#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:10:11 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718017
loop_
_publ_author_name
'Liu, Yu-Si'
'Xu, Zhe-Kun'
'Zhang, Jia-Mei'
'Chen, Xiao-Gang'
'Qin, Yan'
'Wang, Zhong-Xia'
_publ_section_title
;
 Three-dimensional perchlorate-based alkali metal hybrid perovskite
 molecular ferroelastic crystals.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4706
_journal_page_last               4714
_journal_paper_doi               10.1039/d4dt03416c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cl3 K1 O12, 0.8(C7 H16 N2), 0.2(C7.25 N2)'
_chemical_formula_sum            'C7.05 H12.8 Cl3 K N2 O12'
_chemical_formula_weight         463.04
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2lml83
_audit_creation_date             2024-11-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-24 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            10
_cell_length_a                   10.20150(10)
_cell_length_b                   10.20150(10)
_cell_length_c                   45.3252(6)
_cell_measurement_reflns_used    8638
_cell_measurement_temperature    299.99(10)
_cell_measurement_theta_max      75.9840
_cell_measurement_theta_min      1.9480
_cell_volume                     4085.06(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  99.00   0.50    0.30    --  108.36-132.00  34.00   86
  2  ω    -24.00   8.00   0.50    0.10    --  -45.45  19.00  60.00   64
  3  ω   -115.00 -36.00   0.50    0.30    -- -102.00 132.00 104.00  158
  4  ω   -165.00 -82.00   0.50    0.30    -- -102.00 -15.00-120.00  166
  5  ω   -110.00 -67.00   0.50    0.10    --  -45.45-137.00-142.00   86
  6  ω    -27.00  59.00   0.50    0.10    --   45.45 -69.00-163.00  172
  7  ω     38.00  81.00   0.50    0.30    --  108.36 -69.00-163.00   86
  8  ω     35.00  60.00   0.50    0.30    --  108.36 -61.00 -90.00   50
  9  ω     44.00  69.00   0.50    0.30    --  108.36 -61.00  90.00   50
 10  ω     42.00  67.00   0.50    0.30    --  108.36 -61.00 150.00   50
 11  ω     92.00 175.00   0.50    0.30    --  108.36  45.00 120.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0206820000
_diffrn_orient_matrix_UB_12      -0.0703750000
_diffrn_orient_matrix_UB_13      -0.0309280000
_diffrn_orient_matrix_UB_21      -0.1358099000
_diffrn_orient_matrix_UB_22      -0.1480972000
_diffrn_orient_matrix_UB_23      0.0113383000
_diffrn_orient_matrix_UB_31      -0.1073901000
_diffrn_orient_matrix_UB_32      0.0593035000
_diffrn_orient_matrix_UB_33      -0.0083835000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            15002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.352
_diffrn_reflns_theta_min         3.901
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.882
_exptl_crystal_description       block
_exptl_crystal_F_000             2351
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00060(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0392
_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)+(0.0696P)²+2.2676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2428
_reflns_number_total             2863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03416c2.cif
_cod_data_source_block           lys-240508-1-300k_autored
_cod_depositor_comments
'Adding full bibliography for 7718017--7718027.cif.'
_cod_original_cell_volume        4085.06(10)
_cod_original_formula_sum        'C7.05 H12.80 Cl3 K N2 O12'
_cod_database_code               7718017
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N K Cl O'
_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.
;
_shelx_estimated_absorpt_t_max   0.501
_shelx_estimated_absorpt_t_min   0.446
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C10 = C8-C10
 1.54 with sigma of 0.01
 N6-C9 = N6-C8
 1.47 with sigma of 0.01
 N6-C7
 1.47 with sigma of 0.01
 N5-N6
 1.45 with sigma of 0.01
 C7-C8
 2.21 with sigma of 0.02
 N5-C9
 2.21 with sigma of 0.02
 C10-N6
 2.21 with sigma of 0.02
 N6-C9 \\sim N6-C8
 with sigma of 0.02
 C9-C10 \\sim C8-C10
 with sigma of 0.02
3. Rigid bond restraints
 C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N6 \\sim N5 \\sim C7 \\sim C9 \\sim C8 \\sim C10: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N6, N5, C7, C9, C8, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: H1C(0.333333) H1A(0.333333) H1B(0.333333) N5(0.166667) C9(0.125)
 H6A(0.333333) H6B(0.333333) H6C(0.333333) N6(0.166667) C10(0.333333) C7(0.25)
 C8(0.5)
7.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C4(H4A,H4B), C3(H3B,H3A)
7.c Idealised Me refined as rotating group:
 C1(H1C,H1A,H1B), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.509
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'
'-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'
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
Cl1 Cl 0.86533(6) 0.18786(6) 0.44884(2) 0.03088(18) Uani 1 1 d . . . . .
K2 K 0.666667 0.333333 0.40108(2) 0.0399(2) Uani 1 3 d S T P . .
K3 K 0.333333 -0.333333 0.30262(2) 0.0399(2) Uani 1 3 d S T P . .
Cl2 Cl 0.48165(6) -0.00185(6) 0.35278(2) 0.03286(18) Uani 1 1 d . . . . .
K1 K 1.000000 0.000000 0.500000 0.0433(3) Uani 1 6 d S T P . .
Cl3 Cl 0.20740(9) -0.15418(8) 0.250000 0.0323(2) Uani 1 2 d S T P . .
N1 N 0.333333 -0.333333 0.46886(7) 0.0246(6) Uani 1 3 d S T P . .
O2 O 0.9910(2) 0.1739(2) 0.43863(5) 0.0504(5) Uani 1 1 d . . . . .
O11 O 0.2354(3) -0.0016(3) 0.250000 0.0478(7) Uani 1 2 d S T P . .
N4 N 1.000000 0.000000 0.33023(7) 0.0264(7) Uani 1 3 d S T P . .
O6 O 0.4092(3) 0.0166(3) 0.37826(5) 0.0622(6) Uani 1 1 d . . . . .
O1 O 0.8112(3) 0.1097(3) 0.47618(5) 0.0558(6) Uani 1 1 d . . . . .
O10 O 0.1240(3) -0.2319(2) 0.22424(5) 0.0540(5) Uani 1 1 d . . . . .
O4 O 0.7454(2) 0.1215(3) 0.42762(5) 0.0559(6) Uani 1 1 d . . . . .
