#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/31/4343127.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_4343127
loop_
_publ_author_name
'Su, Kongzhao'
'Jiang, Feilong'
'Qian, Jinjie'
'Chen, Lian'
'Pang, Jiandong'
'Bawaked, Salem M.'
'Mokhtar, Mohamed'
'Al-Thabaiti, Shaeel A'
'Hong, Maochun'
_publ_section_title
;
 Stepwise construction of extra-large heterometallic calixarene-based
 cages.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3183
_journal_page_last               3188
_journal_paper_doi               10.1021/ic502677g
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C298 H366 Cl4 Dy4 N14 Na4 Ni24 O72 S24'
_chemical_formula_weight         8358.11
_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                   23.3568(2)
_cell_length_b                   23.3568(2)
_cell_length_c                   69.7927(6)
_cell_measurement_temperature    100(2)
_cell_volume                     32973.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            114801
_diffrn_reflns_theta_full        68.47
_diffrn_reflns_theta_max         68.47
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         116578
_exptl_absorpt_coefficient_mu    4.244
_exptl_absorpt_correction_T_max  0.5154
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'hexagonal prism'
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             8240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.628
_refine_diff_density_min         -5.876
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         20175
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1323P)²+96.9681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                17014
_reflns_number_total             20175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502677g_si_002.cif
_cod_data_source_block           d:HMONC-4
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4343127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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 0.3333 0.6667 0.624712(7) 0.03113(15) Uani 1 3 d S
Ni3 Ni 0.49885(4) 0.71966(4) 0.608069(11) 0.0300(2) Uani 1 1 d .
Ni1 Ni 0.46725(4) 0.52555(4) 0.644107(11) 0.0327(2) Uani 1 1 d .
Ni2 Ni 0.36991(4) 0.54321(4) 0.607814(11) 0.0308(2) Uani 1 1 d .
Ni4 Ni 0.57532(4) 0.67368(4) 0.644529(12) 0.0340(2) Uani 1 1 d .
Dy2 Dy 0.28778(5) 0.49331(5) 0.654055(13) 0.0352(2) Uani 0.33 1 d P
S2 S 0.36722(8) 0.49042(7) 0.578670(19) 0.0423(3) Uani 1 1 d .
S3 S 0.55964(7) 0.75307(7) 0.579144(19) 0.0416(3) Uani 1 1 d .
S1 S 0.50049(8) 0.44407(7) 0.63630(2) 0.0457(3) Uani 1 1 d .
S4 S 0.68910(7) 0.70274(8) 0.63703(2) 0.0512(4) Uani 1 1 d .
Cl1 Cl 0.27544(11) 0.44115(12) 0.61820(3) 0.0342(5) Uani 0.66 1 d P
O14 O 0.41805(17) 0.72904(16) 0.60143(5) 0.0312(7) Uani 1 1 d .
O7 O 0.37402(17) 0.58745(17) 0.63400(5) 0.0331(7) Uani 1 1 d .
O3 O 0.45220(17) 0.62597(17) 0.59601(4) 0.0328(7) Uani 1 1 d .
O4 O 0.57586(17) 0.71026(18) 0.61824(5) 0.0361(8) Uani 1 1 d .
O2 O 0.42666(19) 0.50514(18) 0.61775(5) 0.0374(8) Uani 1 1 d .
O8 O 0.5045(2) 0.5363(2) 0.67104(5) 0.0482(10) Uani 1 1 d .
O5 O 0.47295(16) 0.61682(17) 0.64684(5) 0.0299(7) Uani 1 1 d .
O6 O 0.45014(17) 0.69161(17) 0.63426(5) 0.0328(7) Uani 1 1 d .
O1 O 0.55675(19) 0.58748(19) 0.63259(5) 0.0379(8) Uani 1 1 d .
O9 O 0.5829(2) 0.6441(2) 0.67115(5) 0.0453(9) Uani 1 1 d .
N1 N 0.3748(2) 0.4688(3) 0.65530(7) 0.0442(11) Uani 1 1 d .
N2 N 0.5851(3) 0.7589(3) 0.65604(7) 0.0454(12) Uani 1 1 d U
C11 C 0.4379(3) 0.4679(3) 0.60629(7) 0.0384(12) Uani 1 1 d .
C6 C 0.5861(3) 0.5041(4) 0.63560(8) 0.0498(15) Uani 1 1 d .
C32 C 0.6288(3) 0.7460(3) 0.58797(9) 0.0434(13) Uani 1 1 d .
C41 C 0.4339(2) 0.6316(2) 0.63872(6) 0.0292(10) Uani 1 1 d .
C16 C 0.4140(3) 0.4541(3) 0.58718(8) 0.0438(13) Uani 1 1 d .
C1 C 0.6024(3) 0.5711(3) 0.63474(8) 0.0454(14) Uani 1 1 d .
C12 C 0.4735(3) 0.4365(3) 0.61195(8) 0.0462(14) Uani 1 1 d .
