#------------------------------------------------------------------------------
#$Date: 2021-02-26 11:41:00 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560659.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_1560659
loop_
_publ_author_name
'Zheng, Li-Mei'
'Liu, Jing-Xin'
_publ_section_title
;
 Lanthanide contraction effect on crystal structures of lanthanide
 coordination polymers with cyclohexanocucurbit[6]uril ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              45
_journal_page_last               49
_journal_paper_doi               10.1016/j.jssc.2016.10.008
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'C60 H100 Cd2 Cl8 Dy N25 O28'
_chemical_formula_weight         2290.55
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.6030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9832(14)
_cell_length_b                   21.1627(16)
_cell_length_c                   23.1800(17)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.47
_cell_volume                     8772.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46342
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.6632
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4628
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.743
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         16219
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0826P)²+18.4501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                13622
_reflns_number_total             16219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-45.cif
_cod_data_source_block           Dy
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.257557(7) 0.211150(6) 1.146953(6) 0.02402(4) Uani 1 1 d . . .
Cd1A Cd 0.77528(2) 0.43875(2) 0.891314(18) 0.07049(13) Uani 0.90 1 d P A 1
Cd1B Cd 0.8172(2) 0.43150(18) 0.9195(2) 0.0777(11) Uani 0.10 1 d P A 2
Cd2 Cd 0.778960(15) 1.062680(13) 0.856251(13) 0.04475(7) Uani 1 1 d . . .
Cl1 Cl 0.87135(9) 0.51858(9) 0.93808(8) 0.1059(5) Uani 1 1 d . . .
Cl2 Cl 0.65614(7) 0.48546(10) 0.83813(7) 0.1035(6) Uani 1 1 d . . .
Cl3 Cl 0.81991(10) 0.37416(7) 0.82193(7) 0.0955(5) Uani 1 1 d . . .
Cl5 Cl 0.80921(9) 1.13351(9) 0.78536(8) 0.1355(6) Uani 1 1 d . . .
Cl6 Cl 0.75954(8) 1.10165(8) 0.94924(6) 0.0837(4) Uani 1 1 d . . .
Cl7 Cl 0.88042(5) 0.98350(5) 0.88480(5) 0.0509(3) Uani 1 1 d . . .
Cl8 Cl 0.66290(4) 1.00704(4) 0.79903(4) 0.0385(2) Uani 1 1 d . . .
O1 O 1.42336(14) 0.14348(12) 1.50056(10) 0.0411(6) Uani 1 1 d . . .
O2 O 1.36351(13) 0.25493(10) 1.21854(9) 0.0337(6) Uani 1 1 d . . .
O3 O 1.51344(15) 0.28319(11) 1.48138(10) 0.0403(6) Uani 1 1 d . . .
O4 O 1.27313(12) 0.38823(11) 1.23078(10) 0.0364(6) Uani 1 1 d . . .
O5 O 1.28463(11) 0.14208(10) 1.23190(9) 0.0286(5) Uani 1 1 d . . .
O6 O 1.26121(13) 0.14398(11) 1.52357(9) 0.0359(6) Uani 1 1 d . . .
O7 O 1.11013(13) 0.15952(11) 1.25365(9) 0.0356(6) Uani 1 1 d . . .
O8 O 1.45255(12) 0.43356(10) 1.49025(9) 0.0321(6) Uani 1 1 d . . .
O9 O 1.09798(13) 0.41978(12) 1.24780(10) 0.0385(6) Uani 1 1 d . . .
O10 O 1.19046(12) 0.28683(9) 1.53935(9) 0.0273(5) Uani 1 1 d . . .
O11 O 1.28986(11) 0.42577(10) 1.50875(9) 0.0305(5) Uani 1 1 d . . .
O12 O 1.01553(16) 0.29977(11) 1.26515(10) 0.0432(7) Uani 1 1 d . . .
O1W O 1.28600(13) 0.11086(11) 1.11789(9) 0.0369(6) Uani 1 1 d . . .
O2W O 1.20451(15) 0.26120(12) 1.21629(11) 0.0457(6) Uani 1 1 d . . .
O3W O 1.35291(15) 0.22556(15) 1.10490(13) 0.0617(8) Uani 1 1 d . . .
O4W O 1.13997(13) 0.16134(12) 1.13539(11) 0.0389(6) Uani 1 1 d . . .
O5W O 1.24360(14) 0.31948(10) 1.12568(9) 0.0356(6) Uani 1 1 d . . .
N1 N 1.35666(14) 0.07282(12) 1.42678(11) 0.0274(6) Uani 1 1 d . . .
N2 N 1.29492(13) 0.08116(11) 1.31640(10) 0.0236(6) Uani 1 1 d . . .
N3 N 1.23394(14) 0.08196(12) 1.43809(11) 0.0268(6) Uani 1 1 d . . .
N4 N 1.45183(15) 0.12447(12) 1.41309(11) 0.0290(6) Uani 1 1 d . . .
N5 N 1.08054(13) 0.14381(12) 1.34143(10) 0.0246(6) Uani 1 1 d . . .
N6 N 1.52385(14) 0.32571(12) 1.39334(11) 0.0279(6) Uani 1 1 d . . .
