#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:59:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180487 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/56/7215673.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_7215673
loop_
_publ_author_name
'Liu, Da-Peng'
'Peng, Jun-Bo'
'Lin, Xin-Ping'
'Huang, Que'
'Kong, Xiang-Jian'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Myo-inositol supported heterometallic Dy24M2 (M = Ni, Mn) cages
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5527
_journal_paper_doi               10.1039/c4ce00362d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C104 H458 Cl29 Dy25 Ni2 O364'
_chemical_formula_weight         12742.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   25.5089(9)
_cell_length_b                   25.5089(9)
_cell_length_c                   34.3318(17)
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9654
_cell_measurement_theta_min      2.7072
_cell_volume                     19346.9(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1672
_diffrn_reflns_av_sigmaI/netI    0.2339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            43433
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    5.191
_exptl_absorpt_correction_T_max  0.5747
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12386
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         3.048
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11507
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.193
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0614P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                4113
_reflns_number_total             11507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00362d2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215673--7215674.cif.
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7215673
#BEGIN Tags that were not found in dictionaries:
_platon_compound1_details
;
SQUEEZE removed 4 disordered ethanol molecules, 80 disordered 
water molecules and 24 CLO4- per formula unit. This valueis calculated 
based upon elemental analysis data and TGA data.
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy 0.34009(2) 0.58187(2) 0.437886(15) 0.04043(16) Uani 1 1 d .
Dy2 Dy 0.26478(3) 0.40801(3) 0.430380(19) 0.0627(2) Uani 1 1 d .
Dy3 Dy 0.43421(3) 0.50586(3) 0.434076(17) 0.05825(18) Uani 1 1 d .
Dy4 Dy 0.45429(5) 0.38671(5) 0.2500 0.0882(4) Uani 1 2 d SU
Dy5 Dy 0.28644(5) 0.28275(5) 0.2500 0.0842(4) Uani 1 2 d S
Dy6 Dy 0.6667 0.3333 0.2500 0.1575(13) Uani 1 6 d S
Ni1 Ni 0.3333 0.6667 0.36022(6) 0.0378(7) Uani 1 3 d S
Cl1 Cl 0.3333 0.6667 0.5848(2) 0.125(3) Uani 1 3 d S
O1 O 0.4752(4) 0.3848(4) 0.3180(3) 0.096(3) Uani 1 1 d .
H1B H 0.5154 0.3983 0.3265 0.115 Uiso 1 1 calc R
O2 O 0.3722(4) 0.3361(4) 0.2881(2) 0.076(3) Uani 1 1 d .
O3 O 0.2646(5) 0.2569(4) 0.3196(3) 0.098(4) Uani 1 1 d .
H3B H 0.2270 0.2239 0.3279 0.117 Uiso 1 1 calc R
O4 O 0.2540(4) 0.3280(4) 0.3831(2) 0.086(4) Uani 1 1 d .
H4B H 0.2181 0.2899 0.3805 0.103 Uiso 1 1 calc R
O5 O 0.3521(3) 0.4372(3) 0.3972(2) 0.062(2) Uani 1 1 d .
O6 O 0.4628(4) 0.4599(4) 0.3825(3) 0.091(3) Uani 1 1 d .
H6B H 0.5042 0.4724 0.3782 0.109 Uiso 1 1 calc R
O7 O 0.6285(3) 0.6999(4) 0.3764(3) 0.098(4) Uani 1 1 d .
H7B H 0.6364 0.6765 0.3890 0.147 Uiso 1 1 calc R
O8 O 0.6086(5) 0.8011(5) 0.3744(3) 0.127(5) Uani 1 1 d .
H8B H 0.6435 0.8211 0.3583 0.152 Uiso 1 1 calc R
O9 O 0.5045(3) 0.7701(3) 0.41067(19) 0.049(2) Uani 1 1 d .
O10 O 0.3991(3) 0.6722(3) 0.39780(17) 0.0354(19) Uani 1 1 d .
O11 O 0.4179(3) 0.5794(3) 0.4086(2) 0.049(2) Uani 1 1 d .
O12 O 0.5258(4) 0.5903(4) 0.4062(4) 0.130(5) Uani 1 1 d .
H12B H 0.5640 0.5930 0.4102 0.156 Uiso 1 1 calc R
O13 O 0.3440(3) 0.4940(3) 0.4607(2) 0.047(2) Uani 1 1 d .
H13D H 0.3428 0.4907 0.4898 0.056 Uiso 1 1 calc R
O14 O 0.3333 0.6667 0.4613(4) 0.040(4) Uani 1 3 d S
H14A H 0.3333 0.6667 0.4904 0.048 Uiso 1 3 calc SR
O15 O 0.4638(3) 0.5667(4) 0.4911(2) 0.082(2) Uani 1 1 d .
