#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/31/4343124.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_4343124
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            'C286 H360 Cl4 Dy4 N8 Na4 Ni24 O72 S24'
_chemical_formula_weight         8123.89
_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                   23.3919(6)
_cell_length_b                   23.3919(6)
_cell_length_c                   61.3970(19)
_cell_measurement_temperature    100(2)
_cell_volume                     29094.4(14)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1257
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            100028
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         3.61
_diffrn_standards_number         102159
_exptl_absorpt_coefficient_mu    4.798
_exptl_absorpt_correction_T_max  0.4471
_exptl_absorpt_correction_T_min  0.3271
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'hexagonal prism'
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             8062
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.451
_refine_diff_density_min         -2.915
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         18407
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                9958
_reflns_number_total             18407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502677g_si_002.cif
_cod_data_source_block           d:HMONC-1
_cod_original_cell_volume        29094.3(14)
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4343124
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 0.6667 0.3333 0.642730(12) 0.04379(19) Uani 1 3 d S
Ni1 Ni 0.67399(5) 0.57686(5) 0.663813(19) 0.0448(3) Uani 1 1 d .
Cl1 Cl 0.44216(15) 0.27582(13) 0.63505(5) 0.0463(6) Uani 0.67 1 d P
S1 S 0.70365(11) 0.69000(9) 0.65479(4) 0.0668(6) Uani 1 1 d .
O1 O 0.5883(2) 0.5576(2) 0.65015(9) 0.0578(13) Uani 1 1 d .
N1 N 0.4160(3) 0.1740(3) 0.67764(10) 0.0478(14) Uani 1 1 d U
C1 C 0.5714(4) 0.6029(4) 0.65207(13) 0.0569(19) Uani 1 1 d .
Dy2 Dy 0.49172(6) 0.28850(6) 0.67431(2) 0.0476(3) Uani 0.33 1 d P
Ni2 Ni 0.71981(5) 0.49847(5) 0.623015(17) 0.0398(3) Uani 1 1 d .
S2 S 0.75375(9) 0.55786(9) 0.58994(3) 0.0515(4) Uani 1 1 d .
O2 O 0.7120(2) 0.5757(2) 0.63393(8) 0.0499(12) Uani 1 1 d .
N2 N 0.4687(3) 0.3766(3) 0.67610(11) 0.0544(17) Uani 1 1 d .
C2 C 0.5051(4) 0.5877(5) 0.65228(14) 0.070(2) Uani 1 1 d .
Ni3 Ni 0.54405(5) 0.37063(5) 0.622812(17) 0.0404(3) Uani 1 1 d .
S3 S 0.49135(9) 0.36598(10) 0.58942(3) 0.0532(4) Uani 1 1 d .
O3 O 0.6263(2) 0.4511(2) 0.60954(7) 0.0447(11) Uani 1 1 d .
C3 C 0.4864(5) 0.6368(5) 0.65416(16) 0.080(3) Uani 1 1 d .
H3 H 0.4412 0.6246 0.6554 0.095 Uiso 1 1 calc R
Ni4 Ni 0.52627(5) 0.46988(5) 0.663391(18) 0.0441(3) Uani 1 1 d .
S4 S 0.44486(10) 0.50257(11) 0.65380(3) 0.0622(5) Uani 1 1 d .
O4 O 0.5067(2) 0.4273(2) 0.63337(8) 0.0500(12) Uani 1 1 d .
C4 C 0.5344(6) 0.7017(6) 0.65407(19) 0.098(4) Uani 1 1 d U
O5 O 0.6435(2) 0.5869(2) 0.69362(8) 0.0549(12) Uani 1 1 d .
C5 C 0.6032(5) 0.7205(4) 0.65449(18) 0.086(3) Uani 1 1 d .
H5 H 0.6367 0.7654 0.6559 0.104 Uiso 1 1 calc R
O6 O 0.5370(3) 0.5089(2) 0.69365(8) 0.0552(12) Uani 1 1 d .
C6 C 0.6191(5) 0.6698(5) 0.65277(16) 0.079(3) Uani 1 1 d .
O7 O 0.61667(19) 0.47470(19) 0.66695(7) 0.0381(10) Uani 1 1 d .
C7 C 0.5249(8) 0.7649(7) 0.6578(3) 0.195(6) Uani 1 1 d DU
O8 O 0.69205(19) 0.4508(2) 0.65313(7) 0.0398(10) Uani 1 1 d .
C8 C 0.5759(7) 0.8255(6) 0.6451(3) 0.211(10) Uani 1 1 d D
H8A H 0.5604 0.8232 0.6301 0.317 Uiso 1 1 calc R
H8B H 0.6182 0.8262 0.6449 0.317 Uiso 1 1 calc R
H8C H 0.5817 0.8657 0.6521 0.317 Uiso 1 1 calc R
O9 O 0.5872(2) 0.37469(19) 0.65287(8) 0.0424(10) Uani 1 1 d .
