#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:03:37 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/46/7124677.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_7124677
loop_
_publ_author_name
'Al Hareri, M.'
'Gavey, E. L.'
'Regier, J.'
'Ras Ali, Z.'
'Carlos, L. D.'
'Ferreira, R. A. S.'
'Pilkington, M.'
_publ_section_title
;
 Encapsulation of a [Dy(OH2)8](3+) cation: magneto-optical and theoretical
 studies of a caged, emissive SMM.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11335
_journal_page_last               11338
_journal_paper_doi               10.1039/c6cc03578g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         '3(C14 H20 O5), Dy H16 O8, 3(Cl O4)'
_chemical_formula_sum            'C42 H76 Cl3 Dy O35'
_chemical_formula_weight         1409.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   calc
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-22 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                89.940(10)
_cell_angle_beta                 85.741(10)
_cell_angle_gamma                86.594(11)
_cell_formula_units_Z            2
_cell_length_a                   12.741(3)
_cell_length_b                   13.235(4)
_cell_length_c                   17.923(4)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.31
_cell_measurement_theta_min      2.30
_cell_volume                     3008.6(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80643
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         1.541
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         4.509
_refine_diff_density_min         -2.577
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         14436
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0838P)²+28.6356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13382
_reflns_number_total             14436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc03578g2.cif
_cod_data_source_block           EG5124_0m
_cod_original_cell_volume        3008.7(13)
_cod_database_code               7124677
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.5714
_shelx_estimated_absorpt_t_max   0.7465
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.88918(2) 0.78266(2) 0.24726(2) 0.01372(9) Uani 1 1 d . .
Cl1 Cl 0.07349(12) 0.12572(11) 0.25971(8) 0.0238(3) Uani 1 1 d . .
Cl2 Cl 0.20045(12) 0.67510(11) 0.04485(8) 0.0242(3) Uani 1 1 d . .
Cl3 Cl 0.20772(14) 0.7042(2) 0.39148(11) 0.0481(5) Uani 1 1 d . .
O1 O 0.7524(3) 0.8344(3) 0.3342(2) 0.0230(9) Uani 1 1 d D .
O2 O 0.9620(3) 0.9024(3) 0.3257(2) 0.0210(8) Uani 1 1 d D .
O3 O 0.9145(4) 0.9291(4) 0.1743(2) 0.0281(10) Uani 1 1 d D .
O4 O 0.7444(3) 0.8123(3) 0.1721(2) 0.0230(9) Uani 1 1 d D .
O5 O 0.9404(4) 0.6912(4) 0.1360(2) 0.0266(9) Uani 1 1 d D .
O6 O 1.0781(3) 0.7693(5) 0.2268(3) 0.0339(12) Uani 1 1 d D .
O7 O 0.9448(3) 0.6905(4) 0.3497(3) 0.0259(9) Uani 1 1 d D .
O8 O 0.7965(4) 0.6310(3) 0.2554(3) 0.0270(9) Uani 1 1 d D .
O9 O 0.7576(5) 0.8202(5) 0.4977(3) 0.0540(12) Uani 1 1 d . .
O10 O 0.8577(4) 0.9981(4) 0.4442(3) 0.0330(11) Uani 1 1 d . .
O11 O 0.6831(4) 1.0755(4) 0.3676(3) 0.0323(11) Uani 1 1 d . .
O12 O 0.5618(4) 0.9226(4) 0.3069(3) 0.0281(10) Uani 1 1 d . .
O13 O 0.5701(5) 0.8256(5) 0.4451(4) 0.0540(12) Uani 1 1 d . .
O14 O 0.6762(4) 0.9941(3) 0.0765(3) 0.0354(12) Uani 1 1 d . .
O15 O 0.8823(3) 0.9327(3) 0.0280(2) 0.0216(8) Uani 1 1 d . .
O16 O 0.8349(4) 0.7228(3) 0.0125(2) 0.0241(9) Uani 1 1 d . .
O17 O 0.6439(4) 0.6664(3) 0.0987(3) 0.0264(9) Uani 1 1 d . .
O18 O 0.5456(4) 0.8569(3) 0.0940(3) 0.0294(10) Uani 1 1 d . .
O19 O 0.6000(6) 0.5615(9) 0.3215(4) 0.088(2) Uani 1 1 d . .
O20 O 0.7234(6) 0.5889(9) 0.4358(4) 0.088(2) Uani 1 1 d . .
