#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/31/4343126.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_4343126
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            'C304 H366 Cl4 Dy4 N8 Na4 Ni24 O74 S24'
_chemical_formula_weight         8342.24
_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                   23.41720(10)
_cell_length_b                   23.41720(10)
_cell_length_c                   70.1696(3)
_cell_measurement_temperature    100(2)
_cell_volume                     33323.4(2)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            104746
_diffrn_reflns_theta_full        73.56
_diffrn_reflns_theta_max         73.56
_diffrn_reflns_theta_min         3.33
_diffrn_standards_number         106609
_exptl_absorpt_coefficient_mu    4.201
_exptl_absorpt_correction_T_max  0.4198
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'hexagonal prism'
_exptl_crystal_density_diffrn    0.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             8272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         2.097
_refine_diff_density_min         -4.134
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         22240
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1428P)²+13.7754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                18461
_reflns_number_total             22240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502677g_si_002.cif
_cod_data_source_block           d:HMONC-3
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4343126
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 0.624580(5) 0.03510(12) Uani 1 3 d S
Ni1 Ni 0.57473(3) 0.67215(3) 0.643752(9) 0.03874(16) Uani 1 1 d .
Cl1 Cl 0.27386(9) 0.44195(10) 0.61802(3) 0.0409(4) Uani 0.66 1 d P
S1 S 0.68769(5) 0.70052(7) 0.636040(18) 0.0565(3) Uani 1 1 d .
O1 O 0.57467(13) 0.70900(15) 0.61759(4) 0.0432(6) Uani 1 1 d .
N1 N 0.58371(18) 0.75724(18) 0.65555(5) 0.0473(8) Uani 1 1 d D
C1 C 0.6258(2) 0.7246(2) 0.60612(6) 0.0474(9) Uani 1 1 d .
C10 C 0.8214(7) 0.7331(9) 0.57089(16) 0.205(8) Uani 1 1 d .
H10A H 0.8368 0.7232 0.5590 0.307 Uiso 1 1 calc R
H10B H 0.7914 0.6919 0.5774 0.307 Uiso 1 1 calc R
H10C H 0.8594 0.7602 0.5791 0.307 Uiso 1 1 calc R
C39A C 0.4804(11) 0.6601(10) 0.5059(2) 0.112(6) Uani 0.50 1 d P
H39A H 0.5178 0.7052 0.5066 0.168 Uiso 0.50 1 calc PR
H39B H 0.4425 0.6576 0.5126 0.168 Uiso 0.50 1 calc PR
H39C H 0.4689 0.6476 0.4925 0.168 Uiso 0.50 1 calc PR
C40A C 0.5620(11) 0.6228(12) 0.5126(3) 0.118(7) Uani 0.50 1 d PU
H40A H 0.5765 0.6019 0.5221 0.177 Uiso 0.50 1 calc PR
H40B H 0.5908 0.6708 0.5132 0.177 Uiso 0.50 1 calc PR
H40C H 0.5641 0.6070 0.4999 0.177 Uiso 0.50 1 calc PR
C40B C 0.5519(15) 0.5761(17) 0.5170(3) 0.162(11) Uani 0.50 1 d PU
H40D H 0.5699 0.5781 0.5043 0.244 Uiso 0.50 1 calc PR
H40E H 0.5271 0.5301 0.5212 0.244 Uiso 0.50 1 calc PR
H40F H 0.5881 0.6016 0.5259 0.244 Uiso 0.50 1 calc PR
C39B C 0.5442(9) 0.6758(8) 0.50771(19) 0.098(5) Uani 0.50 1 d P
H39D H 0.5851 0.6996 0.5151 0.147 Uiso 0.50 1 calc PR
H39E H 0.5205 0.7004 0.5081 0.147 Uiso 0.50 1 calc PR
H39F H 0.5547 0.6713 0.4945 0.147 Uiso 0.50 1 calc PR
Ni2 Ni 0.46668(3) 0.52456(3) 0.643382(9) 0.03840(16) Uani 1 1 d .
S2 S 0.49890(7) 0.44275(6) 0.635359(16) 0.0537(3) Uani 1 1 d .
O2 O 0.55540(14) 0.58591(14) 0.63177(4) 0.0437(6) Uani 1 1 d .
N2 N 0.37364(18) 0.46744(19) 0.65471(5) 0.0485(8) Uani 1 1 d U
C2 C 0.6266(2) 0.7440(2) 0.58730(7) 0.0516(10) Uani 1 1 d .
Ni3 Ni 0.49820(3) 0.71865(3) 0.607688(9) 0.03566(16) Uani 1 1 d .
S3 S 0.36552(6) 0.49019(5) 0.578479(14) 0.0474(2) Uani 1 1 d .
O3 O 0.42527(14) 0.50475(14) 0.61713(4) 0.0423(6) Uani 1 1 d .
C3 C 0.6780(3) 0.7580(3) 0.57476(8) 0.0647(14) Uani 1 1 d .
H42 H 0.6761 0.7711 0.5621 0.078 Uiso 1 1 calc R
Ni4 Ni 0.36909(3) 0.54288(3) 0.607481(9) 0.03583(16) Uani 1 1 d .
S4 S 0.55825(5) 0.75184(5) 0.578901(14) 0.0466(2) Uani 1 1 d .
O4 O 0.45046(13) 0.62506(13) 0.59568(4) 0.0394(6) Uani 1 1 d .