C13 C 0.4866(4) 0.3981(4) 0.59941(9) 0.0594(18) Uani 1 1 d .
H13 H 0.5122 0.3796 0.6039 0.071 Uiso 1 1 calc R
C21 C 0.4641(3) 0.6213(3) 0.57766(7) 0.0385(12) Uani 1 1 d .
C31 C 0.6277(3) 0.7260(3) 0.60684(9) 0.0425(13) Uani 1 1 d .
C42 C 0.5451(3) 0.5889(4) 0.67890(8) 0.0485(15) Uani 1 1 d .
C15 C 0.4266(4) 0.4148(3) 0.57499(9) 0.0542(16) Uani 1 1 d .
H15 H 0.4093 0.4073 0.5623 0.065 Uiso 1 1 calc R
C2 C 0.6686(3) 0.6187(4) 0.63601(9) 0.0521(15) Uani 1 1 d .
C14 C 0.4642(5) 0.3857(4) 0.58073(9) 0.064(2) Uani 1 1 d .
C26 C 0.5120(3) 0.6755(3) 0.56719(8) 0.0452(13) Uani 1 1 d .
C22 C 0.4294(3) 0.5625(3) 0.56712(8) 0.0457(14) Uani 1 1 d .
C36 C 0.6820(3) 0.7223(3) 0.61245(9) 0.0448(13) Uani 1 1 d .
C34 C 0.7340(3) 0.7554(4) 0.58112(12) 0.069(2) Uani 1 1 d .
C25 C 0.5249(4) 0.6718(4) 0.54794(9) 0.0602(18) Uani 1 1 d .
H25 H 0.5583 0.7100 0.5416 0.072 Uiso 1 1 calc R
C43 C 0.5485(4) 0.5889(4) 0.70027(8) 0.0569(17) Uani 1 1 d .
C3 C 0.7181(3) 0.5999(4) 0.63794(11) 0.0616(18) Uani 1 1 d .
H3 H 0.7634 0.6331 0.6387 0.074 Uiso 1 1 calc R
C24 C 0.4899(5) 0.6130(4) 0.53770(10) 0.070(2) Uani 1 1 d .
C5 C 0.6343(4) 0.4862(4) 0.63798(9) 0.0548(17) Uani 1 1 d .
H5 H 0.6212 0.4407 0.6391 0.066 Uiso 1 1 calc R
C35 C 0.7352(3) 0.7364(4) 0.60014(11) 0.0631(19) Uani 1 1 d .
H35 H 0.7718 0.7331 0.6047 0.076 Uiso 1 1 calc R
C33 C 0.6802(3) 0.7604(3) 0.57544(10) 0.0565(17) Uani 1 1 d .
H33 H 0.6783 0.7738 0.5627 0.068 Uiso 1 1 calc R
C23 C 0.4422(4) 0.5591(3) 0.54780(8) 0.0579(18) Uani 1 1 d .
H23 H 0.4174 0.5181 0.5413 0.069 Uiso 1 1 calc R
C47 C 0.5506(4) 0.5873(4) 0.73952(8) 0.074(2) Uani 1 1 d .
C27 C 0.5045(7) 0.6098(5) 0.51630(11) 0.099(4) Uani 1 1 d .
C4 C 0.7004(4) 0.5328(5) 0.63880(11) 0.069(2) Uani 1 1 d .
C46 C 0.5936(5) 0.6426(4) 0.73005(10) 0.089(3) Uani 1 1 d .
H46 H 0.6248 0.6806 0.7369 0.107 Uiso 1 1 calc R
N3 N 0.5071(5) 0.5317(4) 0.73001(9) 0.099(3) Uani 1 1 d .
C45 C 0.5064(5) 0.5324(4) 0.71073(10) 0.080(3) Uani 1 1 d .
H45 H 0.4764 0.4933 0.7041 0.096 Uiso 1 1 calc R
C17 C 0.4767(6) 0.3405(5) 0.56736(11) 0.087(3) Uani 1 1 d U
C44 C 0.5920(5) 0.6435(5) 0.71053(10) 0.086(3) Uani 1 1 d .
H44 H 0.6217 0.6828 0.7039 0.103 Uiso 1 1 calc R
C7 C 0.7566(6) 0.5152(6) 0.64083(17) 0.106(4) Uani 1 1 d DU
C37 C 0.7899(5) 0.7672(6) 0.56750(17) 0.111(3) Uani 1 1 d DU
C18 C 0.5362(7) 0.3352(6) 0.57370(15) 0.113(4) Uani 1 1 d .
