#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:49:15 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042291.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_7042291
loop_
_publ_author_name
'Oyarzabal, Itziar'
'Rodríguez-Diéguez, Antonio'
'Barquín, Montserrat'
'Seco, José M'
'Colacio, Enrique'
_publ_section_title
;
 The effect of the disposition of coordinated oxygen atoms on the
 magnitude of the energy barrier for magnetization reversal in a family of
 linear trinuclear Zn-Dy-Zn complexes with a square-antiprism DyO8
 coordination sphere.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4278
_journal_page_last               4286
_journal_paper_doi               10.1039/c7dt00138j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C41 H44 Br4 Dy I3 N4 O12 Zn2'
_chemical_formula_weight         1778.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-12-22 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.881(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9193(3)
_cell_length_b                   25.4989(3)
_cell_length_c                   15.6761(3)
_cell_measurement_reflns_used    21459
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1680
_cell_measurement_theta_min      1.7340
_cell_volume                     5319.21(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         1.597
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3356
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.041
_refine_diff_density_min         -4.678
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+89.6879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10629
_reflns_number_total             12209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00138j2.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
'Adding full bibliography for 7042287--7042292.cif.'
_cod_original_cell_volume        5319.21(18)
_cod_database_code               7042291
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1A Zn 0.48196(6) 0.66606(3) 0.24889(6) 0.01592(16) Uani 1 1 d . .
Zn1B Zn 0.01657(6) 0.77796(3) 0.05882(5) 0.01215(15) Uani 1 1 d . .
Br1A Br 0.18189(6) 0.49950(3) 0.38380(6) 0.02598(17) Uani 1 1 d . .
Br1B Br -0.01811(6) 0.51750(3) -0.12378(5) 0.02231(16) Uani 1 1 d . .
Br2A Br 0.77721(5) 0.88947(3) 0.25595(6) 0.02209(16) Uani 1 1 d . .
Br2B Br 0.11739(8) 1.05191(3) 0.13522(7) 0.0373(2) Uani 1 1 d . .
Dy1 Dy 0.28035(2) 0.75814(2) 0.17127(2) 0.01275(8) Uani 1 1 d . .
I1A I 0.58474(4) 0.68126(2) 0.42866(4) 0.02820(12) Uani 1 1 d . .
I1B I -0.02177(4) 0.81009(2) -0.10961(3) 0.01831(10) Uani 1 1 d . .
I1C I 0.29399(5) 0.43417(2) -0.00919(5) 0.03924(15) Uani 1 1 d . .
C1A C 0.2296(5) 0.6990(3) 0.3334(5) 0.0190(14) Uani 1 1 d . .
H1A H 0.2052 0.7019 0.3783 0.023 Uiso 1 1 calc R U
C2A C 0.2422(5) 0.6462(3) 0.3055(5) 0.0162(13) Uani 1 1 d . .
C3A C 0.2911(5) 0.6346(3) 0.2495(5) 0.0153(13) Uani 1 1 d . .
C4A C 0.3044(5) 0.5813(3) 0.2320(5) 0.0162(13) Uani 1 1 d . .
C5A C 0.2700(5) 0.5416(3) 0.2702(5) 0.0196(14) Uani 1 1 d . .
H5A H 0.2792 0.5067 0.2588 0.024 Uiso 1 1 calc R U
C6A C 0.2212(5) 0.5541(3) 0.3259(5) 0.0195(14) Uani 1 1 d . .
C7A C 0.2059(5) 0.6052(3) 0.3425(5) 0.0173(14) Uani 1 1 d . .
H7A H 0.1718 0.6131 0.3781 0.021 Uiso 1 1 calc R U
C8A C 0.3565(5) 0.5688(3) 0.1715(5) 0.0185(14) Uani 1 1 d . .
H8A1 H 0.3492 0.5317 0.1565 0.022 Uiso 1 1 calc R U
H8A2 H 0.3237 0.5880 0.1117 0.022 Uiso 1 1 calc R U
C9A C 0.5169(6) 0.5485(3) 0.3029(6) 0.0279(17) Uani 1 1 d . .
H9A1 H 0.5109 0.5126 0.2824 0.042 Uiso 1 1 calc R U
H9A2 H 0.4862 0.5527 0.3447 0.042 Uiso 1 1 calc R U
H9A3 H 0.5866 0.5578 0.3363 0.042 Uiso 1 1 calc R U
C10A C 0.5104(6) 0.5731(3) 0.1518(6) 0.0256(16) Uani 1 1 d . .