C4 C 0.7317(3) 0.7531(3) 0.58048(9) 0.0758(17) Uani 1 1 d .
O5 O 0.58287(15) 0.64259(16) 0.67014(4) 0.0502(7) Uani 1 1 d .
C5 C 0.7329(3) 0.7344(3) 0.59930(8) 0.0676(14) Uani 1 1 d .
H40 H 0.7695 0.7312 0.6037 0.081 Uiso 1 1 calc R
Dy2 Dy 0.28744(3) 0.49258(3) 0.652984(10) 0.03833(17) Uani 0.33 1 d P
O6 O 0.50392(16) 0.53552(15) 0.66997(4) 0.0490(7) Uani 1 1 d .
C6 C 0.6807(2) 0.7205(2) 0.61179(7) 0.0550(11) Uani 1 1 d .
O7 O 0.47262(12) 0.61603(12) 0.64613(3) 0.0350(5) Uani 1 1 d .
C7 C 0.7880(4) 0.7679(5) 0.56670(13) 0.106(3) Uani 1 1 d .
O8 O 0.45020(13) 0.69060(13) 0.63391(4) 0.0371(5) Uani 1 1 d .
C8 C 0.8127(8) 0.8296(8) 0.5585(3) 0.235(10) Uani 1 1 d .
H8A H 0.8408 0.8635 0.5678 0.353 Uiso 1 1 calc R
H8B H 0.7761 0.8362 0.5548 0.353 Uiso 1 1 calc R
H8C H 0.8388 0.8327 0.5473 0.353 Uiso 1 1 calc R
O9 O 0.37372(12) 0.58652(13) 0.63367(4) 0.0360(5) Uani 1 1 d .
C9 C 0.7575(9) 0.7343(12) 0.5479(2) 0.232(9) Uani 1 1 d .
H9A H 0.7317 0.7530 0.5426 0.348 Uiso 1 1 calc R
H9B H 0.7286 0.6869 0.5501 0.348 Uiso 1 1 calc R
H9C H 0.7925 0.7412 0.5390 0.348 Uiso 1 1 calc R
O10 O 0.31047(12) 0.58231(12) 0.60145(4) 0.0369(5) Uani 1 1 d .
O11 O 0.3333 0.6667 0.65814(7) 0.0486(12) Uani 1 3 d S
C11 C 0.6004(2) 0.5687(2) 0.63357(6) 0.0471(9) Uani 1 1 d .
O12 O 0.3228(13) 0.5851(9) 0.6707(2) 0.149(10) Uani 0.33 1 d P
C12 C 0.6676(2) 0.6166(3) 0.63478(7) 0.0568(11) Uani 1 1 d .
O13 O 0.2805(8) 0.4622(7) 0.6868(2) 0.091(4) Uani 0.33 1 d P
C13 C 0.6984(3) 0.5311(4) 0.63759(9) 0.0771(17) Uani 1 1 d .
O14 O 0.2478(15) 0.3768(9) 0.6540(3) 0.145(10) Uani 0.33 1 d P
C14 C 0.7161(3) 0.5984(3) 0.63689(9) 0.0715(16) Uani 1 1 d .
H14 H 0.7612 0.6316 0.6379 0.086 Uiso 1 1 calc R
O15 O 0.2815(5) 0.4701(5) 0.62022(15) 0.033(2) Uani 0.33 1 d P
C15 C 0.6332(4) 0.4855(4) 0.63689(8) 0.0760(18) Uani 1 1 d .
H16 H 0.6203 0.4402 0.6381 0.091 Uiso 1 1 calc R
C16 C 0.5844(3) 0.5025(3) 0.63448(7) 0.0585(12) Uani 1 1 d .
C17 C 0.7510(5) 0.5103(6) 0.63925(14) 0.120(3) Uani 1 1 d U
C18 C 0.8148(5) 0.5627(6) 0.63155(19) 0.146(4) Uani 1 1 d U
H18A H 0.8316 0.6022 0.6396 0.218 Uiso 1 1 calc R
H18B H 0.8085 0.5735 0.6185 0.218 Uiso 1 1 calc R
H18C H 0.8467 0.5471 0.6315 0.218 Uiso 1 1 calc R
C19 C 0.7351(6) 0.4564(6) 0.62338(18) 0.138(3) Uani 1 1 d U
H19A H 0.6874 0.4312 0.6212 0.207 Uiso 1 1 calc R
H19B H 0.7505 0.4265 0.6276 0.207 Uiso 1 1 calc R
H19C H 0.7575 0.4781 0.6115 0.207 Uiso 1 1 calc R
C20 C 0.7321(8) 0.4569(8) 0.6521(3) 0.244(10) Uani 1 1 d U
H20A H 0.6841 0.4282 0.6517 0.366 Uiso 1 1 calc R
H20B H 0.7459 0.4740 0.6650 0.366 Uiso 1 1 calc R
H20C H 0.7533 0.4316 0.6483 0.366 Uiso 1 1 calc R
C21 C 0.4363(2) 0.4673(2) 0.60571(6) 0.0466(9) Uani 1 1 d .
C22 C 0.4716(3) 0.4356(2) 0.61127(6) 0.0544(11) Uani 1 1 d .
C23 C 0.4834(4) 0.3965(3) 0.59881(8) 0.0728(17) Uani 1 1 d .
H28 H 0.5081 0.3770 0.6032 0.087 Uiso 1 1 calc R
C24 C 0.4607(4) 0.3852(3) 0.58024(7) 0.0742(18) Uani 1 1 d .
