0.3352(14) 0.023 Uiso 1 1 d DR . . . .
O6 O 0.8303(3) 0.7742(3) 0.40382(8) 0.0194(5) Uani 1 1 d . . . . .
O7 O 0.7050(3) 0.7147(3) 0.33587(7) 0.0179(5) Uani 1 1 d . . . . .
O8 O 0.9193(3) 0.7240(4) 0.34003(9) 0.0294(7) Uani 1 1 d D . . . .
H8 H 0.995(4) 0.747(5) 0.3537(15) 0.035 Uiso 1 1 d DR . . . .
O9 O 1.0674(5) 0.7690(5) 0.250000 0.0326(10) Uani 1 2 d DS T P . .
H9 H 1.117(5) 0.769(5) 0.2732(13) 0.039 Uiso 1 1 d DR . . . .
O10 O 1.000000 1.000000 0.2076(5) 0.060(4) Uani 0.5 3 d DS T P . .
H10 H 1.02(3) 1.077(11) 0.222(5) 0.072 Uiso 0.3333 1 d DR . . . .
O11 O 0.7177(5) 0.4660(4) 0.250000 0.0260(9) Uani 1 2 d S T P . .
O12 O 0.4894(5) 0.6090(4) 0.250000 0.0318(10) Uani 1 2 d DS T P . .
H12 H 0.512(5) 0.675(4) 0.2687(13) 0.038 Uiso 1 1 d DR . . . .
O13 O 0.8029(3) 0.9231(3) 0.45473(8) 0.0170(5) Uani 1 1 d D . . . .
H13 H 0.847(4) 1.003(3) 0.4427(13) 0.020 Uiso 1 1 d DR . . . .
O14 O 0.333333 0.666667 0.5587(2) 0.044(2) Uani 0.804(13) 3 d S T P A 1
O15 O 0.4374(18) 0.705(2) 0.6188(5) 0.065(5) Uani 0.268(4) 1 d . U . A 1
O16 O 0.333333 0.666667 0.6411(9) 0.040(5) Uani 0.196(13) 3 d DS TU P A 2
O17 O 0.390(9) 0.778(4) 0.5849(16) 0.09(3) Uani 0.065(4) 1 d D U . A 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 B2 3.396(4) 7_556 ?
K1 O1 3.033(3) 9_666 ?
K1 O1 2.973(3) 2_665 ?
K1 O2 2.951(3) 7_556 ?
K1 O2 2.773(3) . ?
K1 O6 2.939(3) 7_556 ?
K1 O13 2.820(3) . ?
K1 O13 3.076(3) 8_676 ?
K1 O14 2.830(3) . ?
K1 O15 3.377(17) . ?
K1 O17 2.89(8) . ?
K1 O17 3.04(9) 3_565 ?
K2 K3 3.8926(15) 5_655 ?
K2 B4 3.366(4) 4 ?
K2 O7 2.830(2) 4 ?
K2 O7 2.830(2) . ?
K2 O8 3.037(3) . ?
K2 O8 3.037(3) 4 ?
K2 O9 2.702(5) . ?
K2 O9 2.955(5) 3_675 ?
K2 O10 2.895(6) 4 ?
K2 O10 2.895(6) . ?
K2 H10 2.13(15) 5_765 ?
K2 H10 2.13(15) 2_765 ?
K2 H10 2.8(2) 3_675 ?
K2 O11 2.688(4) . ?
K2 O12 3.128(5) . ?
K3 C1 3.1199(9) . ?
K3 O4 2.921(3) 3_665 ?
K3 O5 3.228(3) 2_765 ?
K3 O7 2.896(3) 3_665 ?
K3 O8 2.750(3) . ?
K3 H8 2.85(5) . ?
K3 O9 3.278(4) . ?
K3 H9 3.00(5) . ?
K3 O11 2.864(4) 3_665 ?
K3 O11 2.859(4) . ?
K3 O12 2.819(3) 3_665 ?
K3 O15 3.016(17) 8_666 ?
K3 O15 3.044(18) 7_556 ?
K3 O16 2.873(14) 7_556 ?
Na1 O13 2.362(2) 8_676 ?
Na1 O13 2.362(2) 7_556 ?
Na1 O13 2.362(2) 3_675 ?
Na1 O13 2.362(2) 2_765 ?
Na1 O13 2.362(2) . ?
Na1 O13 2.362(2) 9_766 ?
Na1 H13 2.46(4) . ?
B1 O1 1.379(5) . ?
B1 O2 1.366(5) . ?
B1 O4 1.374(5) . ?
B2 O2 1.488(5) . ?
B2 O3 1.452(5) . ?
B2 O6 1.492(5) . ?
B2 O13 1.452(5) . ?
B3 O3 1.451(5) . ?
B3 O4 1.484(5) . ?