O8 O 0.4912(3) -0.1373(2) 0.35607(5) 0.0559(6) Uani 1 1 d . . . . .
O5 O 0.6303(2) 0.1266(2) 0.35050(5) 0.0559(6) Uani 1 1 d . . . . .
O7 O 0.3960(3) -0.0151(3) 0.32694(5) 0.0622(6) Uani 1 1 d . . . . .
O3 O 0.9103(3) 0.3433(2) 0.45187(6) 0.0637(7) Uani 1 1 d . . . . .
N2 N 0.333333 -0.333333 0.41345(7) 0.0327(7) Uani 1 3 d S T P . .
H2 H 0.333339 -0.333329 0.391830 0.039 Uiso 1 3 calc R U P . .
N3 N 1.000000 0.000000 0.38557(8) 0.0356(8) Uani 1 3 d S T P . .
H3 H 1.000007 0.000001 0.407196 0.043 Uiso 1 3 calc R U P . .
O9 O 0.3485(3) -0.1532(3) 0.250000 0.0537(8) Uani 1 2 d S T P . .
C2 C 0.4831(2) -0.2105(3) 0.45751(5) 0.0328(5) Uani 1 1 d . . . . .
H2A H 0.564125 -0.222212 0.465916 0.039 Uiso 1 1 calc R U . . .
H2B H 0.498261 -0.112493 0.463398 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8619(3) -0.0006(3) 0.34150(6) 0.0378(6) Uani 1 1 d . . . . .
H5A H 0.772379 -0.081471 0.332153 0.045 Uiso 1 1 calc R U . . .
H5B H 0.867323 0.094716 0.336737 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8516(3) -0.0233(4) 0.37466(6) 0.0444(6) Uani 1 1 d . . . . .
H4A H 0.828707 0.048404 0.384016 0.053 Uiso 1 1 calc R U . . .
H4B H 0.771463 -0.124826 0.379450 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4868(3) -0.2189(3) 0.42435(6) 0.0470(7) Uani 1 1 d . . . . .
H3B H 0.516428 -0.120661 0.415880 0.056 Uiso 1 1 calc R U . . .
H3A H 0.560413 -0.247588 0.418402 0.056 Uiso 1 1 calc R U . . .
C1 C 0.333333 -0.333333 0.50181(10) 0.0473(12) Uani 1 3 d S T P . .
H1C H 0.401670 -0.365265 0.508869 0.071 Uiso 0.3333 1 calc R U P A -1
H1A H 0.233065 -0.401670 0.508868 0.071 Uiso 0.3333 1 calc R U P A -1
H1B H 0.365265 -0.233065 0.508869 0.071 Uiso 0.3333 1 calc R U P A -1
N5 N 0.666667 0.333333 0.29411(18) 0.035(2) Uani 0.5 3 d DS TU P B 1
C9 C 0.578(2) 0.394(2) 0.250000 0.095(8) Uani 0.25 2 d DS TU P B 1
C6 C 1.000000 0.000000 0.29720(10) 0.0520(13) Uani 1 3 d S T P . .
H6A H 0.919878 -0.095351 0.290142 0.078 Uiso 0.3333 1 calc R U P C -1
H6B H 1.095351 0.015229 0.290142 0.078 Uiso 0.3333 1 calc R U P C -1
H6C H 0.984771 0.080121 0.290142 0.078 Uiso 0.3333 1 calc R U P C -1
N6 N 0.666667 0.333333 0.26391(12) 0.0287(13) Uani 0.5 3 d DS TU P . .
C10 C 0.5205(7) 0.3179(9) 0.22053(13) 0.0321(15) Uani 0.3333 1 d D U P . .
C7 C 0.668(4) 0.378(3) 0.2944(2) 0.094(7) Uani 0.25 1 d D U P B 2
C8 C 0.5286(5) 0.3368(6) 0.2542(2) 0.041(2) Uani 0.5 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
K1 Cl1 K2 170.846(18) . . ?
O2 Cl1 K2 122.73(10) . . ?
O2 Cl1 K1 64.35(10) . . ?
O1 Cl1 K2 126.11(10) . . ?
O1 Cl1 K1 45.82(10) . . ?
O1 Cl1 O2 109.83(14) . . ?
O1 Cl1 O4 108.59(14) . . ?
O4 Cl1 K2 45.15(10) . . ?
O4 Cl1 K1 129.02(10) . . ?
O4 Cl1 O2 109.34(13) . . ?
O3 Cl1 K2 63.24(12) . . ?
O3 Cl1 K1 121.58(12) . . ?
O3 Cl1 O2 109.65(13) . . ?
O3 Cl1 O1 111.03(14) . . ?
O3 Cl1 O4 108.37(16) . . ?
O6 K2 O6 109.78(4) 2_655 . ?
O6 K2 O6 109.77(4) 2_655 3_665 ?
O6 K2 O6 109.78(4) . 3_665 ?
O6 K2 O3 62.99(6) 3_665 2_655 ?
O6 K2 O3 118.81(6) . . ?
O6 K2 O3 130.45(5) 2_655 3_665 ?
O6 K2 O3 118.81(6) 3_665 3_665 ?
O6 K2 O3 130.45(5) 3_665 . ?
O6 K2 O3 130.45(5) . 2_655 ?
O6 K2 O3 62.98(6) . 3_665 ?
O6 K2 O3 62.98(6) 2_655 . ?
O6 K2 O3 118.81(6) 2_655 2_655 ?
O4 K2 O6 76.85(6) . . ?
O4 K2 O6 76.85(6) 2_655 2_655 ?
O4 K2 O6 68.99(6) . 2_655 ?
O4 K2 O6 172.99(6) 2_655 . ?
O4 K2 O6 172.99(6) 3_665 2_655 ?
O4 K2 O6 68.99(6) 3_665 . ?
O4 K2 O6 68.99(6) 2_655 3_665 ?
O4 K2 O6 76.85(6) 3_665 3_665 ?
O4 K2 O6 172.99(6) . 3_665 ?
O4 K2 O4 104.15(6) . 2_655 ?
O4 K2 O4 104.15(6) 2_655 3_665 ?
O4 K2 O4 104.15(6) . 3_665 ?
O4 K2 O5 111.67(6) 3_665 . ?