N7 N 1.51552(15) 0.22127(12) 1.40030(11) 0.0306(7) Uani 1 1 d . . .
N8 N 1.37677(13) 0.48950(12) 1.40740(10) 0.0246(6) Uani 1 1 d . . .
N9 N 1.39488(13) 0.41322(12) 1.28826(10) 0.0254(6) Uani 1 1 d . . .
N10 N 1.30177(13) 0.46878(12) 1.30144(10) 0.0251(6) Uani 1 1 d . . .
N11 N 1.46603(14) 0.21013(12) 1.29000(11) 0.0268(6) Uani 1 1 d . . .
N12 N 1.08448(13) 0.44756(12) 1.33975(11) 0.0259(6) Uani 1 1 d . . .
N13 N 1.25785(13) 0.49273(12) 1.42625(10) 0.0246(6) Uani 1 1 d . . .
N14 N 1.17248(14) 0.08779(12) 1.32795(10) 0.0257(6) Uani 1 1 d . . .
N15 N 1.39859(14) 0.11615(12) 1.30301(10) 0.0254(6) Uani 1 1 d . . .
N16 N 1.14295(13) 0.13925(11) 1.45154(10) 0.0236(6) Uani 1 1 d . . .
N17 N 1.02911(14) 0.24543(11) 1.35457(10) 0.0242(6) Uani 1 1 d . . .
N18 N 1.18361(13) 0.48181(12) 1.31889(10) 0.0250(6) Uani 1 1 d . . .
N19 N 1.08997(14) 0.24057(11) 1.46532(10) 0.0238(6) Uani 1 1 d . . .
N20 N 1.46717(13) 0.42930(12) 1.39537(10) 0.0255(6) Uani 1 1 d . . .
N21 N 1.10470(13) 0.34406(11) 1.46234(10) 0.0216(6) Uani 1 1 d . . .
N22 N 1.02513(14) 0.35025(11) 1.35543(10) 0.0251(6) Uani 1 1 d . . .
N23 N 1.16714(13) 0.43977(11) 1.44541(10) 0.0232(6) Uani 1 1 d . . .
N24 N 1.45681(13) 0.31392(12) 1.28463(11) 0.0250(6) Uani 1 1 d . . .
C3 C 1.22816(16) 0.49624(15) 1.28055(13) 0.0271(7) Uani 1 1 d . . .
H3A H 1.2018 0.4813 1.2394 0.033 Uiso 1 1 calc R . .
H3B H 1.2330 0.5418 1.2786 0.033 Uiso 1 1 calc R . .
C36 C 1.02425(15) 0.25960(14) 1.41436(12) 0.0226(7) Uani 1 1 d . . .
C35 C 1.21784(16) 0.06063(14) 1.29470(13) 0.0263(7) Uani 1 1 d . . .
H35A H 1.2166 0.0150 1.2978 0.032 Uiso 1 1 calc R . .
H35B H 1.1959 0.0717 1.2518 0.032 Uiso 1 1 calc R . .
C34 C 1.03032(15) 0.33378(13) 1.41713(12) 0.0219(6) Uani 1 1 d . . .
C33 C 1.19106(16) 0.51283(13) 1.37695(12) 0.0238(7) Uani 1 1 d . . .
C31 C 1.44407(17) 0.14500(15) 1.27177(13) 0.0285(7) Uani 1 1 d . . .
H31A H 1.4169 0.1442 1.2281 0.034 Uiso 1 1 calc R . .
H31B H 1.4889 0.1198 1.2791 0.034 Uiso 1 1 calc R . .
C30 C 1.13367(15) 0.29010(13) 1.49282(12) 0.0209(6) Uani 1 1 d . . .
C29 C 1.24250(16) 0.44994(14) 1.46451(12) 0.0237(7) Uani 1 1 d . . .
C28 C 1.12060(16) 0.13334(14) 1.30301(13) 0.0251(7) Uani 1 1 d . . .
C27 C 1.10575(16) 0.17595(13) 1.48569(12) 0.0237(7) Uani 1 1 d . . .
H27A H 1.0591 0.1553 1.4827 0.028 Uiso 1 1 calc R . .
H27B H 1.1368 0.1761 1.5285 0.028 Uiso 1 1 calc R . .
C26 C 1.01547(16) 0.41336(14) 1.33011(13) 0.0275(7) Uani 1 1 d . . .
H26A H 0.9846 0.4373 1.3482 0.033 Uiso 1 1 calc R . .
H26B H 0.9888 0.4106 1.2864 0.033 Uiso 1 1 calc R . .
C25 C 1.04054(18) 0.06309(15) 1.40102(15) 0.0329(8) Uani 1 1 d . . .
H25A H 0.9997 0.0900 1.4024 0.039 Uiso 1 1 calc R . .
H25B H 1.0578 0.0390 1.4388 0.039 Uiso 1 1 calc R . .
C24 C 1.13430(16) 0.40647(13) 1.48481(12) 0.0233(7) Uani 1 1 d . . .
H24A H 1.0941 0.4320 1.4895 0.028 Uiso 1 1 calc R . .
H24B H 1.1719 0.4018 1.5250 0.028 Uiso 1 1 calc R . .
