#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:47:03 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249679.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_7249679
loop_
_publ_author_name
'Ngom, Fallou'
'Blais, Chloé'
'Badiane, Insa'
'Hénaff, Christine'
'Camara, Magatte'
'Daiguebonne, Carole'
'Guillou, Olivier'
_publ_section_title
;
 Influence of halogens on the crystal packing of
 3,4,5,6-tetra-chloro-phthalate-based lanthanide coordination compounds
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              210
_journal_page_last               225
_journal_paper_doi               10.1039/D4CE00966E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C16 H14 Cl8 K La O15'
_chemical_formula_weight         907.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-28 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                85.230(6)
_cell_angle_beta                 77.920(6)
_cell_angle_gamma                87.757(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1777(11)
_cell_length_b                   12.7369(19)
_cell_length_c                   13.969(2)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.28
_cell_volume                     1417.5(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6492
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.108
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0298
_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)+(0.0262P)²+2.0868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5984
_reflns_number_total             6492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00966e2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7249676--7249681.cif.'
_cod_database_code               7249679
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
La1 La 0.48750(2) 0.25323(2) 0.47287(2) 0.01289(6) Uani 1 1 d . . . . .
K1 K 0.00347(8) 0.15628(6) 0.42899(5) 0.02535(15) Uani 1 1 d . . . . .
Cl1 Cl 0.02491(11) 0.25313(6) 0.76349(6) 0.02943(18) Uani 1 1 d . . . . .
Cl2 Cl 0.06802(10) 0.19967(6) 0.97936(5) 0.02418(16) Uani 1 1 d . . . . .
Cl3 Cl 0.26096(10) -0.00635(6) 1.03250(5) 0.02375(16) Uani 1 1 d . . . . .
Cl4 Cl 0.40590(10) -0.15690(6) 0.87045(5) 0.02347(15) Uani 1 1 d . . . . .
Cl5 Cl 0.88708(10) 0.35157(6) 0.16220(5) 0.02337(15) Uani 1 1 d . . . . .
Cl6 Cl 0.83955(9) 0.42857(6) -0.04928(5) 0.02228(15) Uani 1 1 d . . . . .
Cl7 Cl 0.63574(9) 0.63446(6) -0.08157(5) 0.02242(15) Uani 1 1 d . . . . .
Cl8 Cl 0.46385(9) 0.75715(6) 0.09726(5) 0.02213(15) Uani 1 1 d . . . . .
O1 O 0.2589(3) 0.13753(17) 0.55353(15) 0.0237(5) Uani 1 1 d . . . . .
O2 O 0.0199(3) 0.05556(18) 0.60920(15) 0.0251(5) Uani 1 1 d . . . . .
O3 O 0.4940(3) -0.08011(16) 0.61649(15) 0.0200(4) Uani 1 1 d . . . . .
O4 O 0.2662(3) -0.17419(16) 0.66029(14) 0.0193(4) Uani 1 1 d . . . . .
O5 O 0.5628(2) 0.42175(16) 0.37374(14) 0.0196(4) Uani 1 1 d . . . . .
O6 O 0.8225(2) 0.47817(16) 0.35763(14) 0.0178(4) Uani 1 1 d . . . . .
O7 O 0.5607(2) 0.68084(16) 0.36061(14) 0.0188(4) Uani 1 1 d . . . . .
O8 O 0.3247(2) 0.65628(17) 0.30976(15) 0.0217(4) Uani 1 1 d . . . . .
O9 O 0.6348(3) 0.10963(17) 0.56450(16) 0.0245(5) Uani 1 1 d D . . . .
H9A H 0.664(4) 0.115(3) 0.6170(18) 0.029 Uiso 1 1 d D U . . .
H9B H 0.588(4) 0.0497(19) 0.576(3) 0.029 Uiso 1 1 d D U . . .
O10 O 0.7783(3) 0.31276(17) 0.49821(15) 0.0191(4) Uani 1 1 d D . . . .
H10A H 0.764(4) 0.326(3) 0.5570(15) 0.023 Uiso 1 1 d D U . . .
H10B H 0.688(3) 0.303(3) 0.490(2) 0.023 Uiso 1 1 d D U . . .
