#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:46:36 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567998.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_1567998
loop_
_publ_author_name
'Zhang, Xiang-Yu'
'Zhou, Zi-Qi'
'Bao, Wen-Xiu'
'Tang, Hong-Xin'
'Fu, Rui-Biao'
'Ma, Zu-Ju'
'Wu, Xin-Tao'
_publ_section_title
;
 New lead-iodide formates with a strong second-harmonic generation
 response and suitable birefringence obtained by the substitution
 strategy.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              136
_journal_page_last               142
_journal_paper_doi               10.1039/d2sc05216d
_journal_volume                  14
_journal_year                    2022
_chemical_formula_moiety         'C2 H2 I2 K2 O4 Pb'
_chemical_formula_sum            'C2 H2 I2 K2 O4 Pb'
_chemical_formula_weight         629.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           38
_space_group_name_Hall           'A 2 -2'
_space_group_name_H-M_alt        'A m m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2ck8nw
_audit_creation_date             2022-03-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.80240(10)
_cell_length_b                   6.7740(2)
_cell_length_c                   13.6260(4)
_cell_measurement_reflns_used    2209
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.3390
_cell_measurement_theta_min      5.6340
_cell_volume                     535.58(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_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 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  58.00   0.50    0.11    --   73.53 -38.00  90.00  104
  2  ω      1.00  67.00   0.50    0.11    --   73.53 -38.00 120.00  132
  3  ω    100.00 145.00   0.50    0.11    --   73.53  19.00 -60.00   90
  4  ω     64.00  90.00   0.50    0.11    --   73.53  19.00 -60.00   52
  5  ω      0.00  70.00   0.50    0.11    --   73.53 -38.00 -30.00  140
  6  ω     44.00  91.00   0.50    0.11    --   73.53 -99.00  30.00   94
  7  ω     28.00 109.00   0.50    0.11    --   73.53-125.00   0.00  162
  8  ω     13.00  39.00   0.50    0.11    --   73.53 -99.00  30.00   52
  9  ω     74.00 111.00   0.50    0.11    --   73.53-125.00-120.00   74
 10  ω     69.00  99.00   0.50    0.11    --   73.53-125.00-180.00   60
 11  ω     22.00  55.00   0.50    0.11    --   73.53-125.00-120.00   66
 12  ω     26.00  72.00   0.50    0.05    --   -0.62  19.00 -30.00   92
 13  ω    -68.00 -16.00   0.50    0.11    --  -74.78  77.00 -90.00  104
 14  ω    -98.00 -71.00   0.50    0.11    --  -74.78  77.00 -90.00   54
 15  ω    -11.00  14.00   0.50    0.05    --   -0.62 -38.00-180.00   50
 16  ω    -57.00 -29.00   0.50    0.05    --   -0.62 -38.00-180.00   56
 17  ω   -122.00 -95.00   0.50    0.11    --  -74.78 -99.00-150.00   54
 18  ω   -146.00 -56.00   0.50    0.11    --  -74.78 -77.00  90.00  180
 19  ω   -145.00 -99.00   0.50    0.11    --  -74.78 -99.00 120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1186789000
_diffrn_orient_matrix_UB_12      0.1592996000
_diffrn_orient_matrix_UB_13      -0.0288324000
_diffrn_orient_matrix_UB_21      -0.1881489000
_diffrn_orient_matrix_UB_22      -0.0697230000
_diffrn_orient_matrix_UB_23      0.0451581000
_diffrn_orient_matrix_UB_31      0.0615817000
_diffrn_orient_matrix_UB_32      0.0939801000
_diffrn_orient_matrix_UB_33      0.0824080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2119
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        52.036
_diffrn_reflns_theta_max         52.036
_diffrn_reflns_theta_min         5.646
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    56.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.902
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Flack x determined using 186 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.00054(11)
_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   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         473
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0193
_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)+(0.0276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0465
_reflns_Friedel_coverage         0.648
_reflns_Friedel_fraction_full    0.707
_reflns_Friedel_fraction_max     0.707
_reflns_number_gt                473
_reflns_number_total             473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05216d2.cif
_cod_data_source_block           zxy_147_11_autored
_cod_depositor_comments
'Adding full bibliography for 1567997--1567998.cif.'