O21 O 0.9314(6) 0.4914(5) 0.3682(4) 0.061(2) Uani 1 1 d . .
O22 O 0.9102(4) 0.4495(4) 0.2128(3) 0.0384(12) Uani 1 1 d . .
O23 O 0.6961(4) 0.4283(5) 0.2316(3) 0.0443(14) Uani 1 1 d . .
O24 O -0.0061(5) 0.1139(4) 0.2066(3) 0.0406(13) Uani 1 1 d . .
O25 O 0.0214(4) 0.1604(5) 0.3294(3) 0.0423(13) Uani 1 1 d . .
O26 O 0.1295(4) 0.0299(4) 0.2708(4) 0.0446(14) Uani 1 1 d . .
O27 O 0.1449(4) 0.1993(4) 0.2315(3) 0.0371(12) Uani 1 1 d . .
O28 O 0.1403(5) 0.6968(7) -0.0176(3) 0.065(2) Uani 1 1 d . .
O29 O 0.1493(5) 0.5997(4) 0.0906(4) 0.0474(15) Uani 1 1 d . .
O30 O 0.2009(5) 0.7654(4) 0.0901(3) 0.0371(12) Uani 1 1 d . .
O31 O 0.3051(4) 0.6406(5) 0.0204(3) 0.0464(15) Uani 1 1 d . .
O32 O 0.1900(5) 0.6046(7) 0.3539(4) 0.0671(10) Uani 1 1 d . .
O33 O 0.1108(5) 0.7261(7) 0.4352(4) 0.0671(10) Uani 1 1 d . .
O34 O 0.2913(5) 0.6832(7) 0.4387(4) 0.0671(10) Uani 1 1 d . .
O35 O 0.2337(5) 0.7700(7) 0.3359(4) 0.0671(10) Uani 1 1 d . .
C1 C 0.5759(7) 0.7888(5) 0.5164(4) 0.0372(17) Uani 1 1 d . .
C2 C 0.4899(8) 0.7486(6) 0.5577(5) 0.046(2) Uani 1 1 d . .
H2 H 0.4240 0.7494 0.5385 0.055 Uiso 1 1 calc R U
C3 C 0.5053(10) 0.7077(7) 0.6275(6) 0.066(3) Uani 1 1 d . .
H3 H 0.4490 0.6809 0.6553 0.079 Uiso 1 1 calc R U
C4 C 0.6015(12) 0.7061(7) 0.6563(5) 0.073(4) Uani 1 1 d . .
H4 H 0.6097 0.6785 0.7034 0.087 Uiso 1 1 calc R U
C5 C 0.6881(10) 0.7455(7) 0.6161(5) 0.061(3) Uani 1 1 d . .
H5 H 0.7531 0.7445 0.6365 0.073 Uiso 1 1 calc R U
C6 C 0.6764(8) 0.7866(6) 0.5448(4) 0.045(2) Uani 1 1 d . .
C7 C 0.8642(7) 0.8448(7) 0.5159(5) 0.0452(10) Uani 1 1 d . .
H7A H 0.9165 0.8179 0.4778 0.054 Uiso 1 1 calc R U
H7B H 0.8804 0.8160 0.5638 0.054 Uiso 1 1 calc R U
C8 C 0.8639(7) 0.9574(7) 0.5187(5) 0.0452(10) Uani 1 1 d . .
H8A H 0.8041 0.9841 0.5508 0.054 Uiso 1 1 calc R U
H8B H 0.9278 0.9776 0.5393 0.054 Uiso 1 1 calc R U
C9 C 0.8245(7) 1.1033(7) 0.4412(5) 0.0452(10) Uani 1 1 d . .
H9A H 0.8843 1.1442 0.4464 0.054 Uiso 1 1 calc R U
H9B H 0.7721 1.1200 0.4820 0.054 Uiso 1 1 calc R U
C10 C 0.7787(7) 1.1259(7) 0.3679(5) 0.0452(10) Uani 1 1 d . .
H10A H 0.7648 1.1983 0.3624 0.054 Uiso 1 1 calc R U
H10B H 0.8276 1.1019 0.3268 0.054 Uiso 1 1 calc R U
C11 C 0.6378(6) 1.0825(6) 0.2974(4) 0.0327(15) Uani 1 1 d . .