B3 O5 1.460(5) . ?
B3 O7 1.486(5) . ?
B4 O6 1.373(5) . ?
B4 O7 1.358(5) . ?
B4 O8 1.377(5) . ?
C1 O11 1.291(4) 2_655 ?
C1 O11 1.291(4) . ?
C1 O11 1.291(4) 3_665 ?
N1 O14 1.253(9) . ?
N1 O15 1.170(15) 2_665 ?
N1 O15 1.170(15) 3_565 ?
N1 O15 1.170(15) . ?
N1 O16 1.26(3) . ?
N1 O17 1.17(3) . ?
N1 O17 1.17(3) 2_665 ?
N1 O17 1.17(3) 3_565 ?
O1 H1 0.89(3) . ?
O5 H5 0.86(2) . ?
O8 H8 0.85(3) . ?
O9 H9 0.90(3) . ?
O9 H9 0.90(3) 4 ?
O10 H10 0.89(3) . ?
O10 H10 0.89(3) 3_675 ?
O10 H10 0.89(3) 2_765 ?
O12 H12 0.86(2) 4 ?
O12 H12 0.86(2) . ?
O13 H13 0.85(3) . ?
O15 O15 1.76(3) 3_565 ?
O15 O15 1.76(3) 2_665 ?

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
O1 K1 B2 153.80(9) 2_665 7_556 ?
O1 K1 B2 116.79(9) 9_666 7_556 ?
O1 K1 O1 74.34(10) 2_665 9_666 ?
O1 K1 O13 62.75(7) 9_666 8_676 ?
O1 K1 O13 99.87(8) 2_665 8_676 ?
O1 K1 O15 128.9(3) 2_665 . ?
O1 K1 O15 78.2(3) 9_666 . ?
O1 K1 O17 97.2(8) 9_666 3_565 ?
O1 K1 O17 122.2(13) 2_665 3_565 ?
O2 K1 B2 25.92(8) 7_556 7_556 ?
O2 K1 B2 89.65(9) . 7_556 ?
O2 K1 O1 72.29(8) . 2_665 ?
O2 K1 O1 138.93(8) 7_556 9_666 ?
O2 K1 O1 144.54(9) . 9_666 ?
O2 K1 O1 146.07(8) 7_556 2_665 ?
O2 K1 O2 73.81(8) . 7_556 ?
O2 K1 O6 115.20(8) . 7_556 ?
O2 K1 O13 111.83(8) . 8_676 ?
O2 K1 O13 93.92(7) 7_556 8_676 ?
O2 K1 O13 50.54(8) . . ?
O2 K1 O14 110.51(12) . . ?
O2 K1 O15 133.5(3) . . ?
O2 K1 O15 75.8(3) 7_556 . ?
O2 K1 O17 137.5(12) . . ?
O2 K1 O17 110.5(11) . 3_565 ?
O2 K1 O17 69.3(8) 7_556 3_565 ?
O6 K1 B2 25.99(8) 7_556 7_556 ?
O6 K1 O1 91.50(8) 7_556 9_666 ?
O6 K1 O1 156.30(9) 7_556 2_665 ?
O6 K1 O2 48.38(7) 7_556 7_556 ?
O6 K1 O13 56.46(7) 7_556 8_676 ?
O6 K1 O15 63.7(3) 7_556 . ?
O6 K1 O17 77.7(14) 7_556 3_565 ?
O13 K1 B2 87.34(9) . 7_556 ?
O13 K1 B2 68.80(8) 8_676 7_556 ?
O13 K1 O1 66.56(8) . 2_665 ?
O13 K1 O1 104.50(9) . 9_666 ?
O13 K1 O2 92.73(8) . 7_556 ?
O13 K1 O6 99.94(8) . 7_556 ?
O13 K1 O13 64.06(9) . 8_676 ?
O13 K1 O14 156.86(14) . . ?
O13 K1 O15 163.7(3) . . ?
O13 K1 O15 104.5(3) 8_676 . ?
O13 K1 O17 158.3(8) . 3_565 ?
O13 K1 O17 164.6(11) . . ?
O14 K1 B2 107.54(11) . 7_556 ?
O14 K1 O1 84.88(8) . 9_666 ?
O14 K1 O1 96.71(12) . 2_665 ?
O14 K1 O2 93.65(7) . 7_556 ?
O14 K1 O6 100.92(13) . 7_556 ?
O14 K1 O13 137.43(12) . 8_676 ?
O14 K1 O15 38.2(3) . . ?
O14 K1 O17 26.1(11) . 3_565 ?
O15 K1 B2 77.3(3) . 7_556 ?
O17 K1 B2 81.5(12) 3_565 7_556 ?
O17 K1 B2 104.5(15) . 7_556 ?
O17 K1 O1 61.6(9) . 9_666 ?