_cod_database_code               1567998
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_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 2.339
_oxdiff_exptl_absorpt_empirical_full_min 0.487
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.56422(2) 0.0308(3) Uani 1 4 d S T P . .
I2 I 0.500000 0.000000 0.65397(10) 0.0320(4) Uani 1 4 d S T P . .
I1 I 0.000000 0.500000 0.68219(14) 0.0452(7) Uani 1 4 d S T P . .
K2 K 0.000000 0.000000 0.4962(6) 0.0406(13) Uani 1 4 d S T P . .
K1 K 0.000000 0.500000 0.3166(4) 0.0364(10) Uani 1 4 d S T P . .
O1 O 0.3093(12) 0.2818(10) 0.4294(6) 0.0375(15) Uani 1 1 d . . . . .
C1 C 0.500000 0.2392(18) 0.3928(9) 0.031(3) Uani 1 2 d S T P . .
H1 H 0.499998 0.170407 0.333682 0.037 Uiso 1 2 calc R U P . .
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'
I I 0.0030 5.4350 '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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.4950 6.8412 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2SC05216D 2022
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
I1 Pb1 I1 122.02(6) 1_655 . ?
O1 Pb1 I1 135.52(15) . 1_655 ?
O1 Pb1 I1 88.29(16) . . ?
O1 Pb1 I1 135.52(15) 2_665 . ?
O1 Pb1 I1 88.29(16) 2_665 1_655 ?
O1 Pb1 I1 88.29(16) 4_655 1_655 ?
O1 Pb1 I1 135.52(15) 4_655 . ?
O1 Pb1 I1 88.29(16) 3_565 . ?
O1 Pb1 I1 135.52(15) 3_565 1_655 ?
O1 Pb1 O1 90.3(3) . 2_665 ?
O1 Pb1 O1 69.1(3) 4_655 2_665 ?
O1 Pb1 O1 69.1(3) . 3_565 ?
O1 Pb1 O1 50.3(3) 3_565 2_665 ?
O1 Pb1 O1 50.3(3) . 4_655 ?
O1 Pb1 O1 90.3(3) 4_655 3_565 ?
K2 I2 K2 0.0 . 4 ?
K2 I2 K2 0.0 3 2 ?
K2 I2 K2 0.0 . 2 ?
K2 I2 K2 0.0 2 4 ?
K2 I2 K2 106.92(19) 1_655 4 ?
K2 I2 K2 106.92(19) 1_655 2 ?
K2 I2 K2 0.0 3 4 ?
K2 I2 K2 106.92(19) 1_655 . ?
K2 I2 K2 0.0 . 3 ?
K2 I2 K2 106.92(19) 1_655 3 ?
K2 I2 K1 73.92(12) 1_655 5_645 ?
K2 I2 K1 179.16(11) 1_655 5_545 ?
K2 I2 K1 179.16(11) 3 5_645 ?
K2 I2 K1 73.92(12) 4 5_545 ?
K2 I2 K1 179.16(11) 4 5_645 ?
K2 I2 K1 73.92(12) . 5_545 ?
K2 I2 K1 73.92(12) 3 5_545 ?
K2 I2 K1 179.16(11) . 5_645 ?
K2 I2 K1 73.92(12) 2 5_545 ?
K2 I2 K1 179.16(11) 2 5_645 ?
K1 I2 K1 105.24(14) 5_645 5_545 ?
Pb1 I1 Pb1 122.02(6) . 1_455 ?
Pb1 I1 K1 103.33(3) . 5 ?
Pb1 I1 K1 103.33(3) 1_455 5 ?
Pb1 I1 K1 103.33(3) . 5_545 ?
Pb1 I1 K1 103.33(3) 1_455 5_545 ?
K1 I1 K1 123.19(14) 5 5_545 ?
I2 K2 I2 106.92(19) 1_455 . ?
I2 K2 K1 53.46(10) 1_455 5_545 ?
I2 K2 K1 110.40(3) 1_455 1_545 ?
I2 K2 K1 53.46(10) . 5_545 ?
I2 K2 K1 110.40(3) . 1_545 ?