H10A H 0.4717 0.5461 0.1063 0.031 Uiso 1 1 calc R U
H10B H 0.5787 0.5604 0.1873 0.031 Uiso 1 1 calc R U
C11A C 0.5105(6) 0.6225(3) 0.0981(6) 0.0222(15) Uani 1 1 d . .
H11A H 0.5444 0.6157 0.0590 0.027 Uiso 1 1 calc R U
H11B H 0.4419 0.6327 0.0561 0.027 Uiso 1 1 calc R U
C12A C 0.6706(5) 0.6546(3) 0.2256(6) 0.0253(16) Uani 1 1 d . .
H12A H 0.7003 0.6453 0.1846 0.038 Uiso 1 1 calc R U
H12B H 0.6780 0.6259 0.2680 0.038 Uiso 1 1 calc R U
H12C H 0.7037 0.6851 0.2623 0.038 Uiso 1 1 calc R U
C13A C 0.5529(6) 0.7148(3) 0.1112(5) 0.0205(15) Uani 1 1 d . .
H13A H 0.4846 0.7176 0.0607 0.025 Uiso 1 1 calc R U
H13B H 0.5974 0.7127 0.0815 0.025 Uiso 1 1 calc R U
C14A C 0.5780(5) 0.7634(3) 0.1728(5) 0.0190(14) Uani 1 1 d . .
C15A C 0.5137(5) 0.7759(3) 0.2131(5) 0.0161(13) Uani 1 1 d . .
C16A C 0.5307(5) 0.8223(3) 0.2688(5) 0.0182(14) Uani 1 1 d . .
C17A C 0.6111(5) 0.8555(3) 0.2818(5) 0.0192(14) Uani 1 1 d . .
H17A H 0.6234 0.8858 0.3185 0.023 Uiso 1 1 calc R U
C18A C 0.6717(5) 0.8427(3) 0.2398(5) 0.0180(14) Uani 1 1 d . .
C19A C 0.6561(5) 0.7972(3) 0.1859(5) 0.0174(14) Uani 1 1 d . .
H19A H 0.6983 0.7894 0.1585 0.021 Uiso 1 1 calc R U
C20A C 0.4686(6) 0.8367(3) 0.3137(5) 0.0222(15) Uani 1 1 d . .
H20A H 0.4943 0.8618 0.3620 0.027 Uiso 1 1 calc R U
N1A N 0.4664(5) 0.5826(2) 0.2195(5) 0.0192(12) Uani 1 1 d . .
N2A N 0.5628(4) 0.6660(2) 0.1668(5) 0.0190(12) Uani 1 1 d . .
O1A O 0.2480(4) 0.74046(19) 0.3037(4) 0.0187(10) Uani 1 1 d . .
O2A O 0.3295(3) 0.67168(18) 0.2161(3) 0.0137(9) Uani 1 1 d . .
O3A O 0.4402(4) 0.74329(19) 0.2009(4) 0.0173(10) Uani 1 1 d . .
O4A O 0.3844(4) 0.8190(2) 0.2942(4) 0.0203(11) Uani 1 1 d . .
C1B C 0.2193(5) 0.6819(3) -0.0176(5) 0.0181(14) Uani 1 1 d . .
H1B H 0.2382 0.6681 -0.0620 0.022 Uiso 1 1 calc R U
C2B C 0.1416(5) 0.6540(3) -0.0057(5) 0.0158(13) Uani 1 1 d . .
C3B C 0.0936(5) 0.6748(3) 0.0471(5) 0.0141(13) Uani 1 1 d . .
C4B C 0.0117(5) 0.6473(3) 0.0474(5) 0.0149(13) Uani 1 1 d . .
C5B C -0.0212(5) 0.6006(3) -0.0031(5) 0.0173(14) Uani 1 1 d . .
H5B H -0.0761 0.5829 -0.0040 0.021 Uiso 1 1 calc R U
C6B C 0.0297(5) 0.5805(3) -0.0525(5) 0.0180(14) Uani 1 1 d . .
C7B C 0.1082(5) 0.6062(3) -0.0551(5) 0.0166(14) Uani 1 1 d . .
H7B H 0.1398 0.5923 -0.0894 0.020 Uiso 1 1 calc R U
C8B C -0.0425(5) 0.6710(3) 0.0985(5) 0.0158(13) Uani 1 1 d . .
