# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1403137'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_audit_creation_method           MoPro12
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C6 H5 Cl2 K O6'
_chemical_formula_sum            'C6 H5 Cl2 K O6'
_chemical_formula_weight         283.096
_chemical_absolute_configuration ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
H H 0.0000 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
O O 0.0106 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
Cl Cl 0.1484 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
_cell_length_a                   9.986(9)
_cell_length_b                   15.210(16)
_cell_length_c                   6.350(6)
_cell_angle_alpha                90.
_cell_angle_beta                 99.09(3)
_cell_angle_gamma                90.
_cell_volume                     952.(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    120
_cell_measurement_theta_min      4.92
_cell_measurement_theta_max      49.86
_exptl_crystal_description       rod
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.031
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_process_details   none
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.72542
_exptl_absorpt_correction_T_max  0.97206
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            179543
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.06870
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         46.36
_reflns_number_total             7923
_reflns_number_gt                5688
_reflns_threshold_expression     >2.0sigma(I)
_computing_data_collection       
'APEX2, SADABS and SAINT (Bruker AXS Inc., Madison, Wisconsin, USA.)'
_computing_cell_refinement       
'APEX2, SADABS and SAINT (Bruker AXS Inc., Madison, Wisconsin, USA.)'
_computing_data_reduction        
'APEX2, SADABS and SAINT (Bruker AXS Inc., Madison, Wisconsin, USA.)'
_computing_structure_solution    SHELXL-97
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_publication_material  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_refine_special_details          
;
 Refinement of F² against reflections.
 The threshold expression of F² > 2sigma(F²) is
 used for calculating R-factors(gt) and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'calc w =1/[0.13*σ²(Fo²)]'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
# refall refxyz hetero heteroxyz constr 

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         7923
_refine_ls_number_parameters     407
_refine_ls_number_restraints     5
# R-factors: R(F)  &  wR2(I) 
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0130
_refine_ls_wR_factor_ref         0.0272
_refine_ls_wR_factor_gt          0.0262
_refine_ls_goodness_of_fit_ref   0.963
# GOF computed assuming  all parameters refined:     519
_refine_ls_restrained_S_all      0.559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        32.61
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.065
###  to get diff_density_max min & rms : 
###  run MoPro  : WRIT FOUR   to create FOURier file 
### run VMoPro : FOUR  FastFourierTransform  
### to get a 3D grid (Xplor format) on whole unit-cell
###  To get max min rms statistics
###  run VMoPro: GRID STAT   or 
###  open 3D xplor grid with MoProViewer 

loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
K K1 0.186396(7) 0.941123(5) 0.157508(12) 0.0140(2) Uani 1 d . . . .
Cl CL1 0.002449(9) 0.591449(5) 0.156078(15) 0.0125(2) Uani 1 d . . . .
Cl CL2 -0.404750(9) 0.912499(6) 0.068374(15) 0.0137(2) Uani 1 d . . . .
O O1 -0.47161(5) 0.72261(3) 0.04959(8) 0.0140(2) Uani 1 d . . . .
H H1 -0.4847(9) 0.65970(15) 0.0527(15) 0.02071 Uani 1 d D U . .
O O2 -0.30064(5) 0.58972(3) 0.09661(8) 0.0137(2) Uani 1 d . . . .
O O3 0.07327(5) 0.78302(3) 0.19293(8) 0.0140(2) Uani 1 d . . . .
O O4 -0.10365(5) 0.91781(3) 0.11991(8) 0.0136(2) Uani 1 d . . . .
C C1 -0.34105(4) 0.74108(3) 0.08124(6) 0.0113(2) Uani 1 d . . . .
C C2 -0.24614(4) 0.66347(3) 0.10420(6) 0.0111(2) Uani 1 d . . . .
C C3 -0.10560(4) 0.68031(2) 0.13478(7) 0.0116(2) Uani 1 d . . . .
C C4 -0.04967(4) 0.76537(3) 0.15426(6) 0.0113(2) Uani 1 d . . . .
C C5 -0.14950(4) 0.84335(3) 0.12200(6) 0.0111(2) Uani 1 d . . . .
C C6 -0.29427(4) 0.82504(3) 0.09295(6) 0.0116(2) Uani 1 d . . . .
O O5 0.37095(3) 0.91526(2) 0.53399(6) 0.0173(2) Uani 1 d . . . .
H H5A 0.3369(7) 0.8944(5) 0.6595(7) 0.02526 Uani 1 d D U . .
H H5B 0.3727(8) 0.97813(15) 0.5549(13) 0.02607 Uani 1 d D U . .
O O6 0.28878(2) 0.82850(3) -0.12697(5) 0.0172(2) Uani 1 d . . . .
H H6A 0.2168(5) 0.7886(4) -0.1846(12) 0.02390 Uani 1 d D U . .
H H6B 0.3625(5) 0.7898(4) -0.0709(12) 0.02553 Uani 1 d D U . .