O11 O 0.2217(3) 0.37047(17) 0.50269(16) 0.0229(4) Uani 1 1 d D . . . .
H11A H 0.204(5) 0.409(2) 0.5492(18) 0.027 Uiso 1 1 d D U . . .
H11B H 0.187(4) 0.406(2) 0.4588(19) 0.027 Uiso 1 1 d D U . . .
O12 O 0.3280(3) 0.26859(18) 0.32990(16) 0.0261(5) Uani 1 1 d D . . . .
H12B H 0.285(5) 0.3256(17) 0.313(3) 0.031 Uiso 1 1 d D U . . .
H12A H 0.314(5) 0.225(2) 0.295(2) 0.031 Uiso 1 1 d D U . . .
O13 O 0.1841(4) 0.1291(2) 0.2334(2) 0.0441(7) Uani 1 1 d D . . . .
H13A H 0.204(5) 0.0649(17) 0.243(4) 0.053 Uiso 1 1 d D U . . .
H13B H 0.095(4) 0.133(3) 0.213(3) 0.053 Uiso 1 1 d D U . . .
OW1 O 0.1688(3) 0.46257(18) 0.32393(17) 0.0245(5) Uani 1 1 d D . . . .
HW1A H 0.069(2) 0.469(3) 0.319(3) 0.029 Uiso 1 1 d D U . . .
HW1B H 0.207(4) 0.5213(19) 0.307(3) 0.029 Uiso 1 1 d D U . . .
OW2 O 0.7351(4) 0.0869(2) 0.7401(2) 0.0439(7) Uani 1 1 d D . . . .
HW2A H 0.843(3) 0.088(3) 0.703(3) 0.053 Uiso 1 1 d D U . . .
HW2B H 0.749(5) 0.149(2) 0.766(3) 0.053 Uiso 1 1 d D U . . .
C1 C 0.1937(4) 0.0710(2) 0.7214(2) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.1315(4) 0.1401(2) 0.7939(2) 0.0180(6) Uani 1 1 d . . . . .
C3 C 0.1517(4) 0.1166(2) 0.8901(2) 0.0174(6) Uani 1 1 d . . . . .
C4 C 0.2367(3) 0.0245(2) 0.9139(2) 0.0163(5) Uani 1 1 d . . . . .
C5 C 0.3008(4) -0.0434(2) 0.8414(2) 0.0168(5) Uani 1 1 d . . . . .
C6 C 0.2799(3) -0.0205(2) 0.74534(19) 0.0157(5) Uani 1 1 d . . . . .
C7 C 0.1547(4) 0.0907(2) 0.6203(2) 0.0167(5) Uani 1 1 d . . . . .
C8 C 0.3502(3) -0.0968(2) 0.66882(19) 0.0158(5) Uani 1 1 d . . . . .
C9 C 0.6820(3) 0.5134(2) 0.22439(19) 0.0145(5) Uani 1 1 d . . . . .
C10 C 0.7657(3) 0.4622(2) 0.1436(2) 0.0160(5) Uani 1 1 d . . . . .
C11 C 0.7478(3) 0.4979(2) 0.0489(2) 0.0162(5) Uani 1 1 d . . . . .
C12 C 0.6532(3) 0.5885(2) 0.03535(19) 0.0158(5) Uani 1 1 d . . . . .
C13 C 0.5718(3) 0.6407(2) 0.1165(2) 0.0154(5) Uani 1 1 d . . . . .
C14 C 0.5808(3) 0.6016(2) 0.21139(19) 0.0147(5) Uani 1 1 d . . . . .
C15 C 0.6914(3) 0.4676(2) 0.3269(2) 0.0155(5) Uani 1 1 d . . . . .
C16 C 0.4798(3) 0.6514(2) 0.30088(19) 0.0151(5) Uani 1 1 d . . . . .
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'
La La -0.2871 2.4523 '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'
K K 0.2009 0.2494 '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
O1 La1 O5 145.56(7) . . ?
O1 La1 O9 76.99(7) . . ?
O5 La1 O9 137.16(7) . . ?
O1 La1 O11 73.74(7) . . ?
O5 La1 O11 74.26(7) . . ?
O9 La1 O11 139.30(7) . . ?
O1 La1 O12 83.70(8) . . ?