C25 C 0.4223(3) 0.4135(3) 0.57451(6) 0.0651(15) Uani 1 1 d .
H30 H 0.4038 0.4052 0.5621 0.078 Uiso 1 1 calc R
C26 C 0.4115(3) 0.4534(2) 0.58686(6) 0.0519(10) Uani 1 1 d .
C27 C 0.4709(6) 0.3388(4) 0.56695(9) 0.110(3) Uani 1 1 d .
C28 C 0.5317(7) 0.3339(6) 0.57276(13) 0.152(5) Uani 1 1 d .
H28A H 0.5716 0.3770 0.5712 0.228 Uiso 1 1 calc R
H28B H 0.5347 0.3014 0.5647 0.228 Uiso 1 1 calc R
H28C H 0.5276 0.3202 0.5861 0.228 Uiso 1 1 calc R
C29 C 0.4895(6) 0.3690(5) 0.54691(13) 0.124(3) Uani 1 1 d U
H29A H 0.4618 0.3879 0.5435 0.186 Uiso 1 1 calc R
H29B H 0.4825 0.3346 0.5377 0.186 Uiso 1 1 calc R
H29C H 0.5359 0.4037 0.5468 0.186 Uiso 1 1 calc R
C30 C 0.4105(8) 0.2688(6) 0.5699(2) 0.197(7) Uani 1 1 d .
H30A H 0.4257 0.2371 0.5719 0.295 Uiso 1 1 calc R
H30B H 0.3821 0.2562 0.5586 0.295 Uiso 1 1 calc R
H30C H 0.3855 0.2689 0.5811 0.295 Uiso 1 1 calc R
C31 C 0.4619(2) 0.6203(2) 0.57746(5) 0.0436(9) Uani 1 1 d .
C32 C 0.4270(3) 0.5614(2) 0.56720(6) 0.0517(10) Uani 1 1 d .
C33 C 0.4403(3) 0.5584(3) 0.54758(7) 0.0679(15) Uani 1 1 d .
H24 H 0.4156 0.5176 0.5411 0.081 Uiso 1 1 calc R
C34 C 0.4866(4) 0.6113(3) 0.53767(7) 0.0788(18) Uani 1 1 d .
C35 C 0.5227(3) 0.6704(3) 0.54791(7) 0.0689(15) Uani 1 1 d .
H26 H 0.5561 0.7083 0.5416 0.083 Uiso 1 1 calc R
C36 C 0.5106(3) 0.6747(2) 0.56709(6) 0.0539(11) Uani 1 1 d .
C37 C 0.5013(5) 0.6079(4) 0.51631(9) 0.105(3) Uani 1 1 d U
C38 C 0.4456(5) 0.5571(6) 0.50633(10) 0.149(5) Uani 1 1 d .
H48A H 0.4577 0.5557 0.4930 0.223 Uiso 1 1 calc R
H48B H 0.4092 0.5664 0.5067 0.223 Uiso 1 1 calc R
H48C H 0.4317 0.5144 0.5124 0.223 Uiso 1 1 calc R
C41 C 0.43323(17) 0.63053(18) 0.63819(5) 0.0330(7) Uani 1 1 d .
C42 C 0.5466(9) 0.7434(8) 0.6735(2) 0.133(5) Uani 0.66 1 d P
C43 C 0.6502(5) 0.8132(5) 0.6565(2) 0.107(4) Uani 0.66 1 d PD
C44 C 0.3668(8) 0.5012(8) 0.6735(2) 0.130(4) Uani 0.66 1 d PU
C45 C 0.3503(8) 0.4018(7) 0.6557(2) 0.129(5) Uani 0.66 1 d PU
H22A H 0.3800 0.3934 0.6636 0.193 Uiso 0.66 1 calc PR
H22B H 0.3478 0.3843 0.6429 0.193 Uiso 0.66 1 calc PR
H22C H 0.3062 0.3801 0.6614 0.193 Uiso 0.66 1 calc PR
C47 C 0.5468(3) 0.5873(2) 0.69960(6) 0.0530(10) Uani 1 1 d .
C49 C 0.5894(4) 0.6413(4) 0.70938(9) 0.103(3) Uani 1 1 d .
H56 H 0.6197 0.6800 0.7027 0.124 Uiso 1 1 calc R
C50 C 0.5899(4) 0.6410(4) 0.72913(8) 0.110(3) Uani 1 1 d .
H57 H 0.6207 0.6798 0.7357 0.132 Uiso 1 1 calc R
C51 C 0.5476(3) 0.5869(3) 0.73943(6) 0.0664(14) Uani 1 1 d .
C52 C 0.5062(5) 0.5308(3) 0.72919(8) 0.108(3) Uani 1 1 d .
H59 H 0.4781 0.4909 0.7357 0.129 Uiso 1 1 calc R
C48 C 0.5054(4) 0.5324(3) 0.70968(8) 0.097(3) Uani 1 1 d .
H60 H 0.4749 0.4939 0.7030 0.117 Uiso 1 1 calc R
C46 C 0.5446(2) 0.5880(2) 0.67818(6) 0.0464(9) 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'
Cl Cl 0.3639 0.7018 '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'
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 O10 132.52(6) . 5_565
O11 Dy1 O10 132.52(7) . 3_665
O10 Dy1 O10 79.32(10) 5_565 3_665
O11 Dy1 O10 132.52(6) . .
O10 Dy1 O10 79.32(10) 5_565 .