H8B1 H -0.0914 0.6460 0.0988 0.019 Uiso 1 1 calc R U
H8B2 H 0.0053 0.6780 0.1644 0.019 Uiso 1 1 calc R U
C9B C -0.1728(5) 0.7091(3) -0.0465(5) 0.0176(14) Uani 1 1 d . .
H9B1 H -0.2190 0.6834 -0.0445 0.026 Uiso 1 1 calc R U
H9B2 H -0.1410 0.6957 -0.0832 0.026 Uiso 1 1 calc R U
H9B3 H -0.2087 0.7406 -0.0757 0.026 Uiso 1 1 calc R U
C10B C -0.1451(5) 0.7430(3) 0.1078(5) 0.0161(13) Uani 1 1 d . .
H10C H -0.1608 0.7151 0.1409 0.019 Uiso 1 1 calc R U
H10D H -0.2076 0.7597 0.0643 0.019 Uiso 1 1 calc R U
C11B C -0.0769(5) 0.7832(3) 0.1804(5) 0.0164(13) Uani 1 1 d . .
H11C H -0.1130 0.7998 0.2113 0.020 Uiso 1 1 calc R U
H11D H -0.0188 0.7655 0.2293 0.020 Uiso 1 1 calc R U
C12B C -0.1286(5) 0.8558(3) 0.0651(5) 0.0175(14) Uani 1 1 d . .
H12D H -0.1724 0.8343 0.0126 0.026 Uiso 1 1 calc R U
H12E H -0.1034 0.8841 0.0416 0.026 Uiso 1 1 calc R U
H12F H -0.1652 0.8698 0.0970 0.026 Uiso 1 1 calc R U
C13B C 0.0304(5) 0.8584(3) 0.2105(5) 0.0160(13) Uani 1 1 d . .
H13C H 0.0777 0.8368 0.2621 0.019 Uiso 1 1 calc R U
H13D H -0.0054 0.8799 0.2360 0.019 Uiso 1 1 calc R U
C14B C 0.0872(5) 0.8933(3) 0.1746(5) 0.0167(13) Uani 1 1 d . .
C15B C 0.1527(5) 0.8686(3) 0.1451(5) 0.0138(13) Uani 1 1 d . .
C16B C 0.2118(6) 0.9001(3) 0.1143(5) 0.0185(14) Uani 1 1 d . .
C17B C 0.2019(6) 0.9553(3) 0.1122(5) 0.0242(16) Uani 1 1 d . .
H17B H 0.2394 0.9762 0.0917 0.029 Uiso 1 1 calc R U
C18B C 0.1358(6) 0.9778(3) 0.1410(5) 0.0223(15) Uani 1 1 d . .
C19B C 0.0793(6) 0.9474(3) 0.1731(5) 0.0212(15) Uani 1 1 d . .
H19B H 0.0363 0.9635 0.1934 0.025 Uiso 1 1 calc R U
C20B C 0.2813(6) 0.8776(3) 0.0832(5) 0.0216(15) Uani 1 1 d . .
H20B H 0.3109 0.9007 0.0576 0.026 Uiso 1 1 calc R U
N1B N -0.0949(4) 0.7207(2) 0.0528(4) 0.0142(11) Uani 1 1 d . .
N2B N -0.0429(4) 0.8237(2) 0.1337(4) 0.0146(11) Uani 1 1 d . .
O1B O 0.2635(4) 0.7220(2) 0.0243(4) 0.0193(10) Uani 1 1 d . .
O2B O 0.1227(3) 0.71949(18) 0.0954(3) 0.0146(9) Uani 1 1 d . .
O3B O 0.1570(3) 0.81696(18) 0.1454(3) 0.0147(9) Uani 1 1 d . .
O4B O 0.3051(4) 0.8317(2) 0.0870(4) 0.0205(11) Uani 1 1 d . .
O1M O 0.3008(5) 0.5623(3) -0.0681(5) 0.0390(15) Uani 1 1 d . .
C1M C 0.3465(5) 0.5557(2) -0.1175(5) 0.0149(13) Uani 1 1 d . .
H1M1 H 0.3460 0.5878 -0.1496 0.022 Uiso 1 1 calc R U
H1M2 H 0.3139 0.5287 -0.1639 0.022 Uiso 1 1 calc R U
H1M3 H 0.4147 0.5456 -0.0767 0.022 Uiso 1 1 calc R U
O1W O 0.4819(12) 0.9226(7) 0.0394(13) 0.140(7) Uani 1 1 d . .