H11A H 0.6850 1.0498 0.2585 0.039 Uiso 1 1 calc R U
H11B H 0.6243 1.1528 0.2838 0.039 Uiso 1 1 calc R U
C12 C 0.5365(5) 1.0300(5) 0.3066(4) 0.0299(14) Uani 1 1 d . .
H12A H 0.4976 1.0508 0.3531 0.036 Uiso 1 1 calc R U
H12B H 0.4931 1.0476 0.2657 0.036 Uiso 1 1 calc R U
C13 C 0.4789(7) 0.8655(7) 0.3378(5) 0.046(2) Uani 1 1 d . .
H13A H 0.4899 0.7964 0.3196 0.055 Uiso 1 1 calc R U
H13B H 0.4128 0.8933 0.3206 0.055 Uiso 1 1 calc R U
C14 C 0.4703(6) 0.8643(8) 0.4222(5) 0.049(2) Uani 1 1 d . .
H14A H 0.4539 0.9322 0.4417 0.059 Uiso 1 1 calc R U
H14B H 0.4150 0.8215 0.4406 0.059 Uiso 1 1 calc R U
C15 C 0.5040(5) 0.9522(5) 0.1120(4) 0.0242(12) Uani 1 1 d . .
C16 C 0.4016(5) 0.9763(6) 0.1386(4) 0.0308(14) Uani 1 1 d . .
H16 H 0.3545 0.9259 0.1474 0.037 Uiso 1 1 calc R U
C17 C 0.3694(6) 1.0783(6) 0.1524(4) 0.0378(17) Uani 1 1 d . .
H17 H 0.3005 1.0951 0.1711 0.045 Uiso 1 1 calc R U
C18 C 0.4379(6) 1.1538(6) 0.1388(4) 0.0371(17) Uani 1 1 d . .
H18 H 0.4150 1.2211 0.1474 0.045 Uiso 1 1 calc R U
C19 C 0.5418(6) 1.1291(5) 0.1120(5) 0.0361(16) Uani 1 1 d . .
H19 H 0.5886 1.1796 0.1026 0.043 Uiso 1 1 calc R U
C20 C 0.5746(5) 1.0280(5) 0.0995(4) 0.0273(13) Uani 1 1 d . .
C21 C 0.7441(5) 1.0627(5) 0.0387(4) 0.0276(13) Uani 1 1 d . .
H21A H 0.7824 1.0981 0.0744 0.033 Uiso 1 1 calc R U
H21B H 0.7033 1.1124 0.0112 0.033 Uiso 1 1 calc R U
C22 C 0.8188(5) 1.0022(5) -0.0136(4) 0.0280(13) Uani 1 1 d . .
H22A H 0.7799 0.9651 -0.0480 0.034 Uiso 1 1 calc R U
H22B H 0.8636 1.0468 -0.0426 0.034 Uiso 1 1 calc R U
C23 C 0.9448(5) 0.8595(5) -0.0165(4) 0.0268(13) Uani 1 1 d . .
H23A H 0.9981 0.8283 0.0135 0.032 Uiso 1 1 calc R U
H23B H 0.9810 0.8937 -0.0579 0.032 Uiso 1 1 calc R U
C24 C 0.8829(6) 0.7774(5) -0.0475(3) 0.0285(14) Uani 1 1 d . .
H24A H 0.8293 0.8073 -0.0778 0.034 Uiso 1 1 calc R U
H24B H 0.9296 0.7320 -0.0790 0.034 Uiso 1 1 calc R U
C25 C 0.7675(6) 0.6481(5) -0.0131(4) 0.0339(15) Uani 1 1 d . .
H25A H 0.8090 0.5976 -0.0437 0.041 Uiso 1 1 calc R U
H25B H 0.7148 0.6802 -0.0431 0.041 Uiso 1 1 calc R U
C26 C 0.7145(6) 0.5985(5) 0.0548(4) 0.0309(14) Uani 1 1 d . .
H26A H 0.6759 0.5427 0.0383 0.037 Uiso 1 1 calc R U
H26B H 0.7683 0.5708 0.0859 0.037 Uiso 1 1 calc R U
C27 C 0.5434(6) 0.6846(5) 0.0688(5) 0.0337(16) Uani 1 1 d . .
H27A H 0.5032 0.6248 0.0750 0.040 Uiso 1 1 calc R U
H27B H 0.5530 0.6992 0.0158 0.040 Uiso 1 1 calc R U
C28 C 0.4848(5) 0.7721(5) 0.1088(4) 0.0309(14) Uani 1 1 d . .