O10 Dy1 O10 79.32(10) 3_665 .
O11 Dy1 O9 75.62(6) . 5_565
O10 Dy1 O9 65.10(8) 5_565 5_565
O10 Dy1 O9 144.27(8) 3_665 5_565
O10 Dy1 O9 96.49(8) . 5_565
O11 Dy1 O9 75.62(6) . 3_665
O10 Dy1 O9 96.49(8) 5_565 3_665
O10 Dy1 O9 65.10(8) 3_665 3_665
O10 Dy1 O9 144.27(8) . 3_665
O9 Dy1 O9 114.04(4) 5_565 3_665
O11 Dy1 O9 75.62(6) . .
O10 Dy1 O9 144.27(8) 5_565 .
O10 Dy1 O9 96.49(8) 3_665 .
O10 Dy1 O9 65.10(8) . .
O9 Dy1 O9 114.04(4) 5_565 .
O9 Dy1 O9 114.04(4) 3_665 .
O11 Dy1 O8 75.35(6) . 3_665
O10 Dy1 O8 64.99(8) 5_565 3_665
O10 Dy1 O8 97.22(8) 3_665 3_665
O10 Dy1 O8 144.08(8) . 3_665
O9 Dy1 O8 65.59(8) 5_565 3_665
O9 Dy1 O8 50.18(8) 3_665 3_665
O9 Dy1 O8 149.90(8) . 3_665
O11 Dy1 O8 75.35(6) . 5_565
O10 Dy1 O8 97.22(8) 5_565 5_565
O10 Dy1 O8 144.08(8) 3_665 5_565
O10 Dy1 O8 64.99(8) . 5_565
O9 Dy1 O8 50.18(8) 5_565 5_565
O9 Dy1 O8 149.90(8) 3_665 5_565
O9 Dy1 O8 65.59(8) . 5_565
O8 Dy1 O8 113.83(5) 3_665 5_565
O11 Dy1 O8 75.35(6) . .
O10 Dy1 O8 144.08(8) 5_565 .
O10 Dy1 O8 64.99(8) 3_665 .
O10 Dy1 O8 97.22(8) . .
O9 Dy1 O8 149.90(8) 5_565 .
O9 Dy1 O8 65.59(8) 3_665 .
O9 Dy1 O8 50.18(8) . .
O8 Dy1 O8 113.83(5) 3_665 .
O8 Dy1 O8 113.83(4) 5_565 .
O11 Dy1 C41 71.53(7) . 3_665
O10 Dy1 C41 82.02(9) 5_565 3_665
O10 Dy1 C41 82.42(9) 3_665 3_665
O10 Dy1 C41 155.95(9) . 3_665
O9 Dy1 C41 89.23(9) 5_565 3_665
O9 Dy1 C41 25.18(9) 3_665 3_665
O9 Dy1 C41 133.03(9) . 3_665
O8 Dy1 C41 25.22(9) 3_665 3_665
O8 Dy1 C41 132.92(9) 5_565 3_665
O8 Dy1 C41 89.05(9) . 3_665
O11 Dy1 C41 71.53(7) . 5_565
O10 Dy1 C41 82.42(9) 5_565 5_565
O10 Dy1 C41 155.95(9) 3_665 5_565
O10 Dy1 C41 82.02(9) . 5_565
O9 Dy1 C41 25.18(9) 5_565 5_565
O9 Dy1 C41 133.03(9) 3_665 5_565
O9 Dy1 C41 89.23(9) . 5_565
O8 Dy1 C41 89.05(9) 3_665 5_565
O8 Dy1 C41 25.22(9) 5_565 5_565
O8 Dy1 C41 132.92(9) . 5_565
C41 Dy1 C41 110.45(6) 3_665 5_565
O5 Ni1 O2 92.95(13) . .
O5 Ni1 O1 174.87(14) . .
O2 Ni1 O1 90.06(12) . .
O5 Ni1 N1 88.94(14) . .
O2 Ni1 N1 173.69(13) . .
O1 Ni1 N1 88.51(14) . .
O5 Ni1 O7 89.17(11) . .
O2 Ni1 O7 77.85(11) . .
O1 Ni1 O7 95.53(11) . .
N1 Ni1 O7 96.17(13) . .
O5 Ni1 S1 91.22(9) . .
O2 Ni1 S1 81.41(9) . .
O1 Ni1 S1 85.12(8) . .
N1 Ni1 S1 104.59(11) . .
O7 Ni1 S1 159.24(8) . .
O15 Cl1 Ni3 53.4(10) . 5_565
O15 Cl1 Ni4 52.6(10) . .
Ni3 Cl1 Ni4 80.36(6) 5_565 .
O15 Cl1 Dy2 51.9(10) . .
Ni3 Cl1 Dy2 89.96(6) 5_565 .
Ni4 Cl1 Dy2 90.01(7) . .
C12 S1 C6 103.4(2) . .
C12 S1 Ni1 93.33(16) . .
C6 S1 Ni1 93.08(15) . .
C1 O1 Ni1 118.1(3) . .
C1 O1 Ni3 118.9(3) . .
Ni1 O1 Ni3 122.94(13) . .
C43 N1 C42 114.2(9) . .
C43 N1 Ni1 115.8(6) . .
C42 N1 Ni1 111.5(6) . .
C43 N1 Dy2 109.6(6) . 3_665
C42 N1 Dy2 70.9(7) . 3_665
Ni1 N1 Dy2 126.67(16) . 3_665
O1 C1 C2 121.7(4) . .
