#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:16:02 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/70/7237081.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_7237081
loop_
_publ_author_name
'Chen, Shao-Li'
'Shang, Yu'
'He, Chun-Ting'
'Sun, Lin-Ying'
'Ye, Zi-Ming'
'Zhang, Wei-Xiong'
'Chen, Xiao-Ming'
_publ_section_title
;
 Optimizing the oxygen balance by changing the A-site cations in molecular
 perovskite high-energetic materials
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7458
_journal_paper_doi               10.1039/C8CE01350K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'Cl3 K O12, C6 H14 N2 O'
_chemical_formula_sum            'C6 H14 Cl3 K N2 O13'
_chemical_formula_weight         467.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-10 deposited with the CCDC.
2018-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.171(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6921(5)
_cell_length_b                   10.4526(4)
_cell_length_c                   10.0448(3)
_cell_measurement_reflns_used    4150
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      34.2290
_cell_measurement_theta_min      3.9080
_cell_volume                     1542.26(9)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13406
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.629
_diffrn_reflns_theta_min         3.390
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0759
_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)+(0.1091P)²+1.1589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4466
_reflns_number_total             6075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01350k2.cif
_cod_data_source_block           dap-o2
_cod_database_code               7237081
_shelx_shelxl_version_number     2014/7
_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   0.834
_shelx_estimated_absorpt_t_min   0.813
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B)
2.c Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
K1 K 0.0000 0.5000 0.5000 0.0265(2) Uani 1 2 d S T P
Cl1 Cl -0.00309(5) 0.25391(7) 0.75533(7) 0.01949(16) Uani 1 1 d . . .
K2 K 0.5000 0.5000 0.5000 0.0323(3) Uani 1 2 d S T P
Cl3 Cl 0.51996(5) 0.75347(7) 0.24756(8) 0.02227(17) Uani 1 1 d . . .
Cl2 Cl 0.24348(5) 0.48671(7) 0.53222(8) 0.02108(17) Uani 1 1 d . . .
O3 O 0.01174(19) 0.2141(3) 0.6207(2) 0.0321(6) Uani 1 1 d . . .
O6 O 0.18309(18) 0.5671(2) 0.4551(3) 0.0309(5) Uani 1 1 d . . .
O2 O 0.07575(18) 0.2248(3) 0.8376(3) 0.0308(5) Uani 1 1 d . . .
O4 O -0.0195(2) 0.3897(2) 0.7569(3) 0.0344(6) Uani 1 1 d . . .
O8 O 0.31251(18) 0.4383(3) 0.4469(3) 0.0334(6) Uani 1 1 d . . .
O11 O 0.5131(2) 0.7330(3) 0.1048(3) 0.0406(7) Uani 1 1 d . . .
O1 O -0.08035(19) 0.1877(3) 0.8073(3) 0.0376(6) Uani 1 1 d . . .
O7 O 0.2842(2) 0.5560(3) 0.6404(3) 0.0404(7) Uani 1 1 d . . .
O5 O 0.1913(2) 0.3806(3) 0.5855(3) 0.0352(6) Uani 1 1 d . . .
O13 O 0.33679(19) 0.7044(2) 0.0126(3) 0.0357(6) Uani 1 1 d . . .
H13 H 0.3906 0.6902 0.0347 0.054 Uiso 1 1 calc GR . .
O12 O 0.5140(2) 0.8877(3) 0.2735(3) 0.0437(7) Uani 1 1 d . . .
O9 O 0.4472(2) 0.6871(3) 0.3092(3) 0.0415(7) Uani 1 1 d . . .
O10 O 0.6054(2) 0.7044(3) 0.2965(3) 0.0459(8) Uani 1 1 d . . .
N1 N 0.28658(18) 0.5901(2) 0.0194(3) 0.0199(5) Uani 1 1 d . . .
N2 N 0.19040(18) 0.3942(3) 0.0208(3) 0.0221(5) Uani 1 1 d . . .
H2 H 0.1521 0.3163 0.0218 0.027 Uiso 1 1 calc R . .