_geom_special_details            
;                                    
;

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 O3 2.681(3) . ?
K1 O4 2.890(3) . ?
K1 O6 2.798(3) . ?
K1 O5 2.806(3) . ?
CL1 C3 1.7214(18) . ?
CL2 C6 1.7196(18) . ?
O1 C1 1.3178(13) . ?
O1 H1 0.9664(14) . ?
O2 C2 1.2444(13) . ?
O3 K1 2.681(3) . ?
O3 C4 1.2428(13) . ?
O4 K1 2.890(3) . ?
O4 C5 1.2224(13) . ?
C1 C6 1.3578(14) . ?
C1 C2 1.5063(16) . ?
C2 C3 1.4096(14) . ?
C3 C4 1.4068(15) . ?
C4 C5 1.5422(16) . ?
C5 C6 1.4552(14) . ?
O5 K1 2.806(3) . ?
O5 H5B 0.9651(14) . ?
O5 H5A 0.9680(13) . ?
O6 K1 2.798(3) . ?
O6 H6B 0.9659(14) . ?
O6 H6A 0.9667(14) . ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 K1 O4 57.79(3) . . . ?
O3 K1 O6 72.95(3) . . . ?
O3 K1 O5 91.81(3) . . . ?
O4 K1 O6 109.59(3) . . . ?
O4 K1 O5 124.60(5) . . . ?
O6 K1 O5 101.91(3) . . . ?
C1 O1 H1 110.(2) . . . ?
C6 C1 C2 121.73(5) . . . ?
C3 C2 C1 117.93(5) . . . ?
C4 C3 C2 123.51(5) . . . ?
C6 C5 C4 118.56(5) . . . ?
H5B O5 H5A 102.(3) . . . ?
H6B O6 H6A 104.(3) . . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
K1 O3 C4 C3 . . . . 167.35(4) ?
K1 O3 C4 C5 . . . . -11.82(2) ?
K1 O4 C5 C6 . . . . -176.72(4) ?
K1 O4 C5 C4 . . . . 2.56(2) ?
CL1 C3 C4 O3 . . . . -2.44(3) ?
CL1 C3 C4 C5 . . . . 176.736(12) ?
CL1 C3 C2 O2 . . . . 2.07(3) ?
CL1 C3 C2 C1 . . . . -178.84(4) ?
CL2 C6 C1 O1 . . . . 0.42(3) ?
CL2 C6 C1 C2 . . . . -179.47(4) ?
CL2 C6 C5 O4 . . . . -3.42(3) ?
CL2 C6 C5 C4 . . . . 177.29(4) ?
O1 C1 C6 C5 . . . . -178.24(5) ?
O1 C1 C2 O2 . . . . -1.84(3) ?
O1 C1 C2 C3 . . . . 178.982(17) ?
H1 O1 C1 C6 . . . . -177.3(3) ?
H1 O1 C1 C2 . . . . 2.6(5) ?
O2 C2 C3 C4 . . . . -176.188(19) ?
O2 C2 C1 C6 . . . . 178.06(3) ?
O3 K1 O4 C5 . . . . -5.31(5) ?
O3 K1 O6 H6B . . . . -80.9(4) ?
O3 K1 O6 H6A . . . . 35.7(5) ?
O3 K1 O5 H5B . . . . -151.4(5) ?
O3 K1 O5 H5A . . . . -48.1(5) ?
O3 C4 C3 C2 . . . . 175.805(19) ?
O3 C4 C5 O4 . . . . 5.39(3) ?
O3 C4 C5 C6 . . . . -175.296(17) ?
O4 K1 O3 C4 . . . . 9.15(5) ?
O4 K1 O6 H6B . . . . -126.4(5) ?
O4 K1 O6 H6A . . . . -9.8(4) ?
O4 K1 O5 H5B . . . . -100.1(5) ?
O4 K1 O5 H5A . . . . 3.1(4) ?
O4 C5 C6 C1 . . . . 175.27(2) ?
O4 C5 C4 C3 . . . . -173.86(2) ?
C1 C6 C5 C4 . . . . -4.01(3) ?
C1 C2 C3 C4 . . . . 2.89(3) ?
C2 C3 C4 C5 . . . . -5.02(3) ?
C2 C1 C6 C5 . . . . 1.87(3) ?
C3 C4 C5 C6 . . . . 5.45(3) ?
C3 C2 C1 C6 . . . . -1.12(3) ?
C4 O3 K1 O6 . . . . -118.27(3) ?
C4 O3 K1 O5 . . . . 139.83(4) ?
C5 O4 K1 O6 . . . . 48.39(3) ?
C5 O4 K1 O5 . . . . -72.39(3) ?
O5 K1 O6 H6B . . . . 7.3(4) ?
O5 K1 O6 H6A . . . . 123.9(5) ?
H5A O5 K1 O6 . . . . -121.1(5) ?
H5B O5 K1 O6 . . . . 135.7(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O5 0.9664(14) 1.827(2) 2.613(3) 136.4(6) 4_464
O1 H1 O2 0.9664(14) 2.104(3) 2.632(3) 112.7(5) 1_555
O5 H5B O2 0.9651(14) 2.026(3) 2.835(3) 140.1(6) 2_555
O5 H5A O6 0.9680(13) 1.8109(18) 2.758(2) 165.3(3) 1_556
O6 H6A CL1 0.9667(14) 2.872(3) 3.211(3) 101.7(4) 4_564
O6 H6A O3 0.9667(14) 1.870(2) 2.835(3) 176.53(6) 4_564
O6 H6B O1 0.9659(14) 1.993(2) 2.954(3) 173.22(10) 1_655