O1 C1 C6 122.8(4) . .
C2 C1 C6 115.4(4) . .
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 . .
C37 C39A H39A 109.5 . .
C37 C39A H39B 109.5 . .
H39A C39A H39B 109.5 . .
C37 C39A H39C 109.5 . .
H39A C39A H39C 109.5 . .
H39B C39A H39C 109.5 . .
C37 C40A H40A 109.5 . .
C37 C40A H40B 109.5 . .
H40A C40A H40B 109.5 . .
C37 C40A H40C 109.5 . .
H40A C40A H40C 109.5 . .
H40B C40A H40C 109.5 . .
C37 C40B H40D 109.5 . .
C37 C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
C37 C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
C37 C39B H39D 109.5 . .
C37 C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C37 C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
O2 Ni2 O6 93.28(13) . .
O2 Ni2 O3 90.03(12) . .
O6 Ni2 O3 174.86(13) . .
O2 Ni2 N2 175.28(14) . .
O6 Ni2 N2 88.59(14) . .
O3 Ni2 N2 88.41(14) . .
O2 Ni2 O7 77.85(11) . .
O6 Ni2 O7 88.92(11) . .
O3 Ni2 O7 95.62(11) . .
N2 Ni2 O7 97.87(13) . .
O2 Ni2 S2 81.59(9) . .
O6 Ni2 S2 91.69(9) . .
O3 Ni2 S2 84.91(8) . .
N2 Ni2 S2 102.70(12) . .
O7 Ni2 S2 159.43(8) . .
C16 S2 C22 104.5(2) . .
C16 S2 Ni2 93.38(15) . .
C22 S2 Ni2 93.15(15) . .
C11 O2 Ni2 116.3(3) . .
C11 O2 Ni1 117.1(3) . .
Ni2 O2 Ni1 100.39(12) . .
C45 N2 C44 116.0(9) . .
C45 N2 Ni2 116.9(8) . .
C44 N2 Ni2 109.6(6) . .
C45 N2 Dy2 112.0(8) . .
C44 N2 Dy2 66.9(7) . .
Ni2 N2 Dy2 125.01(17) . .
C3 C2 C1 123.0(5) . .
C3 C2 S4 118.6(4) . .
C1 C2 S4 118.4(3) . .
O1 Ni3 O10 172.34(11) . 3_665
O1 Ni3 O4 93.48(12) . .
O10 Ni3 O4 89.37(11) 3_665 .
O1 Ni3 O8 91.69(11) . .
O10 Ni3 O8 80.94(10) 3_665 .
O4 Ni3 O8 96.02(11) . .
O1 Ni3 O15 95.5(3) . 3_665
O10 Ni3 O15 81.2(3) 3_665 3_665
O4 Ni3 O15 169.9(3) . 3_665
O8 Ni3 O15 79.2(3) . 3_665
O1 Ni3 S4 85.20(8) . .
O10 Ni3 S4 102.13(8) 3_665 .
O4 Ni3 S4 85.29(8) . .
O8 Ni3 S4 176.70(8) . .
O15 Ni3 S4 100.0(3) 3_665 .
O1 Ni3 Cl1 87.70(10) . 3_665
O10 Ni3 Cl1 90.28(9) 3_665 3_665
O4 Ni3 Cl1 173.46(9) . 3_665
O8 Ni3 Cl1 90.38(9) . 3_665
O15 Ni3 Cl1 13.5(3) 3_665 3_665
S4 Ni3 Cl1 88.40(6) . 3_665
C32 S3 C26 101.7(2) . .
C32 S3 Ni4 95.40(15) . .
C26 S3 Ni4 95.51(15) . .
C21 O3 Ni2 118.6(3) . .
C21 O3 Ni4 118.5(3) . .
Ni2 O3 Ni4 122.79(13) . .
C4 C3 C2 120.9(5) . .
C4 C3 H42 119.5 . .
C2 C3 H42 119.5 . .
O3 Ni4 O10 172.55(11) . .
O3 Ni4 O9 92.01(10) . .
O10 Ni4 O9 80.96(10) . .
O3 Ni4 O4 92.53(12) . .
O10 Ni4 O4 90.64(11) . .
O9 Ni4 O4 95.65(11) . .
O3 Ni4 O15 94.9(3) . .
O10 Ni4 O15 81.4(3) . .
O9 Ni4 O15 79.2(3) . .
O4 Ni4 O15 171.1(3) . .
O3 Ni4 S3 85.37(8) . .
O10 Ni4 S3 101.62(8) . .
O9 Ni4 S3 177.27(8) . .
O4 Ni4 S3 85.24(8) . .
O15 Ni4 S3 100.2(3) . .
O3 Ni4 Cl1 87.24(10) . .
O10 Ni4 Cl1 90.31(9) . .
O9 Ni4 Cl1 90.35(9) . .
O4 Ni4 Cl1 174.00(9) . .
O15 Ni4 Cl1 13.3(3) . .
S3 Ni4 Cl1 88.76(6) . .
C36 S4 C2 100.7(2) . .
C36 S4 Ni3 95.53(15) . .
C2 S4 Ni3 95.73(14) . .
C31 O4 Ni3 117.2(3) . .
C31 O4 Ni4 115.9(3) . .
Ni3 O4 Ni4 125.00(12) . .
C3 C4 C5 117.7(4) . .
C3 C4 C7 121.1(6) . .
C5 C4 C7 121.2(6) . .