O16 O 0.4155(3) 0.6204(3) 0.48985(17) 0.048(2) Uani 1 1 d .
O17 O 0.4046(4) 0.4226(4) 0.4775(2) 0.079(3) Uani 1 1 d .
O18 O 0.3035(4) 0.3624(4) 0.4721(3) 0.085(4) Uani 1 1 d .
O19 O 0.3325(9) 0.6074(10) 0.5981(7) 0.349(13) Uani 1 1 d .
O20 O 0.3333 0.6667 0.5476(5) 0.205(14) Uani 1 3 d S
O1W O 0.3237(10) 0.2055(8) 0.2500 0.165(10) Uani 1 2 d S
O2W O 0.1967(12) 0.1933(11) 0.2500 0.230(15) Uani 1 2 d S
O3W O 0.4579(10) 0.2962(9) 0.2500 0.1836(8) Uani 1 2 d SU
O4W O 0.4277(6) 0.4622(6) 0.2500 0.132(7) Uani 1 2 d S
O5W O 0.1752(6) 0.3097(4) 0.4473(3) 0.128(5) Uani 1 1 d .
O6W O 0.5620(7) 0.4179(8) 0.2500 0.151(5) Uani 1 2 d S
O7W O 0.2145(4) 0.4215(4) 0.4856(3) 0.100(4) Uani 1 1 d .
O8W O 0.5236(4) 0.5067(4) 0.4575(2) 0.087(3) Uani 1 1 d .
O9W O 0.2776(4) 0.5474(3) 0.49759(19) 0.055(3) Uani 1 1 d .
O10W O 0.5295(10) 0.4925(11) 0.2500 0.227(14) Uani 1 2 d S
O11W O 0.5723(11) 0.3171(10) 0.2500 0.281(17) Uani 1 2 d S
O12W O 0.7439(6) 0.3399(8) 0.2994(5) 0.216(9) Uani 1 1 d .
O13W O 0.2816(10) 0.3772(6) 0.2500 0.176(9) Uani 1 2 d S
O14W O 0.3955(3) 0.7335(3) 0.3210(2) 0.051(2) Uani 1 1 d .
C1 C 0.5750(5) 0.6957(6) 0.3910(3) 0.059(4) Uani 1 1 d .
H1A H 0.5786 0.7056 0.4194 0.070 Uiso 1 1 calc R
C2 C 0.5217(10) 0.6381(11) 0.3828(8) 0.1858(8) Uani 1 1 d U
H2A H 0.5158 0.6286 0.3543 0.223 Uiso 1 1 calc R
C3 C 0.4623(6) 0.6342(7) 0.4034(5) 0.100(6) Uani 1 1 d .
H3A H 0.4749 0.6537 0.4296 0.119 Uiso 1 1 calc R
C4 C 0.4526(4) 0.6738(5) 0.3792(3) 0.0395(8) Uani 1 1 d U
H4A H 0.4421 0.6569 0.3522 0.047 Uiso 1 1 calc R
C5 C 0.5013(7) 0.7375(7) 0.3777(5) 0.1074(8) Uani 1 1 d U
H5A H 0.4923 0.7567 0.3552 0.129 Uiso 1 1 calc R
C6 C 0.5638(6) 0.7385(6) 0.3677(5) 0.0879(8) Uani 1 1 d U
H6A H 0.5639 0.7292 0.3394 0.105 Uiso 1 1 calc R
C7 C 0.3761(6) 0.3181(6) 0.3229(4) 0.081(4) Uani 1 1 d .
H7A H 0.3826 0.2828 0.3196 0.097 Uiso 1 1 calc R
C8 C 0.4272(6) 0.3634(6) 0.3457(4) 0.080(5) Uani 1 1 d .
H8A H 0.4356 0.3440 0.3683 0.096 Uiso 1 1 calc R
C9 C 0.4182(5) 0.4151(6) 0.3594(5) 0.074(4) Uani 1 1 d .
H9A H 0.4129 0.4351 0.3358 0.089 Uiso 1 1 calc R
C10 C 0.3614(5) 0.3903(6) 0.3832(3) 0.062(4) Uani 1 1 d .
H10A H 0.3663 0.3692 0.4063 0.074 Uiso 1 1 calc R
C11 C 0.3048(5) 0.3452(6) 0.3616(3) 0.064(4) Uani 1 1 d .
H11A H 0.3016 0.3672 0.3385 0.076 Uiso 1 1 calc R
C12 C 0.3087(6) 0.2918(5) 0.3455(3) 0.068(5) Uani 1 1 d .