H18A H 0.5764 0.3783 0.5723 0.169 Uiso 1 1 calc R
H18B H 0.5396 0.3025 0.5657 0.169 Uiso 1 1 calc R
H18C H 0.5308 0.3214 0.5871 0.169 Uiso 1 1 calc R
C38 C 0.7677(9) 0.7588(9) 0.5467(2) 0.195(7) Uani 1 1 d DU
H38A H 0.8032 0.7625 0.5384 0.292 Uiso 1 1 calc R
H38B H 0.7573 0.7934 0.5433 0.292 Uiso 1 1 calc R
H38C H 0.7283 0.7153 0.5450 0.292 Uiso 1 1 calc R
C19 C 0.4109(9) 0.2691(7) 0.5697(3) 0.181(8) Uani 1 1 d U
H19A H 0.4233 0.2348 0.5705 0.272 Uiso 1 1 calc R
H19B H 0.3822 0.2605 0.5586 0.272 Uiso 1 1 calc R
H19C H 0.3874 0.2686 0.5814 0.272 Uiso 1 1 calc R
C28 C 0.4484(7) 0.5564(7) 0.50631(13) 0.140(5) Uani 1 1 d .
H28A H 0.4591 0.5577 0.4927 0.209 Uiso 1 1 calc R
H28B H 0.4096 0.5618 0.5078 0.209 Uiso 1 1 calc R
H28C H 0.4388 0.5139 0.5118 0.209 Uiso 1 1 calc R
C10 C 0.7380(8) 0.4567(8) 0.6275(2) 0.142(5) Uani 1 1 d U
H10A H 0.7677 0.4391 0.6297 0.213 Uiso 1 1 calc R
H10B H 0.7420 0.4713 0.6141 0.213 Uiso 1 1 calc R
H10C H 0.6923 0.4221 0.6300 0.213 Uiso 1 1 calc R
C20 C 0.4916(7) 0.3704(6) 0.54695(17) 0.114(4) Uani 1 1 d U
H20A H 0.5218 0.4182 0.5477 0.171 Uiso 1 1 calc R
H20B H 0.4503 0.3617 0.5408 0.171 Uiso 1 1 calc R
H20C H 0.5121 0.3502 0.5394 0.171 Uiso 1 1 calc R
C9 C 0.8192(7) 0.5661(7) 0.6322(2) 0.139(5) Uani 1 1 d U
H9A H 0.8294 0.6099 0.6367 0.208 Uiso 1 1 calc R
H9B H 0.8149 0.5643 0.6182 0.208 Uiso 1 1 calc R
H9C H 0.8550 0.5579 0.6359 0.208 Uiso 1 1 calc R
O11 O 0.2815(11) 0.4629(9) 0.6875(2) 0.087(6) Uani 0.33 1 d P
C8 C 0.7402(10) 0.4693(9) 0.6577(2) 0.196(7) Uani 1 1 d DU
H8A H 0.7576 0.4954 0.6695 0.294 Uiso 1 1 calc R
H8B H 0.7601 0.4414 0.6559 0.294 Uiso 1 1 calc R
H8C H 0.6921 0.4413 0.6588 0.294 Uiso 1 1 calc R
O12 O 0.2811(6) 0.4716(7) 0.62113(19) 0.034(3) Uani 0.33 1 d P
O13 O 0.3333 0.6667 0.65835(9) 0.0502(18) Uani 1 3 d S
C50 C 0.6501(9) 0.8160(7) 0.6566(3) 0.114(6) Uani 0.66 1 d PU
C51 C 0.5488(17) 0.7476(15) 0.6743(7) 0.25(2) Uani 0.66 1 d P
C40 C 0.8189(7) 0.7283(8) 0.5710(2) 0.136(4) Uani 1 1 d U
H40A H 0.8513 0.7362 0.5609 0.203 Uiso 1 1 calc R
H40B H 0.7846 0.6815 0.5710 0.203 Uiso 1 1 calc R
H40C H 0.8411 0.7399 0.5834 0.203 Uiso 1 1 calc R
C29 C 0.5660(10) 0.6086(11) 0.5147(3) 0.192(8) Uani 1 1 d U
H29A H 0.5574 0.5635 0.5169 0.287 Uiso 1 1 calc R
H29B H 0.5977 0.6385 0.5242 0.287 Uiso 1 1 calc R
H29C H 0.5843 0.6228 0.5018 0.287 Uiso 1 1 calc R
C30A C 0.5427(11) 0.6773(10) 0.50727(17) 0.117(7) Uani 0.60 1 d P
C39 C 0.8427(10) 0.8391(8) 0.5700(3) 0.221(8) Uani 1 1 d DU
H39A H 0.8388 0.8542 0.5828 0.331 Uiso 1 1 calc R
H39B H 0.8370 0.8659 0.5602 0.331 Uiso 1 1 calc R
H39C H 0.8865 0.8435 0.5686 0.331 Uiso 1 1 calc R
O10 O 0.2460(17) 0.3756(8) 0.6546(3) 0.135(11) Uani 0.33 1 d P
C30B C 0.4815(14) 0.6593(13) 0.5055(3) 0.087(6) Uani 0.40 1 d PU
C48 C 0.3522(15) 0.399(2) 0.6572(4) 0.221(18) Uani 0.66 1 d P
H48A H 0.3841 0.3933 0.6648 0.331 Uiso 0.66 1 calc PR
H48B H 0.3479 0.3800 0.6444 0.331 Uiso 0.66 1 calc PR
H48C H 0.3091 0.3774 0.6636 0.331 Uiso 0.66 1 calc PR
C49 C 0.3735(19) 0.511(3) 0.6740(7) 0.30(3) Uani 0.66 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O13 Dy1 O14 132.46(8) . 3_665
O13 Dy1 O14 132.46(8) . .