C46 O5 Ni1 127.8(3) . .
C4 C5 C6 120.8(5) . .
C4 C5 H40 119.6 . .
C6 C5 H40 119.6 . .
O12 Dy2 C44 71.1(8) . .
O12 Dy2 C42 82.1(8) . 5_565
C44 Dy2 C42 100.7(5) . 5_565
O12 Dy2 O15 134.8(5) . .
C44 Dy2 O15 126.4(5) . .
C42 Dy2 O15 125.0(5) 5_565 .
O12 Dy2 N1 114.5(7) . 5_565
C44 Dy2 N1 125.5(4) . 5_565
C42 Dy2 N1 36.5(4) 5_565 5_565
O15 Dy2 N1 89.3(3) . 5_565
O12 Dy2 N2 105.1(7) . .
C44 Dy2 N2 39.8(4) . .
C42 Dy2 N2 126.1(4) 5_565 .
O15 Dy2 N2 87.5(2) . .
N1 Dy2 N2 126.03(13) 5_565 .
O12 Dy2 O14 144.9(6) . .
C44 Dy2 O14 85.4(7) . .
C42 Dy2 O14 77.0(8) 5_565 .
O15 Dy2 O14 80.1(5) . .
N1 Dy2 O14 59.2(8) 5_565 .
N2 Dy2 O14 67.2(7) . .
O12 Dy2 O13 71.7(6) . .
C44 Dy2 O13 49.3(5) . .
C42 Dy2 O13 51.5(5) 5_565 .
O15 Dy2 O13 153.1(4) . .
N1 Dy2 O13 79.7(4) 5_565 .
N2 Dy2 O13 79.6(4) . .
O14 Dy2 O13 73.2(6) . .
O12 Dy2 O8 80.2(6) . 5_565
C44 Dy2 O8 147.9(4) . 5_565
C42 Dy2 O8 89.0(3) 5_565 5_565
O15 Dy2 O8 66.7(2) . 5_565
N1 Dy2 O8 79.22(10) 5_565 5_565
N2 Dy2 O8 144.73(10) . 5_565
O14 Dy2 O8 126.7(6) . 5_565
O13 Dy2 O8 133.4(4) . 5_565
O12 Dy2 O9 73.2(5) . .
C44 Dy2 O9 90.0(3) . .
C42 Dy2 O9 148.2(4) 5_565 .
O15 Dy2 O9 66.4(2) . .
N1 Dy2 O9 144.43(10) 5_565 .
N2 Dy2 O9 80.40(10) . .
O14 Dy2 O9 134.1(7) . .
O13 Dy2 O9 133.0(4) . .
O8 Dy2 O9 67.65(9) 5_565 .
O12 Dy2 Cl1 146.5(5) . .
C44 Dy2 Cl1 122.0(4) . .
C42 Dy2 Cl1 120.5(4) 5_565 .
O15 Dy2 Cl1 11.8(2) . .
N1 Dy2 Cl1 84.01(10) 5_565 .
N2 Dy2 Cl1 82.18(10) . .
O14 Dy2 Cl1 68.3(5) . .
O13 Dy2 Cl1 141.3(3) . .
O8 Dy2 Cl1 76.13(7) 5_565 .
O9 Dy2 Cl1 76.03(7) . .
C46 O6 Ni2 128.0(3) . .
C1 C6 C5 122.1(5) . .
C1 C6 S1 119.7(3) . .
C5 C6 S1 118.1(4) . .
C41 O7 Ni1 124.0(2) . .
C41 O7 Ni2 123.6(2) . .
Ni1 O7 Ni2 96.13(11) . .
C8 C7 C10 128.6(11) . .
C8 C7 C9 91.4(13) . .
C10 C7 C9 97.7(12) . .
C8 C7 C4 111.2(8) . .
C10 C7 C4 113.7(7) . .
C9 C7 C4 107.6(9) . .
C41 O8 Ni3 111.9(2) . .
C41 O8 Dy2 131.4(2) . 3_665
Ni3 O8 Dy2 102.90(10) . 3_665
C41 O8 Dy1 96.1(2) . .
Ni3 O8 Dy1 100.97(10) . .
Dy2 O8 Dy1 109.79(10) 3_665 .
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 . .
C41 O9 Ni4 112.3(2) . .
C41 O9 Dy2 129.9(2) . .
Ni4 O9 Dy2 103.00(10) . .
C41 O9 Dy1 97.0(2) . .
Ni4 O9 Dy1 101.05(10) . .
Dy2 O9 Dy1 110.19(9) . .
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 . .
Ni4 O10 Ni3 98.87(11) . 5_565
Ni4 O10 Dy1 107.92(11) . .
Ni3 O10 Dy1 108.40(11) 5_565 .
O2 C11 C12 120.8(4) . .
O2 C11 C16 122.2(4) . .
C12 C11 C16 116.9(4) . .
C11 C12 C14 121.0(5) . .
C11 C12 S1 117.2(3) . .
C14 C12 S1 121.4(5) . .
C15 C13 C14 117.6(5) . .
C15 C13 C17 121.1(7) . .
C14 C13 C17 121.3(7) . .
C43 O14 Dy2 98.0(10) 5_565 .
C12 C14 C13 120.6(6) . .
C12 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
Cl1 O15 Ni4 114.1(11) . .
Cl1 O15 Ni3 113.1(11) . 5_565
Ni4 O15 Ni3 95.5(4) . 5_565
Cl1 O15 Dy2 116.2(12) . .