H12A H 0.3068 0.2656 0.3678 0.081 Uiso 1 1 calc R
C13 C 0.4794(8) 0.6336(8) 0.5430(6) 0.1287(8) Uani 1 1 d U
H13A H 0.5067 0.6188 0.5510 0.193 Uiso 1 1 calc R
H13B H 0.4489 0.6240 0.5633 0.193 Uiso 1 1 calc R
H13C H 0.5028 0.6775 0.5392 0.193 Uiso 1 1 calc R
C14 C 0.4468(5) 0.6017(6) 0.5032(4) 0.0569(8) Uani 1 1 d U
C15 C 0.3559(8) 0.3322(8) 0.5163(6) 0.1333(8) Uani 1 1 d U
H15A H 0.3983 0.3454 0.5224 0.200 Uiso 1 1 calc R
H15B H 0.3355 0.2901 0.5073 0.200 Uiso 1 1 calc R
H15C H 0.3356 0.3354 0.5396 0.200 Uiso 1 1 calc R
C16 C 0.3532(9) 0.3762(9) 0.4813(7) 0.1280(8) Uani 1 1 d U
Cl2 Cl 0.4565(4) 0.6590(4) 0.2500 0.1940(8) Uani 1 2 d SDU
O21 O 0.4311(5) 0.6961(5) 0.2500 0.1700(8) Uani 1 2 d SDU
O22 O 0.4970(5) 0.6715(6) 0.2836(4) 0.2072(8) Uani 1 1 d DU
O23 O 0.4148(7) 0.5959(5) 0.2500 0.2240(8) Uani 1 2 d SDU
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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
O11 Dy1 O9 96.4(3) . 3_565
O11 Dy1 O14 129.59(19) . .
O9 Dy1 O14 127.7(2) 3_565 .
O11 Dy1 O13 71.0(3) . .
O9 Dy1 O13 68.7(2) 3_565 .
O14 Dy1 O13 141.5(3) . .
O11 Dy1 O10 118.1(3) . 3_565
O9 Dy1 O10 68.2(2) 3_565 3_565
O14 Dy1 O10 68.5(3) . 3_565
O13 Dy1 O10 136.7(2) . 3_565
O11 Dy1 O16 79.0(3) . .
O9 Dy1 O16 143.2(2) 3_565 .
O14 Dy1 O16 77.8(3) . .
O13 Dy1 O16 75.4(2) . .
O10 Dy1 O16 145.8(2) 3_565 .
O11 Dy1 O10 68.9(3) . .
O9 Dy1 O10 120.3(2) 3_565 .
O14 Dy1 O10 68.1(3) . .
O13 Dy1 O10 139.6(2) . .
O10 Dy1 O10 69.9(3) 3_565 .
O16 Dy1 O10 92.4(2) . .
O11 Dy1 O9W 141.3(3) . .
O9 Dy1 O9W 85.3(2) 3_565 .
O14 Dy1 O9W 73.6(3) . .
O13 Dy1 O9W 73.7(3) . .
O10 Dy1 O9W 98.5(3) 3_565 .
O16 Dy1 O9W 77.0(2) . .
O10 Dy1 O9W 141.6(3) . .
O11 Dy1 C3 24.4(4) . .
O9 Dy1 C3 117.1(4) 3_565 .
O14 Dy1 C3 105.2(4) . .
O13 Dy1 C3 91.5(4) . .
O10 Dy1 C3 111.8(4) 3_565 .
O16 Dy1 C3 70.7(4) . .
O10 Dy1 C3 48.4(4) . .
O9W Dy1 C3 147.1(4) . .
O11 Dy1 Ni1 89.6(2) . .
O9 Dy1 Ni1 90.58(16) 3_565 .
O14 Dy1 Ni1 69.4(3) . .
O13 Dy1 Ni1 149.07(17) . .
O10 Dy1 Ni1 35.38(17) 3_565 .
O16 Dy1 Ni1 125.57(17) . .
O10 Dy1 Ni1 35.50(15) . .
O9W Dy1 Ni1 129.1(2) . .
C3 Dy1 Ni1 77.4(3) . .
O11 Dy1 Dy3 34.27(19) . .
O9 Dy1 Dy3 85.75(19) 3_565 .
O14 Dy1 Dy3 146.03(13) . .
O13 Dy1 Dy3 37.24(17) . .
O10 Dy1 Dy3 141.04(14) 3_565 .
O16 Dy1 Dy3 69.87(18) . .
O10 Dy1 Dy3 102.37(18) . .
O9W Dy1 Dy3 108.0(2) . .