O4 K2 O5 77.17(6) . . ?
O4 K2 O5 77.16(7) 2_655 2_655 ?
O4 K2 O5 142.74(6) 3_665 2_655 ?
O4 K2 O5 111.68(6) 2_655 3_665 ?
O4 K2 O5 142.74(6) . 3_665 ?
O4 K2 O5 142.74(6) 2_655 . ?
O4 K2 O5 77.17(6) 3_665 3_665 ?
O4 K2 O5 111.67(6) . 2_655 ?
O4 K2 O3 111.18(7) 3_665 . ?
O4 K2 O3 42.61(6) . . ?
O4 K2 O3 42.62(6) 2_655 2_655 ?
O4 K2 O3 61.59(6) . 3_665 ?
O4 K2 O3 111.17(7) . 2_655 ?
O4 K2 O3 111.17(7) 2_655 3_665 ?
O4 K2 O3 61.59(6) 3_665 2_655 ?
O4 K2 O3 42.61(6) 3_665 3_665 ?
O4 K2 O3 61.58(6) 2_655 . ?
O5 K2 O6 68.87(6) . 2_655 ?
O5 K2 O6 68.87(6) 3_665 . ?
O5 K2 O6 44.25(5) . . ?
O5 K2 O6 109.07(7) 2_655 . ?
O5 K2 O6 109.07(7) 3_665 2_655 ?
O5 K2 O6 68.87(6) 2_655 3_665 ?
O5 K2 O6 44.25(5) 3_665 3_665 ?
O5 K2 O6 44.25(5) 2_655 2_655 ?
O5 K2 O6 109.06(7) . 3_665 ?
O5 K2 O5 68.29(8) 2_655 3_665 ?
O5 K2 O5 68.29(8) 2_655 . ?
O5 K2 O5 68.29(8) 3_665 . ?
O5 K2 O3 169.93(6) . 2_655 ?
O5 K2 O3 102.16(6) . 3_665 ?
O5 K2 O3 169.93(6) 2_655 3_665 ?
O5 K2 O3 169.93(6) 3_665 . ?
O5 K2 O3 102.16(6) 2_655 . ?
O5 K2 O3 111.96(6) 3_665 3_665 ?
O5 K2 O3 111.96(6) . . ?
O5 K2 O3 102.16(6) 3_665 2_655 ?
O5 K2 O3 111.96(6) 2_655 2_655 ?
O3 K2 O3 78.01(6) 3_665 2_655 ?
O3 K2 O3 78.02(6) . 3_665 ?
O3 K2 O3 78.02(6) . 2_655 ?
O10 K3 O10 105.15(5) 10_556 12_656 ?
O10 K3 O10 105.15(5) 12_656 11_546 ?
O10 K3 O10 105.15(5) 10_556 11_546 ?
O10 K3 O7 79.38(6) 11_546 3_655 ?
O10 K3 O7 171.96(6) 12_656 2_545 ?
O10 K3 O7 171.96(6) 10_556 3_655 ?
O10 K3 O7 79.38(6) 12_656 . ?
O10 K3 O7 67.01(6) 11_546 2_545 ?
O10 K3 O7 171.96(6) 11_546 . ?
O10 K3 O7 67.01(6) 12_656 3_655 ?
O10 K3 O7 79.38(6) 10_556 2_545 ?
O10 K3 O7 67.01(6) 10_556 . ?
O8 K3 O10 108.97(6) 3_655 12_656 ?
O8 K3 O10 80.48(6) 3_655 11_546 ?
O8 K3 O10 80.48(6) 2_545 10_556 ?
O8 K3 O10 108.97(6) . 10_556 ?
O8 K3 O10 142.55(6) 2_545 12_656 ?
O8 K3 O10 142.55(6) . 11_546 ?
O8 K3 O10 142.55(6) 3_655 10_556 ?
O8 K3 O10 108.97(6) 2_545 11_546 ?
O8 K3 O10 80.48(6) . 12_656 ?
O8 K3 O8 63.08(7) . 2_545 ?
O8 K3 O8 63.08(7) 2_545 3_655 ?
O8 K3 O8 63.08(7) . 3_655 ?
O8 K3 O7 68.75(6) 3_655 2_545 ?
O8 K3 O7 44.06(5) 3_655 3_655 ?
O8 K3 O7 44.06(5) . . ?
O8 K3 O7 68.75(6) . 3_655 ?
O8 K3 O7 104.55(6) 3_655 . ?
O8 K3 O7 104.55(6) 2_545 3_655 ?
O8 K3 O7 104.55(6) . 2_545 ?
O8 K3 O7 44.06(6) 2_545 2_545 ?
O8 K3 O7 68.75(6) 2_545 . ?
O7 K3 O7 108.62(4) . 3_655 ?
O7 K3 O7 108.62(4) . 2_545 ?
O7 K3 O7 108.62(4) 2_545 3_655 ?
O9 K3 O10 62.10(7) . 12_656 ?
O9 K3 O10 45.43(6) 2_545 11_546 ?
O9 K3 O10 62.10(7) 2_545 10_556 ?
O9 K3 O10 45.43(6) 3_655 12_656 ?
O9 K3 O10 45.43(6) . 10_556 ?
O9 K3 O10 102.01(7) 3_655 10_556 ?
O9 K3 O10 62.10(7) 3_655 11_546 ?
O9 K3 O10 102.01(7) 2_545 12_656 ?
O9 K3 O10 102.01(7) . 11_546 ?
O9 K3 O8 171.05(7) 2_545 . ?
O9 K3 O8 123.17(7) . 2_545 ?
O9 K3 O8 112.75(7) . . ?
O9 K3 O8 171.05(7) 3_655 2_545 ?
O9 K3 O8 112.75(7) 2_545 2_545 ?
O9 K3 O8 171.05(7) . 3_655 ?
O9 K3 O8 112.75(7) 3_655 3_655 ?
O9 K3 O8 123.16(7) 3_655 . ?
O9 K3 O8 123.17(7) 2_545 3_655 ?
O9 K3 O7 120.18(7) 2_545 3_655 ?
O9 K3 O7 127.58(7) 3_655 2_545 ?
O9 K3 O7 127.58(7) 2_545 . ?
O9 K3 O7 74.00(6) 3_655 3_655 ?
O9 K3 O7 74.00(6) . . ?