C23 C 1.31896(16) 0.42026(14) 1.26985(13) 0.0259(7) Uani 1 1 d . . .
C22 C 1.41101(17) 0.11675(14) 1.45146(13) 0.0284(7) Uani 1 1 d . . .
C21 C 1.52006(18) 0.16078(16) 1.43168(14) 0.0338(8) Uani 1 1 d . . .
H21A H 1.5591 0.1356 1.4247 0.041 Uiso 1 1 calc R . .
H21B H 1.5347 0.1686 1.4754 0.041 Uiso 1 1 calc R . .
C20 C 1.43393(16) 0.44881(14) 1.43632(13) 0.0247(7) Uani 1 1 d . . .
C19 C 1.42295(16) 0.25933(14) 1.26079(12) 0.0241(7) Uani 1 1 d . . .
C18 C 1.01601(17) 0.18399(14) 1.32497(13) 0.0282(7) Uani 1 1 d . . .
H18A H 0.9766 0.1628 1.3354 0.034 Uiso 1 1 calc R . .
H18B H 0.9985 0.1901 1.2810 0.034 Uiso 1 1 calc R . .
C17 C 1.12035(16) 0.44622(14) 1.29727(13) 0.0252(7) Uani 1 1 d . . .
C16 C 1.43444(15) 0.45897(14) 1.33531(12) 0.0227(7) Uani 1 1 d . . .
C15 C 1.51615(18) 0.55503(16) 1.36133(16) 0.0368(8) Uani 1 1 d . . .
H15A H 1.5438 0.5392 1.4019 0.044 Uiso 1 1 calc R . .
H15B H 1.5498 0.5810 1.3479 0.044 Uiso 1 1 calc R . .
C14 C 1.42948(17) 0.37406(14) 1.25517(13) 0.0265(7) Uani 1 1 d . . .
H14A H 1.4711 0.3970 1.2497 0.032 Uiso 1 1 calc R . .
H14B H 1.3936 0.3659 1.2148 0.032 Uiso 1 1 calc R . .
C13 C 1.16890(17) 0.06342(13) 1.38597(12) 0.0239(7) Uani 1 1 d . . .
C12 C 1.53367(17) 0.39096(15) 1.41448(13) 0.0294(8) Uani 1 1 d . . .
H12A H 1.5535 0.3909 1.4589 0.035 Uiso 1 1 calc R . .
H12B H 1.5708 0.4106 1.4000 0.035 Uiso 1 1 calc R . .
C11 C 1.21630(17) 0.12395(14) 1.47555(12) 0.0254(7) Uani 1 1 d . . .
C10 C 1.12635(15) 0.48164(13) 1.39496(12) 0.0229(7) Uani 1 1 d . . .
C9 C 1.51688(17) 0.27699(15) 1.42964(14) 0.0300(8) Uani 1 1 d . . .
C8 C 1.07906(18) 0.53063(15) 1.41287(14) 0.0323(8) Uani 1 1 d . . .
H8A H 1.1096 0.5525 1.4495 0.039 Uiso 1 1 calc R . .
H8B H 1.0388 0.5096 1.4223 0.039 Uiso 1 1 calc R . .
C7 C 1.10410(16) 0.10378(14) 1.39557(12) 0.0235(7) Uani 1 1 d . . .
C6 C 1.35574(16) 0.05105(14) 1.36715(12) 0.0248(7) Uani 1 1 d . . .
C5 C 1.45125(19) 0.59575(16) 1.36477(16) 0.0376(9) Uani 1 1 d . . .
H5A H 1.4547 0.5999 1.4073 0.045 Uiso 1 1 calc R . .
H5B H 1.4559 0.6377 1.3496 0.045 Uiso 1 1 calc R . .
C4 C 1.18282(18) 0.58402(14) 1.37090(15) 0.0323(8) Uani 1 1 d . . .
H4A H 1.2171 0.6004 1.3515 0.039 Uiso 1 1 calc R . .
H4B H 1.1955 0.6029 1.4113 0.039 Uiso 1 1 calc R . .
C2 C 1.3554(2) -0.02081(14) 1.36165(15) 0.0342(8) Uani 1 1 d . . .
H2A H 1.3515 -0.0325 1.3202 0.041 Uiso 1 1 calc R . .
H2B H 1.3122 -0.0378 1.3698 0.041 Uiso 1 1 calc R . .
C1 C 1.48991(17) 0.49920(15) 1.31752(14) 0.0311(8) Uani 1 1 d . . .
H1A H 1.4667 0.5148 1.2761 0.037 Uiso 1 1 calc R . .
H1B H 1.5327 0.4736 1.3184 0.037 Uiso 1 1 calc R . .
C60 C 1.02334(17) 0.29840(15) 1.31952(14) 0.0292(8) Uani 1 1 d . . .
C59 C 1.36885(16) 0.49960(14) 1.34318(12) 0.0239(7) Uani 1 1 d . . .
C58 C 1.33198(15) 0.51875(14) 1.43929(12) 0.0246(7) Uani 1 1 d . . .
H58A H 1.3273 0.5634 1.4291 0.029 Uiso 1 1 calc R . .
H58B H 1.3584 0.5153 1.4830 0.029 Uiso 1 1 calc R . .