C3 Dy1 Dy3 54.5(3) . .
Ni1 Dy1 Dy3 122.27(2) . .
O11 Dy1 Dy2 82.97(17) . .
O9 Dy1 Dy2 33.21(17) 3_565 .
O14 Dy1 Dy2 147.29(12) . .
O13 Dy1 Dy2 35.52(16) . .
O10 Dy1 Dy2 101.31(15) 3_565 .
O16 Dy1 Dy2 110.52(18) . .
O10 Dy1 Dy2 139.62(15) . .
O9W Dy1 Dy2 77.58(18) . .
C3 Dy1 Dy2 107.4(3) . .
Ni1 Dy1 Dy2 120.68(3) . .
Dy3 Dy1 Dy2 59.045(17) . .
O5 Dy2 O9 90.1(3) . 3_565
O5 Dy2 O18 83.2(3) . .
O9 Dy2 O18 148.1(3) 3_565 .
O5 Dy2 O13 70.9(3) . .
O9 Dy2 O13 69.1(3) 3_565 .
O18 Dy2 O13 79.3(3) . .
O5 Dy2 O7W 148.6(3) . .
O9 Dy2 O7W 80.9(3) 3_565 .
O18 Dy2 O7W 88.7(4) . .
O13 Dy2 O7W 77.8(3) . .
O5 Dy2 O5W 135.1(4) . .
O9 Dy2 O5W 127.1(4) 3_565 .
O18 Dy2 O5W 76.1(4) . .
O13 Dy2 O5W 140.2(3) . .
O7W Dy2 O5W 70.9(3) . .
O5 Dy2 O4 68.5(3) . .
O9 Dy2 O4 122.5(3) 3_565 .
O18 Dy2 O4 84.0(3) . .
O13 Dy2 O4 137.5(3) . .
O7W Dy2 O4 140.8(3) . .
O5W Dy2 O4 69.9(3) . .
O5 Dy2 O8 100.7(3) . 3_565
O9 Dy2 O8 66.3(3) 3_565 3_565
O18 Dy2 O8 145.6(3) . 3_565
O13 Dy2 O8 134.5(3) . 3_565
O7W Dy2 O8 103.0(4) . 3_565
O5W Dy2 O8 77.5(4) . 3_565
O4 Dy2 O8 66.5(3) . 3_565
O5 Dy2 Dy3 35.49(17) . .
O9 Dy2 Dy3 85.2(2) 3_565 .
O18 Dy2 Dy3 71.3(2) . .
O13 Dy2 Dy3 36.94(18) . .
O7W Dy2 Dy3 113.3(2) . .
O5W Dy2 Dy3 146.9(3) . .
O4 Dy2 Dy3 100.61(19) . .
O8 Dy2 Dy3 129.2(3) 3_565 .
O5 Dy2 Dy1 79.24(19) . .
O9 Dy2 Dy1 32.35(19) 3_565 .
O18 Dy2 Dy1 115.9(2) . .
O13 Dy2 Dy1 36.72(18) . .
O7W Dy2 Dy1 77.2(2) . .
O5W Dy2 Dy1 145.7(3) . .
O4 Dy2 Dy1 139.95(19) . .
O8 Dy2 Dy1 98.3(2) 3_565 .
Dy3 Dy2 Dy1 59.241(16) . .
O11 Dy3 O5 86.8(3) . .
O11 Dy3 O13 71.8(2) . .
O5 Dy3 O13 70.1(3) . .
O11 Dy3 O15 84.8(3) . .
O5 Dy3 O15 144.6(3) . .
O13 Dy3 O15 74.6(2) . .
O11 Dy3 O17 149.5(3) . .
O5 Dy3 O17 84.6(3) . .
O13 Dy3 O17 77.8(3) . .
O15 Dy3 O17 85.5(3) . .
O11 Dy3 O8W 132.8(3) . .
O5 Dy3 O8W 133.1(3) . .
O13 Dy3 O8W 137.1(3) . .
O15 Dy3 O8W 74.2(3) . .
O17 Dy3 O8W 71.1(3) . .
O11 Dy3 O6 109.8(3) . .
O5 Dy3 O6 67.3(3) . .
O13 Dy3 O6 137.1(3) . .
O15 Dy3 O6 147.4(3) . .
O17 Dy3 O6 93.7(3) . .
O8W Dy3 O6 74.7(3) . .
O11 Dy3 O12 67.3(3) . .
O5 Dy3 O12 123.8(4) . .
O13 Dy3 O12 135.1(3) . .
O15 Dy3 O12 84.0(4) . .
O17 Dy3 O12 139.9(3) . .