C9 C 0.4581(8) 0.7415(10) 0.6487(3) 0.244(10) Uani 1 1 d DU
H9A H 0.4451 0.7748 0.6513 0.366 Uiso 1 1 calc R
H9B H 0.4264 0.7000 0.6558 0.366 Uiso 1 1 calc R
H9C H 0.4586 0.7341 0.6330 0.366 Uiso 1 1 calc R
O10 O 0.6667 0.3333 0.68149(13) 0.052(2) Uani 1 3 d S
C10 C 0.5308(11) 0.7851(13) 0.6819(2) 0.340(16) Uani 1 1 d DU
H10A H 0.5437 0.8318 0.6830 0.510 Uiso 1 1 calc R
H10B H 0.5643 0.7780 0.6891 0.510 Uiso 1 1 calc R
H10C H 0.4882 0.7582 0.6892 0.510 Uiso 1 1 calc R
O11 O 0.3761(13) 0.2508(11) 0.6699(5) 0.128(9) Uani 0.33 1 d P
C11 C 0.7259(4) 0.6266(3) 0.62086(14) 0.059(2) Uani 1 1 d .
O12 O 0.5615(16) 0.303(2) 0.7032(6) 0.26(3) Uani 0.33 1 d P
C12 C 0.7251(4) 0.6824(4) 0.62721(14) 0.064(2) Uani 1 1 d .
O13 O 0.4766(7) 0.2858(8) 0.6372(3) 0.050(4) Uani 0.33 1 d P
C13 C 0.7408(5) 0.7358(4) 0.61307(17) 0.093(3) Uani 1 1 d .
H13 H 0.7391 0.7733 0.6182 0.111 Uiso 1 1 calc R
C14 C 0.7591(5) 0.7334(4) 0.59122(17) 0.078(3) Uani 1 1 d U
C15 C 0.7631(4) 0.6782(4) 0.58493(16) 0.080(3) Uani 1 1 d .
H15 H 0.7763 0.6752 0.5705 0.096 Uiso 1 1 calc R
C16 C 0.7481(4) 0.6285(4) 0.59941(13) 0.058(2) Uani 1 1 d .
C17 C 0.7691(7) 0.7842(6) 0.5721(2) 0.176(6) Uani 1 1 d DU
C18 C 0.7504(9) 0.8320(7) 0.5814(2) 0.222(11) Uani 1 1 d DU
H18A H 0.7651 0.8417 0.5966 0.333 Uiso 1 1 calc R
H18B H 0.7023 0.8126 0.5808 0.333 Uiso 1 1 calc R
H18C H 0.7715 0.8730 0.5730 0.333 Uiso 1 1 calc R
C19 C 0.8395(7) 0.8153(8) 0.5642(3) 0.282(15) Uani 1 1 d DU
H19A H 0.8412 0.8251 0.5487 0.423 Uiso 1 1 calc R
H19B H 0.8560 0.7848 0.5667 0.423 Uiso 1 1 calc R
H19C H 0.8669 0.8563 0.5723 0.423 Uiso 1 1 calc R
C20 C 0.7240(9) 0.7490(9) 0.5521(3) 0.279(10) Uani 1 1 d DU
H20A H 0.6822 0.7488 0.5537 0.419 Uiso 1 1 calc R
H20B H 0.7152 0.7035 0.5513 0.419 Uiso 1 1 calc R
H20C H 0.7462 0.7727 0.5387 0.419 Uiso 1 1 calc R
C21 C 0.6220(3) 0.4622(3) 0.58879(12) 0.0464(16) Uani 1 1 d .
C22 C 0.6773(4) 0.5100(4) 0.57692(12) 0.062(2) Uani 1 1 d .
C23 C 0.6722(5) 0.5218(5) 0.55387(13) 0.072(2) Uani 1 1 d .
H23 H 0.7105 0.5537 0.5464 0.087 Uiso 1 1 calc R
C24 C 0.6152(5) 0.4892(5) 0.54284(14) 0.080(3) Uani 1 1 d .
C25 C 0.5594(4) 0.4397(4) 0.55423(12) 0.065(2) Uani 1 1 d .
H25 H 0.5188 0.4143 0.5467 0.078 Uiso 1 1 calc R
C26 C 0.5637(4) 0.4279(4) 0.57619(11) 0.0521(18) Uani 1 1 d .