O9 K3 O7 120.17(7) 3_655 . ?
O9 K3 O7 127.58(7) . 3_655 ?
O9 K3 O7 120.18(7) . 2_545 ?
O9 K3 O7 74.00(6) 2_545 2_545 ?
O9 K3 O9 62.03(8) 2_545 3_655 ?
O9 K3 O9 62.03(8) . 3_655 ?
O9 K3 O9 62.03(8) . 2_545 ?
K2 Cl2 K3 174.329(18) . . ?
O6 Cl2 K2 57.21(11) . . ?
O6 Cl2 K3 127.65(12) . . ?
O6 Cl2 O8 109.20(14) . . ?
O8 Cl2 K2 125.41(10) . . ?
O8 Cl2 K3 51.81(9) . . ?
O5 Cl2 K2 51.38(10) . . ?
O5 Cl2 K3 123.61(10) . . ?
O5 Cl2 O6 108.59(15) . . ?
O5 Cl2 O8 109.71(14) . . ?
O7 Cl2 K2 125.50(11) . . ?
O7 Cl2 K3 57.28(11) . . ?
O7 Cl2 O6 110.01(16) . . ?
O7 Cl2 O8 109.01(14) . . ?
O7 Cl2 O5 110.31(15) . . ?
O2 K1 O2 123.36(6) 2_645 9_546 ?
O2 K1 O2 123.36(6) . 9_546 ?
O2 K1 O2 180.0 9_546 3_765 ?
O2 K1 O2 123.36(6) . 8_666 ?
O2 K1 O2 123.36(6) 2_645 7_756 ?
O2 K1 O2 123.36(6) 7_756 3_765 ?
O2 K1 O2 56.64(6) 8_666 9_546 ?
O2 K1 O2 56.64(6) 7_756 9_546 ?
O2 K1 O2 123.36(6) 8_666 3_765 ?
O2 K1 O2 56.64(6) . 3_765 ?
O2 K1 O2 180.0 8_666 2_645 ?
O2 K1 O2 56.64(6) 2_645 3_765 ?
O2 K1 O2 180.0 . 7_756 ?
O2 K1 O2 56.64(6) 8_666 7_756 ?
O2 K1 O2 56.64(6) . 2_645 ?
O1 K1 O2 81.33(6) 9_546 2_645 ?
O1 K1 O2 81.33(6) 8_666 . ?
O1 K1 O2 111.64(6) 8_666 3_765 ?
O1 K1 O2 98.67(6) 3_765 2_645 ?
O1 K1 O2 43.65(5) 8_666 8_666 ?
O1 K1 O2 111.64(6) 7_756 2_645 ?
O1 K1 O2 81.33(6) 7_756 3_765 ?
O1 K1 O2 68.36(6) . 2_645 ?
O1 K1 O2 98.67(6) 7_756 9_546 ?
O1 K1 O2 98.67(6) 2_645 . ?
O1 K1 O2 98.67(6) 9_546 8_666 ?
O1 K1 O2 111.64(6) 9_546 . ?
O1 K1 O2 136.35(5) 9_546 3_765 ?
O1 K1 O2 98.67(6) 8_666 7_756 ?
O1 K1 O2 68.36(6) 7_756 8_666 ?
O1 K1 O2 81.33(6) 2_645 7_756 ?
O1 K1 O2 43.65(5) 2_645 2_645 ?
O1 K1 O2 68.36(6) 9_546 7_756 ?
O1 K1 O2 81.33(6) . 9_546 ?
O1 K1 O2 111.64(6) 3_765 7_756 ?
O1 K1 O2 136.35(5) 2_645 8_666 ?
O1 K1 O2 136.35(5) . 7_756 ?
O1 K1 O2 81.33(6) 3_765 8_666 ?
O1 K1 O2 68.36(6) 3_765 . ?
O1 K1 O2 68.36(6) 2_645 3_765 ?
O1 K1 O2 136.35(5) 7_756 . ?
O1 K1 O2 43.65(5) 3_765 3_765 ?
O1 K1 O2 43.65(5) . . ?
O1 K1 O2 98.67(6) . 3_765 ?
O1 K1 O2 68.36(6) 8_666 9_546 ?
O1 K1 O2 111.64(6) . 8_666 ?
O1 K1 O2 111.64(6) 2_645 9_546 ?
O1 K1 O2 136.35(5) 8_666 2_645 ?
O1 K1 O2 43.65(5) 9_546 9_546 ?
O1 K1 O2 136.35(5) 3_765 9_546 ?
O1 K1 O2 43.65(5) 7_756 7_756 ?
O1 K1 O1 180.00(8) 9_546 3_765 ?
O1 K1 O1 106.79(5) 3_765 . ?
O1 K1 O1 73.21(5) 8_666 3_765 ?
O1 K1 O1 106.79(5) 8_666 7_756 ?
O1 K1 O1 106.79(5) 8_666 9_546 ?
O1 K1 O1 73.21(5) 2_645 7_756 ?
O1 K1 O1 73.21(5) 9_546 . ?
O1 K1 O1 106.79(5) 9_546 7_756 ?
O1 K1 O1 180.00(7) 7_756 . ?
O1 K1 O1 73.21(5) 3_765 7_756 ?
O1 K1 O1 73.21(5) 2_645 9_546 ?
O1 K1 O1 73.21(5) 8_666 . ?
O1 K1 O1 106.79(5) 2_645 3_765 ?
O1 K1 O1 106.79(5) 2_645 . ?
O1 K1 O1 180.0 8_666 2_645 ?
K3 Cl3 K3 82.72(3) 10_556 . ?
O11 Cl3 K3 128.40(7) . 10_556 ?
O11 Cl3 K3 128.40(7) . . ?
O10 Cl3 K3 56.14(10) . 10_556 ?
O10 Cl3 K3 121.52(9) 10_556 10_556 ?
O10 Cl3 K3 121.52(9) . . ?
O10 Cl3 K3 56.14(10) 10_556 . ?
O10 Cl3 O11 110.02(11) 10_556 . ?
O10 Cl3 O11 110.02(11) . . ?
O10 Cl3 O10 109.6(2) 10_556 . ?
O10 Cl3 O9 108.71(12) . . ?
O10 Cl3 O9 108.71(12) 10_556 . ?