C1 C 0.3366(2) 0.4831(3) -0.0470(4) 0.0256(6) Uani 1 1 d . . .
H1A H 0.3887 0.4561 0.0086 0.031 Uiso 1 1 calc R . .
H1B H 0.3591 0.5114 -0.1333 0.031 Uiso 1 1 calc R . .
C2 C 0.2695(2) 0.3717(3) -0.0663(4) 0.0272(6) Uani 1 1 d . . .
H2A H 0.2491 0.3668 -0.1596 0.033 Uiso 1 1 calc R . .
H2B H 0.2992 0.2907 -0.0424 0.033 Uiso 1 1 calc R . .
C4 C 0.1345(2) 0.5041(3) -0.0311(4) 0.0265(7) Uani 1 1 d . . .
H4A H 0.0885 0.5280 0.0336 0.032 Uiso 1 1 calc R . .
H4B H 0.1033 0.4801 -0.1146 0.032 Uiso 1 1 calc R . .
C3 C 0.1994(2) 0.6167(3) -0.0546(4) 0.0254(6) Uani 1 1 d . . .
H3A H 0.2108 0.6258 -0.1500 0.030 Uiso 1 1 calc R . .
H3B H 0.1724 0.6964 -0.0226 0.030 Uiso 1 1 calc R . .
C6 C 0.2230(3) 0.4231(3) 0.1606(3) 0.0281(7) Uani 1 1 d . . .
H6A H 0.2673 0.3586 0.1904 0.034 Uiso 1 1 calc R . .
H6B H 0.1717 0.4221 0.2213 0.034 Uiso 1 1 calc R . .
C5 C 0.2673(2) 0.5558(3) 0.1602(3) 0.0273(7) Uani 1 1 d . . .
H5A H 0.2262 0.6189 0.1988 0.033 Uiso 1 1 calc R . .
H5B H 0.3240 0.5546 0.2133 0.033 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 K1 O3 180.0 3_566 .
O6 K1 O3 75.76(7) 3_566 .
O6 K1 O3 104.24(7) . .
O6 K1 O3 104.23(7) 3_566 3_566
O6 K1 O3 75.76(7) . 3_566
O6 K1 O6 180.0 3_566 .
O6 K1 O2 75.49(7) . 4_565
O6 K1 O2 75.49(7) 3_566 2_556
O6 K1 O2 104.51(7) . 2_556
O6 K1 O2 104.51(7) 3_566 4_565
O6 K1 O4 68.96(8) 3_566 .
O6 K1 O4 111.04(8) 3_566 3_566
O6 K1 O4 111.04(8) . .
O6 K1 O4 68.96(8) . 3_566
O6 K1 O1 115.17(8) 3_566 2_556
O6 K1 O1 64.83(8) 3_566 4_565
O6 K1 O1 115.17(8) . 4_565
O6 K1 O1 64.83(8) . 2_556
O6 K1 O5 45.62(7) 3_566 3_566
O6 K1 O5 45.62(7) . .
O6 K1 O5 134.38(7) . 3_566
O6 K1 O5 134.38(7) 3_566 .
O2 K1 O3 121.63(7) 2_556 .
O2 K1 O3 58.37(7) 4_565 .
O2 K1 O3 58.37(7) 2_556 3_566
O2 K1 O3 121.63(7) 4_565 3_566
O2 K1 O2 180.00(8) 4_565 2_556
O2 K1 O5 61.09(7) 2_556 3_566
O2 K1 O5 118.91(7) 2_556 .
O2 K1 O5 118.91(7) 4_565 3_566
O2 K1 O5 61.09(7) 4_565 .
O4 K1 O3 44.78(7) 3_566 3_566
O4 K1 O3 135.22(7) 3_566 .
O4 K1 O3 135.22(7) . 3_566
O4 K1 O3 44.78(7) . .
O4 K1 O2 102.42(7) 3_566 2_556
O4 K1 O2 77.58(7) . 2_556
O4 K1 O2 77.58(7) 3_566 4_565
O4 K1 O2 102.42(7) . 4_565
O4 K1 O4 180.0 3_566 .