C27 C 0.6092(7) 0.5001(8) 0.5185(2) 0.124(5) Uani 1 1 d U
C28 C 0.6034(11) 0.5596(9) 0.5171(3) 0.206(8) Uani 1 1 d U
H28A H 0.6306 0.5909 0.5285 0.310 Uiso 1 1 calc R
H28B H 0.5572 0.5477 0.5192 0.310 Uiso 1 1 calc R
H28C H 0.6186 0.5801 0.5028 0.310 Uiso 1 1 calc R
C29 C 0.6738(10) 0.5284(15) 0.5079(2) 0.305(17) Uani 1 1 d .
H29A H 0.6678 0.5199 0.4922 0.457 Uiso 1 1 calc R
H29B H 0.6983 0.5082 0.5140 0.457 Uiso 1 1 calc R
H29C H 0.6987 0.5762 0.5105 0.457 Uiso 1 1 calc R
C30 C 0.5553(8) 0.4457(8) 0.5067(2) 0.164(7) Uani 1 1 d .
H30A H 0.5658 0.4499 0.4911 0.246 Uiso 1 1 calc R
H30B H 0.5144 0.4470 0.5089 0.246 Uiso 1 1 calc R
H30C H 0.5494 0.4036 0.5121 0.246 Uiso 1 1 calc R
C31 C 0.4672(4) 0.4371(4) 0.61982(12) 0.058(2) Uani 1 1 d .
C32 C 0.4554(4) 0.4130(4) 0.59903(13) 0.061(2) Uani 1 1 d .
C33 C 0.4131(4) 0.4221(5) 0.58506(13) 0.074(3) Uani 1 1 d .
H33 H 0.4033 0.4014 0.5712 0.089 Uiso 1 1 calc R
C34 C 0.3853(5) 0.4600(6) 0.59077(16) 0.097(4) Uani 1 1 d .
C35 C 0.3965(5) 0.4848(6) 0.61144(14) 0.087(3) Uani 1 1 d .
H35 H 0.3763 0.5094 0.6160 0.105 Uiso 1 1 calc R
C36 C 0.4374(4) 0.4753(4) 0.62644(13) 0.060(2) Uani 1 1 d .
C37 C 0.3368(8) 0.4670(9) 0.57520(18) 0.133(6) Uani 1 1 d U
C38 C 0.3713(10) 0.4873(13) 0.5526(2) 0.249(12) Uani 1 1 d U
H38A H 0.3509 0.4493 0.5427 0.374 Uiso 1 1 calc R
H38B H 0.4183 0.5019 0.5542 0.374 Uiso 1 1 calc R
H38C H 0.3663 0.5234 0.5466 0.374 Uiso 1 1 calc R
C39 C 0.2716(10) 0.4064(12) 0.5774(3) 0.264(14) Uani 1 1 d .
H39A H 0.2646 0.3768 0.5652 0.396 Uiso 1 1 calc R
H39B H 0.2369 0.4182 0.5775 0.396 Uiso 1 1 calc R
H39C H 0.2702 0.3842 0.5911 0.396 Uiso 1 1 calc R
C40 C 0.3315(8) 0.5289(9) 0.5816(2) 0.185(8) Uani 1 1 d .
H40A H 0.2972 0.5302 0.5728 0.278 Uiso 1 1 calc R
H40B H 0.3739 0.5690 0.5790 0.278 Uiso 1 1 calc R
H40C H 0.3199 0.5263 0.5971 0.278 Uiso 1 1 calc R
C41 C 0.3452(9) 0.1619(7) 0.6796(3) 0.103(5) Uani 0.66 1 d PU
H41A H 0.3255 0.1387 0.6933 0.154 Uiso 0.66 1 calc PR
H41B H 0.3188 0.1350 0.6673 0.154 Uiso 0.66 1 calc PR
H41C H 0.3462 0.2043 0.6795 0.154 Uiso 0.66 1 calc PR
C42 C 0.4434(12) 0.1948(9) 0.6983(3) 0.131(8) Uani 0.66 1 d P
C43 C 0.3875(14) 0.3544(13) 0.6815(4) 0.231(17) Uani 0.66 1 d P
H2A H 0.3579 0.3153 0.6729 0.346 Uiso 0.66 1 calc PR
H2B H 0.3802 0.3909 0.6777 0.346 Uiso 0.66 1 calc PR
H2C H 0.3784 0.3444 0.6971 0.346 Uiso 0.66 1 calc PR
C44 C 0.4895(18) 0.3711(10) 0.6947(6) 0.23(2) Uani 0.66 1 d P
C45 C 0.6318(3) 0.4341(3) 0.65843(10) 0.0347(13) Uani 1 1 d .
C46 C 0.5895(4) 0.5489(3) 0.70289(14) 0.0520(18) Uani 1 1 d .
C47 C 0.5882(4) 0.5513(3) 0.72742(12) 0.0496(16) Uani 1 1 d .