C57 C 1.32324(16) 0.11561(13) 1.27995(12) 0.0228(6) Uani 1 1 d . . .
C56 C 1.30674(17) 0.05141(15) 1.45768(13) 0.0289(7) Uani 1 1 d . . .
H56A H 1.3304 0.0584 1.5013 0.035 Uiso 1 1 calc R . .
H56B H 1.2994 0.0063 1.4513 0.035 Uiso 1 1 calc R . .
C55 C 1.52755(16) 0.30372(14) 1.33477(13) 0.0256(7) Uani 1 1 d . . .
C54 C 1.37470(18) 0.56917(14) 1.32831(14) 0.0306(8) Uani 1 1 d . . .
H54A H 1.3663 0.5738 1.2849 0.037 Uiso 1 1 calc R . .
H54B H 1.3363 0.5930 1.3378 0.037 Uiso 1 1 calc R . .
C53 C 1.52960(16) 0.22956(15) 1.34233(13) 0.0266(7) Uani 1 1 d . . .
C52 C 1.42790(17) 0.08196(14) 1.36060(13) 0.0260(7) Uani 1 1 d . . .
C51 C 0.96851(17) 0.36420(15) 1.43729(14) 0.0314(8) Uani 1 1 d . . .
H51A H 0.9800 0.4085 1.4466 0.038 Uiso 1 1 calc R . .
H51B H 0.9211 0.3617 1.4041 0.038 Uiso 1 1 calc R . .
C50 C 1.48603(19) 0.03309(16) 1.36007(16) 0.0375(8) Uani 1 1 d . . .
H50A H 1.5330 0.0540 1.3645 0.045 Uiso 1 1 calc R . .
H50B H 1.4700 0.0110 1.3211 0.045 Uiso 1 1 calc R . .
C49 C 0.95171(17) 0.23656(16) 1.42232(15) 0.0339(8) Uani 1 1 d . . .
H49A H 0.9095 0.2509 1.3879 0.041 Uiso 1 1 calc R . .
H49B H 0.9511 0.1907 1.4224 0.041 Uiso 1 1 calc R . .
C48 C 0.96201(19) 0.33083(17) 1.49346(15) 0.0389(9) Uani 1 1 d . . .
H48A H 0.9232 0.3511 1.5055 0.047 Uiso 1 1 calc R . .
H48B H 1.0088 0.3351 1.5271 0.047 Uiso 1 1 calc R . .
C47 C 1.04601(19) 0.57866(16) 1.36172(17) 0.0408(9) Uani 1 1 d . . .
H47A H 1.0273 0.6146 1.3782 0.049 Uiso 1 1 calc R . .
H47B H 1.0040 0.5595 1.3303 0.049 Uiso 1 1 calc R . .
C46 C 1.1027(2) 0.60185(17) 1.33267(17) 0.0417(9) Uani 1 1 d . . .
H46A H 1.0907 0.5837 1.2921 0.050 Uiso 1 1 calc R . .
H46B H 1.0990 0.6474 1.3283 0.050 Uiso 1 1 calc R . .
C45 C 1.60267(19) 0.20072(18) 1.34147(18) 0.0430(10) Uani 1 1 d . . .
H45A H 1.5992 0.1550 1.3425 0.052 Uiso 1 1 calc R . .
H45B H 1.6430 0.2140 1.3778 0.052 Uiso 1 1 calc R . .
C44 C 1.59493(17) 0.32843(17) 1.32012(15) 0.0363(8) Uani 1 1 d . . .
H44A H 1.6390 0.3262 1.3565 0.044 Uiso 1 1 calc R . .
H44B H 1.5868 0.3723 1.3077 0.044 Uiso 1 1 calc R . .
C43 C 1.6077(2) 0.2898(2) 1.26907(18) 0.0520(11) Uani 1 1 d . . .
H43A H 1.5644 0.2941 1.2322 0.062 Uiso 1 1 calc R . .
H43B H 1.6506 0.3068 1.2604 0.062 Uiso 1 1 calc R . .
C42 C 1.1518(2) -0.00726(14) 1.38385(15) 0.0354(8) Uani 1 1 d . . .
H42A H 1.1901 -0.0304 1.3737 0.042 Uiso 1 1 calc R . .
H42B H 1.1523 -0.0212 1.4238 0.042 Uiso 1 1 calc R . .
C41 C 1.0126(2) 0.01772(17) 1.34644(17) 0.0460(10) Uani 1 1 d . . .
H41A H 0.9877 0.0419 1.3097 0.055 Uiso 1 1 calc R . .
H41B H 0.9761 -0.0108 1.3531 0.055 Uiso 1 1 calc R . .
C40 C 1.0756(2) -0.02128(18) 1.33641(17) 0.0472(10) Uani 1 1 d . . .
H40A H 1.0646 -0.0658 1.3381 0.057 Uiso 1 1 calc R . .
H40B H 1.0775 -0.0124 1.2959 0.057 Uiso 1 1 calc R . .
C39 C 1.4975(2) -0.01427(18) 1.41174(18) 0.0492(11) Uani 1 1 d . . .
H39A H 1.5359 -0.0442 1.4110 0.059 Uiso 1 1 calc R . .
H39B H 1.5151 0.0079 1.4506 0.059 Uiso 1 1 calc R . .