O5 La1 O12 71.73(7) . . ?
O9 La1 O12 137.84(7) . . ?
O11 La1 O12 65.57(7) . . ?
O1 La1 O3 70.00(7) . 2_656 ?
O5 La1 O3 118.90(7) . 2_656 ?
O9 La1 O3 70.84(7) . 2_656 ?
O11 La1 O3 122.48(7) . 2_656 ?
O12 La1 O3 67.39(7) . 2_656 ?
O1 La1 O10 139.75(7) . . ?
O5 La1 O10 70.71(7) . . ?
O9 La1 O10 67.65(7) . . ?
O11 La1 O10 123.25(7) . . ?
O12 La1 O10 135.89(7) . . ?
O3 La1 O10 113.31(7) 2_656 . ?
O1 La1 O4 118.18(7) . 2_656 ?
O5 La1 O4 83.40(6) . 2_656 ?
O9 La1 O4 73.44(7) . 2_656 ?
O11 La1 O4 146.25(6) . 2_656 ?
O12 La1 O4 83.70(7) . 2_656 ?
O3 La1 O4 49.38(6) 2_656 2_656 ?
O10 La1 O4 69.86(6) . 2_656 ?
O1 La1 C8 94.40(8) . 2_656 ?
O5 La1 C8 100.98(7) . 2_656 ?
O9 La1 C8 71.22(7) . 2_656 ?
O11 La1 C8 138.11(7) . 2_656 ?
O12 La1 C8 73.37(7) . 2_656 ?
O3 La1 C8 24.80(7) 2_656 2_656 ?
O10 La1 C8 91.97(7) . 2_656 ?
O4 La1 C8 24.61(7) 2_656 2_656 ?
O1 La1 K1 123.04(5) . 1_655 ?
O5 La1 K1 90.80(5) . 1_655 ?
O9 La1 K1 49.28(5) . 1_655 ?
O11 La1 K1 160.84(5) . 1_655 ?
O12 La1 K1 121.63(5) . 1_655 ?
O3 La1 K1 75.08(5) 2_656 1_655 ?
O10 La1 K1 38.30(5) . 1_655 ?
O4 La1 K1 38.33(4) 2_656 1_655 ?
C8 La1 K1 55.54(5) 2_656 1_655 ?
O1 La1 K1 40.68(5) . . ?
O5 La1 K1 108.84(5) . . ?
O9 La1 K1 112.79(5) . . ?
O11 La1 K1 56.51(5) . . ?
O12 La1 K1 43.71(6) . . ?
O3 La1 K1 66.85(5) 2_656 . ?
O10 La1 K1 179.55(5) . . ?
O4 La1 K1 110.11(4) 2_656 . ?
C8 La1 K1 88.09(6) 2_656 . ?
K1 La1 K1 141.88(2) 1_655 . ?
O1 La1 H10B 141.4(11) . . ?
O5 La1 H10B 68.2(11) . . ?
O9 La1 H10B 70.5(11) . . ?
O11 La1 H10B 120.2(11) . . ?
O12 La1 H10B 134.8(11) . . ?
O3 La1 H10B 116.1(11) 2_656 . ?
O10 La1 H10B 3.2(11) . . ?
O4 La1 H10B 71.8(10) 2_656 . ?
C8 La1 H10B 94.3(10) 2_656 . ?
K1 La1 H10B 41.2(11) 1_655 . ?
K1 La1 H10B 176.5(11) . . ?
O4 K1 O10 66.90(6) 2_556 1_455 ?
O4 K1 O2 127.78(7) 2_556 . ?
O10 K1 O2 96.78(7) 1_455 . ?
O4 K1 O2 80.55(6) 2_556 2_556 ?
O10 K1 O2 135.19(7) 1_455 2_556 ?
O2 K1 O2 79.12(7) . 2_556 ?
O4 K1 O13 82.89(8) 2_556 . ?
O10 K1 O13 129.74(8) 1_455 . ?
O2 K1 O13 133.12(9) . . ?
O2 K1 O13 71.73(8) 2_556 . ?
O4 K1 O1 171.54(6) 2_556 . ?
O10 K1 O1 107.30(6) 1_455 . ?