O9 Cl3 K3 52.67(7) . 10_556 ?
O9 Cl3 K3 52.67(7) . . ?
O9 Cl3 O11 109.74(18) . . ?
C2 N1 C2 108.90(15) . 3_655 ?
C2 N1 C2 108.90(15) 2_545 3_655 ?
C2 N1 C2 108.90(15) 2_545 . ?
C1 N1 C2 110.03(14) . 2_545 ?
C1 N1 C2 110.03(14) . 3_655 ?
C1 N1 C2 110.04(14) . . ?
Cl1 O2 K1 92.73(11) . . ?
C5 N4 C5 108.97(15) . 2_645 ?
C5 N4 C5 108.97(15) 3_765 2_645 ?
C5 N4 C5 108.97(15) . 3_765 ?
C5 N4 C6 109.97(15) 3_765 . ?
C5 N4 C6 109.97(15) 2_645 . ?
C5 N4 C6 109.97(15) . . ?
Cl2 O6 K2 100.29(13) . . ?
Cl1 O1 K1 113.34(12) . . ?
Cl3 O10 K3 101.00(11) . 10_556 ?
Cl1 O4 K2 114.45(13) . . ?
Cl2 O8 K3 106.32(11) . . ?
Cl2 O5 K2 106.86(12) . . ?
Cl2 O7 K3 100.52(13) . . ?
Cl1 O3 K2 94.53(13) . . ?
C3 N2 H2 109.3 2_545 . ?
C3 N2 H2 109.3 3_655 . ?
C3 N2 H2 109.3 . . ?
C3 N2 C3 109.63(16) 2_545 . ?
C3 N2 C3 109.63(16) 2_545 3_655 ?
C3 N2 C3 109.63(16) 3_655 . ?
C4 N3 H3 109.3 2_645 . ?
C4 N3 H3 109.3 3_765 . ?
C4 N3 H3 109.3 . . ?
C4 N3 C4 109.61(16) 3_765 2_645 ?
C4 N3 C4 109.61(16) . 3_765 ?
C4 N3 C4 109.61(16) . 2_645 ?
K3 O9 K3 106.97(10) 10_556 . ?
Cl3 O9 K3 104.74(9) . . ?
Cl3 O9 K3 104.74(9) . 10_556 ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 109.8(2) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
N4 C5 H5A 109.8 . . ?
N4 C5 H5B 109.8 . . ?
N4 C5 C4 109.4(2) . . ?
H5A C5 H5B 108.2 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
N3 C4 C5 108.4(2) . . ?
N3 C4 H4A 110.0 . . ?
N3 C4 H4B 110.0 . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N2 C3 C2 109.1(2) . . ?
N2 C3 H3B 109.9 . . ?
N2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C2 C3 H3A 109.9 . . ?
H3B C3 H3A 108.3 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1C C1 H1A 109.5 . . ?
H1C C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N6 N5 C10 64.9(3) . 10_556 ?
N6 N5 C10 64.9(3) . 12_666 ?
N6 N5 C10 64.9(3) . 11_656 ?
C10 N5 C10 103.3(4) 11_656 10_556 ?
C10 N5 C10 103.3(4) 11_656 12_666 ?
C10 N5 C10 103.3(4) 12_666 10_556 ?
N6 C9 N6 50.7(6) . 10_556 ?
N6 C9 C10 64.2(4) . 10_556 ?
N6 C9 C10 108.8(8) 10_556 10_556 ?
N6 C9 C10 108.8(8) . . ?
N6 C9 C10 64.2(4) 10_556 . ?
C10 C9 C10 124.5(15) . 10_556 ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 N6 C9 115.3(3) . . ?
N5 N6 C9 115.3(3) . 3_665 ?
N5 N6 C9 115.3(3) . 2_655 ?
N5 N6 C10 63.6(3) . 11_656 ?
N5 N6 C7 18.0(9) . 2_655 ?
N5 N6 C7 18.0(9) . 3_665 ?
N5 N6 C8 107.2(4) . 3_665 ?
N5 N6 C8 107.2(4) . 2_655 ?
C9 N6 C9 103.0(3) 2_655 3_665 ?
C9 N6 C9 103.0(3) 2_655 . ?
C9 N6 C9 103.0(3) 3_665 . ?
C9 N6 C10 152.5(8) . 11_656 ?
C9 N6 C10 59.0(4) 2_655 11_656 ?
C9 N6 C10 101.5(7) 3_665 11_656 ?
C9 N6 C8 89.1(8) . 3_665 ?
C9 N6 C8 22.6(8) 2_655 2_655 ?
C9 N6 C8 89.1(8) 3_665 2_655 ?
C9 N6 C8 22.6(8) 3_665 3_665 ?
C9 N6 C8 124.0(8) . 2_655 ?
C9 N6 C8 124.0(8) 2_655 3_665 ?
N6 N6 N5 180.0 10_556 . ?
N6 N6 C9 64.7(3) 10_556 . ?
N6 N6 C9 64.7(3) 10_556 2_655 ?
N6 N6 C9 64.7(3) 10_556 3_665 ?
N6 N6 C10 116.4(3) 10_556 11_656 ?
N6 N6 C7 162.0(10) 10_556 2_655 ?
N6 N6 C7 162.0(9) 10_556 3_665 ?
N6 N6 C7 162.0(9) 10_556 . ?
N6 N6 C8 72.8(4) 10_556 2_655 ?
N6 N6 C8 72.8(4) 10_556 3_665 ?
N6 N6 C8 72.8(4) 10_556 . ?
C7 N6 C9 131.8(12) . 2_655 ?
C7 N6 C9 111.6(13) 3_665 2_655 ?
C7 N6 C9 100.8(9) 2_655 2_655 ?
C7 N6 C10 53.7(13) 3_665 11_656 ?
C7 N6 C10 81.5(10) . 11_656 ?
C7 N6 C10 58.0(12) 2_655 11_656 ?
C7 N6 C7 31.1(16) 3_665 . ?
C7 N6 C7 31.1(16) . 2_655 ?
C7 N6 C7 31.1(16) 3_665 2_655 ?
C7 N6 C8 125.2(10) . 2_655 ?
C7 N6 C8 97.8(10) . . ?
C7 N6 C8 97.4(13) 2_655 . ?
C7 N6 C8 97.8(10) 2_655 2_655 ?