#---------------------------------------------#
#   ANHARMONIC PARAMETERS                     #
#---------------------------------------------#

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_333
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_123
K1 1.75E-04 -1.33E-05 -8.10E-05 -5.38E-05 4.77E-05 -5.88E-05 2.09E-04 -2.37E-05
-1.91E-04 -3.95E-05

#---------------------------------------------#
#   MULTIPOLE PARAMETERS                      #
#---------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
K1 6.07927 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0.9928(13) 1. 6 1.750 6 1.750 6 1.750 6 1.750 6 1.750
CL1 7.14498 0. 0.018(8) 0.012(9) -0.043(8) -0.169(10) -0.001(9) -0.009(9)
-0.007(9) -0.006(8) 0.138(12) 0.011(11) 0.005(11) 0.022(10) 0.001(11)
-0.013(10) -0.019(10) 0.035(16) 0.004(11) -0.036(11) 0.022(14) -0.018(14)
0.020(14) 0.013(13) 0.020(13) 0.004(13) 1.0097(13) 1.01(2) 4 4.259 4 4.259 4
4.259 6 4.259 8 4.259
CL2 7.23215 0. 0.002(9) 0.007(9) -0.024(9) -0.185(11) -0.006(10) 0.001(9)
0.015(10) -0.012(9) 0.143(14) 0.017(12) -0.012(12) 0.009(12) 0.001(12)
-0.008(11) -0.015(11) 0.000(17) -0.008(13) 0.001(13) 0.021(16) -0.040(15)
0.002(16) 0.028(15) -0.012(15) 0.031(15) 1.0010(13) 0.93(2) 4 4.259 4 4.259 4
4.259 6 4.259 8 4.259
O1 6.18235 0. -0.05410) 0.040(11) 0.003(10) -0.013(11) -0.005(10) 0.017(11)
0.007(10) 0.027(11) -0.016(11) -0.019(9) -0.005(10) 0.021(9) -0.008(10)
-0.118(10) 0.000(10) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.9873(14) 0.82(2) 2 4.466 2
4.466 2 4.466 3 4.466 4 4.466
H1 0.72841 0. 0. 0. 0.102(9) 0.072(13) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 1.179(18) 1.20(4) 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000
O2 6.18504 0. -0.101(11) -0.029(11) 0.020(11) -0.053(11) -0.012(12) -0.010(10)
-0.091(10) 0.009(12) -0.016(11) -0.024(10) 0.009(10) 0.011(10) -0.006(10)
0.047(9) 0.005(11) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.9922(14) 0.76(2) 2 4.466 2
4.466 2 4.466 3 4.466 4 4.466
O3 6.30328 0. -0.048(11) -0.002(11) 0.030(11) -0.090(11) -0.008(12) -0.013(10)
-0.057(10) 0.010(12) 0.004(11) -0.040(10) 0.002(10) -0.004(10) -0.018(10)
0.048(9) 0.007(11) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.9786(13) 0.81(2) 2 4.466 2
4.466 2 4.466 3 4.466 4 4.466
O4 6.18187 0. -0.052(9) -0.018(10) -0.007(10) -0.112(11) -0.015(11) 0.005(10)
-0.066(10) -0.016(11) -0.003(10) -0.022(9) 0.005(9) 0.018(9) -0.014(9) 0.036(9)
0.009(10) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.9941(14) 0.82(2) 2 4.466 2 4.466 2 4.466
3 4.466 4 4.466
C1 3.88448 0. 0.081(11) -0.013(11) 0.005(11) -0.224(11) -0.010(11) -0.013(11)
-0.054(12) -0.056(12) -0.008(13) 0.040(11) -0.026(11) 0.014(13) 0.001(12)
-0.286(14) -0.045(15) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.014(3) 0.960(17) 2 3.176 2
3.176 2 3.176 3 3.176 4 3.176