O8W Dy3 O12 68.8(3) . .
O6 Dy3 O12 75.8(4) . .
O11 Dy3 Dy2 84.94(16) . .
O5 Dy3 Dy2 34.58(19) . .
O13 Dy3 Dy2 37.01(16) . .
O15 Dy3 Dy2 110.27(18) . .
O17 Dy3 Dy2 71.6(2) . .
O8W Dy3 Dy2 141.8(2) . .
O6 Dy3 Dy2 100.24(19) . .
O12 Dy3 Dy2 147.9(3) . .
O11 Dy3 Dy1 33.69(18) . .
O5 Dy3 Dy1 80.8(2) . .
O13 Dy3 Dy1 38.60(17) . .
O15 Dy3 Dy1 73.3(2) . .
O17 Dy3 Dy1 115.9(2) . .
O8W Dy3 Dy1 145.9(2) . .
O6 Dy3 Dy1 134.1(2) . .
O12 Dy3 Dy1 97.7(3) . .
Dy2 Dy3 Dy1 61.714(17) . .
O2 Dy4 O2 71.1(4) 10_556 .
O2 Dy4 O4W 84.5(4) 10_556 .
O2 Dy4 O4W 84.5(4) . .
O2 Dy4 O3W 85.3(5) 10_556 .
O2 Dy4 O3W 85.3(5) . .
O4W Dy4 O3W 167.4(6) . .
O2 Dy4 O1 134.9(3) 10_556 .
O2 Dy4 O1 64.9(3) . .
O4W Dy4 O1 100.1(3) . .
O3W Dy4 O1 82.1(3) . .
O2 Dy4 O1 64.9(3) 10_556 10_556
O2 Dy4 O1 134.9(3) . 10_556
O4W Dy4 O1 100.1(3) . 10_556
O3W Dy4 O1 82.1(3) . 10_556
O1 Dy4 O1 153.1(5) . 10_556
O2 Dy4 O10W 129.5(5) 10_556 .
O2 Dy4 O10W 129.5(5) . .
O4W Dy4 O10W 58.2(8) . .
O3W Dy4 O10W 134.4(9) . .
O1 Dy4 O10W 87.8(3) . .
O1 Dy4 O10W 87.8(3) 10_556 .
O2 Dy4 O6W 139.3(3) 10_556 .
O2 Dy4 O6W 139.3(3) . .
O4W Dy4 O6W 118.2(5) . .
O3W Dy4 O6W 74.4(7) . .
O1 Dy4 O6W 77.4(2) . .
O1 Dy4 O6W 77.4(2) 10_556 .
O10W Dy4 O6W 60.0(8) . .
O2 Dy4 Dy5 35.53(19) 10_556 .
O2 Dy4 Dy5 35.53(19) . .
O4W Dy4 Dy5 83.3(3) . .
O3W Dy4 Dy5 84.1(5) . .
O1 Dy4 Dy5 99.9(2) . .
O1 Dy4 Dy5 99.9(2) 10_556 .
O10W Dy4 Dy5 141.5(7) . .
O6W Dy4 Dy5 158.5(4) . .
O2W Dy5 O2 140.1(5) . .
O2W Dy5 O2 140.1(5) . 10_556
O2 Dy5 O2 68.6(4) . 10_556
O2W Dy5 O3 75.7(2) . 10_556
O2 Dy5 O3 136.4(3) . 10_556
O2 Dy5 O3 68.4(3) 10_556 10_556
O2W Dy5 O3 75.7(2) . .
O2 Dy5 O3 68.4(3) . .
O2 Dy5 O3 136.4(3) 10_556 .
O3 Dy5 O3 151.1(4) 10_556 .
O2W Dy5 O13W 117.3(10) . .
O2 Dy5 O13W 85.4(5) . .
O2 Dy5 O13W 85.4(5) 10_556 .
O3 Dy5 O13W 98.4(3) 10_556 .
O3 Dy5 O13W 98.4(3) . .
O2W Dy5 O1W 78.8(9) . .
O2 Dy5 O1W 81.3(4) . .
O2 Dy5 O1W 81.3(4) 10_556 .
O3 Dy5 O1W 85.2(3) 10_556 .
O3 Dy5 O1W 85.2(3) . .
O13W Dy5 O1W 163.9(7) . .
O2W Dy5 Dy4 158.1(9) . .
O2 Dy5 Dy4 34.32(19) . .
O2 Dy5 Dy4 34.32(19) 10_556 .
O3 Dy5 Dy4 102.4(2) 10_556 .
O3 Dy5 Dy4 102.4(2) . .
O13W Dy5 Dy4 84.6(5) . .
