#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:41:32 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715718.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_7715718
loop_
_publ_author_name
'Zabala-Lekuona, Andoni'
'Lopez de Pariza, Xabier'
'Díaz-Ortega, Ismael F'
'Cepeda, Javier'
'Nojiri, Hiroyuki'
'Gritsan, Nina P.'
'Dmitriev, Alexey A.'
'López-Ortega, Alberto'
'Rodríguez-Diéguez, Antonio'
'Seco, José M'
'Colacio, Enrique'
_publ_section_title
;
 From field-induced to zero-field SMMs associated with open/closed
 structures of bis(ZnDy) tetranuclear complexes: a combined magnetic,
 theoretical and optical study.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7971
_journal_page_last               7984
_journal_paper_doi               10.1039/d4dt00148f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C96 H128 Dy2 N10 O26 Zn2, 2 (N O3), 6 (C H4 O), 2 (H2 O)'
_chemical_formula_sum            'C102 H156 Dy2 N12 O40 Zn2'
_chemical_formula_weight         2646.12
_chemical_name_systematic        Compound2
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.89300(10)
_cell_length_b                   22.74300(10)
_cell_length_c                   12.2250(8)
_cell_measurement_reflns_used    51590
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.494
_cell_measurement_theta_min      3.887
_cell_volume                     5808.9(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51590
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_min         3.887
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2728
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.000
_exptl_transmission_factor_min   0.000
_platon_squeeze_details
;
TITL shelx     P b a 2      R = 0.12
CELL   20.8930   22.7430   12.2250     90.00     90.00     90.00
SPGR Pba2
# Solvent Accessible Volume =      1159
# Electrons Found in S.A.V. =       303
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.814 0.346 0.948 !       5.34 eA-3
C102 0.365 0.431 0.033 !       4.84 eA-3
C103 0.320 0.076 0.793 !       4.83 eA-3
C104 0.267 0.468 0.894 !       4.61 eA-3
C105 0.637 0.836 0.011 !       3.80 eA-3
C106 0.302 0.975 0.924 !       3.41 eA-3
C107 0.770 0.563 0.859 !       3.39 eA-3
C108 0.580 0.906 0.813 !       3.29 eA-3
C109 0.876 0.602 0.018 !       3.29 eA-3
C110 0.500 1.001 0.984 !       2.68 eA-3
C111 0.996 0.423 0.984 !       2.05 eA-3
Q112 0.404 0.641 0.453 !       1.50 eA-3
C113 0.031 0.433 0.921 !       1.36 eA-3
Q114 0.664 0.309 0.485 !       1.16 eA-3
C115 0.635 0.079 0.920 !       1.11 eA-3
C116 0.074 0.375 0.920 !       1.07 eA-3
C117 0.836 0.593 0.969 !       1.02 eA-3
Q118 0.122 0.876 0.112 !       1.01 eA-3
C119 0.457 0.117 0.906 !       0.99 eA-3
Q120 0.057 0.813 0.580 !       0.98 eA-3
C121 0.753 0.587 0.934 !       0.97 eA-3
Q122 0.278 0.810 0.548 !       0.94 eA-3
Q123 0.309 0.423 0.986 !       0.92 eA-3
Q124 0.403 0.644 0.610 !       0.91 eA-3
Q125 0.798 0.586 0.792 !       0.89 eA-3
Q126 0.661 0.664 0.465 !       0.88 eA-3
Q127 0.036 0.412 0.093 !       0.87 eA-3
C128 0.391 0.986 0.966 !       0.86 eA-3
Q129 0.488 0.359 0.529 !       0.85 eA-3
Q130 0.330 0.677 0.596 !       0.84 eA-3
Q131 0.918 0.547 0.906 !       0.82 eA-3
Q132 0.786 0.133 0.887 !       0.82 eA-3
Q133 0.344 0.886 0.862 !       0.81 eA-3
C134 0.942 0.490 0.005 !       0.81 eA-3
C135 0.289 0.119 0.889 !       0.81 eA-3
Q136 0.536 0.342 0.592 !       0.80 eA-3
Q137 0.266 0.444 0.015 !       0.79 eA-3
Q138 0.848 0.648 0.062 !       0.79 eA-3
C139 0.591 0.878 0.878 !       0.79 eA-3