O14 Dy1 O14 79.43(12) 3_665 .
O13 Dy1 O14 132.46(8) . 5_565
O14 Dy1 O14 79.43(12) 3_665 5_565
O14 Dy1 O14 79.43(12) . 5_565
O13 Dy1 O7 75.27(8) . 5_565
O14 Dy1 O7 65.27(11) 3_665 5_565
O14 Dy1 O7 144.51(11) . 5_565
O14 Dy1 O7 96.84(11) 5_565 5_565
O13 Dy1 O7 75.27(8) . 3_665
O14 Dy1 O7 96.84(11) 3_665 3_665
O14 Dy1 O7 65.27(11) . 3_665
O14 Dy1 O7 144.51(11) 5_565 3_665
O7 Dy1 O7 113.77(6) 5_565 3_665
O13 Dy1 O7 75.27(8) . .
O14 Dy1 O7 144.51(11) 3_665 .
O14 Dy1 O7 96.84(11) . .
O14 Dy1 O7 65.27(11) 5_565 .
O7 Dy1 O7 113.77(6) 5_565 .
O7 Dy1 O7 113.77(6) 3_665 .
O13 Dy1 O6 75.01(8) . 3_665
O14 Dy1 O6 65.21(11) 3_665 3_665
O14 Dy1 O6 97.49(11) . 3_665
O14 Dy1 O6 144.37(11) 5_565 3_665
O7 Dy1 O6 65.24(11) 5_565 3_665
O7 Dy1 O6 50.34(11) 3_665 3_665
O7 Dy1 O6 149.30(11) . 3_665
O13 Dy1 O6 75.01(8) . 5_565
O14 Dy1 O6 97.49(11) 3_665 5_565
O14 Dy1 O6 144.37(11) . 5_565
O14 Dy1 O6 65.21(11) 5_565 5_565
O7 Dy1 O6 50.34(11) 5_565 5_565
O7 Dy1 O6 149.30(11) 3_665 5_565
O7 Dy1 O6 65.24(11) . 5_565
O6 Dy1 O6 113.56(6) 3_665 5_565
O13 Dy1 O6 75.01(8) . .
O14 Dy1 O6 144.37(11) 3_665 .
O14 Dy1 O6 65.21(11) . .
O14 Dy1 O6 97.49(11) 5_565 .
O7 Dy1 O6 149.30(11) 5_565 .
O7 Dy1 O6 65.24(11) 3_665 .
O7 Dy1 O6 50.34(11) . .
O6 Dy1 O6 113.56(6) 3_665 .
O6 Dy1 O6 113.56(6) 5_565 .
O13 Dy1 C41 71.06(8) . 3_665
O14 Dy1 C41 82.35(12) 3_665 3_665
O14 Dy1 C41 82.74(12) . 3_665
O14 Dy1 C41 156.49(12) 5_565 3_665
O7 Dy1 C41 88.84(12) 5_565 3_665
O7 Dy1 C41 25.31(12) 3_665 3_665
O7 Dy1 C41 132.59(12) . 3_665
O6 Dy1 C41 25.26(12) 3_665 3_665
O6 Dy1 C41 132.41(12) 5_565 3_665
O6 Dy1 C41 88.74(12) . 3_665
O13 Dy1 C41 71.06(9) . 5_565
O14 Dy1 C41 82.74(12) 3_665 5_565
O14 Dy1 C41 156.49(12) . 5_565
O14 Dy1 C41 82.35(12) 5_565 5_565
O7 Dy1 C41 25.31(12) 5_565 5_565
O7 Dy1 C41 132.59(12) 3_665 5_565
O7 Dy1 C41 88.84(13) . 5_565
O6 Dy1 C41 88.74(12) 3_665 5_565
O6 Dy1 C41 25.26(12) 5_565 5_565
O6 Dy1 C41 132.41(12) . 5_565
C41 Dy1 C41 109.99(8) 3_665 5_565
O4 Ni3 O14 172.70(14) . .
O4 Ni3 O12 95.2(4) . 3_665
O14 Ni3 O12 81.3(4) . 3_665
O4 Ni3 O3 93.09(15) . .
O14 Ni3 O3 89.71(14) . .
O12 Ni3 O3 169.8(4) 3_665 .
O4 Ni3 O6 91.90(14) . .
O14 Ni3 O6 81.09(13) . .
O12 Ni3 O6 77.5(4) 3_665 .
O3 Ni3 O6 96.22(14) . .
O4 Ni3 S3 85.22(11) . .
O14 Ni3 S3 101.76(10) . .
O12 Ni3 S3 101.6(4) 3_665 .