C2 4.03651 0. -0.086(11) -0.034(12) -0.004(11) -0.261(11) -0.020(12) -0.002(11)
0.066(12) -0.041(12) -0.009(13) 0.007(11) -0.034(12) 0.018(13) -0.023(13)
-0.326(15) -0.056(17) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.998(3) 0.953(17) 2 3.176 2
3.176 2 3.176 3 3.176 4 3.176
C3 4.19933 0. 0.093(10) 0.023(11) -0.004(11) -0.086(11) 0.000(10) -0.008(11)
-0.051(11) -0.003(12) -0.025(13) 0.024(11) 0.005(11) 0.008(12) -0.008(13)
-0.256(14) -0.003(15) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.984(3) 0.953(19) 2 3.176 2
3.176 2 3.176 3 3.176 4 3.176
C4 3.81415 0. -0.024(11) -0.021(11) 0.002(11) -0.220(11) 0.010(11) 0.019(10)
0.034(12) -0.042(12) -0.013(13) 0.006(12) -0.001(11) -0.007(13) 0.001(13)
-0.290(14) -0.017(16) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.020(3) 0.948(17) 2 3.176 2
3.176 2 3.176 3 3.176 4 3.176
C5 3.99684 0. -0.049(11) -0.014(11) 0.002(10) -0.238(11) 0.003(11) 0.001(10)
0.081(11) 0.002(12) -0.027(13) -0.034(11) 0.011(11) 0.000(13) 0.000(12)
-0.312(14) -0.008(16) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.006(3) 0.954(17) 2 3.176 2
3.176 2 3.176 3 3.176 4 3.176
C6 4.08857 0. 0.064(11) 0.013(12) 0.000(11) -0.072(11) 0.017(10) -0.012(11)
-0.048(11) -0.021(12) 0.038(13) 0.010(11) -0.009(11) 0.010(12) -0.007(13)
-0.253(14) 0.001(15) 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.000(3) 0.952(19) 2 3.176 2
3.176 2 3.176 3 3.176 4 3.176
O5 6.62381 0. 0.002(8) 0.000(6) 0.000(7) 0.055(8) 0.000(8) 0.000(8) -0.019(8)
0.000(7) 0.000(8) -0.031(8) 0.000(7) 0.000(6) -0.000(8) -0.120(9) 0.000(8) 0.
0. 0. 0. 0. 0. 0. 0. 0. 0.9599(9) 0.78(2) 2 4.466 2 4.466 2 4.466 3 4.466 4
4.466
H5A 0.67380 0. 0. 0. 0.092(4) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 1.286(11) 1.36(3) 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000
H5B 0.67380 0. 0. 0. 0.092(4) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 1.286(11) 1.36(3) 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000
O6 6.62381 0. 0.002(8) 0.000(6) 0.000(7) 0.055(8) 0.000(8) 0.000(8) -0.019(8)
0.000(7) 0.000(8) -0.031(8) 0.000(7) 0.000(6) -0.000(8) -0.120(9) 0.000(8) 0.
0. 0. 0. 0. 0. 0. 0. 0. 0.9599(9) 0.78(2) 2 4.466 2 4.466 2 4.466 3 4.466 4
4.466
H6A 0.67380 0. 0. 0. 0.092(4) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 1.286(11) 1.36(3) 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000
H6B 0.67380 0. 0. 0. 0.092(4) 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 1.286(11) 1.36(3) 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
K1 O3 bZ K1 O6 X
CL1 C3 Z CL1 C4 X
CL2 C6 Z CL2 C1 X
O1 C1 bX O1 H1 Y
H1 O1 Z H1 C1 X
O2 C2 X O2 C3 Y
O3 C4 X O3 C3 Y
O4 C5 X O4 C6 Y
C1 C6 bX C1 C2 Y
C2 C3 bX C2 C1 Y
C3 C4 bX C3 C2 Y
C4 C3 bX C4 C5 Y
C5 C6 bX C5 C4 Y
C6 C1 bX C6 C5 Y
O5 H5A bX O5 H5B Y
H5A O5 Z H5A H5B X
H5B O5 Z H5B H5A X
O6 H6B bX O6 H6A Y
H6A O6 Z H6A H6B X
H6B O6 Z H6B H6A X
