#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:02:34 +0200 (jue 06 de ago de 2020) $
#$Revision: 254987 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/46/7704662.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_7704662
loop_
_publ_author_name
'Orts-Arroyo, Marta'
'Castro, Isabel'
'Lloret, Francesc'
'Martínez-Lillo, José'
_publ_section_title
;
 Field-induced slow relaxation of magnetisation in two one-dimensional
 homometallic dysprosium(iii) complexes based on alpha- and beta-amino
 acids.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9155
_journal_page_last               9163
_journal_paper_doi               10.1039/d0dt01126f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         C12H38N6O16Dy2,6(ClO4),5(H2O)
_chemical_formula_sum            'C12 H48 Cl6 Dy2 N6 O45'
_chemical_formula_weight         1534.26
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-05-15 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.431(2)
_cell_angle_beta                 102.599(2)
_cell_angle_gamma                106.044(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3988(6)
_cell_length_b                   13.9723(7)
_cell_length_c                   15.4694(8)
_cell_measurement_reflns_used    126319
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.25
_cell_volume                     2271.5(2)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  DIAMOND
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 'PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            126319
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.579
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1512
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   0.78
_exptl_transmission_factor_min   0.54
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         12739
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0154P)²+3.5251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10433
_reflns_number_total             12739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01126f1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7704662--7704663.cif.'
_cod_original_formula_sum        'C12 H48 N6 O45 Cl6 Dy2'
_cod_database_code               7704662
_shelx_shelxl_version_number     2017/1
_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.
;
_exptl_absorpt_special_details
'SADABS (version 2.03) was used for absorption correction. R(int) was 0.1170 before and 0.0583 after correction. The ratio of minimum to maximum apparent transmission was 0.8728'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.65206(2) 0.13538(2) 0.63698(2) 0.00726(3) Uani 1 1 d . . . . .
Dy2 Dy 0.85674(2) 0.36947(2) 0.86210(2) 0.00814(3) Uani 1 1 d . . . . .
O1 O 0.80413(17) 0.06022(13) 0.72023(11) 0.0125(3) Uani 1 1 d . . . . .
O2 O 0.85933(17) 0.21574(13) 0.79660(12) 0.0139(4) Uani 1 1 d . . . . .
O3 O 0.83004(16) 0.25320(13) 0.61701(11) 0.0112(3) Uani 1 1 d . . . . .
O4 O 0.90353(16) 0.39387(13) 0.72492(11) 0.0117(3) Uani 1 1 d . . . . .
O5 O 0.63134(16) 0.28800(12) 0.69012(12) 0.0109(3) Uani 1 1 d . . . . .
O6 O 0.69893(16) 0.43535(13) 0.78439(11) 0.0121(3) Uani 1 1 d . . . . .
O7 O 0.58988(17) 0.10454(13) 0.77033(11) 0.0119(3) Uani 1 1 d . . . . .
O8 O 0.67193(17) 0.24896(13) 0.87309(12) 0.0126(3) Uani 1 1 d . . . . .
O9 O 0.53886(16) -0.03291(13) 0.59955(11) 0.0118(3) Uani 1 1 d . . . . .
O10 O 0.42236(17) -0.17586(13) 0.50284(11) 0.0124(3) Uani 1 1 d . . . . .
O11 O 0.96057(17) 0.54233(13) 0.90095(12) 0.0139(4) Uani 1 1 d . . . . .
O12 O 1.05471(18) 0.68351(13) 1.00505(12) 0.0146(4) Uani 1 1 d . . . . .
O13 O 1.18591(18) 0.16896(14) 0.28276(12) 0.0154(4) Uani 1 1 d . . . . .
O14 O 1.29193(19) 0.17326(18) 0.43231(14) 0.0267(5) Uani 1 1 d . . . . .
O15 O 1.1458(2) 0.26310(15) 0.40220(15) 0.0262(5) Uani 1 1 d . . . . .
O16 O 1.07623(19) 0.08491(14) 0.37934(13) 0.0191(4) Uani 1 1 d . . . . .
O17 O 1.35651(19) 0.23452(16) 0.75077(14) 0.0238(4) Uani 1 1 d . . . . .
O18 O 1.2362(2) 0.3411(2) 0.7084(2) 0.0498(8) Uani 1 1 d . . . . .