O3 Ni3 S3 85.05(10) . .
O6 Ni3 S3 176.91(11) . .
O4 Ni3 Cl1 87.91(12) . 3_665
O14 Ni3 Cl1 90.15(11) . 3_665
O12 Ni3 Cl1 15.0(4) 3_665 3_665
O3 Ni3 Cl1 172.83(11) . 3_665
O6 Ni3 Cl1 90.84(11) . 3_665
S3 Ni3 Cl1 87.96(7) . 3_665
O2 Ni1 O1 90.13(16) . .
O2 Ni1 O8 174.31(17) . .
O1 Ni1 O8 93.09(17) . .
O2 Ni1 N1 88.62(19) . .
O1 Ni1 N1 175.28(18) . .
O8 Ni1 N1 88.5(2) . .
O2 Ni1 O5 96.20(14) . .
O1 Ni1 O5 77.85(14) . .
O8 Ni1 O5 89.07(15) . .
N1 Ni1 O5 97.77(19) . .
O2 Ni1 S1 84.68(11) . .
O1 Ni1 S1 81.46(11) . .
O8 Ni1 S1 91.15(13) . .
N1 Ni1 S1 102.95(17) . .
O5 Ni1 S1 159.28(11) . .
O14 Ni2 O2 172.87(14) 5_565 .
O14 Ni2 O7 81.10(13) 5_565 .
O2 Ni2 O7 92.24(14) . .
O14 Ni2 O3 90.91(14) 5_565 .
O2 Ni2 O3 92.25(15) . .
O7 Ni2 O3 95.40(14) . .
O14 Ni2 O12 80.5(3) 5_565 .
O2 Ni2 O12 95.7(3) . .
O7 Ni2 O12 77.9(4) . .
O3 Ni2 O12 169.8(4) . .
O14 Ni2 S2 101.28(10) 5_565 .
O2 Ni2 S2 85.36(10) . .
O7 Ni2 S2 177.55(11) . .
O3 Ni2 S2 85.17(10) . .
O12 Ni2 S2 101.9(4) . .
O14 Ni2 Cl1 91.00(12) 5_565 .
O2 Ni2 Cl1 86.56(13) . .
O7 Ni2 Cl1 91.09(12) . .
O3 Ni2 Cl1 173.44(11) . .
O12 Ni2 Cl1 15.8(4) . .
S2 Ni2 Cl1 88.30(7) . .
O1 Ni4 O9 92.91(16) . .
O1 Ni4 O4 89.99(15) . .
O9 Ni4 O4 174.89(18) . .
O1 Ni4 N2 174.51(19) . .
O9 Ni4 N2 89.14(19) . .
O4 Ni4 N2 88.35(19) . .
O1 Ni4 O5 77.87(14) . .
O9 Ni4 O5 88.84(15) . .
O4 Ni4 O5 95.89(14) . .
N2 Ni4 O5 97.09(18) . .
O1 Ni4 S4 81.39(12) . .
O9 Ni4 S4 91.30(12) . .
O4 Ni4 S4 84.97(11) . .
N2 Ni4 S4 103.67(16) . .
O5 Ni4 S4 159.24(11) . .
C51 Dy2 C49 103.1(14) 5_565 .
C51 Dy2 O12 124.4(12) 5_565 .
C49 Dy2 O12 126.2(14) . .
C51 Dy2 N2 37.0(12) 5_565 5_565
C49 Dy2 N2 130.4(9) . 5_565
O12 Dy2 N2 87.9(4) . 5_565
C51 Dy2 N1 125.2(7) 5_565 .
C49 Dy2 N1 41.3(16) . .
O12 Dy2 N1 87.5(3) . .
N2 Dy2 N1 125.5(2) 5_565 .
C51 Dy2 O10 74.8(13) 5_565 .
C49 Dy2 O10 91.0(16) . .
O12 Dy2 O10 79.9(7) . .
N2 Dy2 O10 57.3(9) 5_565 .
N1 Dy2 O10 68.4(8) . .
C51 Dy2 O11 51.0(11) 5_565 .
C49 Dy2 O11 52.4(11) . .
O12 Dy2 O11 153.4(5) . .
N2 Dy2 O11 80.6(5) 5_565 .
N1 Dy2 O11 80.0(5) . .
O10 Dy2 O11 73.7(7) . .
C51 Dy2 O6 91.6(7) 5_565 5_565
C49 Dy2 O6 143.6(14) . 5_565
O12 Dy2 O6 64.7(3) . 5_565
N2 Dy2 O6 79.88(14) 5_565 5_565
N1 Dy2 O6 142.82(14) . 5_565
O10 Dy2 O6 125.1(7) . 5_565
O11 Dy2 O6 135.1(5) . 5_565
C51 Dy2 O7 150.6(8) 5_565 .
C49 Dy2 O7 86.2(9) . .
O12 Dy2 O7 65.4(4) . .
N2 Dy2 O7 143.45(14) 5_565 .