Ni4 O15 Dy2 108.1(4) . .
Ni3 O15 Dy2 107.7(4) 5_565 .
C13 C15 C16 122.5(6) . .
C13 C15 H16 118.7 . .
C16 C15 H16 118.7 . .
C15 C16 C11 121.1(6) . .
C15 C16 S2 122.1(5) . .
C11 C16 S2 116.3(3) . .
C20 C17 C18 134.5(10) . .
C20 C17 C13 112.4(9) . .
C18 C17 C13 110.3(8) . .
C20 C17 C19 84.1(12) . .
C18 C17 C19 98.2(8) . .
C13 C17 C19 107.0(8) . .
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 . .
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 . .
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 . .
O3 C21 C22 123.2(4) . .
O3 C21 C26 122.1(4) . .
C22 C21 C26 114.7(4) . .
C23 C22 C21 122.2(4) . .
C23 C22 S2 118.5(4) . .
C21 C22 S2 119.2(3) . .
C24 C23 C22 122.3(5) . .
C24 C23 H28 118.8 . .
C22 C23 H28 118.8 . .
C23 C24 C25 116.8(4) . .
C23 C24 C27 121.8(5) . .
C25 C24 C27 121.2(5) . .
C26 C25 C24 120.7(5) . .
C26 C25 H30 119.7 . .
C24 C25 H30 119.7 . .
C25 C26 C21 123.1(5) . .
C25 C26 S3 118.5(4) . .
C21 C26 S3 118.4(3) . .
C29 C27 C28 102.5(8) . .
C29 C27 C24 109.8(6) . .
C28 C27 C24 111.6(7) . .
C29 C27 C30 120.5(9) . .
C28 C27 C30 105.9(8) . .
C24 C27 C30 106.5(8) . .
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 . .
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 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O4 C31 C32 122.5(4) . .
O4 C31 C36 121.9(4) . .
C32 C31 C36 115.6(4) . .
C31 C32 C33 120.9(5) . .
C31 C32 S3 120.1(3) . .
C33 C32 S3 119.0(4) . .
C34 C33 C32 123.0(5) . .
C34 C33 H24 118.5 . .
C32 C33 H24 118.5 . .
C33 C34 C35 116.6(4) . .
C33 C34 C37 123.0(6) . .
C35 C34 C37 120.4(6) . .
C36 C35 C34 121.5(5) . .
C36 C35 H26 119.3 . .
C34 C35 H26 119.3 . .
C35 C36 C31 122.4(5) . .
C35 C36 S4 118.5(4) . .
C31 C36 S4 119.2(3) . .
C40A C37 C38 122.8(12) . .
C40A C37 C39B 65.1(13) . .
C38 C37 C39B 121.8(10) . .
C40A C37 C34 114.6(13) . .
C38 C37 C34 112.5(7) . .
C39B C37 C34 112.2(7) . .
C40A C37 C40B 38.2(13) . .
C38 C37 C40B 101.3(13) . .
C39B C37 C40B 103.3(15) . .
C34 C37 C40B 102.5(9) . .
C40A C37 C39A 112.9(14) . .
C38 C37 C39A 85.3(10) . .
C39B C37 C39A 49.5(9) . .
C34 C37 C39A 103.2(8) . .
C40B C37 C39A 148.4(13) . .
C37 C38 H48A 109.5 . .
C37 C38 H48B 109.5 . .
H48A C38 H48B 109.5 . .
C37 C38 H48C 109.5 . .
H48A C38 H48C 109.5 . .
H48B C38 H48C 109.5 . .
O7 C41 O8 121.9(3) . .
O7 C41 O9 122.4(3) . .
O8 C41 O9 115.7(3) . .
O7 C41 Dy1 172.2(3) . .
O8 C41 Dy1 58.65(17) . .
O9 C41 Dy1 57.79(17) . .
N1 C42 Dy2 72.6(7) . 3_665
N1 C43 O14 93.2(9) . 3_665
N2 C44 Dy2 73.2(6) . .
N2 C45 H22A 109.5 . .
N2 C45 H22B 109.5 . .
H22A C45 H22B 109.5 . .
N2 C45 H22C 109.5 . .
H22A C45 H22C 109.5 . .
H22B C45 H22C 109.5 . .
C49 C47 C48 117.9(5) . .
C49 C47 C46 120.9(5) . .
C48 C47 C46 121.2(5) . .
C47 C49 C50 120.7(6) . .
C47 C49 H56 119.6 . .
C50 C49 H56 119.6 . .
C51 C50 C49 122.1(6) . .
C51 C50 H57 119.0 . .
C49 C50 H57 119.0 . .
C50 C51 C52 116.5(5) . .
C50 C51 C51 122.1(3) . 10_557
C52 C51 C51 121.4(3) . 10_557
C48 C52 C51 120.5(6) . .
C48 C52 H59 119.8 . .
C51 C52 H59 119.8 . .
C47 C48 C52 122.2(6) . .
C47 C48 H60 118.9 . .
C52 C48 H60 118.9 . .
O6 C46 O5 126.2(4) . .
O6 C46 C47 117.5(4) . .
O5 C46 C47 116.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O11 2.355(5) .
Dy1 O10 2.401(3) 5_565
Dy1 O10 2.401(3) 3_665
Dy1 O10 2.401(3) .
Dy1 O9 2.569(3) 5_565
Dy1 O9 2.569(3) 3_665
Dy1 O9 2.569(3) .