C38 C 0.9435(2) 0.26083(19) 1.48182(18) 0.0485(10) Uani 1 1 d . . .
H38A H 0.8925 0.2537 1.4805 0.058 Uiso 1 1 calc R . .
H38B H 0.9763 0.2366 1.5158 0.058 Uiso 1 1 calc R . .
C37 C 1.4276(2) -0.04963(18) 1.40731(19) 0.0496(11) Uani 1 1 d . . .
H37A H 1.4226 -0.0511 1.4476 0.060 Uiso 1 1 calc R . .
H37B H 1.4325 -0.0928 1.3950 0.060 Uiso 1 1 calc R . .
C32 C 1.6209(2) 0.2204(2) 1.2846(2) 0.0570(11) Uani 1 1 d . . .
H32A H 1.6729 0.2107 1.2910 0.068 Uiso 1 1 calc R . .
H32B H 1.5906 0.1957 1.2500 0.068 Uiso 1 1 calc R . .
O7W O 0.9585(3) 0.4005(2) 1.0269(2) 0.1261(17) Uani 1 1 d . . .
O9W O 1.38816(15) 0.32073(14) 1.50701(12) 0.0529(7) Uani 1 1 d D . .
O8W O 0.7297(6) 1.2315(3) 1.0042(4) 0.254(4) Uani 1 1 d . . .
O6W O 0.8047(7) 0.2671(4) 0.7233(4) 0.291(4) Uani 1 1 d . . .
O10W O 1.0794(3) 0.3596(2) 1.1417(2) 0.1225(17) Uani 1 1 d D . .
O11W O 1.4413(3) 0.3257(2) 1.12092(15) 0.1217(15) Uani 1 1 d . . .
O12W O 1.5706(6) 0.2705(4) 1.1028(3) 0.212(4) Uani 1 1 d . . .
O13W O 1.0014(5) 0.2641(4) 1.1536(2) 0.219(4) Uani 1 1 d D . .
O03 O 1.2628(3) 0.2847(4) 1.43001(19) 0.171(3) Uani 1 1 d D . .
N01 N 1.2651(3) 0.2731(4) 1.37873(19) 0.156(3) Uani 1 1 d D . .
O02 O 1.2071(3) 0.2558(4) 1.3411(2) 0.234(4) Uani 1 1 d D . .
O01 O 1.3239(3) 0.2797(6) 1.3703(3) 0.281(6) Uani 1 1 d D . .
Cl4A Cl 0.7529(2) 0.37971(18) 0.97730(15) 0.1048(12) Uani 0.50 1 d PU A 1
Cl4B Cl 0.7177(4) 0.3964(3) 0.9760(3) 0.0690(16) Uani 0.20 1 d PU A 2
Cl4C Cl 0.8024(7) 0.3742(6) 0.9840(5) 0.058(2) Uani 0.10 1 d PU B 3
Cl4D Cl 0.7854(4) 0.3567(4) 0.9693(3) 0.0714(18) Uani 0.20 1 d PU C 4
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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 '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
O2 Dy1 O5W 76.70(8) . .
O2 Dy1 O1W 109.76(8) . .
O5W Dy1 O1W 147.87(8) . .
O2 Dy1 O3W 69.01(9) . .
O5W Dy1 O3W 80.43(10) . .
O1W Dy1 O3W 73.38(10) . .
O2 Dy1 O5 76.01(7) . .
O5W Dy1 O5 139.28(7) . .
O1W Dy1 O5 70.92(8) . .
O3W Dy1 O5 116.34(9) . .
O2 Dy1 O10 140.11(8) . 4_565
O5W Dy1 O10 77.27(7) . 4_565
O1W Dy1 O10 79.03(7) . 4_565
O3W Dy1 O10 77.26(9) . 4_565
O5 Dy1 O10 140.38(7) . 4_565
O2 Dy1 O4W 143.42(8) . .
O5W Dy1 O4W 111.78(8) . .
O1W Dy1 O4W 82.28(9) . .
O3W Dy1 O4W 145.97(9) . .
O5 Dy1 O4W 75.87(8) . .
O10 Dy1 O4W 75.01(8) 4_565 .
O2 Dy1 O2W 78.70(9) . .
O5W Dy1 O2W 70.55(9) . .
O1W Dy1 O2W 141.07(9) . .
O3W Dy1 O2W 140.67(9) . .
O5 Dy1 O2W 74.88(8) . .
O10 Dy1 O2W 119.51(8) 4_565 .
O4W Dy1 O2W 71.73(9) . .
Cl2 Cd1A Cl1 112.11(7) . .
Cl2 Cd1A Cl3 111.37(6) . .
Cl1 Cd1A Cl3 107.61(6) . .
Cl2 Cd1A Cl4A 103.42(11) . .
Cl1 Cd1A Cl4A 106.91(10) . .
Cl3 Cd1A Cl4A 115.41(11) . .
Cl1 Cd1B Cl3 116.3(2) . .
Cl1 Cd1B Cl4B 120.9(2) . .
Cl3 Cd1B Cl4B 120.8(2) . .
Cl5 Cd2 Cl6 121.79(7) . .
Cl5 Cd2 Cl8 107.64(5) . .