O17 K1 O2 102.2(12) . 7_556 ?
O17 K1 O6 87.5(16) . 7_556 ?
O17 K1 O17 36.6(12) . 3_565 ?
K3 K2 H10 157(5) 5_655 5_765 ?
K3 K2 H10 122(4) 5_655 2_765 ?
K3 K2 H10 133(3) 5_655 3_675 ?
B4 K2 K3 61.23(8) 4 5_655 ?
B4 K2 H10 66(5) 4 2_765 ?
B4 K2 H10 72(3) 4 3_675 ?
B4 K2 H10 114(5) 4 5_765 ?
O7 K2 K3 102.96(6) . 5_655 ?
O7 K2 K3 47.88(6) 4 5_655 ?
O7 K2 B4 158.67(10) . 4 ?
O7 K2 B4 23.32(9) 4 4 ?
O7 K2 O7 135.37(12) 4 . ?
O7 K2 O8 46.86(8) . . ?
O7 K2 O8 171.40(10) . 4 ?
O7 K2 O8 46.86(8) 4 4 ?
O7 K2 O8 171.40(10) 4 . ?
O7 K2 O9 76.52(7) 4 3_675 ?
O7 K2 O9 76.52(7) . 3_675 ?
O7 K2 O10 124.9(2) . . ?
O7 K2 O10 124.9(2) 4 4 ?
O7 K2 O10 75.2(2) . 4 ?
O7 K2 O10 75.2(2) 4 . ?
O7 K2 H10 74(4) 4 2_765 ?
O7 K2 H10 118(5) 4 5_765 ?
O7 K2 H10 118(5) . 2_765 ?
O7 K2 H10 88(2) 4 3_675 ?
O7 K2 H10 122(3) . 3_675 ?
O7 K2 H10 74(4) . 5_765 ?
O7 K2 O12 68.09(6) 4 . ?
O7 K2 O12 68.09(6) . . ?
O8 K2 K3 125.31(8) . 5_655 ?
O8 K2 K3 72.76(7) 4 5_655 ?
O8 K2 B4 24.14(9) 4 4 ?
O8 K2 B4 153.50(10) . 4 ?
O8 K2 O8 129.37(11) 4 . ?
O8 K2 H10 113(4) . 2_765 ?
O8 K2 H10 113(4) 4 5_765 ?
O8 K2 H10 64(4) 4 3_675 ?
O8 K2 H10 96.2(19) . 3_675 ?
O8 K2 H10 70(5) 4 2_765 ?
O8 K2 H10 70(5) . 5_765 ?
O8 K2 O12 111.56(7) 4 . ?
O8 K2 O12 111.56(7) . . ?
O9 K2 K3 98.70(9) 3_675 5_655 ?
O9 K2 K3 120.07(10) . 5_655 ?
O9 K2 B4 91.17(8) 3_675 4 ?
O9 K2 B4 88.92(7) . 4 ?
O9 K2 O7 112.13(6) . 4 ?
O9 K2 O7 112.12(6) . . ?
O9 K2 O8 65.36(6) . 4 ?
O9 K2 O8 111.25(6) 3_675 . ?
O9 K2 O8 65.36(6) . . ?
O9 K2 O8 111.25(6) 3_675 4 ?
O9 K2 O9 135.13(17) . 3_675 ?
O9 K2 O10 71.77(11) . 4 ?
O9 K2 O10 71.77(11) . . ?
O9 K2 H10 54.9(16) . 3_675 ?
O9 K2 H10 83(2) 3_675 3_675 ?
O9 K2 H10 82(5) . 5_765 ?
O9 K2 H10 58(5) 3_675 5_765 ?
O9 K2 H10 82(5) . 2_765 ?
O9 K2 H10 58(5) 3_675 2_765 ?
O9 K2 O12 62.79(13) 3_675 . ?
O9 K2 O12 162.08(14) . . ?
O10 K2 K3 166.99(8) 4 5_655 ?
O10 K2 K3 122.8(2) . 5_655 ?
O10 K2 B4 116.7(3) 4 4 ?
O10 K2 B4 63.6(3) . 4 ?
O10 K2 O8 62.9(2) 4 . ?
O10 K2 O8 62.9(2) . 4 ?
O10 K2 O8 110.7(2) . . ?
O10 K2 O8 110.7(2) 4 4 ?
O10 K2 O9 68.31(10) . 3_675 ?
O10 K2 O9 68.31(10) 4 3_675 ?
O10 K2 O10 53.1(5) 4 . ?
O10 K2 H10 52(4) . 5_765 ?
O10 K2 H10 10(5) 4 5_765 ?
O10 K2 H10 47(3) 4 3_675 ?
O10 K2 H10 10(5) . 2_765 ?
O10 K2 H10 17.7(7) . 3_675 ?
O10 K2 H10 52(4) 4 2_765 ?