O19 O 1.2425(2) 0.28467(18) 0.84611(15) 0.0316(5) Uani 1 1 d . . . . .
O20 O 1.1331(2) 0.17039(16) 0.71077(14) 0.0254(5) Uani 1 1 d . . . . .
O21 O 0.7570(2) 0.39530(16) 0.42859(15) 0.0268(5) Uani 1 1 d . . . . .
O22 O 0.74108(19) 0.55892(14) 0.45393(15) 0.0220(4) Uani 1 1 d . . . . .
O23 O 0.7437(2) 0.46512(18) 0.57071(14) 0.0290(5) Uani 1 1 d . . . . .
O24 O 0.56596(18) 0.41894(15) 0.44672(14) 0.0203(4) Uani 1 1 d . . . . .
O25 O 0.6166(2) 0.66008(17) 0.77241(14) 0.0258(5) Uani 1 1 d . . . . .
O26 O 0.6391(2) 0.64699(17) 0.92580(15) 0.0296(5) Uani 1 1 d . . . . .
O27 O 0.4947(2) 0.72372(14) 0.85367(14) 0.0222(4) Uani 1 1 d . . . . .
O28 O 0.45364(19) 0.54772(14) 0.81657(14) 0.0203(4) Uani 1 1 d . . . . .
O29 O 0.3606(2) 0.03381(18) 1.05577(15) 0.0297(5) Uani 1 1 d . . . . .
O30 O 0.2373(2) 0.11393(18) 0.96720(14) 0.0273(5) Uani 1 1 d . . . . .
O31 O 0.1986(2) 0.07675(16) 1.10505(13) 0.0249(5) Uani 1 1 d . . . . .
O32 O 0.1456(2) -0.05341(18) 0.97983(15) 0.0379(6) Uani 1 1 d . . . . .
O33 O 0.1953(2) -0.16910(18) 0.64486(15) 0.0340(6) Uani 1 1 d . . . . .
O34 O 0.34013(19) -0.10516(16) 0.78696(14) 0.0230(4) Uani 1 1 d . . . . .
O35 O 0.2286(2) -0.00307(15) 0.71716(15) 0.0268(5) Uani 1 1 d . . . . .
O36 O 0.1227(2) -0.14146(17) 0.77308(16) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.8747(2) 0.13008(18) 0.78389(16) 0.0096(4) Uani 1 1 d . . . . .
C2 C 0.9813(2) 0.11264(18) 0.85043(16) 0.0105(4) Uani 1 1 d . . . . .
H02A H 1.057748 0.172255 0.862876 0.013 Uiso 1 1 calc R U . . .
H02B H 0.957828 0.104826 0.907796 0.013 Uiso 1 1 calc R U . . .
C3 C 0.8993(2) 0.34218(18) 0.65179(16) 0.0095(4) Uani 1 1 d . . . . .
C4 C 0.9920(2) 0.39438(19) 0.60178(17) 0.0132(5) Uani 1 1 d . . . . .
H04A H 0.980593 0.460719 0.593186 0.016 Uiso 1 1 calc R U . . .
H04B H 1.079432 0.406893 0.638336 0.016 Uiso 1 1 calc R U . . .
C5 C 0.6248(2) 0.37435(18) 0.71530(16) 0.0092(4) Uani 1 1 d . . . . .
C6 C 0.5202(2) 0.40769(19) 0.66233(16) 0.0123(5) Uani 1 1 d . . . . .
H06A H 0.464186 0.418256 0.700760 0.015 Uiso 1 1 calc R U . . .
H06B H 0.557124 0.472992 0.644543 0.015 Uiso 1 1 calc R U . . .
C7 C 0.5938(2) 0.16350(18) 0.83989(16) 0.0101(4) Uani 1 1 d . . . . .
C8 C 0.4910(2) 0.12574(18) 0.88707(17) 0.0127(5) Uani 1 1 d . . . . .
H08A H 0.407545 0.101149 0.842434 0.015 Uiso 1 1 calc R U . . .
H08B H 0.504857 0.068438 0.915659 0.015 Uiso 1 1 calc R U . . .
C9 C 0.4829(2) -0.12642(18) 0.57988(16) 0.0086(4) Uani 1 1 d . . . . .
C10 C 0.4860(2) -0.18596(18) 0.65614(15) 0.0113(5) Uani 1 1 d . . . . .