O1W Dy5 Dy4 79.3(4) . .
O11W Dy6 O11W 120.000(4) 2_655 3_665
O11W Dy6 O11W 120.000(1) 2_655 .
O11W Dy6 O11W 120.000(2) 3_665 .
O11W Dy6 O12W 64.8(6) 2_655 .
O11W Dy6 O12W 71.6(6) 3_665 .
O11W Dy6 O12W 137.9(4) . .
O11W Dy6 O12W 64.8(6) 2_655 10_556
O11W Dy6 O12W 71.6(6) 3_665 10_556
O11W Dy6 O12W 137.9(4) . 10_556
O12W Dy6 O12W 83.8(8) . 10_556
O11W Dy6 O12W 71.6(6) 2_655 12_666
O11W Dy6 O12W 137.9(4) 3_665 12_666
O11W Dy6 O12W 64.8(6) . 12_666
O12W Dy6 O12W 136.3(3) . 12_666
O12W Dy6 O12W 80.3(6) 10_556 12_666
O11W Dy6 O12W 71.6(6) 2_655 3_665
O11W Dy6 O12W 137.9(4) 3_665 3_665
O11W Dy6 O12W 64.8(6) . 3_665
O12W Dy6 O12W 80.3(6) . 3_665
O12W Dy6 O12W 136.3(3) 10_556 3_665
O12W Dy6 O12W 83.8(8) 12_666 3_665
O11W Dy6 O12W 137.9(4) 2_655 2_655
O11W Dy6 O12W 64.8(6) 3_665 2_655
O11W Dy6 O12W 71.6(6) . 2_655
O12W Dy6 O12W 80.3(6) . 2_655
O12W Dy6 O12W 136.3(3) 10_556 2_655
O12W Dy6 O12W 136.3(3) 12_666 2_655
O12W Dy6 O12W 80.3(6) 3_665 2_655
O11W Dy6 O12W 137.9(4) 2_655 11_656
O11W Dy6 O12W 64.8(6) 3_665 11_656
O11W Dy6 O12W 71.6(6) . 11_656
O12W Dy6 O12W 136.3(3) . 11_656
O12W Dy6 O12W 80.3(6) 10_556 11_656
O12W Dy6 O12W 80.3(6) 12_666 11_656
O12W Dy6 O12W 136.3(3) 3_665 11_656
O12W Dy6 O12W 83.8(7) 2_655 11_656
O10 Ni1 O10 85.1(3) 2_665 3_565
O10 Ni1 O10 85.1(3) 2_665 .
O10 Ni1 O10 85.1(3) 3_565 .
O10 Ni1 O14W 94.9(2) 2_665 2_665
O10 Ni1 O14W 95.7(3) 3_565 2_665
O10 Ni1 O14W 179.2(3) . 2_665
O10 Ni1 O14W 95.7(3) 2_665 .
O10 Ni1 O14W 179.2(3) 3_565 .
O10 Ni1 O14W 94.9(3) . .
O14W Ni1 O14W 84.3(3) 2_665 .
O10 Ni1 O14W 179.2(3) 2_665 3_565
O10 Ni1 O14W 94.9(3) 3_565 3_565
O10 Ni1 O14W 95.7(3) . 3_565
O14W Ni1 O14W 84.2(3) 2_665 3_565
O14W Ni1 O14W 84.3(3) . 3_565
O10 Ni1 Dy1 42.8(2) 2_665 3_565
O10 Ni1 Dy1 43.52(17) 3_565 3_565
O10 Ni1 Dy1 91.54(19) . 3_565
O14W Ni1 Dy1 89.03(19) 2_665 3_565
O14W Ni1 Dy1 137.3(2) . 3_565
O14W Ni1 Dy1 137.0(2) 3_565 3_565
O10 Ni1 Dy1 43.52(17) 2_665 2_665
O10 Ni1 Dy1 91.54(19) 3_565 2_665
O10 Ni1 Dy1 42.8(2) . 2_665
O14W Ni1 Dy1 137.0(2) 2_665 2_665
O14W Ni1 Dy1 89.03(19) . 2_665
O14W Ni1 Dy1 137.3(2) 3_565 2_665
Dy1 Ni1 Dy1 67.99(4) 3_565 2_665
O10 Ni1 Dy1 91.54(19) 2_665 .
O10 Ni1 Dy1 42.8(2) 3_565 .
O10 Ni1 Dy1 43.52(17) . .
O14W Ni1 Dy1 137.3(2) 2_665 .
O14W Ni1 Dy1 137.0(2) . .
O14W Ni1 Dy1 89.03(19) 3_565 .
Dy1 Ni1 Dy1 67.99(4) 3_565 .