Dy1 O8 2.588(3) 3_665
Dy1 O8 2.588(3) 5_565
Dy1 O8 2.588(3) .
Dy1 C41 3.013(3) 3_665
Dy1 C41 3.013(3) 5_565
Ni1 O5 2.019(3) .
Ni1 O2 2.019(3) .
Ni1 O1 2.029(3) .
Ni1 N1 2.069(4) .
Ni1 O7 2.081(3) .
Ni1 S1 2.4442(12) .
Cl1 O15 0.610(9) .
Cl1 Ni3 2.410(2) 5_565
Cl1 Ni4 2.416(2) .
Cl1 Dy2 2.674(2) .
S1 C12 1.779(5) .
S1 C6 1.794(5) .
O1 C1 1.332(5) .
O1 Ni3 2.036(3) .
N1 C43 1.451(8) .
N1 C42 1.471(18) .
N1 Dy2 2.361(4) 3_665
C1 C2 1.394(7) .
C1 C6 1.395(6) .
C10 C7 1.414(13) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C39A C37 1.69(2) .
C39A H39A 0.9800 .
C39A H39B 0.9800 .
C39A H39C 0.9800 .
C40A C37 1.31(2) .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
C40B C37 1.69(3) .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C39B C37 1.519(17) .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
Ni2 O2 2.015(3) .
Ni2 O6 2.021(3) .
Ni2 O3 2.024(3) .
Ni2 N2 2.062(4) .
Ni2 O7 2.085(3) .
Ni2 S2 2.4500(12) .
S2 C16 1.781(6) .
S2 C22 1.785(5) .
O2 C11 1.309(5) .
N2 C45 1.352(16) .
N2 C44 1.587(16) .
N2 Dy2 2.371(4) .
C2 C3 1.392(6) .
C2 S4 1.799(5) .
Ni3 O10 2.053(3) 3_665
Ni3 O4 2.077(3) .
Ni3 O8 2.084(3) .
Ni3 O15 2.104(10) 3_665
Ni3 S4 2.3599(11) .
Ni3 Cl1 2.410(2) 3_665
S3 C32 1.755(5) .
S3 C26 1.781(5) .
S3 Ni4 2.3597(11) .
O3 C21 1.306(5) .
O3 Ni4 2.040(3) .
C3 C4 1.376(8) .
C3 H42 0.9500 .
Ni4 O10 2.045(3) .
Ni4 O9 2.079(3) .
Ni4 O4 2.086(3) .
Ni4 O15 2.102(10) .
S4 C36 1.784(5) .
O4 C31 1.322(5) .
C4 C5 1.396(8) .
C4 C7 1.529(7) .
O5 C46 1.269(6) .
C5 C6 1.403(6) .
C5 H40 0.9500 .
Dy2 O12 2.267(17) .
Dy2 C44 2.279(18) .
Dy2 C42 2.338(18) 5_565
Dy2 O15 2.347(10) .
Dy2 N1 2.361(4) 5_565
Dy2 O14 2.388(17) .
Dy2 O13 2.458(14) .
Dy2 O8 2.505(3) 5_565
Dy2 O9 2.513(3) .
O6 C46 1.256(6) .
O7 C41 1.261(4) .
C7 C8 1.383(15) .
C7 C9 1.519(19) .
O8 C41 1.291(4) .
O8 Dy2 2.505(3) 3_665
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O9 C41 1.292(5) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O10 Ni3 2.053(3) 5_565
C11 C12 1.405(7) .
C11 C16 1.403(7) .
C12 C14 1.406(6) .
C13 C15 1.357(10) .
C13 C14 1.416(9) .
C13 C17 1.540(8) .
O14 C43 1.76(3) 5_565
C14 H14 0.9500 .
O15 Ni3 2.104(10) 5_565
C15 C16 1.395(7) .
C15 H16 0.9500 .
C17 C20 1.420(17) .
C17 C18 1.482(15) .
C17 C19 1.582(15) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.414(6) .
C21 C26 1.416(6) .
C22 C23 1.390(6) .
C23 C24 1.382(8) .
C23 H28 0.9500 .
C24 C25 1.417(8) .
C24 C27 1.538(7) .
C25 C26 1.387(6) .
C25 H30 0.9500 .
C27 C29 1.536(12) .
C27 C28 1.541(14) .
C27 C30 1.553(17) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.400(6) .
C31 C36 1.414(6) .
C32 C33 1.420(6) .
C33 C34 1.361(9) .
C33 H24 0.9500 .
C34 C35 1.406(8) .
C34 C37 1.549(8) .
C35 C36 1.389(6) .
C35 H26 0.9500 .
C37 C38 1.434(12) .
C38 H48A 0.9800 .
C38 H48B 0.9800 .
C38 H48C 0.9800 .
C42 Dy2 2.338(18) 3_665
C43 O14 1.76(3) 3_665
C45 H22A 0.9800 .
C45 H22B 0.9800 .
C45 H22C 0.9800 .
C47 C49 1.342(8) .
C47 C48 1.359(8) .
C47 C46 1.505(6) .
C49 C50 1.386(8) .
C49 H56 0.9500 .
C50 C51 1.362(8) .
C50 H57 0.9500 .
C51 C52 1.381(8) .
C51 C51 1.483(9) 10_557
C52 C48 1.369(8) .
C52 H59 0.9500 .
C48 H60 0.9500 .
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 -0.007 -0.004 -0.002 20727.5 2824.4