Cl6 Cd2 Cl8 105.31(4) . .
Cl5 Cd2 Cl7 105.05(5) . .
Cl6 Cd2 Cl7 109.08(4) . .
Cl8 Cd2 Cl7 107.27(3) . .
Cd1B Cl1 Cd1A 19.67(12) . .
Cd1A Cl3 Cd1B 19.37(9) . .
C19 O2 Dy1 160.8(2) . .
C57 O5 Dy1 157.3(2) . .
C30 O10 Dy1 155.0(2) . 4_566
C22 N1 C56 122.5(3) . .
C22 N1 C6 112.4(3) . .
C56 N1 C6 125.1(2) . .
C57 N2 C35 120.8(2) . .
C57 N2 C6 111.0(2) . .
C35 N2 C6 125.0(2) . .
C11 N3 C56 120.2(2) . .
C11 N3 C13 112.5(2) . .
C56 N3 C13 126.1(2) . .
C22 N4 C21 121.1(2) . .
C22 N4 C52 112.5(3) . .
C21 N4 C52 125.1(3) . .
C28 N5 C18 122.3(2) . .
C28 N5 C7 112.9(2) . .
C18 N5 C7 124.3(3) . .
C9 N6 C12 122.5(3) . .
C9 N6 C55 112.2(3) . .
C12 N6 C55 125.1(3) . .
C9 N7 C21 121.6(3) . .
C9 N7 C53 112.1(3) . .
C21 N7 C53 124.3(3) . .
C20 N8 C58 121.7(2) . .
C20 N8 C59 112.6(2) . .
C58 N8 C59 125.7(2) . .
C23 N9 C14 121.4(2) . .
C23 N9 C16 112.6(2) . .
C14 N9 C16 124.8(2) . .
C23 N10 C3 120.3(2) . .
C23 N10 C59 112.2(2) . .
C3 N10 C59 124.9(2) . .
C19 N11 C53 113.1(2) . .
C19 N11 C31 120.9(2) . .
C53 N11 C31 125.8(2) . .
C17 N12 C26 121.4(2) . .
C17 N12 C10 112.7(2) . .
C26 N12 C10 125.8(3) . .
C29 N13 C58 121.4(2) . .
C29 N13 C33 112.6(2) . .
C58 N13 C33 125.7(2) . .
C28 N14 C35 121.9(2) . .
C28 N14 C13 113.0(3) . .
C35 N14 C13 124.5(2) . .
C57 N15 C31 122.7(2) . .
C57 N15 C52 112.8(3) . .
C31 N15 C52 124.4(2) . .
C11 N16 C27 121.7(2) . .
C11 N16 C7 112.6(2) . .
C27 N16 C7 124.4(2) . .
C60 N17 C36 112.4(2) . .
C60 N17 C18 119.1(2) . .
C36 N17 C18 125.5(2) . .
C17 N18 C3 121.0(2) . .
C17 N18 C33 112.8(3) . .
C3 N18 C33 125.0(2) . .
C30 N19 C27 123.4(2) . .
C30 N19 C36 112.9(2) . .
C27 N19 C36 123.6(2) . .
C20 N20 C12 121.2(2) . .
C20 N20 C16 112.5(2) . .
C12 N20 C16 125.7(3) . .
C30 N21 C24 122.3(2) . .
C30 N21 C34 111.8(2) . .
C24 N21 C34 123.5(2) . .
C60 N22 C34 112.8(2) . .
C60 N22 C26 121.3(2) . .
C34 N22 C26 125.7(2) . .
C29 N23 C24 119.8(2) . .
C29 N23 C10 112.3(2) . .
C24 N23 C10 125.0(2) . .
C19 N24 C14 120.8(2) . .
C19 N24 C55 112.5(2) . .
C14 N24 C55 126.0(2) . .
N10 C3 N18 114.1(2) . .
N17 C36 N19 113.9(2) . .
N17 C36 C49 113.4(2) . .
N19 C36 C49 112.0(2) . .
N17 C36 C34 102.6(2) . .
N19 C36 C34 102.2(2) . .
C49 C36 C34 111.7(2) . .
N2 C35 N14 114.0(2) . .
N22 C34 N21 113.7(2) . .
N22 C34 C51 113.2(2) . .
N21 C34 C51 111.7(2) . .
N22 C34 C36 102.8(2) . .
N21 C34 C36 102.5(2) . .
C51 C34 C36 112.1(2) . .
N13 C33 N18 112.4(2) . .
N13 C33 C4 113.5(2) . .
N18 C33 C4 112.7(2) . .
N13 C33 C10 102.8(2) . .
N18 C33 C10 102.3(2) . .
C4 C33 C10 112.1(3) . .
N15 C31 N11 114.6(3) . .
O10 C30 N19 125.4(3) . .
O10 C30 N21 125.4(3) . .
N19 C30 N21 109.2(2) . .
O11 C29 N23 126.9(3) . .
O11 C29 N13 124.3(3) . .
N23 C29 N13 108.8(2) . .
O7 C28 N14 125.8(3) . .
O7 C28 N5 125.6(3) . .
N14 C28 N5 108.6(2) . .
N19 C27 N16 114.5(2) . .