Dy1 Ni1 Dy1 67.99(4) 2_665 .
O20 Cl1 O19 106.9(10) . 3_565
O20 Cl1 O19 106.9(10) . 2_665
O19 Cl1 O19 111.9(9) 3_565 2_665
O20 Cl1 O19 106.9(10) . .
O19 Cl1 O19 111.9(9) 3_565 .
O19 Cl1 O19 111.9(9) 2_665 .
C8 O1 Dy4 120.0(8) . .
C7 O2 Dy4 121.6(8) . .
C7 O2 Dy5 121.8(7) . .
Dy4 O2 Dy5 110.2(3) . .
C12 O3 Dy5 117.1(7) . .
C11 O4 Dy2 112.9(7) . .
C10 O5 Dy2 116.4(6) . .
C10 O5 Dy3 110.6(6) . .
Dy2 O5 Dy3 109.9(3) . .
C9 O6 Dy3 119.6(8) . .
C6 O8 Dy2 118.5(9) . 2_665
C5 O9 Dy1 119.8(8) . 2_665
C5 O9 Dy2 123.4(8) . 2_665
Dy1 O9 Dy2 114.4(3) 2_665 2_665
C4 O10 Ni1 115.8(5) . .
C4 O10 Dy1 116.9(5) . 2_665
Ni1 O10 Dy1 101.8(3) . 2_665
C4 O10 Dy1 113.0(6) . .
Ni1 O10 Dy1 101.0(2) . .
Dy1 O10 Dy1 106.4(2) 2_665 .
C3 O11 Dy1 109.6(9) . .
C3 O11 Dy3 121.2(9) . .
Dy1 O11 Dy3 112.0(3) . .
C2 O12 Dy3 119.8(10) . .
Dy3 O13 Dy2 106.0(3) . .
Dy3 O13 Dy1 104.2(2) . .
Dy2 O13 Dy1 107.8(3) . .
Dy1 O14 Dy1 109.3(3) 3_565 2_665
Dy1 O14 Dy1 109.3(3) 3_565 .
Dy1 O14 Dy1 109.3(3) 2_665 .
C14 O15 Dy3 129.3(8) . .
C14 O16 Dy1 131.6(8) . .
C16 O17 Dy3 128.2(13) . .
C16 O18 Dy2 132.3(12) . .
O7 C1 C2 113.1(15) . .
O7 C1 C6 106.7(10) . .
C2 C1 C6 102.2(14) . .
C1 C2 O12 107.8(18) . .
C1 C2 C3 110.5(19) . .
O12 C2 C3 99.1(16) . .
O11 C3 C4 118.6(12) . .
O11 C3 C2 114.0(15) . .
C4 C3 C2 100.9(14) . .
O11 C3 Dy1 45.9(6) . .
C4 C3 Dy1 92.2(8) . .
C2 C3 Dy1 160.0(12) . .
C3 C4 C5 117.0(12) . .
C3 C4 O10 102.1(9) . .
C5 C4 O10 107.6(11) . .
O9 C5 C4 113.5(12) . .
O9 C5 C6 113.8(12) . .
C4 C5 C6 107.8(13) . .
O8 C6 C1 112.8(12) . .
O8 C6 C5 102.2(13) . .
C1 C6 C5 114.9(12) . .
O2 C7 C8 114.1(11) . .
O2 C7 C12 108.7(11) . .
C8 C7 C12 113.4(10) . .
O1 C8 C7 101.6(10) . .
O1 C8 C9 110.2(11) . .
C7 C8 C9 112.9(12) . .
O6 C9 C10 104.8(11) . .
O6 C9 C8 118.2(11) . .
C10 C9 C8 109.5(10) . .
O5 C10 C9 111.3(10) . .
O5 C10 C11 107.9(11) . .
C9 C10 C11 114.0(10) . .
O4 C11 C10 111.9(9) . .
O4 C11 C12 112.8(10) . .
C10 C11 C12 113.3(12) . .
O3 C12 C11 115.1(13) . .
O3 C12 C7 107.7(10) . .
C11 C12 C7 108.7(9) . .
O16 C14 O15 133.9(12) . .
O16 C14 C13 113.9(13) . .
O15 C14 C13 111.8(13) . .
O18 C16 O17 135(2) . .
O18 C16 C15 113.2(16) . .
O17 C16 C15 109.5(17) . .
O21 Cl2 O23 115.5(10) . .
O21 Cl2 O22 111.6(7) . .
O23 Cl2 O22 107.0(8) . .
O21 Cl2 O22 111.6(7) . 10_556
O23 Cl2 O22 107.0(8) . 10_556
O22 Cl2 O22 103.2(12) . 10_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O11 2.255(8) .