O2 K1 O1 45.25(6) . . ?
O2 K1 O1 100.90(6) 2_556 . ?
O13 K1 O1 105.51(8) . . ?
O4 K1 O12 119.31(6) 2_556 . ?
O10 K1 O12 105.87(6) 1_455 . ?
O2 K1 O12 112.82(6) . . ?
O2 K1 O12 116.91(6) 2_556 . ?
O13 K1 O12 55.15(7) . . ?
O1 K1 O12 67.62(6) . . ?
O4 K1 C7 149.45(7) 2_556 . ?
O10 K1 C7 100.46(7) 1_455 . ?
O2 K1 C7 22.57(7) . . ?
O2 K1 C7 92.16(7) 2_556 . ?
O13 K1 C7 123.10(8) . . ?
O1 K1 C7 22.95(7) . . ?
O12 K1 C7 90.52(7) . . ?
O4 K1 O9 62.04(6) 2_556 1_455 ?
O10 K1 O9 56.62(6) 1_455 1_455 ?
O2 K1 O9 67.66(6) . 1_455 ?
O2 K1 O9 81.49(6) 2_556 1_455 ?
O13 K1 O9 138.94(7) . 1_455 ?
O1 K1 O9 109.78(6) . 1_455 ?
O12 K1 O9 161.57(6) . 1_455 ?
C7 K1 O9 87.61(7) . 1_455 ?
O4 K1 La1 37.07(4) 2_556 1_455 ?
O10 K1 La1 36.22(4) 1_455 1_455 ?
O2 K1 La1 101.75(5) . 1_455 ?
O2 K1 La1 100.33(5) 2_556 1_455 ?
O13 K1 La1 118.79(6) . 1_455 ?
O1 K1 La1 134.94(5) . 1_455 ?
O12 K1 La1 132.54(5) . 1_455 ?
C7 K1 La1 117.68(5) . 1_455 ?
O9 K1 La1 36.48(4) 1_455 1_455 ?
O4 K1 K1 106.59(5) 2_556 2_556 ?
O10 K1 K1 122.74(5) 1_455 2_556 ?
O2 K1 K1 40.06(5) . 2_556 ?
O2 K1 K1 39.05(4) 2_556 2_556 ?
O13 K1 K1 103.47(7) . 2_556 ?
O1 K1 K1 70.87(5) . 2_556 ?
O12 K1 K1 123.06(5) . 2_556 ?
C7 K1 K1 55.41(5) . 2_556 ?
O9 K1 K1 70.07(4) 1_455 2_556 ?
La1 K1 K1 104.37(2) 1_455 2_556 ?
O4 K1 La1 153.30(5) 2_556 . ?
O10 K1 La1 105.66(5) 1_455 . ?
O2 K1 La1 77.55(5) . . ?
O2 K1 La1 116.57(5) 2_556 . ?
O13 K1 La1 83.61(6) . . ?
O1 K1 La1 32.41(4) . . ?
O12 K1 La1 35.72(4) . . ?
C7 K1 La1 55.03(5) . . ?
O9 K1 La1 137.00(4) 1_455 . ?
La1 K1 La1 141.88(2) 1_455 . ?
K1 K1 La1 98.91(2) 2_556 . ?
O4 K1 H12A 112.1(6) 2_556 . ?
O10 K1 H12A 116.4(5) 1_455 . ?
O2 K1 H12A 119.3(7) . . ?
O2 K1 H12A 103.7(4) 2_556 . ?
O13 K1 H12A 40.4(4) . . ?
O1 K1 H12A 75.8(6) . . ?
O12 K1 H12A 14.9(3) . . ?
C7 K1 H12A 98.4(7) . . ?
O9 K1 H12A 171.8(7) 1_455 . ?
La1 K1 H12A 135.4(7) 1_455 . ?
K1 K1 H12A 118.0(6) 2_556 . ?
La1 K1 H12A 46.3(6) . . ?
O4 K1 H13A 87.8(7) 2_556 . ?
O10 K1 H13A 144.1(5) 1_455 . ?
O2 K1 H13A 119.1(5) . . ?
O2 K1 H13A 57.7(6) 2_556 . ?
O13 K1 H13A 15.7(5) . . ?