H10A H 0.399396 -0.213319 0.663171 0.014 Uiso 1 1 calc R U . . .
H10B H 0.516901 -0.243798 0.641419 0.014 Uiso 1 1 calc R U . . .
C11 C 0.9852(2) 0.63518(18) 0.92907(16) 0.0110(4) Uani 1 1 d . . . . .
C12 C 0.9259(2) 0.69663(19) 0.86829(17) 0.0139(5) Uani 1 1 d . . . . .
H12A H 0.866347 0.721067 0.895750 0.017 Uiso 1 1 calc R U . . .
H12B H 0.992921 0.756559 0.862989 0.017 Uiso 1 1 calc R U . . .
N1 N 1.0098(2) 0.02090(16) 0.81535(14) 0.0127(4) Uani 1 1 d . . . . .
H1A H 0.936531 -0.031208 0.793198 0.019 Uiso 1 1 calc R U . . .
H1B H 1.061425 0.003994 0.860693 0.019 Uiso 1 1 calc R U . . .
H1C H 1.048938 0.033559 0.770598 0.019 Uiso 1 1 calc R U . . .
N2 N 0.9731(2) 0.33187(16) 0.51237(15) 0.0158(4) Uani 1 1 d . . . . .
H2A H 0.899013 0.330891 0.474818 0.024 Uiso 1 1 calc R U . . .
H2B H 0.970388 0.267513 0.519203 0.024 Uiso 1 1 calc R U . . .
H2C H 1.038242 0.358994 0.488463 0.024 Uiso 1 1 calc R U . . .
N3 N 0.4446(2) 0.33098(17) 0.58038(14) 0.0149(4) Uani 1 1 d . . . . .
H3A H 0.371949 0.344893 0.557071 0.022 Uiso 1 1 calc R U . . .
H3B H 0.425360 0.268274 0.595121 0.022 Uiso 1 1 calc R U . . .
H3C H 0.490219 0.332788 0.538757 0.022 Uiso 1 1 calc R U . . .
N4 N 0.4924(2) 0.20822(17) 0.95648(15) 0.0159(4) Uani 1 1 d . . . . .
H4A H 0.490953 0.264054 0.931626 0.024 Uiso 1 1 calc R U . . .
H4B H 0.563693 0.223445 1.002299 0.024 Uiso 1 1 calc R U . . .
H4C H 0.423215 0.187907 0.978222 0.024 Uiso 1 1 calc R U . . .
N5 N 0.5703(2) -0.12023(16) 0.74226(13) 0.0124(4) Uani 1 1 d . . . . .
H5A H 0.652349 -0.106941 0.740299 0.019 Uiso 1 1 calc R U . . .
H5B H 0.558173 -0.152581 0.788988 0.019 Uiso 1 1 calc R U . . .
H5C H 0.551789 -0.061043 0.750075 0.019 Uiso 1 1 calc R U . . .
N6 N 0.8573(2) 0.63590(17) 0.77698(14) 0.0155(4) Uani 1 1 d . . . . .
H6A H 0.809791 0.669978 0.746157 0.023 Uiso 1 1 calc R U . . .
H6B H 0.806024 0.575221 0.782121 0.023 Uiso 1 1 calc R U . . .
H6C H 0.914048 0.625311 0.746768 0.023 Uiso 1 1 calc R U . . .
Cl1 Cl 1.17483(6) 0.17360(4) 0.37478(4) 0.01159(11) Uani 1 1 d . . . . .
Cl2 Cl 1.24229(6) 0.25789(5) 0.75256(5) 0.01850(13) Uani 1 1 d . . . . .
Cl3 Cl 0.70206(6) 0.45914(5) 0.47529(4) 0.01436(11) Uani 1 1 d . . . . .
Cl4 Cl 0.55235(6) 0.64493(5) 0.84192(4) 0.01581(12) Uani 1 1 d . . . . .
Cl5 Cl 0.23568(6) 0.04180(5) 1.02754(4) 0.01807(13) Uani 1 1 d . . . . .
Cl6 Cl 0.22211(6) -0.10408(5) 0.72986(4) 0.01502(12) Uani 1 1 d . . . . .
O1W O 0.74113(17) 0.04335(14) 0.53330(12) 0.0129(3) Uani 1 1 d D . . . .