O10 K2 O12 123.75(11) 4 . ?
O10 K2 O12 123.75(11) . . ?
H10 K2 H10 27(6) 2_765 3_675 ?
H10 K2 H10 48(9) 2_765 5_765 ?
H10 K2 H10 50(8) 3_675 5_765 ?
O11 K2 K3 47.35(8) . 5_655 ?
O11 K2 B4 89.34(8) . 4 ?
O11 K2 O7 88.90(7) . . ?
O11 K2 O7 88.90(7) . 4 ?
O11 K2 O8 82.74(8) . . ?
O11 K2 O8 82.74(8) . 4 ?
O11 K2 O9 85.64(15) . . ?
O11 K2 O9 139.23(14) . 3_675 ?
O11 K2 O10 144.28(19) . . ?
O11 K2 O10 144.28(19) . 4 ?
O11 K2 H10 153(5) . 5_765 ?
O11 K2 H10 136(3) . 3_675 ?
O11 K2 H10 153(5) . 2_765 ?
O11 K2 O12 76.44(13) . . ?
O12 K2 K3 45.76(6) . 5_655 ?
O12 K2 B4 90.85(7) . 4 ?
O12 K2 H10 141.3(10) . 3_675 ?
O12 K2 H10 115(5) . 5_765 ?
O12 K2 H10 115(5) . 2_765 ?
C1 K3 O5 146.08(5) . 2_765 ?
C1 K3 H8 123.8(6) . . ?
C1 K3 O9 93.76(7) . . ?
C1 K3 H9 109.3(5) . . ?
O4 K3 C1 153.08(6) 3_665 . ?
O4 K3 O5 58.12(7) 3_665 2_765 ?
O4 K3 H8 78.4(6) 3_665 . ?
O4 K3 O9 111.13(9) 3_665 . ?
O4 K3 H9 95.6(5) 3_665 . ?
O4 K3 O15 90.1(3) 3_665 7_556 ?
O4 K3 O15 76.4(4) 3_665 8_666 ?
O5 K3 H8 52.5(8) 2_765 . ?
O5 K3 O9 53.06(8) 2_765 . ?
O5 K3 H9 37.5(5) 2_765 . ?
O7 K3 C1 106.56(6) 3_665 . ?
O7 K3 O4 49.06(7) 3_665 3_665 ?
O7 K3 O5 93.84(8) 3_665 2_765 ?
O7 K3 H8 127.4(7) 3_665 . ?
O7 K3 O9 131.72(10) 3_665 . ?
O7 K3 H9 122.5(9) 3_665 . ?
O7 K3 O15 69.8(3) 3_665 8_666 ?
O7 K3 O15 102.1(3) 3_665 7_556 ?
O8 K3 C1 106.42(7) . . ?
O8 K3 O4 94.80(8) . 3_665 ?
O8 K3 O5 66.65(8) . 2_765 ?
O8 K3 O7 143.03(8) . 3_665 ?
O8 K3 H8 17.4(6) . . ?
O8 K3 O9 61.42(10) . . ?
O8 K3 H9 59.4(10) . . ?
O8 K3 O11 85.07(10) . . ?
O8 K3 O11 130.54(11) . 3_665 ?
O8 K3 O12 120.87(13) . 3_665 ?
O8 K3 O15 65.4(3) . 7_556 ?
O8 K3 O15 97.3(3) . 8_666 ?
O8 K3 O16 86.82(17) . 7_556 ?
H8 K3 H9 56.3(14) . . ?
O9 K3 H8 63.5(10) . . ?
O9 K3 H9 15.6(5) . . ?
O11 K3 C1 24.44(8) 3_665 . ?
O11 K3 C1 24.44(8) . . ?
O11 K3 O4 133.29(10) 3_665 3_665 ?
O11 K3 O4 175.29(9) . 3_665 ?
O11 K3 O5 125.79(10) . 2_765 ?
O11 K3 O5 142.43(9) 3_665 2_765 ?
O11 K3 O7 130.21(10) . 3_665 ?
O11 K3 O7 84.31(10) 3_665 3_665 ?
O11 K3 H8 101.9(6) . . ?
O11 K3 H8 147.8(6) 3_665 . ?
O11 K3 O9 72.94(11) . . ?
O11 K3 O9 101.74(8) 3_665 . ?
O11 K3 H9 88.4(5) . . ?
O11 K3 H9 115.4(7) 3_665 . ?
O11 K3 O11 45.99(16) . 3_665 ?
O11 K3 O15 98.6(4) 3_665 7_556 ?
O11 K3 O15 86.0(4) 3_665 8_666 ?
O11 K3 O15 99.0(4) . 8_666 ?
O11 K3 O15 85.5(3) . 7_556 ?
O11 K3 O16 76.8(4) . 7_556 ?