H28A H 0.4153 0.7837 0.0906 0.037 Uiso 1 1 calc R U
H28B H 0.4769 0.7593 0.1622 0.037 Uiso 1 1 calc R U
C29 C 0.5954(6) 0.4558(6) 0.2167(4) 0.0302(14) Uani 1 1 d . .
C30 C 0.5434(6) 0.4217(5) 0.1570(4) 0.0335(15) Uani 1 1 d . .
H30 H 0.5781 0.3771 0.1221 0.040 Uiso 1 1 calc R U
C31 C 0.4385(7) 0.4549(7) 0.1501(5) 0.046(2) Uani 1 1 d . .
H31 H 0.4038 0.4321 0.1100 0.055 Uiso 1 1 calc R U
C32 C 0.3857(7) 0.5202(7) 0.2009(5) 0.0429(18) Uani 1 1 d . .
H32 H 0.3155 0.5405 0.1961 0.051 Uiso 1 1 calc R U
C33 C 0.4384(7) 0.5558(7) 0.2601(5) 0.050(2) Uani 1 1 d . .
H33 H 0.4034 0.6006 0.2948 0.060 Uiso 1 1 calc R U
C34 C 0.5413(6) 0.5250(7) 0.2672(5) 0.044(2) Uani 1 1 d . .
C35 C 0.5586(9) 0.5647(10) 0.3952(6) 0.0687(16) Uani 1 1 d . .
H35A H 0.5069 0.5140 0.4021 0.082 Uiso 1 1 calc R U
H35B H 0.5222 0.6304 0.4048 0.082 Uiso 1 1 calc R U
C36 C 0.6383(9) 0.5471(10) 0.4510(7) 0.0687(16) Uani 1 1 d . .
H36A H 0.6080 0.5717 0.4994 0.082 Uiso 1 1 calc R U
H36B H 0.6538 0.4748 0.4554 0.082 Uiso 1 1 calc R U
C37 C 0.8139(9) 0.5461(9) 0.4762(6) 0.0687(16) Uani 1 1 d . .
H37A H 0.8597 0.6005 0.4840 0.082 Uiso 1 1 calc R U
H37B H 0.7864 0.5245 0.5252 0.082 Uiso 1 1 calc R U
C38 C 0.8787(9) 0.4615(10) 0.4417(6) 0.0687(16) Uani 1 1 d . .
H38A H 0.8348 0.4056 0.4341 0.082 Uiso 1 1 calc R U
H38B H 0.9318 0.4389 0.4751 0.082 Uiso 1 1 calc R U
C39 C 1.0028(8) 0.4205(6) 0.3279(6) 0.0514(12) Uani 1 1 d . .
H39A H 0.9787 0.3527 0.3349 0.062 Uiso 1 1 calc R U
H39B H 1.0721 0.4219 0.3468 0.062 Uiso 1 1 calc R U
C40 C 1.0097(8) 0.4462(6) 0.2454(6) 0.0514(12) Uani 1 1 d . .
H40A H 1.0398 0.5115 0.2388 0.062 Uiso 1 1 calc R U
H40B H 1.0573 0.3963 0.2188 0.062 Uiso 1 1 calc R U
C41 C 0.8670(7) 0.3529(6) 0.2098(6) 0.0514(12) Uani 1 1 d . .
H41A H 0.8605 0.3236 0.2594 0.062 Uiso 1 1 calc R U
H41B H 0.9128 0.3076 0.1777 0.062 Uiso 1 1 calc R U
C42 C 0.7608(7) 0.3670(6) 0.1795(6) 0.0514(12) Uani 1 1 d . .