N1 Dy2 O7 79.90(14) . .
O10 Dy2 O7 133.7(8) . .
O11 Dy2 O7 133.8(5) . .
O6 Dy2 O7 66.59(11) 5_565 .
C51 Dy2 Cl1 120.2(12) 5_565 .
C49 Dy2 Cl1 121.6(15) . .
O12 Dy2 Cl1 12.8(3) . .
N2 Dy2 Cl1 83.20(14) 5_565 .
N1 Dy2 Cl1 80.69(15) . .
O10 Dy2 Cl1 67.4(6) . .
O11 Dy2 Cl1 140.7(4) . .
O6 Dy2 Cl1 75.68(10) 5_565 .
O7 Dy2 Cl1 75.06(9) . .
C22 S2 C16 101.3(3) . .
C22 S2 Ni2 95.77(18) . .
C16 S2 Ni2 95.65(18) . .
C26 S3 C32 101.4(3) . .
C26 S3 Ni3 95.58(19) . .
C32 S3 Ni3 95.46(18) . .
C6 S1 C12 104.7(3) . .
C6 S1 Ni1 93.5(2) . .
C12 S1 Ni1 93.22(19) . .
C2 S4 C36 103.5(3) . .
C2 S4 Ni4 92.7(2) . .
C36 S4 Ni4 92.82(17) . .
O12 Cl1 Ni2 57.2(11) . .
O12 Cl1 Ni3 51.1(11) . 5_565
Ni2 Cl1 Ni3 80.03(8) . 5_565
O12 Cl1 Dy2 48.9(11) . .
Ni2 Cl1 Dy2 89.66(8) . .
Ni3 Cl1 Dy2 88.74(8) 5_565 .
Ni2 O14 Ni3 98.75(15) 3_665 .
Ni2 O14 Dy1 107.47(14) 3_665 .
Ni3 O14 Dy1 107.66(14) . .
C41 O7 Ni2 112.4(3) . .
C41 O7 Dy2 128.5(3) . .
Ni2 O7 Dy2 103.61(14) . .
C41 O7 Dy1 97.6(3) . .
Ni2 O7 Dy1 101.29(13) . .
Dy2 O7 Dy1 110.31(13) . .
C21 O3 Ni3 117.3(3) . .
C21 O3 Ni2 115.9(3) . .
Ni3 O3 Ni2 124.71(16) . .
C31 O4 Ni4 117.9(3) . .
C31 O4 Ni3 119.3(3) . .
Ni4 O4 Ni3 122.72(17) . .
C11 O2 Ni1 119.4(3) . .
C11 O2 Ni2 118.2(3) . .
Ni1 O2 Ni2 122.39(17) . .
C42 O8 Ni1 126.8(4) . .
C41 O5 Ni1 123.8(3) . .
C41 O5 Ni4 123.2(3) . .
Ni1 O5 Ni4 96.39(13) . .
C41 O6 Ni3 111.8(3) . .
C41 O6 Dy2 129.5(3) . 3_665
Ni3 O6 Dy2 103.90(14) . 3_665
C41 O6 Dy1 96.6(3) . .
Ni3 O6 Dy1 101.23(13) . .
Dy2 O6 Dy1 110.55(12) 3_665 .
C1 O1 Ni4 116.4(4) . .
C1 O1 Ni1 116.6(4) . .
Ni4 O1 Ni1 100.35(15) . .
C42 O9 Ni4 127.3(4) . .
C48 N1 C49 120.1(17) . .
C48 N1 Ni1 116.0(13) . .
C49 N1 Ni1 104.1(15) . .
C48 N1 Dy2 113.6(13) . .
C49 N1 Dy2 66.9(12) . .
Ni1 N1 Dy2 125.8(2) . .
C50 N2 C51 112.7(15) . .
C50 N2 Ni4 117.7(8) . .
C51 N2 Ni4 112.9(11) . .
C50 N2 Dy2 108.7(8) . 3_665
C51 N2 Dy2 68.8(11) . 3_665
Ni4 N2 Dy2 126.1(2) . 3_665
O2 C11 C12 122.9(5) . .
O2 C11 C16 122.7(5) . .
C12 C11 C16 114.3(5) . .
C5 C6 C1 121.8(7) . .
C5 C6 S1 121.2(6) . .
C1 C6 S1 116.6(4) . .
C33 C32 C31 123.1(6) . .
C33 C32 S3 117.9(5) . .
C31 C32 S3 119.0(4) . .
O5 C41 O6 123.1(4) . .
O5 C41 O7 122.4(5) . .
O6 C41 O7 114.5(4) . .
O5 C41 Dy1 172.1(3) . .
O6 C41 Dy1 58.2(2) . .
O7 C41 Dy1 57.1(2) . .
C15 C16 C11 122.5(6) . .
C15 C16 S2 119.5(5) . .
C11 C16 S2 118.0(4) . .
O1 C1 C2 121.3(6) . .
O1 C1 C6 121.3(6) . .