O11 K3 O16 76.8(4) 3_665 7_556 ?
O12 K3 C1 95.60(8) 3_665 . ?
O12 K3 O4 87.20(9) 3_665 3_665 ?
O12 K3 O5 65.02(11) 3_665 2_765 ?
O12 K3 O7 71.63(10) 3_665 3_665 ?
O12 K3 H8 113.8(10) 3_665 . ?
O12 K3 O9 63.00(12) 3_665 . ?
O12 K3 H9 61.6(10) 3_665 . ?
O12 K3 O11 96.92(9) 3_665 . ?
O12 K3 O11 78.99(12) 3_665 3_665 ?
O12 K3 O15 173.4(3) 3_665 7_556 ?
O12 K3 O15 139.7(3) 3_665 8_666 ?
O12 K3 O16 151.3(3) 3_665 7_556 ?
O15 K3 C1 84.5(4) 8_666 . ?
O15 K3 C1 84.1(3) 7_556 . ?
O15 K3 O5 118.4(4) 7_556 2_765 ?
O15 K3 O5 128.6(4) 8_666 2_765 ?
O15 K3 H8 71.5(11) 7_556 . ?
O15 K3 H8 98.8(11) 8_666 . ?
O15 K3 O9 123.6(3) 7_556 . ?
O15 K3 O9 157.3(3) 8_666 . ?
O15 K3 H9 155.1(10) 8_666 . ?
O15 K3 H9 124.8(11) 7_556 . ?
O15 K3 O15 33.7(6) 8_666 7_556 ?
O16 K3 C1 67.1(5) 7_556 . ?
O16 K3 O5 140.8(4) 7_556 2_765 ?
O16 K3 H8 94.9(10) 7_556 . ?
O16 K3 O9 137.30(19) 7_556 . ?
O16 K3 H9 144.4(10) 7_556 . ?
O16 K3 O15 23.8(4) 7_556 8_666 ?
K1 Na1 K1 117.183(7) 9_766 7_556 ?
K1 Na1 K1 68.70(3) 2_765 9_766 ?
K1 Na1 K1 173.90(3) . 9_766 ?
K1 Na1 K1 117.183(7) . 3_675 ?
K1 Na1 K1 117.185(7) 8_676 9_766 ?
K1 Na1 K1 117.185(7) 8_676 7_556 ?
K1 Na1 K1 68.70(3) . 7_556 ?
K1 Na1 K1 56.99(3) 3_675 9_766 ?
K1 Na1 K1 173.90(3) 8_676 2_765 ?
K1 Na1 K1 56.99(3) 2_765 7_556 ?
K1 Na1 K1 56.99(3) 8_676 . ?
K1 Na1 K1 173.90(3) 3_675 7_556 ?
K1 Na1 K1 117.184(7) 2_765 . ?
K1 Na1 K1 68.70(3) 8_676 3_675 ?
K1 Na1 K1 117.185(7) 2_765 3_675 ?
K1 Na1 H13 60.5(8) . . ?
K1 Na1 H13 98.5(7) 3_675 . ?
K1 Na1 H13 134.9(10) 2_765 . ?
K1 Na1 H13 85.8(8) 7_556 . ?
K1 Na1 H13 42.1(10) 8_676 . ?
K1 Na1 H13 117.0(8) 9_766 . ?
O13 Na1 K1 51.93(7) 9_766 3_675 ?
O13 Na1 K1 116.62(7) . 3_675 ?
O13 Na1 K1 45.69(6) . . ?
O13 Na1 K1 123.22(7) 2_765 3_675 ?
O13 Na1 K1 51.93(7) 2_765 7_556 ?
O13 Na1 K1 123.22(7) 7_556 8_676 ?
O13 Na1 K1 68.38(7) 7_556 . ?
O13 Na1 K1 68.38(7) 3_675 8_676 ?
O13 Na1 K1 68.38(7) . 7_556 ?
O13 Na1 K1 45.69(6) 3_675 3_675 ?
O13 Na1 K1 45.69(6) 7_556 7_556 ?
O13 Na1 K1 123.22(7) . 2_765 ?
O13 Na1 K1 116.62(7) 2_765 . ?
O13 Na1 K1 68.38(7) 9_766 2_765 ?
O13 Na1 K1 133.44(6) 2_765 8_676 ?
O13 Na1 K1 45.69(6) 2_765 2_765 ?
O13 Na1 K1 51.93(7) . 8_676 ?
O13 Na1 K1 133.45(6) . 9_766 ?
O13 Na1 K1 123.22(7) 9_766 7_556 ?
O13 Na1 K1 45.69(6) 9_766 9_766 ?
O13 Na1 K1 116.62(7) 8_676 7_556 ?
O13 Na1 K1 68.38(7) 2_765 9_766 ?