H42A H 0.7665 0.3997 0.1311 0.062 Uiso 1 1 calc R U
H42B H 0.7308 0.3020 0.1737 0.062 Uiso 1 1 calc R U
H10W H 0.761(7) 0.827(8) 0.3869(16) 0.062 Uiso 1 1 d D U
H20W H 1.025(5) 0.938(6) 0.312(5) 0.062 Uiso 1 1 d D U
H21W H 0.927(6) 0.937(6) 0.369(4) 0.062 Uiso 1 1 d D U
H30W H 0.902(8) 0.936(6) 0.1224(18) 0.062 Uiso 1 1 d D U
H31W H 0.938(8) 0.993(4) 0.191(4) 0.062 Uiso 1 1 d D U
H40W H 0.720(7) 0.875(3) 0.151(5) 0.062 Uiso 1 1 d D U
H41W H 0.696(6) 0.762(5) 0.159(5) 0.062 Uiso 1 1 d D U
H50W H 0.899(6) 0.697(8) 0.093(3) 0.062 Uiso 1 1 d D U
H60W H 1.133(5) 0.765(8) 0.262(3) 0.062 Uiso 1 1 d D U
H61W H 1.114(6) 0.768(8) 0.1773(19) 0.062 Uiso 1 1 d D U
H70W H 0.993(6) 0.712(7) 0.385(4) 0.062 Uiso 1 1 d D U
H80W H 0.744(6) 0.616(8) 0.294(4) 0.062 Uiso 1 1 d D U
H81W H 0.805(8) 0.561(3) 0.239(6) 0.062 Uiso 1 1 d D U
H71W H 0.935(8) 0.620(6) 0.360(6) 0.062 Uiso 1 1 d D U
H11W H 0.684(4) 0.869(7) 0.331(5) 0.062 Uiso 1 1 d D U
H51W H 1.011(3) 0.670(8) 0.119(4) 0.062 Uiso 1 1 d D U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Dy1 O7 81.65(16)
O1 Dy1 O3 103.17(17)
O7 Dy1 O3 144.70(16)
O1 Dy1 O5 146.80(16)
O7 Dy1 O5 109.43(17)
O3 Dy1 O5 85.79(17)
O1 Dy1 O4 77.13(16)
O7 Dy1 O4 142.95(16)
O3 Dy1 O4 70.59(16)
O5 Dy1 O4 75.95(15)
O1 Dy1 O8 80.55(16)
O7 Dy1 O8 72.01(16)
O3 Dy1 O8 143.18(16)
O5 Dy1 O8 73.92(17)
O4 Dy1 O8 74.79(16)
O1 Dy1 O2 74.73(15)
O7 Dy1 O2 74.35(16)
O3 Dy1 O2 73.39(15)
O5 Dy1 O2 137.92(16)
O4 Dy1 O2 126.99(15)
O8 Dy1 O2 140.57(16)
O1 Dy1 O6 142.81(16)
O7 Dy1 O6 75.81(17)
O3 Dy1 O6 80.43(19)
O5 Dy1 O6 69.77(17)
O4 Dy1 O6 136.26(16)
O8 Dy1 O6 118.71(18)
O2 Dy1 O6 70.94(16)
O25 Cl1 O27 109.7(3)
O25 Cl1 O26 109.4(4)
O27 Cl1 O26 110.5(3)
O25 Cl1 O24 108.4(4)
O27 Cl1 O24 109.2(3)
O26 Cl1 O24 109.8(3)
O31 Cl2 O28 110.4(4)
O31 Cl2 O30 110.5(3)
O28 Cl2 O30 109.0(4)
O31 Cl2 O29 110.9(4)
O28 Cl2 O29 108.8(5)
O30 Cl2 O29 107.2(3)
O35 Cl3 O34 112.5(4)
O35 Cl3 O33 117.2(5)
O34 Cl3 O33 110.4(4)
O35 Cl3 O32 106.6(5)
O34 Cl3 O32 105.9(5)
O33 Cl3 O32 103.1(5)
C6 O9 C7 128.7(7)
C9 O10 C8 115.0(6)
C10 O11 C11 112.6(6)
C13 O12 C12 113.9(6)
C1 O13 C14 119.0(7)
C20 O14 C21 118.7(5)
C23 O15 C22 114.5(5)
C24 O16 C25 112.1(5)
C26 O17 C27 113.9(5)
C15 O18 C28 120.1(5)
C34 O19 C35 119.4(8)
C36 O20 C37 114.5(10)
C39 O21 C38 119.5(8)
C41 O22 C40 113.0(6)
C29 O23 C42 119.5(6)
O13 C1 C2 123.0(8)
O13 C1 C6 115.9(7)
C2 C1 C6 121.0(8)
C3 C2 C1 118.7(10)
C4 C3 C2 121.2(10)
C3 C4 C5 121.0(9)