O4 K1 O1 73.98(8) 3_566 4_565
O4 K1 O1 73.98(8) . 2_556
O4 K1 O1 106.02(8) . 4_565
O4 K1 O1 106.02(8) 3_566 2_556
O4 K1 O5 72.59(8) . .
O4 K1 O5 107.42(8) 3_566 .
O4 K1 O5 107.41(8) . 3_566
O4 K1 O5 72.58(8) 3_566 3_566
O1 K1 O3 110.36(7) 4_565 3_566
O1 K1 O3 110.36(7) 2_556 .
O1 K1 O3 69.64(7) 2_556 3_566
O1 K1 O3 69.64(7) 4_565 .
O1 K1 O2 45.36(7) 4_565 4_565
O1 K1 O2 134.64(7) 4_565 2_556
O1 K1 O2 45.36(7) 2_556 2_556
O1 K1 O2 134.64(7) 2_556 4_565
O1 K1 O1 180.00(9) 4_565 2_556
O1 K1 O5 75.32(7) 2_556 .
O1 K1 O5 104.68(7) 2_556 3_566
O1 K1 O5 104.68(7) 4_565 .
O1 K1 O5 75.32(7) 4_565 3_566
O5 K1 O3 120.35(7) 3_566 .
O5 K1 O3 59.65(7) 3_566 3_566
O5 K1 O3 120.35(7) . 3_566
O5 K1 O3 59.65(7) . .
O5 K1 O5 180.0 3_566 .
K1 Cl1 K1 177.43(2) 2_546 .
O3 Cl1 K1 62.36(12) . .
O3 Cl1 K1 115.30(13) . 2_546
O3 Cl1 O2 110.08(16) . .
O3 Cl1 O4 108.96(17) . .
O3 Cl1 O1 109.81(17) . .
O2 Cl1 K1 57.10(12) . 2_546
O2 Cl1 K1 122.18(12) . .
O4 Cl1 K1 135.68(12) . 2_546
O4 Cl1 K1 46.73(12) . .
O4 Cl1 O2 109.54(16) . .
O1 Cl1 K1 128.24(13) . .
O1 Cl1 K1 53.03(12) . 2_546
O1 Cl1 O2 108.75(17) . .
O1 Cl1 O4 109.68(19) . .
Cl3 K2 Cl3 180.0 4_576 2_645
O8 K2 Cl3 69.21(6) 3_666 4_576
O8 K2 Cl3 69.21(6) . 2_645
O8 K2 Cl3 110.79(6) . 4_576
O8 K2 Cl3 110.79(6) 3_666 2_645
O8 K2 O8 180.0 . 3_666
O8 K2 O11 109.30(9) . 4_576
O8 K2 O11 70.70(9) 3_666 4_576
O8 K2 O11 70.70(9) . 2_645
O8 K2 O11 109.30(9) 3_666 2_645
O8 K2 O12 72.14(9) . 2_645
O8 K2 O12 107.86(9) . 4_576
O8 K2 O12 107.86(9) 3_666 2_645
O8 K2 O12 72.14(9) 3_666 4_576
O8 K2 O10 61.11(7) . 3_666
O8 K2 O10 118.89(7) . .
O8 K2 O10 61.11(7) 3_666 .
O8 K2 O10 118.89(7) 3_666 3_666
O11 K2 Cl3 23.27(6) 2_645 2_645
O11 K2 Cl3 23.27(6) 4_576 4_576
O11 K2 Cl3 156.73(6) 2_645 4_576
O11 K2 Cl3 156.73(6) 4_576 2_645
O11 K2 O11 180.0 4_576 2_645
O11 K2 O12 133.88(8) 4_576 2_645
O11 K2 O12 133.88(8) 2_645 4_576
O11 K2 O12 46.12(8) 4_576 4_576
O11 K2 O12 46.12(8) 2_645 2_645
O11 K2 O10 114.04(8) 4_576 3_666
O11 K2 O10 65.96(8) 4_576 .