C7 N6 C8 97.4(13) 3_665 2_655 ?
C7 N6 C8 125.2(10) 3_665 . ?
C8 N6 C10 130.0(4) . 11_656 ?
C8 N6 C10 44.1(5) 2_655 11_656 ?
C8 N6 C10 118.0(4) 3_665 11_656 ?
C8 N6 C8 111.7(4) 2_655 . ?
C8 N6 C8 111.7(4) 3_665 . ?
N5 C10 N6 51.5(3) 10_556 10_556 ?
N5 C10 C7 5.4(7) 10_556 12_666 ?
C9 C10 N5 102.7(6) . 10_556 ?
C9 C10 N6 56.8(4) . 10_556 ?
C9 C10 C7 98.8(7) . 12_666 ?
N6 C10 C7 46.4(5) 10_556 12_666 ?
C7 C10 C8 115.0(9) 10_556 . ?
C7 C10 C8 121.0(7) 11_656 . ?
C8 C10 C7 121.5(8) 10_556 11_656 ?
C8 C10 C8 2.06(15) 10_556 . ?
N6 C7 C10 65.4(8) . 10_556 ?
N6 C7 C10 52.1(6) . 11_656 ?
C10 C7 N6 68.0(9) 12_666 . ?
C10 C7 C10 118.7(11) 12_666 10_556 ?
C10 C7 C10 92.1(11) 12_666 11_656 ?
C10 C7 C10 89.2(10) 10_556 11_656 ?
C7 C7 N6 74.4(8) 3_665 . ?
C7 C7 N6 74.4(8) 2_655 . ?
C7 C7 C10 31(2) 3_665 11_656 ?
C7 C7 C10 40(3) 2_655 11_656 ?
N6 C8 N6 47.1(4) . 10_556 ?
N6 C8 C10 106.4(5) . . ?
C10 C8 N6 118.7(5) 10_556 10_556 ?
C10 C8 N6 72.2(5) 10_556 . ?
C10 C8 N6 59.6(4) . 10_556 ?
C10 C8 C10 165.4(8) 10_556 . ?
C8 C8 N6 107.2(4) 10_556 . ?
C8 C8 C10 6.3(3) 10_556 . ?
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
Cl1 K2 3.7421(8) . ?
Cl1 K1 3.6838(5) . ?
Cl1 O2 1.4359(19) . ?
Cl1 O1 1.427(2) . ?
Cl1 O4 1.433(2) . ?
Cl1 O3 1.420(2) . ?
K2 O6 3.150(3) 3_665 ?
K2 O6 3.150(3) 2_655 ?
K2 O6 3.150(3) . ?
K2 O4 2.915(2) 2_655 ?
K2 O4 2.915(2) 3_665 ?
K2 O4 2.915(2) . ?
K2 O5 3.010(2) . ?
K2 O5 3.010(2) 3_665 ?
K2 O5 3.010(2) 2_655 ?
K2 O3 3.352(3) . ?
K2 O3 3.352(3) 3_665 ?
K2 O3 3.352(3) 2_655 ?
K3 O10 3.053(2) 10_556 ?
K3 O10 3.053(2) 11_546 ?
K3 O10 3.053(2) 12_656 ?
K3 O8 3.040(2) . ?
K3 O8 3.040(2) 2_545 ?
K3 O8 3.040(2) 3_655 ?
K3 O7 3.176(3) 2_545 ?
K3 O7 3.176(3) . ?
K3 O7 3.176(3) 3_655 ?
K3 O9 2.967(2) 3_655 ?
K3 O9 2.968(2) . ?
K3 O9 2.968(2) 2_545 ?
Cl2 O6 1.433(2) . ?
Cl2 O8 1.441(2) . ?
Cl2 O5 1.428(2) . ?
Cl2 O7 1.427(2) . ?
K1 O2 3.325(2) 3_765 ?
K1 O2 3.325(2) 9_546 ?
K1 O2 3.325(2) 8_666 ?
K1 O2 3.325(2) 2_645 ?
K1 O2 3.325(2) 7_756 ?
K1 O2 3.325(2) . ?
K1 O1 2.878(2) 7_756 ?
K1 O1 2.878(2) 2_645 ?
K1 O1 2.878(2) 8_666 ?
K1 O1 2.878(2) 3_765 ?
K1 O1 2.878(2) . ?
K1 O1 2.878(2) 9_546 ?
Cl3 O11 1.435(3) . ?
Cl3 O10 1.428(2) 10_556 ?
Cl3 O10 1.429(2) . ?
Cl3 O9 1.434(3) . ?
N1 C2 1.501(2) 2_545 ?
N1 C2 1.501(2) 3_655 ?
N1 C2 1.501(2) . ?
N1 C1 1.493(5) . ?
N4 C5 1.496(3) 3_765 ?
N4 C5 1.496(3) 2_645 ?
N4 C5 1.496(3) . ?
N4 C6 1.497(5) . ?
N2 H2 0.9800 . ?
N2 C3 1.494(3) . ?
N2 C3 1.493(3) 2_545 ?
N2 C3 1.493(3) 3_655 ?
N3 H3 0.9800 . ?
N3 C4 1.494(3) 3_765 ?
N3 C4 1.494(3) 2_645 ?
N3 C4 1.494(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.507(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.517(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C1 H1C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
N5 N6 1.369(8) . ?
N5 C10 1.567(7) 11_656 ?
N5 C10 1.567(7) 12_666 ?
N5 C10 1.567(7) 10_556 ?
C9 N6 1.473(9) . ?
C9 N6 1.473(9) 10_556 ?
C9 C10 1.509(8) . ?
C9 C10 1.509(8) 10_556 ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N6 N6 1.261(11) 10_556 ?
N6 C10 1.585(6) 11_656 ?
N6 C7 1.454(9) 3_665 ?
N6 C7 1.454(9) 2_655 ?
N6 C7 1.454(9) . ?
N6 C8 1.493(5) 3_665 ?
N6 C8 1.493(5) 2_655 ?
N6 C8 1.493(5) . ?
C10 C7 1.99(2) 12_666 ?
C10 C7 1.38(3) 11_656 ?
C10 C7 1.48(3) 10_556 ?
C10 C8 1.535(8) . ?
C10 C8 1.158(13) 10_556 ?
C7 C7 0.78(4) 3_665 ?