C48 C 0.5316(4) 0.5088(4) 0.73875(12) 0.064(2) Uani 1 1 d .
H48 H 0.4925 0.4795 0.7310 0.076 Uiso 1 1 calc R
C49 C 0.6452(4) 0.5965(4) 0.73881(12) 0.066(2) Uani 1 1 d .
H49 H 0.6836 0.6270 0.7311 0.079 Uiso 1 1 calc R
O63 O 0.7280(2) 0.4174(2) 0.61606(7) 0.0399(10) 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 0.0181 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
O10 Dy1 O63 132.92(10) . 5_665
O10 Dy1 O63 132.92(11) . .
O63 Dy1 O63 78.73(16) 5_665 .
O10 Dy1 O63 132.92(10) . 3_655
O63 Dy1 O63 78.73(16) 5_665 3_655
O63 Dy1 O63 78.73(16) . 3_655
O10 Dy1 O9 75.95(11) . 3_655
O63 Dy1 O9 65.29(14) 5_665 3_655
O63 Dy1 O9 143.92(14) . 3_655
O63 Dy1 O9 96.07(13) 3_655 3_655
O10 Dy1 O9 75.95(11) . 5_665
O63 Dy1 O9 96.07(13) 5_665 5_665
O63 Dy1 O9 65.29(14) . 5_665
O63 Dy1 O9 143.92(14) 3_655 5_665
O9 Dy1 O9 114.30(8) 3_655 5_665
O10 Dy1 O9 75.95(11) . .
O63 Dy1 O9 143.92(14) 5_665 .
O63 Dy1 O9 96.07(13) . .
O63 Dy1 O9 65.29(14) 3_655 .
O9 Dy1 O9 114.30(8) 3_655 .
O9 Dy1 O9 114.30(8) 5_665 .
O10 Dy1 O8 75.69(10) . 5_665
O63 Dy1 O8 64.74(14) 5_665 5_665
O63 Dy1 O8 97.52(13) . 5_665
O63 Dy1 O8 143.20(14) 3_655 5_665
O9 Dy1 O8 65.50(12) 3_655 5_665
O9 Dy1 O8 50.47(12) 5_665 5_665
O9 Dy1 O8 150.60(15) . 5_665
O10 Dy1 O8 75.69(10) . 3_655
O63 Dy1 O8 97.52(13) 5_665 3_655
O63 Dy1 O8 143.20(14) . 3_655
O63 Dy1 O8 64.74(14) 3_655 3_655
O9 Dy1 O8 50.47(12) 3_655 3_655
O9 Dy1 O8 150.60(15) 5_665 3_655
O9 Dy1 O8 65.50(12) . 3_655
O8 Dy1 O8 114.10(8) 5_665 3_655
O10 Dy1 O8 75.69(10) . .
O63 Dy1 O8 143.20(14) 5_665 .
O63 Dy1 O8 64.74(14) . .
O63 Dy1 O8 97.52(13) 3_655 .
O9 Dy1 O8 150.60(15) 3_655 .
O9 Dy1 O8 65.50(12) 5_665 .
O9 Dy1 O8 50.47(12) . .
O8 Dy1 O8 114.10(8) 5_665 .
O8 Dy1 O8 114.10(8) 3_655 .
O10 Dy1 C45 71.33(12) . 5_665
O63 Dy1 C45 82.12(15) 5_665 5_665
O63 Dy1 C45 83.06(15) . 5_665
O63 Dy1 C45 155.74(16) 3_655 5_665
O9 Dy1 C45 89.24(14) 3_655 5_665
O9 Dy1 C45 25.32(14) 5_665 5_665
O9 Dy1 C45 133.16(15) . 5_665
O8 Dy1 C45 25.47(14) 5_665 5_665
O8 Dy1 C45 133.13(14) 3_655 5_665
O8 Dy1 C45 88.96(14) . 5_665
O10 Dy1 C45 71.33(12) . 3_655
O63 Dy1 C45 83.06(15) 5_665 3_655
O63 Dy1 C45 155.74(16) . 3_655
O63 Dy1 C45 82.12(15) 3_655 3_655
O9 Dy1 C45 25.32(14) 3_655 3_655
O9 Dy1 C45 133.16(15) 5_665 3_655
O9 Dy1 C45 89.24(14) . 3_655
O8 Dy1 C45 88.96(14) 5_665 3_655
O8 Dy1 C45 25.47(14) 3_655 3_655
O8 Dy1 C45 133.13(14) . 3_655
C45 Dy1 C45 110.26(11) 5_665 3_655
O1 Ni1 O5 91.9(2) . .
O1 Ni1 O2 90.8(2) . .
O5 Ni1 O2 174.6(2) . .