O1 K1 H13A 100.1(7) . . ?
O12 K1 H13A 63.7(7) . . ?
C7 K1 H13A 113.4(6) . . ?
O9 K1 H13A 133.3(8) 1_455 . ?
La1 K1 H13A 124.8(7) 1_455 . ?
K1 K1 H13A 87.8(5) 2_556 . ?
La1 K1 H13A 85.4(8) . . ?
H12A K1 H13A 48.9(8) . . ?
O4 K1 H13B 66.7(4) 2_556 . ?
O10 K1 H13B 119.3(6) 1_455 . ?
O2 K1 H13B 143.0(7) . . ?
O2 K1 H13B 69.7(8) 2_556 . ?
O13 K1 H13B 16.2(4) . . ?
O1 K1 H13B 121.6(4) . . ?
O12 K1 H13B 67.3(6) . . ?
C7 K1 H13B 138.1(5) . . ?
O9 K1 H13B 124.3(5) 1_455 . ?
La1 K1 H13B 102.9(4) 1_455 . ?
K1 K1 H13B 106.6(8) 2_556 . ?
La1 K1 H13B 98.7(5) . . ?
H12A K1 H13B 53.5(8) . . ?
H13A K1 H13B 25.2(6) . . ?
C7 O1 La1 160.03(19) . . ?
C7 O1 K1 89.02(17) . . ?
La1 O1 K1 106.90(7) . . ?
C7 O2 K1 99.59(17) . . ?
C7 O2 K1 120.87(18) . 2_556 ?
K1 O2 K1 100.88(7) . 2_556 ?
C8 O3 La1 95.26(17) . 2_656 ?
C8 O4 La1 92.72(16) . 2_656 ?
C8 O4 K1 122.66(17) . 2_556 ?
La1 O4 K1 104.60(7) 2_656 2_556 ?
C15 O5 La1 138.70(18) . . ?
C16 O7 C14 35.10(15) . . ?
La1 O9 K1 94.25(7) . 1_655 ?
La1 O9 H9A 126(3) . . ?
K1 O9 H9A 95(3) 1_655 . ?
La1 O9 H9B 116(2) . . ?
K1 O9 H9B 125(3) 1_655 . ?
H9A O9 H9B 101(3) . . ?
La1 O10 K1 105.48(7) . 1_655 ?
La1 O10 H10A 106(2) . . ?
K1 O10 H10A 120(2) 1_655 . ?
La1 O10 H10B 7(3) . . ?
K1 O10 H10B 112(3) 1_655 . ?
H10A O10 H10B 104(3) . . ?
La1 O11 H11A 119(2) . . ?
La1 O11 H11B 124(3) . . ?
H11A O11 H11B 104(3) . . ?
La1 O12 K1 100.57(8) . . ?
La1 O12 H12B 121(2) . . ?
K1 O12 H12B 98(3) . . ?
La1 O12 H12A 130(3) . . ?
K1 O12 H12A 73(3) . . ?
H12B O12 H12A 109(3) . . ?
K1 O13 H13A 96(4) . . ?
K1 O13 H13B 91(3) . . ?
H13A O13 H13B 105(3) . . ?
HW1A OW1 HW1B 105(3) . . ?
HW2A OW2 HW2B 92(3) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C7 120.1(2) . . ?
C2 C1 C7 120.2(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 Cl1 120.3(2) . . ?
C1 C2 Cl1 119.1(2) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 Cl2 120.2(2) . . ?
C2 C3 Cl2 120.1(2) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 Cl3 120.0(2) . . ?
C3 C4 Cl3 120.4(2) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 Cl4 119.7(2) . . ?
C6 C5 Cl4 119.6(2) . . ?
C1 C6 C5 119.9(2) . . ?
C1 C6 C8 121.1(2) . . ?
C5 C6 C8 119.0(2) . . ?
O2 C7 O1 124.6(3) . . ?
O2 C7 C1 116.4(2) . . ?
O1 C7 C1 119.0(3) . . ?
O2 C7 K1 57.83(14) . . ?
O1 C7 K1 68.03(15) . . ?
C1 C7 K1 168.13(18) . . ?
O4 C8 O3 122.5(3) . . ?
O4 C8 C6 119.5(2) . . ?