C7 C7 0.78(4) 2_655 ?
C8 C8 0.380(18) 10_556 ?
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
K2 Cl1 O2 K1 -173.35(3) . . . . ?
K2 Cl1 O1 K1 174.33(3) . . . . ?
K2 Cl2 O8 K3 -173.82(3) . . . . ?
K2 Cl2 O7 K3 174.02(3) . . . . ?
K3 Cl2 O6 K2 176.43(3) . . . . ?
K3 Cl2 O5 K2 -176.70(3) . . . . ?
K3 Cl3 O10 K3 -53.80(11) . . . 10_556 ?
K3 Cl3 O9 K3 112.41(16) . . . 10_556 ?
K3 Cl3 O9 K3 -112.41(16) 10_556 . . . ?
K1 Cl1 O4 K2 170.49(3) . . . . ?
K1 Cl1 O3 K2 -171.08(3) . . . . ?
N1 C2 C3 N2 7.4(3) . . . . ?
O2 Cl1 O1 K1 7.32(16) . . . . ?
O2 Cl1 O4 K2 -117.33(13) . . . . ?
O2 Cl1 O3 K2 117.58(12) . . . . ?
O11 Cl3 O10 K3 123.48(13) . . . 10_556 ?
O11 Cl3 O9 K3 123.79(8) . . . . ?
O11 Cl3 O9 K3 -123.79(8) . . . 10_556 ?
N4 C5 C4 N3 13.5(3) . . . . ?
O6 Cl2 O8 K3 123.30(14) . . . . ?
O6 Cl2 O5 K2 -0.83(16) . . . . ?
O6 Cl2 O7 K3 -122.60(13) . . . . ?
O1 Cl1 O2 K1 -5.81(13) . . . . ?
O1 Cl1 O4 K2 122.85(13) . . . . ?
O1 Cl1 O3 K2 -120.88(12) . . . . ?
O10 Cl3 O10 K3 -115.42(13) 10_556 . . 10_556 ?
O10 Cl3 O9 K3 -115.84(11) . . . . ?
O10 Cl3 O9 K3 115.84(11) 10_556 . . 10_556 ?
O10 Cl3 O9 K3 3.43(15) 10_556 . . . ?
O10 Cl3 O9 K3 -3.43(15) . . . 10_556 ?
O4 Cl1 O2 K1 -124.87(11) . . . . ?
O4 Cl1 O1 K1 126.83(13) . . . . ?
O4 Cl1 O3 K2 -1.70(13) . . . . ?
O8 Cl2 O6 K2 120.37(12) . . . . ?
O8 Cl2 O5 K2 -120.11(12) . . . . ?
O8 Cl2 O7 K3 -2.89(15) . . . . ?
O5 Cl2 O6 K2 0.77(15) . . . . ?
O5 Cl2 O8 K3 -117.80(12) . . . . ?
O5 Cl2 O7 K3 117.63(12) . . . . ?
O7 Cl2 O6 K2 -120.04(13) . . . . ?
O7 Cl2 O8 K3 3.09(16) . . . . ?
O7 Cl2 O5 K2 119.80(14) . . . . ?
O3 Cl1 O2 K1 116.45(13) . . . . ?
O3 Cl1 O1 K1 -114.12(15) . . . . ?
O3 Cl1 O4 K2 2.14(16) . . . . ?
O9 Cl3 O10 K3 3.28(15) . . . 10_556 ?
C2 N1 C2 C3 54.9(3) 3_655 . . . ?
C2 N1 C2 C3 -63.7(2) 2_545 . . . ?
C5 N4 C5 C4 -67.5(2) 3_765 . . . ?
C5 N4 C5 C4 51.3(3) 2_645 . . . ?
C4 N3 C4 C5 52.2(3) 3_765 . . . ?
C4 N3 C4 C5 -68.2(3) 2_645 . . . ?
C3 N2 C3 C2 55.8(3) 2_545 . . . ?
C3 N2 C3 C2 -64.6(3) 3_655 . . . ?
C1 N1 C2 C3 175.57(18) . . . . ?
C6 N4 C5 C4 171.92(17) . . . . ?
N6 C9 N6 N5 180.000(5) 10_556 . . . ?
N6 C9 N6 C9 53.4(3) 10_556 . . 3_665 ?
N6 C9 N6 C9 -53.4(3) 10_556 . . 2_655 ?
N6 C9 N6 C10 -99.0(11) 10_556 . . 11_656 ?
N6 C9 C10 N5 -24.5(6) 10_556 . . 10_556 ?
N6 C9 C10 N5 -49.2(12) . . . 10_556 ?
N6 C9 C10 N6 -24.8(7) . . . 10_556 ?
N6 N6 C7 C10 77(4) 10_556 . . 10_556 ?
N6 N6 C7 C10 -62(4) 10_556 . . 12_666 ?
N6 N6 C7 C10 -173(4) 10_556 . . 11_656 ?
N6 N6 C7 C7 148.74(11) 10_556 . . 2_655 ?
N6 N6 C7 C7 -148.73(12) 10_556 . . 3_665 ?
N6 N6 C8 C10 6.5(4) 10_556 . . . ?
N6 N6 C8 C10 171.3(5) 10_556 . . 10_556 ?
N6 N6 C8 C8 -0.004(11) 10_556 . . 10_556 ?
N6 C10 C8 N6 -5.5(3) 10_556 . . . ?
N6 C10 C8 C10 -88(3) 10_556 . . 10_556 ?
N6 C10 C8 C8 92(3) 10_556 . . 10_556 ?
C10 N5 N6 C9 149.4(9) 10_556 . . 3_665 ?
C10 N5 N6 C9 -90.6(9) 10_556 . . 2_655 ?
C10 N5 N6 C9 29.4(9) 12_666 . . 3_665 ?
C10 N5 N6 C9 29.4(9) 11_656 . . 2_655 ?
C10 N5 N6 C9 149.4(9) 12_666 . . 2_655 ?
C10 N5 N6 C9 -90.6(9) 12_666 . . . ?
C10 N5 N6 C9 -90.6(9) 11_656 . . 3_665 ?
C10 N5 N6 C9 29.4(9) 10_556 . . . ?
C10 N5 N6 C9 149.4(9) 11_656 . . . ?