O1 Ni1 N1 172.8(2) . 5_665
O5 Ni1 N1 89.7(2) . 5_665
O2 Ni1 N1 88.1(2) . 5_665
O1 Ni1 O7 77.51(18) . .
O5 Ni1 O7 89.30(19) . .
O2 Ni1 O7 95.86(18) . .
N1 Ni1 O7 95.47(19) 5_665 .
O1 Ni1 S1 81.86(15) . .
O5 Ni1 S1 90.28(15) . .
O2 Ni1 S1 85.50(14) . .
N1 Ni1 S1 105.19(17) 5_665 .
O7 Ni1 S1 159.34(13) . .
O13 Cl1 Ni2 52.4(13) . 3_655
O13 Cl1 Ni3 48.7(14) . .
Ni2 Cl1 Ni3 80.02(10) 3_655 .
O13 Cl1 Dy2 56.4(13) . .
Ni2 Cl1 Dy2 90.15(10) 3_655 .
Ni3 Cl1 Dy2 90.27(10) . .
C6 S1 C12 103.5(4) . .
C6 S1 Ni1 93.0(3) . .
C12 S1 Ni1 92.8(2) . .
C1 O1 Ni4 115.9(5) . .
C1 O1 Ni1 117.0(5) . .
Ni4 O1 Ni1 101.0(2) . .
C42 N1 C41 105.0(12) . .
C42 N1 Ni1 116.9(9) . 3_655
C41 N1 Ni1 114.8(6) . 3_655
C42 N1 Dy2 74.3(8) . .
C41 N1 Dy2 110.0(6) . .
Ni1 N1 Dy2 127.4(3) 3_655 .
O1 C1 C6 121.0(7) . .
O1 C1 C2 122.5(7) . .
C6 C1 C2 116.3(7) . .
O13 Dy2 O12 148.1(9) . .
O13 Dy2 C44 119.3(11) . .
O12 Dy2 C44 76.8(16) . .
O13 Dy2 N1 92.1(4) . .
O12 Dy2 N1 100.1(13) . .
C44 Dy2 N1 125.3(7) . .
O13 Dy2 N2 88.4(4) . .
O12 Dy2 N2 106.5(12) . .
C44 Dy2 N2 31.4(11) . .
N1 Dy2 N2 127.6(2) . .
O13 Dy2 C42 125.8(6) . .
O12 Dy2 C42 69.0(13) . .
C44 Dy2 C42 103.5(9) . .
N1 Dy2 C42 33.9(5) . .
N2 Dy2 C42 123.7(5) . .
O13 Dy2 O11 75.5(8) . .
O12 Dy2 O11 136.1(11) . .
C44 Dy2 O11 82.9(12) . .
N1 Dy2 O11 61.8(6) . .
N2 Dy2 O11 67.8(6) . .
C42 Dy2 O11 78.7(8) . .
O13 Dy2 O8 65.2(4) . 3_655
O12 Dy2 O8 88.2(9) . 3_655
C44 Dy2 O8 153.0(9) . 3_655
N1 Dy2 O8 78.93(17) . 3_655
N2 Dy2 O8 144.55(19) . 3_655
C42 Dy2 O8 91.5(5) . 3_655
O11 Dy2 O8 122.5(7) . 3_655
O13 Dy2 O9 64.2(4) . .
O12 Dy2 O9 90.2(11) . .
C44 Dy2 O9 89.7(6) . .
N1 Dy2 O9 144.77(18) . .
N2 Dy2 O9 79.86(18) . .
C42 Dy2 O9 151.5(6) . .
O11 Dy2 O9 128.5(6) . .
O8 Dy2 O9 67.73(14) 3_655 .
O13 Dy2 Cl1 15.3(4) . .
O12 Dy2 Cl1 163.3(9) . .
C44 Dy2 Cl1 113.3(11) . .
N1 Dy2 Cl1 85.02(17) . .
N2 Dy2 Cl1 82.07(19) . .
C42 Dy2 Cl1 118.6(5) . .
O11 Dy2 Cl1 60.3(7) . .
O8 Dy2 Cl1 77.10(12) 3_655 .
O9 Dy2 Cl1 76.97(13) . .
O2 Ni2 O63 172.66(18) . .
O2 Ni2 O13 98.0(5) . 5_665
O63 Ni2 O13 78.4(5) . 5_665
O2 Ni2 O3 93.91(19) . .
O63 Ni2 O3 89.07(18) . .
O13 Ni2 O3 166.5(4) 5_665 .
O2 Ni2 O8 92.35(17) . .
O63 Ni2 O8 80.66(16) . .
O13 Ni2 O8 77.2(4) 5_665 .
O3 Ni2 O8 96.03(17) . .