H1WA H 0.813(2) 0.0825(19) 0.524(2) 0.015 Uiso 1 1 d D U . . .
H1WB H 0.764(3) -0.0065(19) 0.5584(19) 0.015 Uiso 1 1 d D U . . .
O2W O 0.41829(17) 0.11574(14) 0.61030(12) 0.0130(3) Uani 1 1 d D . . . .
H2WA H 0.371(3) 0.064(2) 0.5655(16) 0.016 Uiso 1 1 d D U . . .
H2WB H 0.384(3) 0.109(2) 0.6569(16) 0.016 Uiso 1 1 d D U . . .
O3W O 1.08931(17) 0.40800(14) 0.87993(12) 0.0145(4) Uani 1 1 d D . . . .
H3WA H 1.117(3) 0.4540(19) 0.8465(19) 0.017 Uiso 1 1 d D U . . .
H3WB H 1.131(3) 0.3626(19) 0.875(2) 0.017 Uiso 1 1 d D U . . .
O4W O 0.77197(18) 0.43762(14) 0.97456(13) 0.0167(4) Uani 1 1 d D . . . .
H4WA H 0.690(2) 0.435(2) 0.966(2) 0.020 Uiso 1 1 d D U . . .
H4WB H 0.818(2) 0.494(2) 1.0157(19) 0.020 Uiso 1 1 d D U . . .
O5W O 0.5145(2) 0.41416(16) 0.93910(15) 0.0252(4) Uani 1 1 d D . . . .
H5WA H 0.457(3) 0.416(3) 0.973(2) 0.030 Uiso 1 1 d D U . . .
H5WB H 0.494(3) 0.447(2) 0.8925(18) 0.030 Uiso 1 1 d D U . . .
O6W O 1.2690(2) 0.75972(16) 0.92039(13) 0.0218(4) Uani 1 1 d D . . . .
H6WA H 1.220(3) 0.764(2) 0.9581(19) 0.026 Uiso 1 1 d D U . . .
H6WB H 1.269(3) 0.807(2) 0.887(2) 0.026 Uiso 1 1 d D U . . .
O7W O 1.20551(18) 0.56666(15) 0.80481(14) 0.0203(4) Uani 1 1 d D . . . .
H7WA H 1.275(3) 0.556(2) 0.792(2) 0.024 Uiso 1 1 d D U . . .
H7WB H 1.230(3) 0.623(2) 0.8454(19) 0.024 Uiso 1 1 d D U . . .
O8W O 1.03773(19) 0.63061(15) 0.68364(13) 0.0190(4) Uani 1 1 d D . . . .
H8WA H 1.097(3) 0.605(2) 0.716(2) 0.023 Uiso 1 1 d D U . . .
H8WB H 1.078(3) 0.6977(17) 0.690(2) 0.023 Uiso 1 1 d D U . . .
O9W O 0.98509(19) 0.13430(15) 0.52992(13) 0.0187(4) Uani 1 1 d D . . . .
H9WA H 1.015(3) 0.113(2) 0.4880(16) 0.022 Uiso 1 1 d D U . . .
H9WB H 1.039(3) 0.137(2) 0.5848(15) 0.022 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'
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'
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'
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
_geom_angle_publ_flag
O9 Dy1 O5 140.20(6) . . ?
O9 Dy1 O10 96.26(6) . 2_656 ?
O5 Dy1 O10 82.80(6) . 2_656 ?
O9 Dy1 O3 142.02(6) . . ?
O5 Dy1 O3 76.70(6) . . ?
O10 Dy1 O3 76.60(6) 2_656 . ?
O9 Dy1 O7 78.00(6) . . ?
O5 Dy1 O7 78.15(6) . . ?
O10 Dy1 O7 140.71(6) 2_656 . ?
O3 Dy1 O7 130.24(6) . . ?
O9 Dy1 O1 78.85(6) . . ?
O5 Dy1 O1 123.65(6) . . ?
O10 Dy1 O1 143.65(6) 2_656 . ?
O3 Dy1 O1 85.40(6) . . ?
O7 Dy1 O1 74.08(6) . . ?
O9 Dy1 O1W 69.31(6) . . ?
O5 Dy1 O1W 146.11(6) . . ?
O10 Dy1 O1W 76.18(6) 2_656 . ?