O11 K2 O10 114.04(8) 2_645 .
O11 K2 O10 65.96(8) 2_645 3_666
O12 K2 Cl3 157.13(6) 2_645 4_576
O12 K2 Cl3 22.87(6) 4_576 4_576
O12 K2 Cl3 157.13(6) 4_576 2_645
O12 K2 Cl3 22.87(6) 2_645 2_645
O12 K2 O12 180.0 4_576 2_645
O12 K2 O10 106.59(8) 2_645 3_666
O12 K2 O10 73.41(8) 2_645 .
O12 K2 O10 73.41(8) 4_576 3_666
O12 K2 O10 106.59(8) 4_576 .
O9 K2 Cl3 90.54(6) 3_666 4_576
O9 K2 Cl3 90.54(6) . 2_645
O9 K2 Cl3 89.46(6) . 4_576
O9 K2 Cl3 89.46(6) 3_666 2_645
O9 K2 O8 102.65(8) . 3_666
O9 K2 O8 102.65(8) 3_666 .
O9 K2 O8 77.35(8) . .
O9 K2 O8 77.35(8) 3_666 3_666
O9 K2 O11 66.98(8) . 4_576
O9 K2 O11 66.98(8) 3_666 2_645
O9 K2 O11 113.02(8) . 2_645
O9 K2 O11 113.02(8) 3_666 4_576
O9 K2 O12 111.29(8) . 4_576
O9 K2 O12 68.71(8) 3_666 4_576
O9 K2 O12 68.71(8) . 2_645
O9 K2 O12 111.29(8) 3_666 2_645
O9 K2 O9 180.0 3_666 .
O9 K2 O10 43.34(8) . .
O9 K2 O10 43.34(8) 3_666 3_666
O9 K2 O10 136.66(8) 3_666 .
O9 K2 O10 136.66(8) . 3_666
O10 K2 Cl3 86.13(6) . 4_576
O10 K2 Cl3 93.87(6) 3_666 4_576
O10 K2 Cl3 93.87(6) . 2_645
O10 K2 Cl3 86.13(6) 3_666 2_645
O10 K2 O10 180.0 . 3_666
K2 Cl3 K2 170.75(2) 2_655 .
O11 Cl3 K2 124.71(14) . .
O11 Cl3 K2 54.42(13) . 2_655
O12 Cl3 K2 125.05(14) . .
O12 Cl3 K2 54.36(14) . 2_655
O12 Cl3 O11 108.74(19) . .
O12 Cl3 O10 110.2(2) . .
O9 Cl3 K2 126.76(14) . 2_655
O9 Cl3 K2 43.98(14) . .
O9 Cl3 O11 108.65(19) . .
O9 Cl3 O12 110.4(2) . .
O9 Cl3 O10 109.6(2) . .
O10 Cl3 K2 123.57(15) . 2_655
O10 Cl3 K2 65.68(15) . .
O10 Cl3 O11 109.2(2) . .
O6 Cl2 K1 47.56(11) . .
O6 Cl2 O5 108.60(17) . .
O8 Cl2 K1 132.53(12) . .
O8 Cl2 O6 108.72(17) . .
O8 Cl2 O5 109.59(17) . .
O7 Cl2 K1 116.79(15) . .
O7 Cl2 O6 111.01(18) . .
O7 Cl2 O8 110.11(19) . .
O7 Cl2 O5 108.78(18) . .
O5 Cl2 K1 62.03(12) . .
Cl1 O3 K1 94.43(14) . .
Cl2 O6 K1 110.40(14) . .
Cl1 O2 K1 99.77(13) . 2_546
Cl1 O4 K1 111.67(15) . .
Cl2 O8 K2 119.85(15) . .
Cl3 O11 K2 102.32(16) . 2_655
Cl1 O1 K1 104.33(15) . 2_546
Cl2 O5 K1 94.09(13) . .
N1 O13 H13 109.5 . .
Cl3 O12 K2 102.77(16) . 2_655
Cl3 O9 K2 115.57(18) . .
Cl3 O10 K2 91.42(16) . .