O2 Ni2 S2 85.03(14) . .
O63 Ni2 S2 101.90(13) . .
O13 Ni2 S2 101.6(4) 5_665 .
O3 Ni2 S2 85.73(13) . .
O8 Ni2 S2 176.95(13) . .
O2 Ni2 Cl1 87.18(16) . 5_665
O63 Ni2 Cl1 90.54(14) . 5_665
O13 Ni2 Cl1 16.3(4) 5_665 5_665
O3 Ni2 Cl1 174.09(14) . 5_665
O8 Ni2 Cl1 89.72(14) . 5_665
S2 Ni2 Cl1 88.58(9) . 5_665
C22 S2 C16 102.2(4) . .
C22 S2 Ni2 94.6(3) . .
C16 S2 Ni2 96.0(3) . .
C11 O2 Ni2 120.5(5) . .
C11 O2 Ni1 116.2(4) . .
Ni2 O2 Ni1 123.0(2) . .
C44 N2 C43 102.3(17) . .
C44 N2 Ni4 111.5(12) . .
C43 N2 Ni4 115.4(9) . .
C44 N2 Dy2 72.0(11) . .
C43 N2 Dy2 116.0(10) . .
Ni4 N2 Dy2 126.1(3) . .
C1 C2 C3 122.8(9) . .
C1 C2 S4 116.1(6) . .
C3 C2 S4 120.6(7) . .
O13 Ni3 O4 97.1(5) . .
O13 Ni3 O63 79.1(5) . 3_655
O4 Ni3 O63 172.95(18) . 3_655
O13 Ni3 O3 168.5(4) . .
O4 Ni3 O3 92.30(19) . .
O63 Ni3 O3 90.87(18) 3_655 .
O13 Ni3 O9 77.4(4) . .
O4 Ni3 O9 92.53(17) . .
O63 Ni3 O9 80.89(16) 3_655 .
O3 Ni3 O9 95.63(17) . .
O13 Ni3 S3 101.5(4) . .
O4 Ni3 S3 85.54(14) . .
O63 Ni3 S3 100.97(13) 3_655 .
O3 Ni3 S3 85.81(13) . .
O9 Ni3 S3 177.64(13) . .
O13 Ni3 Cl1 15.7(4) . .
O4 Ni3 Cl1 87.19(16) . .
O63 Ni3 Cl1 90.26(14) 3_655 .
O3 Ni3 Cl1 174.40(15) . .
O9 Ni3 Cl1 89.96(14) . .
S3 Ni3 Cl1 88.59(9) . .
C26 S3 C32 101.4(4) . .
C26 S3 Ni3 95.5(2) . .
C32 S3 Ni3 94.6(3) . .
C21 O3 Ni2 116.6(4) . .
C21 O3 Ni3 115.6(4) . .
Ni2 O3 Ni3 125.7(2) . .
C4 C3 C2 118.9(9) . .
O1 Ni4 O6 92.7(2) . .
O1 Ni4 O4 90.3(2) . .
O6 Ni4 O4 174.9(2) . .
O1 Ni4 N2 174.5(2) . .
O6 Ni4 N2 89.9(2) . .
O4 Ni4 N2 87.5(2) . .
O1 Ni4 O7 77.91(18) . .
O6 Ni4 O7 89.16(19) . .
O4 Ni4 O7 95.46(18) . .
N2 Ni4 O7 97.3(2) . .
O1 Ni4 S4 81.95(15) . .
O6 Ni4 S4 91.18(15) . .
O4 Ni4 S4 85.19(14) . .
N2 Ni4 S4 102.9(2) . .
O7 Ni4 S4 159.85(14) . .
C36 S4 C2 103.5(4) . .
C36 S4 Ni4 93.9(2) . .
C2 S4 Ni4 93.3(2) . .
C31 O4 Ni3 118.1(5) . .
C31 O4 Ni4 118.8(5) . .
Ni3 O4 Ni4 123.1(2) . .
C3 C4 C5 120.8(8) . .
C3 C4 C7 127.1(10) . .
C5 C4 C7 111.2(11) . .
C46 O5 Ni1 127.9(5) . .
C6 C5 C4 117.7(9) . .
C46 O6 Ni4 127.4(5) . .
C1 C6 C5 123.0(8) . .
C1 C6 S1 117.0(6) . .
C5 C6 S1 119.5(8) . .
C45 O7 Ni4 124.7(4) . .
C45 O7 Ni1 123.8(4) . .
Ni4 O7 Ni1 96.12(16) . .
C9 C7 C8 109.7(9) . .
C9 C7 C10 113.1(10) . .
C8 C7 C10 107.4(9) . .
C9 C7 C4 102.1(14) . .
C8 C7 C4 111.9(10) . .