O3 Dy1 O1W 72.77(6) . . ?
O7 Dy1 O1W 133.78(6) . . ?
O1 Dy1 O1W 68.36(6) . . ?
O9 Dy1 O2W 70.73(6) . . ?
O5 Dy1 O2W 71.57(6) . . ?
O10 Dy1 O2W 70.52(6) 2_656 . ?
O3 Dy1 O2W 136.40(6) . . ?
O7 Dy1 O2W 70.94(6) . . ?
O1 Dy1 O2W 137.34(6) . . ?
O1W Dy1 O2W 123.67(6) . . ?
O9 Dy1 O2 121.75(6) . . ?
O5 Dy1 O2 76.36(6) . . ?
O10 Dy1 O2 139.62(6) 2_656 . ?
O3 Dy1 O2 65.21(6) . . ?
O7 Dy1 O2 67.48(6) . . ?
O1 Dy1 O2 47.88(5) . . ?
O1W Dy1 O2 103.21(5) . . ?
O2W Dy1 O2 131.46(5) . . ?
O2 Dy2 O11 146.33(6) . . ?
O2 Dy2 O4 74.69(6) . . ?
O11 Dy2 O4 82.14(6) . . ?
O2 Dy2 O8 73.49(6) . . ?
O11 Dy2 O8 140.18(6) . . ?
O4 Dy2 O8 123.15(6) . . ?
O2 Dy2 O12 81.90(6) . 2_767 ?
O11 Dy2 O12 100.03(6) . 2_767 ?
O4 Dy2 O12 137.45(6) . 2_767 ?
O8 Dy2 O12 81.61(6) . 2_767 ?
O2 Dy2 O4W 138.89(7) . . ?
O11 Dy2 O4W 72.42(6) . . ?
O4 Dy2 O4W 142.19(7) . . ?
O8 Dy2 O4W 69.50(6) . . ?
O12 Dy2 O4W 75.68(6) 2_767 . ?
O2 Dy2 O6 116.76(6) . . ?
O11 Dy2 O6 78.79(6) . . ?
O4 Dy2 O6 74.35(6) . . ?
O8 Dy2 O6 79.77(6) . . ?
O12 Dy2 O6 148.09(6) 2_767 . ?
O4W Dy2 O6 73.61(6) . . ?
O2 Dy2 O3W 80.68(6) . . ?
O11 Dy2 O3W 68.47(6) . . ?
O4 Dy2 O3W 70.03(6) . . ?
O8 Dy2 O3W 144.94(6) . . ?
O12 Dy2 O3W 71.48(6) 2_767 . ?
O4W Dy2 O3W 122.35(6) . . ?
O6 Dy2 O3W 134.00(6) . . ?
C1 O1 Dy1 104.58(15) . . ?
C1 O2 Dy2 163.28(17) . . ?
C1 O2 Dy1 84.86(14) . . ?
Dy2 O2 Dy1 109.76(7) . . ?
C3 O3 Dy1 138.04(15) . . ?
C3 O4 Dy2 139.18(16) . . ?
C5 O5 Dy1 175.68(16) . . ?
C5 O6 Dy2 112.73(15) . . ?
C7 O7 Dy1 132.10(15) . . ?
C7 O8 Dy2 145.06(16) . . ?
C9 O9 Dy1 176.58(16) . . ?
C9 O10 Dy1 135.35(16) . 2_656 ?
C11 O11 Dy2 161.82(17) . . ?
C11 O12 Dy2 132.42(16) . 2_767 ?
O1 C1 O2 122.7(2) . . ?
O1 C1 C2 120.3(2) . . ?
O2 C1 C2 117.1(2) . . ?
N1 C2 C1 111.13(19) . . ?
N1 C2 H02A 109.4 . . ?
C1 C2 H02A 109.4 . . ?
N1 C2 H02B 109.4 . . ?
C1 C2 H02B 109.4 . . ?
H02A C2 H02B 108.0 . . ?
O4 C3 O3 127.8(2) . . ?
O4 C3 C4 114.8(2) . . ?
O3 C3 C4 117.3(2) . . ?
N2 C4 C3 111.4(2) . . ?
N2 C4 H04A 109.4 . . ?
C3 C4 H04A 109.4 . . ?
N2 C4 H04B 109.4 . . ?