O13 N1 C1 110.4(3) . .
O13 N1 C3 105.3(2) . .
O13 N1 C5 111.1(2) . .
C3 N1 C1 109.8(3) . .
C5 N1 C1 110.2(3) . .
C5 N1 C3 109.8(3) . .
C2 N2 H2 109.0 . .
C2 N2 C4 110.3(3) . .
C2 N2 C6 110.0(3) . .
C4 N2 H2 109.0 . .
C4 N2 C6 109.4(3) . .
C6 N2 H2 109.0 . .
N1 C1 H1A 110.2 . .
N1 C1 H1B 110.2 . .
N1 C1 C2 107.6(3) . .
H1A C1 H1B 108.5 . .
C2 C1 H1A 110.2 . .
C2 C1 H1B 110.2 . .
N2 C2 C1 108.2(2) . .
N2 C2 H2A 110.1 . .
N2 C2 H2B 110.1 . .
C1 C2 H2A 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
N2 C4 H4A 110.2 . .
N2 C4 H4B 110.2 . .
N2 C4 C3 107.6(2) . .
H4A C4 H4B 108.5 . .
C3 C4 H4A 110.2 . .
C3 C4 H4B 110.2 . .
N1 C3 C4 108.0(2) . .
N1 C3 H3A 110.1 . .
N1 C3 H3B 110.1 . .
C4 C3 H3A 110.1 . .
C4 C3 H3B 110.1 . .
H3A C3 H3B 108.4 . .
N2 C6 H6A 110.1 . .
N2 C6 H6B 110.1 . .
N2 C6 C5 107.8(2) . .
H6A C6 H6B 108.5 . .
C5 C6 H6A 110.1 . .
C5 C6 H6B 110.1 . .
N1 C5 C6 108.0(2) . .
N1 C5 H5A 110.1 . .
N1 C5 H5B 110.1 . .
C6 C5 H5A 110.1 . .
C6 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O3 3.228(3) .
K1 O3 3.228(3) 3_566
K1 O6 2.825(3) 3_566
K1 O6 2.825(3) .
K1 O2 3.082(3) 4_565
K1 O2 3.082(3) 2_556
K1 O4 2.847(3) 3_566
K1 O4 2.847(3) .
K1 O1 2.982(3) 2_556
K1 O1 2.982(3) 4_565
K1 O5 3.177(3) 3_566
K1 O5 3.177(3) .
Cl1 K1 3.6168(7) 2_546
Cl1 O3 1.436(2) .
Cl1 O2 1.441(2) .
Cl1 O4 1.440(3) .
Cl1 O1 1.437(3) .
K2 Cl3 3.5888(7) 4_576
K2 Cl3 3.5888(7) 2_645
K2 O8 2.869(3) 3_666
K2 O8 2.869(3) .
K2 O11 2.987(3) 4_576
K2 O11 2.987(3) 2_645
K2 O12 2.991(3) 4_576
K2 O12 2.991(3) 2_645
K2 O9 2.836(3) .
K2 O9 2.836(3) 3_666
K2 O10 3.357(4) .
K2 O10 3.357(4) 3_666
Cl3 K2 3.5888(7) 2_655
Cl3 O11 1.451(3) .
Cl3 O12 1.430(3) .
Cl3 O9 1.426(3) .
Cl3 O10 1.434(3) .
Cl2 O6 1.437(2) .
Cl2 O8 1.434(3) .
Cl2 O7 1.427(3) .
Cl2 O5 1.456(3) .
O2 K1 3.082(3) 2_546
O11 K2 2.987(3) 2_655
O1 K1 2.982(3) 2_546
O13 H13 0.8300 .
O13 N1 1.406(3) .
O12 K2 2.991(3) 2_655
N1 C1 1.502(4) .
N1 C3 1.494(4) .
N1 C5 1.491(4) .
N2 H2 0.9900 .
N2 C2 1.488(4) .
N2 C4 1.499(4) .
N2 C6 1.505(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 C2 1.536(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 C3 1.537(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 C5 1.532(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