K2 K2 I2 0(10) 3 . ?
K2 K2 I2 0(10) 2 . ?
K2 K2 I2 0(10) 2 1_455 ?
K2 K2 I2 0(10) 4 1_455 ?
K2 K2 I2 0(10) 4 . ?
K2 K2 I2 0(10) 3 1_455 ?
K2 K2 K2 0(10) 4 3 ?
K2 K2 K2 0(10) 4 2 ?
K2 K2 K2 0(10) 2 3 ?
K2 K2 K1 0(10) 3 1_545 ?
K2 K2 K1 0(10) 2 5_545 ?
K2 K2 K1 0(10) 3 5_545 ?
K2 K2 K1 0(10) 2 1_545 ?
K2 K2 K1 0(10) 4 5_545 ?
K2 K2 K1 0(10) 4 1_545 ?
K2 K2 O1 0(10) 4 . ?
K2 K2 O1 0(10) 2 4 ?
K2 K2 O1 0(10) 2 3 ?
K2 K2 O1 0(10) 3 3 ?
K2 K2 O1 0(10) 3 4 ?
K2 K2 O1 0(10) 4 3 ?
K2 K2 O1 0(10) 4 2 ?
K2 K2 O1 0(10) 2 . ?
K2 K2 O1 0(10) 3 2 ?
K2 K2 O1 0(10) 2 2 ?
K2 K2 O1 0(10) 3 . ?
K2 K2 O1 0(10) 4 4 ?
K1 K2 K1 125.85(11) 1_545 5_545 ?
O1 K2 I2 71.08(17) 3 . ?
O1 K2 I2 71.08(17) 2 1_455 ?
O1 K2 I2 135.66(18) 3 1_455 ?
O1 K2 I2 135.66(18) . 1_455 ?
O1 K2 I2 71.08(17) 4 1_455 ?
O1 K2 I2 135.66(18) 4 . ?
O1 K2 I2 135.66(18) 2 . ?
O1 K2 I2 71.08(17) . . ?
O1 K2 K1 111.4(3) 4 1_545 ?
O1 K2 K1 41.40(16) 3 1_545 ?
O1 K2 K1 109.2(2) 3 5_545 ?
O1 K2 K1 111.4(3) . 1_545 ?
O1 K2 K1 41.40(16) 2 1_545 ?
O1 K2 K1 109.2(2) 2 5_545 ?
O1 K2 K1 109.2(2) 4 5_545 ?
O1 K2 K1 109.2(2) . 5_545 ?
O1 K2 O1 141.7(5) . 2 ?
O1 K2 O1 141.7(5) 3 4 ?
O1 K2 O1 87.0(3) . 3 ?
O1 K2 O1 87.0(3) 2 4 ?
O1 K2 O1 80.6(3) . 4 ?
O1 K2 O1 80.6(3) 2 3 ?
I2 K1 I2 105.24(14) 5_454 5_554 ?
I2 K1 I1 73.21(6) 5_554 5_544 ?
I2 K1 I1 73.21(6) 5_454 5_544 ?
I2 K1 I1 73.21(6) 5_454 5_554 ?
I2 K1 I1 73.21(6) 5_554 5_554 ?
I2 K1 K2 52.62(7) 5_554 5_554 ?
I2 K1 K2 52.62(7) 5_454 5_554 ?
I1 K1 I1 123.19(14) 5_544 5_554 ?
I1 K1 K2 61.59(7) 5_544 5_554 ?
I1 K1 K2 61.59(7) 5_554 5_554 ?
O1 K1 I2 147.83(14) 3_565 5_454 ?
O1 K1 I2 79.80(15) 3_565 5_554 ?
O1 K1 I2 79.80(15) . 5_554 ?
O1 K1 I2 79.80(15) 4 5_454 ?
O1 K1 I2 79.80(15) 2_565 5_454 ?
O1 K1 I2 147.83(14) 2_565 5_554 ?
O1 K1 I2 147.83(14) . 5_454 ?
O1 K1 I2 147.83(14) 4 5_554 ?
O1 K1 I1 78.21(15) . 5_544 ?
O1 K1 I1 136.79(14) 3_565 5_544 ?