Dy1 O9 2.270(8) 3_565
Dy1 O14 2.393(4) .
Dy1 O13 2.424(7) .
Dy1 O10 2.425(7) 3_565
Dy1 O16 2.441(6) .
Dy1 O10 2.449(6) .
Dy1 O9W 2.472(7) .
Dy1 C3 2.956(14) .
Dy1 Ni1 3.4916(17) .
Dy1 Dy3 3.7677(10) .
Dy1 Dy2 3.8609(8) .
Dy2 O5 2.270(8) .
Dy2 O9 2.323(6) 3_565
Dy2 O18 2.349(11) .
Dy2 O13 2.355(6) .
Dy2 O7W 2.408(10) .
Dy2 O5W 2.473(9) .
Dy2 O4 2.512(9) .
Dy2 O8 2.548(12) 3_565
Dy2 Dy3 3.7600(9) .
Dy3 O11 2.289(8) .
Dy3 O5 2.322(7) .
Dy3 O13 2.351(7) .
Dy3 O15 2.374(8) .
Dy3 O17 2.388(9) .
Dy3 O8W 2.407(10) .
Dy3 O6 2.428(9) .
Dy3 O12 2.446(10) .
Dy4 O2 2.248(8) 10_556
Dy4 O2 2.248(8) .
Dy4 O4W 2.339(15) .
Dy4 O3W 2.36(2) .
Dy4 O1 2.401(10) .
Dy4 O1 2.401(10) 10_556
Dy4 O10W 2.41(2) .
Dy4 O6W 2.448(16) .
Dy4 Dy5 3.7431(15) .
Dy5 O2W 2.29(2) .
Dy5 O2 2.317(8) .
Dy5 O2 2.317(8) 10_556
Dy5 O3 2.468(9) 10_556
Dy5 O3 2.468(9) .
Dy5 O13W 2.473(18) .
Dy5 O1W 2.58(2) .
Dy6 O11W 2.23(2) 2_655
Dy6 O11W 2.23(2) 3_665
Dy6 O11W 2.23(2) .
Dy6 O12W 2.543(18) .
Dy6 O12W 2.543(18) 10_556
Dy6 O12W 2.543(18) 12_666
Dy6 O12W 2.543(18) 3_665
Dy6 O12W 2.543(18) 2_655
Dy6 O12W 2.543(18) 11_656
Ni1 O10 2.065(7) 2_665
Ni1 O10 2.065(7) 3_565
Ni1 O10 2.065(7) .
Ni1 O14W 2.129(7) 2_665
Ni1 O14W 2.129(7) .
Ni1 O14W 2.129(7) 3_565
Ni1 Dy1 3.4916(17) 3_565
Ni1 Dy1 3.4916(17) 2_665
Cl1 O20 1.275(17) .
Cl1 O19 1.57(2) 3_565
Cl1 O19 1.57(2) 2_665
Cl1 O19 1.57(2) .
O1 C8 1.426(15) .
O2 C7 1.303(14) .
O3 C12 1.359(14) .
O4 C11 1.361(14) .
O5 C10 1.417(16) .
O6 C9 1.389(14) .
O7 C1 1.406(15) .
O8 C6 1.444(16) .
O8 Dy2 2.548(12) 2_665
O9 C5 1.384(18) .
O9 Dy1 2.270(8) 2_665
O9 Dy2 2.323(6) 2_665
O10 C4 1.490(13) .
O10 Dy1 2.425(7) 2_665
O11 C3 1.298(14) .
O12 C2 1.51(3) .
O14 Dy1 2.393(4) 3_565
O14 Dy1 2.393(4) 2_665
O15 C14 1.247(16) .
O16 C14 1.205(15) .
O17 C16 1.259(19) .
O18 C16 1.18(2) .
C1 C2 1.45(2) .
C1 C6 1.49(2) .
C2 C3 1.63(3) .
C3 C4 1.421(19) .
C4 C5 1.472(17) .
C5 C6 1.62(2) .
C7 C8 1.462(17) .
C7 C12 1.690(18) .
C8 C9 1.52(2) .
C9 C10 1.500(16) .
C10 C11 1.515(15) .
C11 C12 1.518(19) .
C13 C14 1.59(2) .
C15 C16 1.67(3) .
Cl2 O21 1.391(13) .
Cl2 O23 1.418(11) .
Cl2 O22 1.473(11) .
Cl2 O22 1.473(11) 10_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.000 -0.001 9875 4639 ' '
2 0.333 0.667 0.250 10 5 ' '
3 0.667 0.333 0.750 10 5 ' '