C2 C1 C6 117.4(6) . .
C13 C12 C11 122.3(5) . .
C13 C12 S1 118.8(5) . .
C11 C12 S1 118.8(4) . .
C14 C13 C12 123.2(6) . .
C14 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
O3 C21 C22 123.0(5) . .
O3 C21 C26 122.2(5) . .
C22 C21 C26 114.8(5) . .
O4 C31 C36 123.6(5) . .
O4 C31 C32 121.0(5) . .
C36 C31 C32 115.5(5) . .
O8 C42 O9 128.2(5) . .
O8 C42 C43 117.1(6) . .
O9 C42 C43 114.6(6) . .
C16 C15 C14 122.2(6) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C1 C2 C3 120.5(7) . .
C1 C2 S4 117.8(4) . .
C3 C2 S4 121.5(6) . .
C13 C14 C15 115.4(6) . .
C13 C14 C17 122.2(6) . .
C15 C14 C17 122.3(6) . .
C25 C26 C21 123.1(6) . .
C25 C26 S3 118.0(5) . .
C21 C26 S3 118.8(4) . .
C23 C22 C21 121.9(6) . .
C23 C22 S2 118.9(5) . .
C21 C22 S2 119.2(4) . .
C31 C36 C35 123.2(6) . .
C31 C36 S4 119.5(4) . .
C35 C36 S4 117.2(5) . .
C33 C34 C35 117.5(6) . .
C33 C34 C37 122.7(8) . .
C35 C34 C37 119.8(7) . .
C26 C25 C24 121.3(7) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C44 C43 C45 116.8(6) . .
C44 C43 C42 122.5(7) . .
C45 C43 C42 120.7(6) . .
C4 C3 C2 120.8(7) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C23 C24 C25 116.4(6) . .
C23 C24 C27 123.0(7) . .
C25 C24 C27 120.6(7) . .
C4 C5 C6 121.5(7) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C34 C35 C36 119.8(6) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C34 C33 C32 121.0(6) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C24 C23 C22 122.6(6) . .
C24 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C46 C47 N3 121.3(6) . .
C46 C47 C47 119.4(4) . 10_557
N3 C47 C47 119.3(4) . 10_557
C28 C27 C29 114.8(12) . .
C28 C27 C30A 120.2(11) . .
C29 C27 C30A 85.1(14) . .
C28 C27 C24 112.3(9) . .
C29 C27 C24 108.8(12) . .
C30A C27 C24 112.6(8) . .
C28 C27 C30B 85.1(13) . .
C29 C27 C30B 129.6(14) . .
C30A C27 C30B 47.0(12) . .
C24 C27 C30B 104.2(11) . .
C5 C4 C3 117.9(6) . .
C5 C4 C7 123.6(8) . .
C3 C4 C7 118.5(9) . .
C47 C46 C44 119.5(7) . .
C47 C46 H46 120.3 . .
C44 C46 H46 120.3 . .
C45 N3 C47 119.1(7) . .
N3 C45 C43 121.8(8) . .
N3 C45 H45 119.1 . .
C43 C45 H45 119.1 . .
C18 C17 C20 107.3(9) . .
C18 C17 C14 111.9(7) . .
C20 C17 C14 108.9(7) . .
C18 C17 C19 108.8(10) . .
C20 C17 C19 116.2(10) . .
C14 C17 C19 103.8(8) . .
C46 C44 C43 121.5(8) . .
C46 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
C9 C7 C10 101.3(10) . .
C9 C7 C8 133.6(13) . .
C10 C7 C8 89.1(12) . .
C9 C7 C4 112.0(10) . .
C10 C7 C4 106.2(11) . .
C8 C7 C4 107.9(11) . .
C40 C37 C39 108.0(13) . .
C40 C37 C38 109.0(13) . .
C39 C37 C38 106.8(8) . .
C40 C37 C34 115.0(9) . .
C39 C37 C34 106.1(12) . .
C38 C37 C34 111.4(11) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Cl1 O12 Ni3 113.9(14) . 5_565
Cl1 O12 Ni2 107.0(13) . .
Ni3 O12 Ni2 96.0(5) 5_565 .
Cl1 O12 Dy2 118.3(13) . .
Ni3 O12 Dy2 110.1(6) 5_565 .
Ni2 O12 Dy2 109.0(6) . .
N2 C50 O10 95.2(13) . 3_665
N2 C51 Dy2 74.2(18) . 3_665
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C50 O10 Dy2 98.8(14) 5_565 .
N1 C48 H48A 109.5 . .
N1 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N1 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N1 C49 Dy2 71.8(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O13 2.347(6) .
Dy1 O14 2.408(3) 3_665
Dy1 O14 2.408(3) .
Dy1 O14 2.408(3) 5_565
Dy1 O7 2.551(3) 5_565
Dy1 O7 2.551(3) 3_665
Dy1 O7 2.551(3) .
Dy1 O6 2.576(3) 3_665
Dy1 O6 2.576(3) 5_565
Dy1 O6 2.576(3) .