O1 K1 I1 136.79(14) 2_565 5_544 ?
O1 K1 I1 136.79(14) 4 5_554 ?
O1 K1 I1 78.21(15) 3_565 5_554 ?
O1 K1 I1 136.79(14) . 5_554 ?
O1 K1 I1 78.21(15) 4 5_544 ?
O1 K1 I1 78.21(15) 2_565 5_554 ?
O1 K1 K2 123.46(17) 2_565 5_554 ?
O1 K1 K2 123.46(17) 4 5_554 ?
O1 K1 K2 123.46(17) . 5_554 ?
O1 K1 K2 123.46(17) 3_565 5_554 ?
O1 K1 O1 113.1(3) 3_565 4 ?
O1 K1 O1 80.2(3) 3_565 2_565 ?
O1 K1 O1 80.2(3) 4 . ?
O1 K1 O1 64.1(3) 3_565 . ?
O1 K1 O1 64.1(3) 4 2_565 ?
O1 K1 O1 113.1(3) 2_565 . ?
Pb1 O1 K2 115.7(3) . 2 ?
Pb1 O1 K2 115.7(3) . 3 ?
Pb1 O1 K2 115.7(3) . . ?
Pb1 O1 K2 115.7(3) . 4 ?
Pb1 O1 K1 111.2(2) . . ?
K2 O1 K2 0.0 4 2 ?
K2 O1 K2 0.0 2 3 ?
K2 O1 K2 0.0 . 3 ?
K2 O1 K2 0.0 4 . ?
K2 O1 K2 0.0 2 . ?
K2 O1 K2 0.0 4 3 ?
K2 O1 K1 97.4(2) 2 . ?
K2 O1 K1 97.4(2) . . ?
K2 O1 K1 97.4(2) 3 . ?
K2 O1 K1 97.4(2) 4 . ?
C1 O1 Pb1 92.1(7) . . ?
C1 O1 K2 123.1(7) . 3 ?
C1 O1 K2 123.1(7) . 4 ?
C1 O1 K2 123.1(7) . . ?
C1 O1 K2 123.1(7) . 2 ?
C1 O1 K1 118.3(7) . . ?
O1 C1 O1 125.0(13) 4_655 . ?
O1 C1 H1 117.5 4_655 . ?
O1 C1 H1 117.5 . . ?
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
Pb1 I1 3.3168(9) . ?
Pb1 I1 3.3168(9) 1_655 ?
Pb1 O1 2.605(8) 3_565 ?
Pb1 O1 2.605(8) 4_655 ?
Pb1 O1 2.605(8) 2_665 ?
Pb1 O1 2.605(8) . ?
I2 K2 3.611(4) 1_655 ?
I2 K2 3.611(4) . ?
I2 K2 3.611(4) 3 ?
I2 K2 3.611(4) 2 ?
I2 K2 3.611(4) 4 ?
I2 K1 3.651(3) 5_645 ?
I2 K1 3.651(3) 5_545 ?
I1 K1 3.851(3) 5 ?
I1 K1 3.851(3) 5_545 ?
K2 K2 0.000(16) 4 ?
K2 K2 0.000(16) 2 ?
K2 K2 0.000(16) 3 ?
K2 K1 4.178(6) 1_545 ?
K2 K1 4.366(10) 5_545 ?
K2 O1 2.774(7) 3 ?
K2 O1 2.774(7) . ?
K2 O1 2.774(7) 4 ?
K2 O1 2.774(7) 2 ?
K1 O1 2.786(7) 4 ?
K1 O1 2.786(7) . ?
K1 O1 2.786(7) 2_565 ?
K1 O1 2.786(7) 3_565 ?
O1 C1 1.248(9) . ?
C1 H1 0.9300 . ?
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
Pb1 O1 C1 O1 7.9(13) . . . 4_655 ?
K2 O1 C1 O1 -114.9(11) 4 . . 4_655 ?
K2 O1 C1 O1 -114.9(11) 2 . . 4_655 ?
K2 O1 C1 O1 -114.9(11) . . . 4_655 ?
K2 O1 C1 O1 -114.9(11) 3 . . 4_655 ?
K1 O1 C1 O1 123.4(11) . . . 4_655 ?