C4 C5 C6 119.8(11)
O9 C6 C5 124.8(9)
O9 C6 C1 116.7(7)
C5 C6 C1 118.4(9)
O9 C7 C8 106.4(7)
O10 C8 C7 109.7(7)
O10 C9 C10 109.6(7)
O11 C10 C9 107.5(7)
O11 C11 C12 106.4(6)
O12 C12 C11 108.1(5)
O12 C13 C14 113.4(6)
O13 C14 C13 107.0(7)
O18 C15 C16 125.5(6)
O18 C15 C20 114.2(5)
C16 C15 C20 120.3(6)
C15 C16 C17 119.0(7)
C18 C17 C16 121.1(7)
C17 C18 C19 119.8(7)
C20 C19 C18 119.3(7)
O14 C20 C19 124.5(6)
O14 C20 C15 114.9(6)
C19 C20 C15 120.5(6)
O14 C21 C22 107.3(5)
O15 C22 C21 109.6(5)
O15 C23 C24 114.1(5)
O16 C24 C23 109.3(5)
O16 C25 C26 108.3(5)
O17 C26 C25 113.3(5)
O17 C27 C28 109.5(5)
O18 C28 C27 106.3(6)
O23 C29 C30 125.9(7)
O23 C29 C34 115.5(6)
C30 C29 C34 118.6(7)
C29 C30 C31 119.3(7)
C32 C31 C30 121.4(8)
C31 C32 C33 119.3(8)
C34 C33 C32 120.0(8)
C33 C34 O19 123.2(8)
C33 C34 C29 121.3(7)
O19 C34 C29 115.4(8)
O19 C35 C36 114.3(10)
O20 C36 C35 114.6(10)
C38 C37 O20 118.1(10)
C37 C38 O21 111.2(9)
O21 C39 C40 110.0(7)
O22 C40 C39 113.8(8)
O22 C41 C42 108.1(6)
O23 C42 C41 107.0(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Dy1 O1 2.321(4)
Dy1 O7 2.333(4)
Dy1 O3 2.362(5)
Dy1 O5 2.364(4)
Dy1 O4 2.378(4)
Dy1 O8 2.388(5)
Dy1 O2 2.392(4)
Dy1 O6 2.404(4)
Cl1 O25 1.434(5)
Cl1 O27 1.438(5)
Cl1 O26 1.439(5)
Cl1 O24 1.457(5)
Cl2 O31 1.421(5)
Cl2 O28 1.423(6)
Cl2 O30 1.446(5)
Cl2 O29 1.446(6)
Cl3 O35 1.357(8)
Cl3 O34 1.422(7)
Cl3 O33 1.427(8)
Cl3 O32 1.517(9)
O9 C6 1.379(11)
O9 C7 1.475(10)
O10 C9 1.433(11)
O10 C8 1.445(10)
O11 C10 1.424(10)
O11 C11 1.424(9)
O12 C13 1.415(9)
O12 C12 1.439(8)
O13 C1 1.373(9)
O13 C14 1.430(11)
O14 C20 1.379(8)
O14 C21 1.428(8)
O15 C23 1.424(8)
O15 C22 1.435(7)
O16 C24 1.417(8)
O16 C25 1.444(8)
O17 C26 1.427(8)
O17 C27 1.431(8)
O18 C15 1.368(8)
O18 C28 1.414(8)
O19 C34 1.376(11)
O19 C35 1.384(13)
O20 C36 1.257(13)
O20 C37 1.490(14)
O21 C39 1.426(12)
O21 C38 1.498(13)
O22 C41 1.425(10)
O22 C40 1.434(10)
O23 C29 1.358(9)
O23 C42 1.421(11)
C1 C2 1.407(11)
C1 C6 1.411(13)
C2 C3 1.386(14)
C3 C4 1.365(19)
C4 C5 1.399(17)
C5 C6 1.403(11)
C7 C8 1.492(13)
C9 C10 1.499(12)
C11 C12 1.499(10)
C13 C14 1.508(13)
C15 C16 1.374(9)
C15 C20 1.394(9)
C16 C17 1.404(11)
C17 C18 1.376(12)
C18 C19 1.394(11)
C19 C20 1.391(9)
C21 C22 1.484(10)
C23 C24 1.509(10)
C25 C26 1.516(11)
C27 C28 1.494(10)
C29 C30 1.389(10)
C29 C34 1.402(10)
C30 C31 1.396(12)
C31 C32 1.368(13)
C32 C33 1.394(12)
C33 C34 1.364(13)
C35 C36 1.487(14)
C37 C38 1.461(18)
C39 C40 1.513(14)
C41 C42 1.497(12)