N22 C26 N12 114.5(2) . .
C7 C25 C41 110.5(3) . .
N23 C24 N21 114.2(2) . .
O4 C23 N10 125.0(3) . .
O4 C23 N9 125.6(3) . .
N10 C23 N9 109.4(2) . .
O1 C22 N1 126.0(3) . .
O1 C22 N4 125.2(3) . .
N1 C22 N4 108.8(3) . .
N4 C21 N7 114.9(2) . .
O8 C20 N20 126.0(3) . .
O8 C20 N8 125.1(3) . .
N20 C20 N8 108.9(2) . .
O2 C19 N24 125.3(3) . .
O2 C19 N11 125.5(3) . .
N24 C19 N11 109.2(2) . .
N5 C18 N17 114.2(2) . .
O9 C17 N18 125.9(3) . .
O9 C17 N12 125.8(3) . .
N18 C17 N12 108.2(2) . .
N20 C16 N9 111.9(2) . .
N20 C16 C1 112.9(2) . .
N9 C16 C1 113.5(2) . .
N20 C16 C59 103.0(2) . .
N9 C16 C59 102.7(2) . .
C1 C16 C59 112.0(2) . .
C5 C15 C1 112.5(3) . .
N9 C14 N24 114.3(2) . .
N3 C13 N14 112.2(2) . .
N3 C13 C42 113.6(2) . .
N14 C13 C42 113.0(2) . .
N3 C13 C7 102.8(2) . .
N14 C13 C7 102.6(2) . .
C42 C13 C7 111.6(3) . .
N20 C12 N6 115.5(2) . .
O6 C11 N16 126.5(3) . .
O6 C11 N3 124.0(3) . .
N16 C11 N3 109.5(2) . .
N12 C10 N23 112.9(2) . .
N12 C10 C8 112.4(2) . .
N23 C10 C8 113.4(2) . .
N12 C10 C33 102.7(2) . .
N23 C10 C33 102.4(2) . .
C8 C10 C33 111.9(2) . .
O3 C9 N7 125.7(3) . .
O3 C9 N6 124.6(3) . .
N7 C9 N6 109.7(3) . .
C10 C8 C47 111.6(3) . .
N5 C7 N16 112.5(2) . .
N5 C7 C25 112.2(2) . .
N16 C7 C25 113.2(3) . .
N5 C7 C13 102.9(2) . .
N16 C7 C13 102.6(2) . .
C25 C7 C13 112.6(2) . .
N1 C6 N2 112.1(2) . .
N1 C6 C2 113.2(3) . .
N2 C6 C2 112.4(2) . .
N1 C6 C52 103.2(2) . .
N2 C6 C52 102.5(2) . .
C2 C6 C52 112.7(3) . .
C54 C5 C15 113.5(3) . .
C33 C4 C46 110.5(3) . .
C6 C2 C37 111.0(3) . .
C16 C1 C15 110.8(3) . .
O12 C60 N17 126.3(3) . .
O12 C60 N22 125.3(3) . .
N17 C60 N22 108.3(3) . .
N8 C59 N10 112.1(2) . .
N8 C59 C54 112.4(2) . .
N10 C59 C54 113.1(2) . .
N8 C59 C16 102.9(2) . .
N10 C59 C16 103.1(2) . .
C54 C59 C16 112.4(3) . .
N8 C58 N13 115.5(2) . .
O5 C57 N15 125.4(3) . .
O5 C57 N2 124.3(3) . .
N15 C57 N2 110.3(2) . .
N1 C56 N3 114.9(2) . .
N6 C55 N24 111.9(2) . .
N6 C55 C44 113.9(2) . .
N24 C55 C44 112.8(3) . .
N6 C55 C53 102.8(2) . .
N24 C55 C53 102.5(2) . .
C44 C55 C53 112.0(3) . .
C5 C54 C59 111.1(2) . .
N11 C53 N7 112.0(3) . .
N11 C53 C45 112.4(3) . .
N7 C53 C45 114.3(3) . .
N11 C53 C55 101.9(2) . .
N7 C53 C55 102.5(2) . .
C45 C53 C55 112.7(3) . .
N15 C52 N4 112.0(2) . .
N15 C52 C50 112.8(3) . .
N4 C52 C50 113.8(2) . .
N15 C52 C6 102.6(2) . .
N4 C52 C6 102.4(2) . .
C50 C52 C6 112.2(3) . .
C48 C51 C34 110.7(3) . .
C52 C50 C39 110.8(3) . .
C38 C49 C36 111.7(3) . .
C51 C48 C38 112.3(3) . .
C8 C47 C46 112.9(3) . .
C4 C46 C47 112.1(3) . .
C53 C45 C32 111.9(3) . .
C55 C44 C43 110.7(3) . .
C32 C43 C44 113.1(3) . .
C40 C42 C13 110.7(3) . .
C25 C41 C40 113.0(3) . .
C42 C40 C41 112.7(3) . .
C37 C39 C50 112.7(3) . .
C48 C38 C49 113.5(3) . .
C39 C37 C2 114.3(3) . .
C43 C32 C45 113.7(4) . .
O01 N01 O02 125.9(6) . .
O01 N01 O03 118.0(5) . .
O02 N01 O03 116.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.328(2) .