O13 Na1 K1 133.45(6) 3_675 7_556 ?
O13 Na1 K1 123.22(7) 8_676 9_766 ?
O13 Na1 K1 133.44(6) 9_766 . ?
O13 Na1 K1 116.62(7) 7_556 9_766 ?
O13 Na1 K1 51.93(7) 8_676 . ?
O13 Na1 K1 51.93(7) 3_675 9_766 ?
O13 Na1 K1 123.22(7) 3_675 . ?
O13 Na1 K1 133.44(6) 8_676 2_765 ?
O13 Na1 K1 45.69(6) 8_676 8_676 ?
O13 Na1 K1 51.93(7) 7_556 2_765 ?
O13 Na1 K1 116.62(7) 3_675 2_765 ?
O13 Na1 K1 68.38(7) 8_676 3_675 ?
O13 Na1 K1 133.45(6) 7_556 3_675 ?
O13 Na1 K1 116.62(7) 9_766 8_676 ?
O13 Na1 O13 89.30(9) 8_676 7_556 ?
O13 Na1 O13 99.50(13) 9_766 2_765 ?
O13 Na1 O13 99.50(13) . 7_556 ?
O13 Na1 O13 89.30(9) . 3_675 ?
O13 Na1 O13 83.13(13) 2_765 7_556 ?
O13 Na1 O13 83.13(13) 9_766 3_675 ?
O13 Na1 O13 89.30(8) . 2_765 ?
O13 Na1 O13 89.30(8) 2_765 3_675 ?
O13 Na1 O13 83.13(13) . 8_676 ?
O13 Na1 O13 99.50(13) 8_676 3_675 ?
O13 Na1 O13 168.28(14) 2_765 8_676 ?
O13 Na1 O13 168.28(13) 7_556 3_675 ?
O13 Na1 O13 89.30(8) 9_766 7_556 ?
O13 Na1 O13 168.28(13) . 9_766 ?
O13 Na1 O13 89.30(8) 9_766 8_676 ?
O13 Na1 H13 149.8(7) 9_766 . ?
O13 Na1 H13 69.3(7) 3_675 . ?
O13 Na1 H13 20.3(6) . . ?
O13 Na1 H13 92.5(10) 2_765 . ?
O13 Na1 H13 83.5(10) 8_676 . ?
O13 Na1 H13 119.7(7) 7_556 . ?
O2 B1 O1 119.0(3) . . ?
O2 B1 O4 122.3(3) . . ?
O4 B1 O1 118.7(4) . . ?
O2 B2 K1 60.11(18) . 7_556 ?
O2 B2 O6 108.2(3) . . ?
O3 B2 K1 156.7(2) . 7_556 ?
O3 B2 O2 109.9(3) . . ?
O3 B2 O6 109.9(3) . . ?
O3 B2 O13 111.0(3) . . ?
O6 B2 K1 59.65(17) . 7_556 ?
O13 B2 K1 92.3(2) . 7_556 ?
O13 B2 O2 108.6(3) . . ?
O13 B2 O6 109.2(3) . . ?
O3 B3 K3 156.2(2) . 2_655 ?
O3 B3 O4 110.1(3) . . ?
O3 B3 O5 111.8(3) . . ?
O3 B3 O7 109.9(3) . . ?
O4 B3 K3 60.32(17) . 2_655 ?
O4 B3 O7 108.8(3) . . ?
O5 B3 K3 92.0(2) . 2_655 ?
O5 B3 O4 108.8(3) . . ?
O5 B3 O7 107.5(3) . . ?
O7 B3 K3 59.35(17) . 2_655 ?
O6 B4 O8 119.4(3) . . ?
O7 B4 O6 122.9(3) . . ?
O7 B4 O8 117.7(3) . . ?
K3 C1 K3 87.35(3) . 2_655 ?
K3 C1 K3 87.35(3) 3_665 2_655 ?
K3 C1 K3 133.003(12) 3_665 5_655 ?
K3 C1 K3 133.003(12) 6_665 2_655 ?
K3 C1 K3 87.35(3) 6_665 5_655 ?
K3 C1 K3 133.005(12) 6_665 . ?
K3 C1 K3 87.35(3) 4 5_655 ?
K3 C1 K3 133.004(12) . 5_655 ?
K3 C1 K3 74.23(4) 4 . ?
K3 C1 K3 87.36(3) 3_665 . ?
K3 C1 K3 133.003(12) 4 2_655 ?
K3 C1 K3 74.23(4) 6_665 3_665 ?
K3 C1 K3 74.23(4) 5_655 2_655 ?
K3 C1 K3 87.36(3) 6_665 4 ?
K3 C1 K3 133.006(12) 3_665 4 ?
O11 C1 K3 142.885(18) . 3_665 ?
O11 C1 K3 66.59(15) 2_655 3_665 ?