C3 C4 H04B 109.4 . . ?
H04A C4 H04B 108.0 . . ?
O5 C5 O6 123.9(2) . . ?
O5 C5 C6 119.0(2) . . ?
O6 C5 C6 117.0(2) . . ?
N3 C6 C5 111.1(2) . . ?
N3 C6 H06A 109.4 . . ?
C5 C6 H06A 109.4 . . ?
N3 C6 H06B 109.4 . . ?
C5 C6 H06B 109.4 . . ?
H06A C6 H06B 108.0 . . ?
O8 C7 O7 127.1(2) . . ?
O8 C7 C8 117.0(2) . . ?
O7 C7 C8 115.9(2) . . ?
N4 C8 C7 110.2(2) . . ?
N4 C8 H08A 109.6 . . ?
C7 C8 H08A 109.6 . . ?
N4 C8 H08B 109.6 . . ?
C7 C8 H08B 109.6 . . ?
H08A C8 H08B 108.1 . . ?
O10 C9 O9 126.1(2) . . ?
O10 C9 C10 116.3(2) . . ?
O9 C9 C10 117.6(2) . . ?
N5 C10 C9 110.69(19) . . ?
N5 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O11 C11 O12 125.8(2) . . ?
O11 C11 C12 118.5(2) . . ?
O12 C11 C12 115.7(2) . . ?
N6 C12 C11 111.7(2) . . ?
N6 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N6 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C6 N3 H3A 109.5 . . ?
C6 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C6 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C8 N4 H4A 109.5 . . ?
C8 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C8 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C10 N5 H5A 109.5 . . ?
C10 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C10 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C12 N6 H6A 109.5 . . ?
C12 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
C12 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
O15 Cl1 O14 110.51(14) . . ?
O15 Cl1 O16 110.36(12) . . ?
O14 Cl1 O16 108.40(13) . . ?
O15 Cl1 O13 109.46(12) . . ?
O14 Cl1 O13 108.99(12) . . ?
O16 Cl1 O13 109.10(11) . . ?
O18 Cl2 O17 110.18(14) . . ?
O18 Cl2 O20 110.52(16) . . ?
O17 Cl2 O20 110.54(13) . . ?
O18 Cl2 O19 109.35(17) . . ?
O17 Cl2 O19 108.22(13) . . ?
O20 Cl2 O19 107.95(13) . . ?
O23 Cl3 O21 110.25(13) . . ?
O23 Cl3 O22 109.50(14) . . ?
O21 Cl3 O22 108.65(13) . . ?
O23 Cl3 O24 109.29(13) . . ?
O21 Cl3 O24 110.00(13) . . ?
O22 Cl3 O24 109.13(12) . . ?
O25 Cl4 O26 110.80(14) . . ?
O25 Cl4 O27 109.30(12) . . ?
O26 Cl4 O27 109.40(13) . . ?
O25 Cl4 O28 109.83(13) . . ?
O26 Cl4 O28 108.91(13) . . ?
O27 Cl4 O28 108.57(12) . . ?
O29 Cl5 O31 109.27(13) . . ?
O29 Cl5 O32 111.67(16) . . ?
O31 Cl5 O32 109.79(13) . . ?
O29 Cl5 O30 108.61(13) . . ?
O31 Cl5 O30 109.54(14) . . ?
O32 Cl5 O30 107.92(14) . . ?
O35 Cl6 O33 110.35(14) . . ?
O35 Cl6 O36 109.12(13) . . ?
O33 Cl6 O36 109.07(15) . . ?
O35 Cl6 O34 110.28(13) . . ?
O33 Cl6 O34 109.50(13) . . ?
O36 Cl6 O34 108.50(13) . . ?
Dy1 O1W H1WA 113.3(19) . . ?
Dy1 O1W H1WB 109.6(19) . . ?
H1WA O1W H1WB 105(2) . . ?
Dy1 O2W H2WA 111.3(19) . . ?
Dy1 O2W H2WB 118(2) . . ?
H2WA O2W H2WB 108(2) . . ?
Dy2 O3W H3WA 111(2) . . ?
Dy2 O3W H3WB 126(2) . . ?
H3WA O3W H3WB 106(2) . . ?
Dy2 O4W H4WA 124.3(19) . . ?
Dy2 O4W H4WB 121.6(19) . . ?