Dy1 O5W 2.341(2) .
Dy1 O1W 2.344(2) .
Dy1 O3W 2.346(3) .
Dy1 O5 2.366(2) .
Dy1 O10 2.3903(19) 4_565
Dy1 O4W 2.401(2) .
Dy1 O2W 2.409(3) .
Cd1A Cl2 2.3960(15) .
Cd1A Cl1 2.4553(16) .
Cd1A Cl3 2.4673(19) .
Cd1A Cl4A 2.507(4) .
Cd1B Cl1 2.084(4) .
Cd1B Cl3 2.583(4) .
Cd1B Cl4B 2.736(9) .
Cd2 Cl5 2.4309(17) .
Cd2 Cl6 2.4486(14) .
Cd2 Cl8 2.4574(8) .
Cd2 Cl7 2.4699(10) .
O1 C22 1.221(4) .
O2 C19 1.224(3) .
O3 C9 1.230(4) .
O4 C23 1.228(3) .
O5 C57 1.243(3) .
O6 C11 1.228(3) .
O7 C28 1.226(4) .
O8 C20 1.223(3) .
O9 C17 1.217(4) .
O10 C30 1.245(3) .
O10 Dy1 2.3903(19) 4_566
O11 C29 1.226(3) .
O12 C60 1.219(4) .
N1 C22 1.364(4) .
N1 C56 1.439(4) .
N1 C6 1.452(4) .
N2 C57 1.356(4) .
N2 C35 1.445(4) .
N2 C6 1.487(3) .
N3 C11 1.360(4) .
N3 C56 1.454(4) .
N3 C13 1.462(3) .
N4 C22 1.371(4) .
N4 C21 1.442(4) .
N4 C52 1.458(4) .
N5 C28 1.369(4) .
N5 C18 1.434(4) .
N5 C7 1.455(4) .
N6 C9 1.365(4) .
N6 C12 1.456(4) .
N6 C55 1.459(4) .
N7 C9 1.357(4) .
N7 C21 1.460(4) .
N7 C53 1.466(4) .
N8 C20 1.371(4) .
N8 C58 1.440(4) .
N8 C59 1.461(4) .
N9 C23 1.367(4) .
N9 C14 1.430(4) .
N9 C16 1.463(4) .
N10 C23 1.363(4) .
N10 C3 1.439(4) .
N10 C59 1.468(3) .
N11 C19 1.357(4) .
N11 C53 1.454(4) .
N11 C31 1.461(4) .
N12 C17 1.373(4) .
N12 C26 1.447(4) .
N12 C10 1.452(4) .
N13 C29 1.366(4) .
N13 C58 1.446(4) .
N13 C33 1.457(3) .
N14 C28 1.361(4) .
N14 C35 1.453(4) .
N14 C13 1.463(4) .
N15 C57 1.349(4) .
N15 C31 1.436(4) .
N15 C52 1.455(4) .
N16 C11 1.354(4) .
N16 C27 1.450(4) .
N16 C7 1.466(3) .
N17 C60 1.367(4) .
N17 C36 1.451(4) .
N17 C18 1.452(4) .
N18 C17 1.363(4) .
N18 C3 1.450(4) .
N18 C33 1.461(4) .
N19 C30 1.356(4) .
N19 C27 1.445(4) .
N19 C36 1.458(3) .
N20 C20 1.368(4) .
N20 C12 1.440(4) .
N20 C16 1.462(3) .
N21 C30 1.358(4) .
N21 C24 1.461(4) .
N21 C34 1.465(3) .
N22 C60 1.371(4) .
N22 C34 1.443(4) .
N22 C26 1.445(4) .
N23 C29 1.365(4) .
N23 C24 1.450(4) .
N23 C10 1.464(3) .
N24 C19 1.347(4) .
N24 C14 1.455(4) .
N24 C55 1.467(3) .
C36 C49 1.529(4) .
C36 C34 1.574(4) .
C34 C51 1.542(4) .
C33 C4 1.516(4) .
C33 C10 1.569(4) .
C25 C7 1.522(4) .
C25 C41 1.534(5) .
C16 C1 1.515(4) .
C16 C59 1.573(4) .
C15 C5 1.527(5) .
C15 C1 1.528(5) .
C13 C42 1.528(4) .
C13 C7 1.573(4) .
C10 C8 1.518(4) .
C8 C47 1.527(5) .
C6 C2 1.526(4) .
C6 C52 1.571(4) .
C5 C54 1.522(4) .
C4 C46 1.529(5) .
C2 C37 1.548(5) .
C59 C54 1.525(4) .
C55 C44 1.522(5) .
C55 C53 1.578(4) .
C53 C45 1.522(5) .
C52 C50 1.515(4) .
C51 C48 1.522(5) .
C50 C39 1.520(5) .
C49 C38 1.528(5) .
C48 C38 1.525(5) .
C47 C46 1.529(6) .
C45 C32 1.529(6) .
C44 C43 1.523(5) .
C43 C32 1.512(6) .
C42 C40 1.523(5) .
C41 C40 1.534(6) .
C39 C37 1.497(6) .
O03 N01 1.229(6) .
N01 O01 1.204(6) .
N01 O02 1.210(6) .