C10 C7 C4 112.7(15) . .
C45 O8 Ni2 112.5(4) . .
C45 O8 Dy2 131.0(4) . 5_665
Ni2 O8 Dy2 102.38(16) . 5_665
C45 O8 Dy1 96.0(3) . .
Ni2 O8 Dy1 101.18(16) . .
Dy2 O8 Dy1 110.14(15) 5_665 .
C45 O9 Ni3 113.2(4) . .
C45 O9 Dy2 129.7(4) . .
Ni3 O9 Dy2 102.23(17) . .
C45 O9 Dy1 97.0(3) . .
Ni3 O9 Dy1 101.17(17) . .
Dy2 O9 Dy1 110.27(15) . .
O2 C11 C12 124.4(8) . .
O2 C11 C16 120.8(6) . .
C12 C11 C16 114.6(7) . .
C11 C12 C13 123.2(8) . .
C11 C12 S1 119.9(6) . .
C13 C12 S1 116.9(6) . .
Cl1 O13 Ni3 115.6(16) . .
Cl1 O13 Ni2 111.3(15) . 3_655
Ni3 O13 Ni2 99.6(7) . 3_655
Cl1 O13 Dy2 108.3(16) . .
Ni3 O13 Dy2 111.8(7) . .
Ni2 O13 Dy2 110.0(7) 3_655 .
C12 C13 C14 119.7(8) . .
C15 C14 C13 117.4(8) . .
C15 C14 C17 115.6(9) . .
C13 C14 C17 126.7(8) . .
C16 C15 C14 120.1(9) . .
C15 C16 C11 124.8(7) . .
C15 C16 S2 117.5(7) . .
C11 C16 S2 117.6(5) . .
C18 C17 C19 114.6(8) . .
C18 C17 C20 108.7(8) . .
C19 C17 C20 106.8(8) . .
C18 C17 C14 106.5(10) . .
C19 C17 C14 108.2(10) . .
C20 C17 C14 112.1(13) . .
O3 C21 C26 124.4(6) . .
O3 C21 C22 121.6(7) . .
C26 C21 C22 114.0(7) . .
C21 C22 C23 121.3(8) . .
C21 C22 S2 120.4(6) . .
C23 C22 S2 118.3(6) . .
C24 C23 C22 122.3(8) . .
C23 C24 C25 117.5(8) . .
C23 C24 C27 123.0(9) . .
C25 C24 C27 119.5(9) . .
C26 C25 C24 120.7(7) . .
C25 C26 C21 124.2(7) . .
C25 C26 S3 118.1(6) . .
C21 C26 S3 117.8(5) . .
C30 C27 C29 114.7(16) . .
C30 C27 C28 110.4(14) . .
C29 C27 C28 96.2(16) . .
C30 C27 C24 116.7(11) . .
C29 C27 C24 110.4(12) . .
C28 C27 C24 106.1(14) . .
O4 C31 C32 121.5(7) . .
O4 C31 C36 121.2(7) . .
C32 C31 C36 117.3(7) . .
C31 C32 C33 121.4(7) . .
C31 C32 S3 120.1(5) . .
C33 C32 S3 118.4(7) . .
C34 C33 C32 122.4(8) . .
C35 C34 C33 117.1(8) . .
C35 C34 C37 121.5(8) . .
C33 C34 C37 121.0(9) . .
C34 C35 C36 122.4(8) . .
C35 C36 C31 119.1(8) . .
C35 C36 S4 120.6(6) . .
C31 C36 S4 120.0(6) . .
C39 C37 C34 107.4(13) . .
C39 C37 C38 120.2(17) . .
C34 C37 C38 106.7(10) . .
C39 C37 C40 110.0(13) . .
C34 C37 C40 110.0(12) . .
C38 C37 C40 102.2(14) . .
N1 C42 Dy2 71.7(7) . .
N2 C44 Dy2 76.6(12) . .
O7 C45 O9 122.0(5) . .
O7 C45 O8 122.6(5) . .
O9 C45 O8 115.1(5) . .
O7 C45 Dy1 174.5(4) . .
O9 C45 Dy1 57.7(3) . .
O8 C45 Dy1 58.5(3) . .
O6 C46 O5 126.0(8) . .
O6 C46 C47 116.8(7) . .
O5 C46 C47 117.2(6) . .
C48 C47 C49 119.9(7) . .
C48 C47 C46 120.4(7) . .
C49 C47 C46 119.7(7) . .
C48 C48 C47 120.2(4) 10_557 .
C49 C49 C47 119.8(4) 10_557 .
Ni2 O63 Ni3 98.94(19) . 5_665
Ni2 O63 Dy1 108.76(17) . .
Ni3 O63 Dy1 107.55(17) 5_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O10 2.380(8) .