O2W O 0.5691(12) 0.5524(8) 0.5460(12) 0.150(6) Uani 1 1 d . .
O3W O 0.5701(12) 0.4578(7) 0.4519(15) 0.152(7) 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 0.0033 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 '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
O2A Zn1A O3A 74.62(18) . .
O2A Zn1A N2A 134.5(2) . .
O3A Zn1A N2A 86.6(2) . .
O2A Zn1A N1A 90.9(2) . .
O3A Zn1A N1A 149.2(2) . .
N2A Zn1A N1A 84.6(2) . .
O2A Zn1A I1A 107.67(13) . .
O3A Zn1A I1A 100.71(14) . .
N2A Zn1A I1A 116.47(17) . .
N1A Zn1A I1A 109.65(17) . .
O2A Zn1A Dy1 38.56(12) . .
O3A Zn1A Dy1 36.17(13) . .
N2A Zn1A Dy1 114.55(17) . .
N1A Zn1A Dy1 125.52(16) . .
I1A Zn1A Dy1 105.62(3) . .
O2B Zn1B N2B 135.1(2) . .
O2B Zn1B O3B 75.69(18) . .
N2B Zn1B O3B 85.9(2) . .
O2B Zn1B N1B 90.2(2) . .
N2B Zn1B N1B 83.7(2) . .
O3B Zn1B N1B 147.2(2) . .
O2B Zn1B I1B 107.62(14) . .
N2B Zn1B I1B 116.13(16) . .
O3B Zn1B I1B 101.60(13) . .
N1B Zn1B I1B 110.93(15) . .
O2B Zn1B Dy1 38.51(13) . .
N2B Zn1B Dy1 116.92(15) . .
O3B Zn1B Dy1 37.70(12) . .
N1B Zn1B Dy1 125.38(15) . .
I1B Zn1B Dy1 103.74(3) . .
O3A Dy1 O3B 148.18(17) . .
O3A Dy1 O2B 140.31(17) . .
O3B Dy1 O2B 68.66(16) . .
O3A Dy1 O2A 67.55(17) . .
O3B Dy1 O2A 143.19(17) . .
O2B Dy1 O2A 81.99(16) . .
O3A Dy1 O1A 113.79(18) . .
O3B Dy1 O1A 79.20(17) . .
O2B Dy1 O1A 78.95(17) . .
O2A Dy1 O1A 73.61(16) . .
O3A Dy1 O1B 76.87(18) . .
O3B Dy1 O1B 111.13(17) . .
O2B Dy1 O1B 72.64(17) . .
O2A Dy1 O1B 78.88(17) . .
O1A Dy1 O1B 142.70(17) . .
O3A Dy1 O4A 72.79(17) . .
O3B Dy1 O4A 83.93(17) . .
O2B Dy1 O4A 144.96(17) . .
O2A Dy1 O4A 111.51(17) . .
O1A Dy1 O4A 74.67(17) . .
O1B Dy1 O4A 140.17(17) . .
O3A Dy1 O4B 80.43(18) . .
O3B Dy1 O4B 72.56(17) . .
O2B Dy1 O4B 114.77(17) . .
O2A Dy1 O4B 142.61(17) . .
O1A Dy1 O4B 139.97(17) . .
O1B Dy1 O4B 75.37(17) . .
O4A Dy1 O4B 74.66(18) . .
O3A Dy1 Zn1B 164.29(13) . .
O3B Dy1 Zn1B 35.62(12) . .
O2B Dy1 Zn1B 33.50(11) . .
O2A Dy1 Zn1B 114.33(12) . .
O1A Dy1 Zn1B 80.98(12) . .
O1B Dy1 Zn1B 88.08(12) . .
O4A Dy1 Zn1B 118.27(12) . .
O4B Dy1 Zn1B 91.54(12) . .
O3A Dy1 Zn1A 33.49(13) . .
O3B Dy1 Zn1A 171.36(12) . .
O2B Dy1 Zn1A 113.46(11) . .
O2A Dy1 Zn1A 34.15(12) . .
O1A Dy1 Zn1A 92.88(12) . .
O1B Dy1 Zn1A 77.28(12) . .
O4A Dy1 Zn1A 90.70(12) . .