Dy1 C41 3.012(5) 3_665
Dy1 C41 3.012(5) 5_565
Ni3 O4 2.045(4) .
Ni3 O14 2.059(3) .
Ni3 O12 2.064(12) 3_665
Ni3 O3 2.074(4) .
Ni3 O6 2.078(4) .
Ni3 S3 2.3648(15) .
Ni3 Cl1 2.425(3) 3_665
Ni1 O2 2.015(4) .
Ni1 O1 2.021(4) .
Ni1 O8 2.033(4) .
Ni1 N1 2.042(5) .
Ni1 O5 2.077(3) .
Ni1 S1 2.4493(15) .
Ni2 O14 2.039(3) 5_565
Ni2 O2 2.051(4) .
Ni2 O7 2.078(4) .
Ni2 O3 2.096(4) .
Ni2 O12 2.120(13) .
Ni2 S2 2.3631(15) .
Ni2 Cl1 2.412(2) .
Ni4 O1 2.015(4) .
Ni4 O9 2.020(4) .
Ni4 O4 2.021(4) .
Ni4 N2 2.050(5) .
Ni4 O5 2.081(3) .
Ni4 S4 2.4481(16) .
Dy2 C51 2.29(3) 5_565
Dy2 C49 2.30(4) .
Dy2 O12 2.342(14) .
Dy2 N2 2.363(5) 5_565
Dy2 N1 2.372(5) .
Dy2 O10 2.415(16) .
Dy2 O11 2.424(16) .
Dy2 O6 2.500(4) 5_565
Dy2 O7 2.534(4) .
Dy2 Cl1 2.735(2) .
S2 C22 1.774(7) .
S2 C16 1.787(6) .
S3 C26 1.789(6) .
S3 C32 1.811(6) .
S1 C6 1.779(8) .
S1 C12 1.790(6) .
S4 C2 1.774(7) .
S4 C36 1.804(7) .
Cl1 O12 0.686(13) .
Cl1 Ni3 2.425(3) 5_565
O14 Ni2 2.039(3) 3_665
O7 C41 1.299(6) .
O3 C21 1.327(6) .
O4 C31 1.338(7) .
O2 C11 1.301(6) .
O8 C42 1.242(8) .
O5 C41 1.259(6) .
O6 C41 1.294(6) .
O6 Dy2 2.500(4) 3_665
O1 C1 1.309(7) .
O9 C42 1.265(8) .
N1 C48 1.44(4) .
N1 C49 1.65(6) .
N2 C50 1.436(18) .
N2 C51 1.48(5) .
N2 Dy2 2.363(5) 3_665
C11 C12 1.413(8) .
C11 C16 1.419(8) .
C6 C5 1.393(8) .
C6 C1 1.415(9) .
C32 C33 1.384(8) .
C32 C31 1.394(8) .
C16 C15 1.386(8) .
C1 C2 1.384(10) .
C12 C13 1.390(8) .
C13 C14 1.381(10) .
C13 H13 0.9500 .
C21 C22 1.404(8) .
C21 C26 1.405(8) .
C31 C36 1.369(8) .
C42 C43 1.493(8) .
C15 C14 1.412(10) .
C15 H15 0.9500 .
C2 C3 1.433(8) .
C14 C17 1.543(9) .
C26 C25 1.389(8) .
C22 C23 1.392(8) .
C36 C35 1.408(8) .
C34 C33 1.379(10) .
C34 C35 1.404(11) .
C34 C37 1.524(10) .
C25 C24 1.393(10) .
C25 H25 0.9500 .
C43 C44 1.369(11) .
C43 C45 1.394(11) .
C3 C4 1.409(12) .
C3 H3 0.9500 .
C24 C23 1.386(11) .
C24 C27 1.542(10) .
C5 C4 1.375(12) .
C5 H5 0.9500 .
C35 H35 0.9500 .
C33 H33 0.9500 .
C23 H23 0.9500 .
C47 C46 1.347(10) .
C47 N3 1.356(10) .
C47 C47 1.463(12) 10_557
C27 C28 1.457(16) .
C27 C29 1.46(2) .
C27 C30A 1.51(2) .
C27 C30B 1.68(3) .
C4 C7 1.566(11) .
C46 C44 1.363(10) .
C46 H46 0.9500 .
N3 C45 1.346(9) .
C45 H45 0.9500 .
C17 C18 1.521(15) .
C17 C20 1.547(14) .
C17 C19 1.615(19) .
C44 H44 0.9500 .
C7 C9 1.477(18) .
C7 C10 1.526(18) .
C7 C8 1.509(9) .
C37 C40 1.399(16) .
C37 C39 1.516(9) .
C37 C38 1.519(9) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O12 Ni3 2.064(12) 5_565
C50 O10 1.66(4) 3_665
C51 Dy2 2.29(3) 3_665
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
O10 C50 1.66(4) 5_565
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
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
1 -0.012 -0.006 -0.004 19698.7 3390.8