Dy1 O63 2.405(4) 5_665
Dy1 O63 2.405(4) .
Dy1 O63 2.405(4) 3_655
Dy1 O9 2.565(4) 3_655
Dy1 O9 2.565(4) 5_665
Dy1 O9 2.565(4) .
Dy1 O8 2.584(4) 5_665
Dy1 O8 2.584(4) 3_655
Dy1 O8 2.584(4) .
Dy1 C45 3.013(6) 5_665
Dy1 C45 3.013(6) 3_655
Ni1 O1 2.006(5) .
Ni1 O5 2.020(5) .
Ni1 O2 2.045(5) .
Ni1 N1 2.070(6) 5_665
Ni1 O7 2.084(4) .
Ni1 S1 2.441(2) .
Cl1 O13 0.729(13) .
Cl1 Ni2 2.422(3) 3_655
Cl1 Ni3 2.424(3) .
Cl1 Dy2 2.626(3) .
S1 C6 1.794(9) .
S1 C12 1.800(8) .
O1 C1 1.306(8) .
O1 Ni4 2.000(5) .
N1 C42 1.393(19) .
N1 C41 1.539(17) .
N1 Ni1 2.070(6) 3_655
N1 Dy2 2.368(5) .
C1 C6 1.397(12) .
C1 C2 1.408(10) .
Dy2 O13 2.304(15) .
Dy2 O12 2.32(3) .
Dy2 C44 2.33(2) .
Dy2 N2 2.379(7) .
Dy2 C42 2.401(17) .
Dy2 O11 2.41(3) .
Dy2 O8 2.491(4) 3_655
Dy2 O9 2.506(4) .
Ni2 O2 2.018(4) .
Ni2 O63 2.045(4) .
Ni2 O13 2.061(16) 5_665
Ni2 O3 2.066(5) .
Ni2 O8 2.088(5) .
Ni2 S2 2.363(2) .
Ni2 Cl1 2.422(3) 5_665
S2 C22 1.758(9) .
S2 C16 1.817(7) .
O2 C11 1.334(8) .
N2 C44 1.27(4) .
N2 C43 1.73(3) .
N2 Ni4 2.060(7) .
C2 C3 1.423(10) .
C2 S4 1.776(10) .
Ni3 O13 2.018(17) .
Ni3 O4 2.023(5) .
Ni3 O63 2.055(4) 3_655
Ni3 O3 2.071(4) .
Ni3 O9 2.083(5) .
Ni3 S3 2.367(2) .
S3 C26 1.781(8) .
S3 C32 1.786(8) .
O3 C21 1.314(8) .
C3 C4 1.364(14) .
Ni4 O6 2.029(5) .
Ni4 O4 2.036(5) .
Ni4 O7 2.072(4) .
Ni4 S4 2.452(2) .
S4 C36 1.774(8) .
O4 C31 1.346(8) .
C4 C5 1.439(14) .
C4 C7 1.618(14) .
O5 C46 1.260(9) .
C5 C6 1.413(10) .
O6 C46 1.248(8) .
O7 C45 1.279(7) .
C7 C9 1.484(17) .
C7 C8 1.534(9) .
C7 C10 1.539(10) .
O8 C45 1.303(7) .
O8 Dy2 2.491(4) 5_665
O9 C45 1.298(7) .
C11 C12 1.372(10) .
C11 C16 1.408(10) .
C12 C13 1.412(11) .
O13 Ni2 2.061(16) 3_655
C13 C14 1.418(13) .
C14 C15 1.395(12) .
C14 C17 1.603(14) .
C15 C16 1.363(10) .
C17 C18 1.504(8) .
C17 C19 1.508(9) .
C17 C20 1.560(9) .
C21 C26 1.416(10) .
C21 C22 1.417(10) .
C22 C23 1.458(10) .
C23 C24 1.342(12) .
C24 C25 1.422(12) .
C24 C27 1.532(13) .
C25 C26 1.389(10) .
C27 C30 1.462(18) .
C27 C29 1.47(2) .
C27 C28 1.47(2) .
C31 C32 1.366(10) .
C31 C36 1.441(10) .
C32 C33 1.402(10) .
C33 C34 1.384(12) .
C34 C35 1.365(13) .
C34 C37 1.553(13) .
C35 C36 1.424(10) .
C37 C39 1.48(3) .
C37 C38 1.556(19) .
C37 C40 1.57(2) .
C46 C47 1.508(11) .
C47 C48 1.382(10) .
C47 C49 1.405(10) .
C48 C48 1.381(14) 10_557
C49 C49 1.375(15) 10_557
O63 Ni3 2.055(4) 5_665
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 -0.009 -0.005 -0.002 16959.6 2424.7