O4B Dy1 Zn1A 112.57(12) . .
Zn1B Dy1 Zn1A 146.95(2) . .
O1A C1A C2A 126.7(7) . .
C3A C2A C7A 120.3(6) . .
C3A C2A C1A 123.9(6) . .
C7A C2A C1A 115.7(6) . .
O2A C3A C2A 122.4(6) . .
O2A C3A C4A 118.9(6) . .
C2A C3A C4A 118.7(6) . .
C5A C4A C3A 120.3(7) . .
C5A C4A C8A 121.0(6) . .
C3A C4A C8A 118.7(6) . .
C4A C5A C6A 120.0(7) . .
C7A C6A C5A 120.9(7) . .
C7A C6A Br1A 119.6(6) . .
C5A C6A Br1A 119.4(5) . .
C6A C7A C2A 119.7(7) . .
N1A C8A C4A 113.1(6) . .
N1A C10A C11A 111.7(6) . .
N2A C11A C10A 110.3(6) . .
N2A C13A C14A 112.3(6) . .
C19A C14A C15A 119.4(7) . .
C19A C14A C13A 123.5(7) . .
C15A C14A C13A 116.9(6) . .
O3A C15A C14A 119.0(6) . .
O3A C15A C16A 121.3(6) . .
C14A C15A C16A 119.8(6) . .
C17A C16A C15A 119.5(7) . .
C17A C16A C20A 118.1(7) . .
C15A C16A C20A 122.3(7) . .
C18A C17A C16A 119.4(7) . .
C17A C18A C19A 121.5(7) . .
C17A C18A Br2A 118.1(6) . .
C19A C18A Br2A 120.4(5) . .
C14A C19A C18A 120.4(7) . .
O4A C20A C16A 126.3(7) . .
C9A N1A C10A 108.9(6) . .
C9A N1A C8A 108.2(6) . .
C10A N1A C8A 109.6(6) . .
C9A N1A Zn1A 115.5(5) . .
C10A N1A Zn1A 105.7(4) . .
C8A N1A Zn1A 108.8(4) . .
C12A N2A C13A 108.8(6) . .
C12A N2A C11A 111.6(6) . .
C13A N2A C11A 108.5(6) . .
C12A N2A Zn1A 112.3(5) . .
C13A N2A Zn1A 115.0(4) . .
C11A N2A Zn1A 100.5(4) . .
C1A O1A Dy1 131.2(5) . .
C3A O2A Zn1A 117.9(4) . .
C3A O2A Dy1 131.2(4) . .
Zn1A O2A Dy1 107.29(19) . .
C15A O3A Zn1A 116.5(4) . .
C15A O3A Dy1 131.2(4) . .
Zn1A O3A Dy1 110.3(2) . .
C20A O4A Dy1 130.3(5) . .
O1B C1B C2B 127.5(7) . .
C7B C2B C3B 119.8(6) . .
C7B C2B C1B 117.4(6) . .
C3B C2B C1B 122.5(6) . .
O2B C3B C4B 118.9(6) . .
O2B C3B C2B 122.2(6) . .
C4B C3B C2B 118.9(6) . .
C5B C4B C3B 120.4(6) . .
C5B C4B C8B 120.8(6) . .
C3B C4B C8B 118.7(6) . .
C4B C5B C6B 119.2(6) . .
C7B C6B C5B 121.9(6) . .
C7B C6B Br1B 119.4(5) . .
C5B C6B Br1B 118.7(5) . .
C6B C7B C2B 119.8(6) . .
N1B C8B C4B 112.2(6) . .
N1B C10B C11B 110.4(5) . .
N2B C11B C10B 111.2(6) . .
N2B C13B C14B 112.4(5) . .
C19B C14B C15B 120.5(7) . .
C19B C14B C13B 122.6(7) . .
C15B C14B C13B 116.8(6) . .
O3B C15B C14B 119.1(6) . .
O3B C15B C16B 121.7(6) . .
C14B C15B C16B 119.1(6) . .
C17B C16B C15B 119.5(7) . .
C17B C16B C20B 118.1(7) . .
C15B C16B C20B 122.4(6) . .
C18B C17B C16B 119.3(7) . .
C17B C18B C19B 121.6(7) . .
C17B C18B Br2B 120.4(6) . .
C19B C18B Br2B 118.0(6) . .
C14B C19B C18B 119.9(7) . .