O11 C1 K3 66.60(15) 3_665 . ?
O11 C1 K3 142.886(18) 3_665 5_655 ?
O11 C1 K3 66.59(15) . 2_655 ?
O11 C1 K3 66.41(15) 2_655 5_655 ?
O11 C1 K3 66.41(15) . . ?
O11 C1 K3 66.60(15) . 5_655 ?
O11 C1 K3 66.41(15) 2_655 2_655 ?
O11 C1 K3 66.41(15) 3_665 6_665 ?
O11 C1 K3 142.885(18) . 6_665 ?
O11 C1 K3 66.60(15) 3_665 4 ?
O11 C1 K3 142.885(18) 2_655 . ?
O11 C1 K3 66.41(15) . 4 ?
O11 C1 K3 66.41(15) 3_665 3_665 ?
O11 C1 K3 66.59(15) 2_655 6_665 ?
O11 C1 K3 142.886(18) 3_665 2_655 ?
O11 C1 K3 142.885(18) 2_655 4 ?
O11 C1 O11 120.000(2) 3_665 . ?
O11 C1 O11 120.0 2_655 . ?
O11 C1 O11 119.998(1) 3_665 2_655 ?
O15 N1 O14 119.7(9) . . ?
O15 N1 O14 119.7(9) 2_665 . ?
O15 N1 O14 119.7(9) 3_565 . ?
O15 N1 O15 97.5(12) 2_665 3_565 ?
O15 N1 O15 97.5(12) 2_665 . ?
O15 N1 O15 97.5(12) . 3_565 ?
O15 N1 O17 84(4) 2_665 2_665 ?
O15 N1 O17 170(4) 2_665 3_565 ?
O15 N1 O17 170(4) . 2_665 ?
O15 N1 O17 84(5) 3_565 3_565 ?
O15 N1 O17 73(4) 3_565 2_665 ?
O15 N1 O17 72(4) . 3_565 ?
O17 N1 O16 113(3) 3_565 . ?
O17 N1 O16 113(3) . . ?
O17 N1 O16 113(3) 2_665 . ?
O17 N1 O17 106(3) 2_665 . ?
O17 N1 O17 106(3) . 3_565 ?
O17 N1 O17 106(3) 2_665 3_565 ?
K1 O1 K1 76.73(7) 3_565 9_656 ?
K1 O1 H1 102(3) 9_656 . ?
K1 O1 H1 89(3) 3_565 . ?
B1 O1 K1 141.7(3) . 3_565 ?
B1 O1 K1 130.8(3) . 9_656 ?
B1 O1 H1 106(3) . . ?
K1 O2 K1 100.70(8) . 7_556 ?
B1 O2 K1 117.3(2) . 7_556 ?
B1 O2 K1 123.4(2) . . ?
B1 O2 B2 117.1(3) . . ?
B2 O2 K1 98.83(19) . . ?
B2 O2 K1 94.0(2) . 7_556 ?
B3 O3 B2 109.9(3) . . ?
B1 O4 K3 124.1(2) . 2_655 ?
B1 O4 B3 119.4(3) . . ?
B3 O4 K3 93.48(19) . 2_655 ?
K3 O5 H5 62(3) 3_675 . ?
B3 O5 K3 122.5(2) . 3_675 ?
B3 O5 H5 109(3) . . ?
B2 O6 K1 94.37(19) . 7_556 ?
B4 O6 K1 126.1(2) . 7_556 ?
B4 O6 B2 118.8(3) . . ?
K2 O7 K3 85.64(7) . 2_655 ?
B3 O7 K2 136.4(2) . . ?
B3 O7 K3 94.5(2) . 2_655 ?
B4 O7 K2 101.1(2) . . ?
B4 O7 K3 117.6(2) . 2_655 ?
B4 O7 B3 116.9(3) . . ?
K2 O8 H8 141(4) . . ?
K3 O8 K2 87.91(8) . . ?
K3 O8 H8 88(4) . . ?
B4 O8 K2 91.4(2) . . ?
B4 O8 K3 130.3(3) . . ?
B4 O8 H8 120(4) . . ?
K2 O9 K2 104.87(17) . 2_765 ?
K2 O9 K3 144.26(6) 2_765 . ?
K2 O9 K3 144.26(6) 2_765 4 ?
K2 O9 K3 83.95(11) . 4 ?
K2 O9 K3 83.95(11) . . ?
K2 O9 H9 84(3) 2_765 . ?
K2 O9 H9 84(3) 2_765 4 ?
K2 O9 H9 128(3) . 4 ?
K2 O9 H9 128(3) . . ?
K3 O9 K3 70.11(10) 4 . ?
K3 O9 H9 118(3) . 4 ?
K3 O9 H9 64(3) . . ?
K3 O9 H9 64(3) 4 4 ?