O3 C8 C6 118.0(2) . . ?
O4 C8 La1 62.67(14) . 2_656 ?
O3 C8 La1 59.94(14) . 2_656 ?
C6 C8 La1 175.03(18) . 2_656 ?
C10 C9 C14 120.1(2) . . ?
C10 C9 C15 119.5(2) . . ?
C14 C9 C15 120.3(2) . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 Cl5 119.0(2) . . ?
C11 C10 Cl5 120.4(2) . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 Cl6 120.4(2) . . ?
C10 C11 Cl6 120.1(2) . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 Cl7 119.5(2) . . ?
C13 C12 Cl7 120.8(2) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 Cl8 120.3(2) . . ?
C12 C13 Cl8 118.8(2) . . ?
O7 C14 C9 101.87(19) . . ?
O7 C14 C13 133.5(2) . . ?
C9 C14 C13 119.1(2) . . ?
O7 C14 C16 28.40(13) . . ?
C9 C14 C16 119.3(2) . . ?
C13 C14 C16 121.6(2) . . ?
O6 C15 O5 125.8(3) . . ?
O6 C15 C9 118.9(2) . . ?
O5 C15 C9 115.3(2) . . ?
O7 C16 O8 126.2(3) . . ?
O7 C16 C14 116.5(2) . . ?
O8 C16 C14 117.3(2) . . ?
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
La1 O1 2.448(2) . ?
La1 O5 2.481(2) . ?
La1 O9 2.553(2) . ?
La1 O11 2.569(2) . ?
La1 O12 2.595(2) . ?
La1 O3 2.607(2) 2_656 ?
La1 O10 2.626(2) . ?
La1 O4 2.667(2) 2_656 ?
La1 C8 2.999(3) 2_656 ?
La1 K1 4.2825(9) 1_655 ?
La1 K1 4.3695(9) . ?
La1 H10B 1.847(19) . ?
K1 O4 2.745(2) 2_556 ?
K1 O10 2.754(2) 1_455 ?
K1 O2 2.755(2) . ?
K1 O2 2.815(2) 2_556 ?
K1 O13 2.862(3) . ?
K1 O1 2.977(2) . ?
K1 O12 3.072(3) . ?
K1 C7 3.210(3) . ?
K1 O9 3.255(2) 1_455 ?
K1 K1 4.2948(15) 2_556 ?
K1 H12A 2.94(4) . ?
K1 H13A 3.06(5) . ?
K1 H13B 2.99(5) . ?
Cl1 C2 1.723(3) . ?
Cl2 C3 1.716(3) . ?
Cl3 C4 1.721(3) . ?
Cl4 C5 1.716(3) . ?
Cl5 C10 1.725(3) . ?
Cl6 C11 1.715(3) . ?
Cl7 C12 1.721(3) . ?
Cl8 C13 1.727(3) . ?
O1 C7 1.252(3) . ?
O2 C7 1.250(4) . ?
O3 C8 1.264(3) . ?
O4 C8 1.250(4) . ?
O5 C15 1.254(3) . ?
O6 C15 1.251(3) . ?
O7 C16 1.256(3) . ?
O7 C14 2.363(3) . ?
O8 C16 1.248(3) . ?
O9 H9A 0.827(18) . ?
O9 H9B 0.854(18) . ?
O10 H10A 0.837(17) . ?
O10 H10B 0.788(18) . ?
O11 H11A 0.829(18) . ?
O11 H11B 0.820(18) . ?
O12 H12B 0.834(18) . ?
O12 H12A 0.792(18) . ?
O13 H13A 0.832(18) . ?
O13 H13B 0.834(18) . ?
OW1 HW1A 0.832(18) . ?
OW1 HW1B 0.820(18) . ?
OW2 HW2A 0.925(19) . ?
OW2 HW2B 0.912(19) . ?
C1 C6 1.392(4) . ?
C1 C2 1.398(4) . ?
C1 C7 1.510(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.393(4) . ?
C6 C8 1.514(4) . ?
C9 C10 1.390(4) . ?
C9 C14 1.391(4) . ?
C9 C15 1.517(4) . ?
C10 C11 1.397(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.392(4) . ?
C14 C16 1.518(4) . ?