O4B C20B C16B 127.0(7) . .
C10B N1B C8B 109.7(5) . .
C10B N1B C9B 108.8(5) . .
C8B N1B C9B 108.9(5) . .
C10B N1B Zn1B 107.0(4) . .
C8B N1B Zn1B 108.9(4) . .
C9B N1B Zn1B 113.4(4) . .
C11B N2B C12B 111.5(5) . .
C11B N2B C13B 107.7(5) . .
C12B N2B C13B 109.4(5) . .
C11B N2B Zn1B 102.3(4) . .
C12B N2B Zn1B 109.9(4) . .
C13B N2B Zn1B 115.8(4) . .
C1B O1B Dy1 129.2(5) . .
C3B O2B Zn1B 116.8(4) . .
C3B O2B Dy1 130.6(4) . .
Zn1B O2B Dy1 107.99(19) . .
C15B O3B Zn1B 115.3(4) . .
C15B O3B Dy1 134.1(4) . .
Zn1B O3B Dy1 106.68(19) . .
C20B O4B Dy1 131.3(5) . .
O3W O1W O2W 105.5(18) 2_655 4_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A O2A 2.098(5) .
Zn1A O3A 2.100(5) .
Zn1A N2A 2.124(6) .
Zn1A N1A 2.169(6) .
Zn1A I1A 2.5564(10) .
Zn1A Dy1 3.5679(8) .
Zn1B O2B 2.058(5) .
Zn1B N2B 2.115(6) .
Zn1B O3B 2.156(5) .
Zn1B N1B 2.182(6) .
Zn1B I1B 2.5698(9) .
Zn1B Dy1 3.5465(8) .
Br1A C6A 1.895(7) .
Br1B C6B 1.901(7) .
Br2A C18A 1.898(7) .
Br2B C18B 1.905(7) .
Dy1 O3A 2.246(5) .
Dy1 O3B 2.264(5) .
Dy1 O2B 2.322(5) .
Dy1 O2A 2.329(5) .
Dy1 O1A 2.378(5) .
Dy1 O1B 2.387(5) .
Dy1 O4A 2.414(5) .
Dy1 O4B 2.416(5) .
C1A O1A 1.234(9) .
C1A C2A 1.455(10) .
C2A C3A 1.403(10) .
C2A C7A 1.416(10) .
C3A O2A 1.330(8) .
C3A C4A 1.418(9) .
C4A C5A 1.387(10) .
C4A C8A 1.508(10) .
C5A C6A 1.402(10) .
C6A C7A 1.369(10) .
C8A N1A 1.505(9) .
C9A N1A 1.463(10) .
C10A N1A 1.498(10) .
C10A C11A 1.516(11) .
C11A N2A 1.498(9) .
C12A N2A 1.477(9) .
C13A N2A 1.488(9) .
C13A C14A 1.511(10) .
C14A C19A 1.389(10) .
C14A C15A 1.402(10) .
C15A O3A 1.320(8) .
C15A C16A 1.424(10) .
C16A C17A 1.405(10) .
C16A C20A 1.442(10) .
C17A C18A 1.376(10) .
C18A C19A 1.391(10) .
C20A O4A 1.236(9) .
C1B O1B 1.232(9) .
C1B C2B 1.443(10) .
C2B C7B 1.409(9) .
C2B C3B 1.419(10) .
C3B O2B 1.328(8) .
C3B C4B 1.411(10) .
C4B C5B 1.393(10) .
C4B C8B 1.498(9) .
C5B C6B 1.404(10) .
C6B C7B 1.359(10) .
C8B N1B 1.492(8) .
C9B N1B 1.492(9) .
C10B N1B 1.488(8) .
C10B C11B 1.527(9) .
C11B N2B 1.482(9) .
C12B N2B 1.489(9) .
C13B N2B 1.495(8) .
C13B C14B 1.503(10) .
C14B C19B 1.384(10) .
C14B C15B 1.406(10) .
C15B O3B 1.318(8) .
C15B C16B 1.429(10) .
C16B C17B 1.414(10) .
C16B C20B 1.449(11) .
C17B C18B 1.381(12) .
C18B C19B 1.396(11) .
C20B O4B 1.215(9) .
O1M C1M 1.253(10) .
O1W O3W 1.23(2) 2_655
O1W O2W 1.41(2) 4_575
O2W O1W 1.41(2) 4_576
O3W O1W 1.23(2) 2_645