K3 O9 H9 118(3) 4 . ?
H9 O9 H9 104(7) . 4 ?
K2 O10 K2 101.6(3) . 2_765 ?
K2 O10 K2 101.6(3) . 3_675 ?
K2 O10 K2 101.6(3) 2_765 3_675 ?
K2 O10 H10 78(10) 3_675 2_765 ?
K2 O10 H10 26(10) . 2_765 ?
K2 O10 H10 117(10) 2_765 2_765 ?
K2 O10 H10 117(10) 3_675 3_675 ?
K2 O10 H10 78(10) . 3_675 ?
K2 O10 H10 78(10) 2_765 . ?
K2 O10 H10 26(10) 2_765 3_675 ?
K2 O10 H10 117(10) . . ?
K2 O10 H10 26(10) 3_675 . ?
H10 O10 H10 99(10) . 3_675 ?
H10 O10 H10 99(10) . 2_765 ?
H10 O10 H10 99(10) 2_765 3_675 ?
K2 O11 K3 92.89(12) . 4 ?
K2 O11 K3 88.98(12) . 2_655 ?
K2 O11 K3 92.89(12) . . ?
K2 O11 K3 88.98(12) . 5_655 ?
K3 O11 K3 82.35(12) 4 . ?
K3 O11 K3 97.69(4) . 2_655 ?
K3 O11 K3 178.13(17) 4 2_655 ?
K3 O11 K3 97.69(4) 4 5_655 ?
K3 O11 K3 82.20(13) 5_655 2_655 ?
K3 O11 K3 178.12(17) . 5_655 ?
C1 O11 K2 177.3(3) . . ?
C1 O11 K3 89.16(17) . 4 ?
C1 O11 K3 88.97(17) . 2_655 ?
C1 O11 K3 88.97(17) . 5_655 ?
C1 O11 K3 89.16(17) . . ?
K2 O12 H12 80(4) . 4 ?
K2 O12 H12 80(4) . . ?
K3 O12 K2 81.60(12) 2_655 . ?
K3 O12 K2 81.60(12) 5_655 . ?
K3 O12 K3 83.79(13) 5_655 2_655 ?
K3 O12 H12 161(4) 2_655 4 ?
K3 O12 H12 94(3) 2_655 . ?
K3 O12 H12 94(3) 5_655 4 ?
K3 O12 H12 161(4) 5_655 . ?
H12 O12 H12 83(6) . 4 ?
K1 O13 K1 78.31(7) . 8_676 ?
K1 O13 H13 131(3) . . ?
K1 O13 H13 53(3) 8_676 . ?
Na1 O13 K1 97.48(8) . . ?
Na1 O13 K1 90.87(8) . 8_676 ?
Na1 O13 H13 86(3) . . ?
B2 O13 K1 133.3(2) . 8_676 ?
B2 O13 K1 97.81(19) . . ?
B2 O13 Na1 135.3(2) . . ?
B2 O13 H13 113(3) . . ?
K1 O14 K1 105.18(14) 3_565 . ?
K1 O14 K1 105.18(14) 2_665 . ?
K1 O14 K1 105.18(14) 2_665 3_565 ?
N1 O14 K1 113.48(12) . 2_665 ?
N1 O14 K1 113.48(12) . 3_565 ?
N1 O14 K1 113.48(12) . . ?
K3 O15 K1 134.5(6) 8_566 . ?
K3 O15 K1 117.1(6) 7_556 . ?
K3 O15 K3 90.7(4) 8_566 7_556 ?
N1 O15 K1 87.3(8) . . ?
N1 O15 K3 115.2(12) . 8_566 ?
N1 O15 K3 113.5(12) . 7_556 ?
N1 O15 O15 41.2(6) . 3_565 ?
N1 O15 O15 41.2(6) . 2_665 ?
O15 O15 K1 107.3(7) 2_665 . ?
O15 O15 K1 118.4(3) 3_565 . ?
O15 O15 K3 115.5(7) 2_665 8_566 ?
O15 O15 K3 72.3(9) 2_665 7_556 ?
O15 O15 K3 114.3(7) 3_565 7_556 ?
O15 O15 K3 74.0(9) 3_565 8_566 ?
O15 O15 O15 60.001(8) 2_665 3_565 ?
K3 O16 K3 97.2(6) 9_666 7_556 ?
K3 O16 K3 97.2(6) 9_666 8_566 ?
K3 O16 K3 97.2(6) 7_556 8_566 ?
N1 O16 K3 120.0(5) . 9_666 ?
N1 O16 K3 120.0(5) . 7_556 ?
N1 O16 K3 120.0(5) . 8_566 ?
K1 O17 K1 98.4(14) . 2_665 ?
N1 O17 K1 113(5) . . ?
N1 O17 K1 104(5) . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.61(7)
2 0.39(7)