C10 N5 N6 C10 -120.000(5) 10_556 . . 11_656 ?
C10 N5 N6 C10 120.000(5) 12_666 . . 11_656 ?
C10 C9 N6 N5 -30.8(8) 10_556 . . . ?
C10 C9 N6 N5 -150.8(7) . . . . ?
C10 C9 N6 C9 -157.4(9) 10_556 . . 3_665 ?
C10 C9 N6 C9 -24.3(8) . . . 2_655 ?
C10 C9 N6 C9 95.8(9) 10_556 . . 2_655 ?
C10 C9 N6 C9 82.6(7) . . . 3_665 ?
C10 C9 N6 N6 149.2(8) 10_556 . . 10_556 ?
C10 C9 N6 N6 29.2(7) . . . 10_556 ?
C10 C9 N6 C10 50.2(11) 10_556 . . 11_656 ?
C10 C9 N6 C10 -69.9(16) . . . 11_656 ?
C10 C9 C10 N5 -120.4(9) 10_556 . . 10_556 ?
C10 C9 C10 N6 -95.9(9) 10_556 . . 10_556 ?
C10 N6 C7 C10 -109.6(7) 11_656 . . 10_556 ?
C10 N6 C7 C10 111.4(8) 11_656 . . 12_666 ?
C10 N6 C7 C7 -38(4) 11_656 . . 2_655 ?
C10 N6 C7 C7 25(4) 11_656 . . 3_665 ?
C10 N6 C8 N6 -110.4(5) 11_656 . . 10_556 ?
C10 N6 C8 C10 60.9(7) 11_656 . . 10_556 ?
C10 N6 C8 C10 -103.9(7) 11_656 . . . ?
C10 N6 C8 C8 -110.4(5) 11_656 . . 10_556 ?
C7 N6 C7 C10 149(4) 2_655 . . 12_666 ?
C7 N6 C7 C10 -25(4) 3_665 . . 11_656 ?
C7 N6 C7 C10 -134(4) 3_665 . . 10_556 ?
C7 N6 C7 C10 -72(4) 2_655 . . 10_556 ?
C7 N6 C7 C10 87(4) 3_665 . . 12_666 ?
C7 N6 C7 C10 38(4) 2_655 . . 11_656 ?
C7 N6 C7 C7 -62.5(3) 3_665 . . 2_655 ?
C7 N6 C7 C7 62.5(3) 2_655 . . 3_665 ?
C7 N6 C8 N6 -179.7(15) 3_665 . . 10_556 ?
C7 N6 C8 N6 164.2(11) . . . 10_556 ?
C7 N6 C8 N6 -164.4(9) 2_655 . . 10_556 ?
C7 N6 C8 C10 170.7(12) . . . . ?
C7 N6 C8 C10 -8.4(16) 3_665 . . 10_556 ?
C7 N6 C8 C10 -24.5(12) . . . 10_556 ?
C7 N6 C8 C10 6.9(10) 2_655 . . 10_556 ?
C7 N6 C8 C10 -173.2(16) 3_665 . . . ?
C7 N6 C8 C10 -157.9(10) 2_655 . . . ?
C7 N6 C8 C8 164.2(11) . . . 10_556 ?
C7 N6 C8 C8 -164.4(9) 2_655 . . 10_556 ?
C7 N6 C8 C8 -179.7(15) 3_665 . . 10_556 ?
C7 C10 C8 N6 -9.1(11) 12_666 . . . ?
C7 C10 C8 N6 -3.6(10) 12_666 . . 10_556 ?
C7 C10 C8 N6 5.2(13) 11_656 . . . ?
C7 C10 C8 N6 10.7(12) 11_656 . . 10_556 ?
C7 C10 C8 N6 -30.0(12) 10_556 . . . ?
C7 C10 C8 N6 -24.5(10) 10_556 . . 10_556 ?
C7 C10 C8 C10 -77(3) 11_656 . . 10_556 ?
C7 C10 C8 C10 -91(3) 12_666 . . 10_556 ?
C7 C10 C8 C10 -112(3) 10_556 . . 10_556 ?
C7 C10 C8 C8 68(3) 10_556 . . 10_556 ?
C7 C10 C8 C8 103(3) 11_656 . . 10_556 ?
C7 C10 C8 C8 89(3) 12_666 . . 10_556 ?
C8 N6 C7 C10 -119.1(7) . . . 12_666 ?
C8 N6 C7 C10 -117.3(4) 3_665 . . 11_656 ?
C8 N6 C7 C10 129.5(4) . . . 11_656 ?
C8 N6 C7 C10 -103.7(9) 2_655 . . 10_556 ?
C8 N6 C7 C10 133.1(7) 3_665 . . 10_556 ?
C8 N6 C7 C10 19.9(9) . . . 10_556 ?
C8 N6 C7 C10 5.9(11) 2_655 . . 11_656 ?
C8 N6 C7 C10 -5.9(9) 3_665 . . 12_666 ?
C8 N6 C7 C10 117.3(9) 2_655 . . 12_666 ?
C8 N6 C7 C7 154(4) . . . 3_665 ?
C8 N6 C7 C7 -93(4) 3_665 . . 3_665 ?
C8 N6 C7 C7 30(5) 2_655 . . 3_665 ?
C8 N6 C7 C7 -32(5) 2_655 . . 2_655 ?
C8 N6 C7 C7 -155(4) 3_665 . . 2_655 ?
C8 N6 C7 C7 91(4) . . . 2_655 ?
C8 N6 C8 N6 62.9(5) 3_665 . . 10_556 ?
C8 N6 C8 N6 -62.9(5) 2_655 . . 10_556 ?
C8 N6 C8 C10 108.4(7) 2_655 . . 10_556 ?
C8 N6 C8 C10 69.4(6) 3_665 . . . ?
C8 N6 C8 C10 -125.8(7) 3_665 . . 10_556 ?
C8 N6 C8 C10 -56.4(7) 2_655 . . . ?
C8 N6 C8 C8 62.9(5) 3_665 . . 10_556 ?
C8 N6 C8 C8 -62.9(5) 2_655 . . 10_556 ?
C8 C10 C8 N6 -98(3) 10_556 . . . ?
C8 C10 C8 N6 -92(3) 10_556 . . 10_556 ?
C8 C10 C8 C10 -179.97(11) 10_556 . . 10_556 ?