H4WA O4W H4WB 107(2) . . ?
H5WA O5W H5WB 105(2) . . ?
H6WA O6W H6WB 110(3) . . ?
H7WA O7W H7WB 109(3) . . ?
H8WA O8W H8WB 105(2) . . ?
H9WA O9W H9WB 108(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O9 2.2851(17) . ?
Dy1 O5 2.2910(16) . ?
Dy1 O10 2.3359(17) 2_656 ?
Dy1 O3 2.3372(17) . ?
Dy1 O7 2.3689(17) . ?
Dy1 O1 2.4702(17) . ?
Dy1 O1W 2.4953(17) . ?
Dy1 O2W 2.5370(18) . ?
Dy1 O2 2.8823(19) . ?
Dy2 O2 2.2808(17) . ?
Dy2 O11 2.3194(17) . ?
Dy2 O4 2.3364(17) . ?
Dy2 O8 2.3584(17) . ?
Dy2 O12 2.3747(18) 2_767 ?
Dy2 O4W 2.3954(17) . ?
Dy2 O6 2.3975(17) . ?
Dy2 O3W 2.5005(18) . ?
O1 C1 1.255(3) . ?
O2 C1 1.257(3) . ?
O3 C3 1.257(3) . ?
O4 C3 1.256(3) . ?
O5 C5 1.253(3) . ?
O6 C5 1.260(3) . ?
O7 C7 1.265(3) . ?
O8 C7 1.248(3) . ?
O9 C9 1.254(3) . ?
O10 C9 1.252(3) . ?
O11 C11 1.253(3) . ?
O12 C11 1.259(3) . ?
O13 Cl1 1.4522(18) . ?
O14 Cl1 1.435(2) . ?
O15 Cl1 1.4224(19) . ?
O16 Cl1 1.4451(19) . ?
O17 Cl2 1.432(2) . ?
O18 Cl2 1.423(2) . ?
O19 Cl2 1.453(2) . ?
O20 Cl2 1.447(2) . ?
O21 Cl3 1.439(2) . ?
O22 Cl3 1.4406(19) . ?
O23 Cl3 1.434(2) . ?
O24 Cl3 1.443(2) . ?
O25 Cl4 1.430(2) . ?
O26 Cl4 1.442(2) . ?
O27 Cl4 1.443(2) . ?
O28 Cl4 1.452(2) . ?
O29 Cl5 1.434(2) . ?
O30 Cl5 1.447(2) . ?
O31 Cl5 1.435(2) . ?
O32 Cl5 1.436(2) . ?
O33 Cl6 1.432(2) . ?
O34 Cl6 1.444(2) . ?
O35 Cl6 1.431(2) . ?
O36 Cl6 1.444(2) . ?
C1 C2 1.506(3) . ?
C2 N1 1.481(3) . ?
C2 H02A 0.9900 . ?
C2 H02B 0.9900 . ?
C3 C4 1.517(3) . ?
C4 N2 1.489(3) . ?
C4 H04A 0.9900 . ?
C4 H04B 0.9900 . ?
C5 C6 1.509(3) . ?
C6 N3 1.485(3) . ?
C6 H06A 0.9900 . ?
C6 H06B 0.9900 . ?
C7 C8 1.516(3) . ?
C8 N4 1.479(3) . ?
C8 H08A 0.9900 . ?
C8 H08B 0.9900 . ?
C9 C10 1.518(3) . ?
C10 N5 1.490(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(3) . ?
C12 N6 1.487(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
O1W H1WA 0.90(2) . ?
O1W H1WB 0.91(2) . ?
O2W H2WA 0.90(2) . ?
O2W H2WB 0.89(2) . ?
O3W H3WA 0.90(2) . ?
O3W H3WB 0.90(2) . ?
O4W H4WA 0.90(2) . ?
O4W H4WB 0.90(2) . ?
O5W H5WA 0.93(2) . ?
O5W H5WB 0.92(2) . ?
O6W H6WA 0.89(2) . ?
O6W H6WB 0.88(2) . ?
O7W H7WA 0.90(2) . ?
O7W H7WB 0.89(2) . ?
O8W H8WA 0.93(2) . ?
O8W H8WB 0.91(2) . ?
O9W H9WA 0.86(2) . ?
O9W H9WB 0.92(2) . ?