Q140 0.703 0.661 0.452 !       0.79 eA-3
Q141 0.345 0.961 0.075 !       0.77 eA-3
Q142 0.140 0.789 0.656 !       0.77 eA-3
Q143 0.484 0.924 0.826 !       0.76 eA-3
Q144 0.621 0.133 0.122 !       0.74 eA-3
Q145 0.758 0.859 0.856 !       0.73 eA-3
C146 0.280 0.445 0.981 !       0.73 eA-3
C147 0.133 0.533 0.980 !       0.73 eA-3
Q148 0.613 0.937 0.750 !       0.72 eA-3
C149 0.312 0.020 0.844 !       0.72 eA-3
Q150 0.128 0.423 0.089 !       0.70 eA-3
Q151 0.244 0.384-0.002 !       0.70 eA-3
C152 0.272 0.916 0.785 !       0.70 eA-3
Q153 0.819 0.401 0.970 !       0.70 eA-3
C154 0.750 0.611 0.869 !       0.69 eA-3
Q155 0.488 0.634 0.441 !       0.69 eA-3
Q156 0.832 0.685 0.531 !       0.69 eA-3
Q157 0.264 0.873 0.923 !       0.68 eA-3
Q158 0.498 0.671 0.592 !       0.68 eA-3
Q159 0.162 0.423 0.077 !       0.68 eA-3
C160 0.495 0.140 0.845 !       0.68 eA-3
Q161 0.081 0.984 0.550 !       0.68 eA-3
Q162 0.477 0.268 0.530 !       0.68 eA-3
Q163 0.514 0.134 0.939 !       0.67 eA-3
Q164 0.008 0.647 0.013 !       0.66 eA-3
Q165 0.751 0.469 0.749 !       0.66 eA-3
Q166 0.027 0.581 0.828 !       0.65 eA-3
Q167 0.206 0.952 0.813 !       0.65 eA-3
Q168 0.902 0.283 0.468 !       0.65 eA-3
Q169 0.440 0.574 0.558 !       0.65 eA-3
C170 0.077 0.589 0.923 !       0.64 eA-3
Q171 0.505 0.878 0.152 !       0.64 eA-3
Q172 0.387 0.819 0.061 !       0.64 eA-3
C173 0.993 0.609 0.861 !       0.64 eA-3
Q174 0.050 0.180 0.482 !       0.64 eA-3
Q175 0.418 0.885 0.831 !       0.63 eA-3
Q176 0.280 0.523 0.001 !       0.63 eA-3
Q177 0.857 0.514 0.011 !       0.61 eA-3
Q178 0.962 0.544 0.094 !       0.61 eA-3
C179 0.933 0.539 0.001 !       0.61 eA-3
C180 1.000 0.504 0.890 !       0.60 eA-3
C181 0.263 0.518 0.821 !       0.60 eA-3
Q182 0.596 0.276 0.608 !       0.60 eA-3
Q183 0.468 0.708 0.408 !       0.60 eA-3
Q184 0.450 0.472 0.465 !       0.60 eA-3
C185 0.095 0.620 0.049 !       0.59 eA-3
C186 0.135 0.446-0.001 !       0.59 eA-3
Q187 0.380 0.965 0.864 !       0.59 eA-3
C188 0.272 1.002 0.808 !       0.59 eA-3
Q189 0.994 0.751 0.595 !       0.59 eA-3
Q190 0.440 0.548 0.545 !       0.58 eA-3
Q191 0.226 0.521 0.018 !       0.58 eA-3
Q192 0.571 0.808 0.127 !       0.58 eA-3
Q193 0.820 0.512 0.784 !       0.58 eA-3
Q194 0.981 0.010 0.496 !       0.58 eA-3
C195 0.647 0.815 0.110 !       0.58 eA-3
Q196 0.858 0.139 0.580 !       0.58 eA-3
Q197 0.596 0.398 0.676 !       0.58 eA-3
Q198 0.155 0.453 0.814 !       0.58 eA-3
Q199 0.585 0.007 0.062 !       0.58 eA-3
;
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.709(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11050
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²+9.0151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                10714
_reflns_number_total             11050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00148f2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715717--7715720.cif.
;
_cod_database_code               7715718
_shelx_shelxl_version_number     2016/6
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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 0.94475(2) 0.18439(2) 0.52885(4) 0.01422(8) Uani 1 1 d . . . . .
Zn1 Zn 1.09663(3) 0.14225(3) 0.48330(7) 0.01378(15) Uani 1 1 d . . . . .
C1 C 1.0336(3) 0.2133(2) 0.3179(5) 0.0137(11) Uani 1 1 d . . . . .
C1S C 0.9990(3) 0.0693(2) 0.3863(5) 0.0152(11) Uani 1 1 d . . . . .
C2 C 0.9756(3) 0.2126(3) 0.2612(6) 0.0172(12) Uani 1 1 d . . . . .
C2S C 0.9800(3) 0.0284(2) 0.2953(5) 0.0161(12) Uani 1 1 d . . . . .
H49A H 0.985429 0.048338 0.225785 0.019 Uiso 1 1 calc R U . . .
H49B H 0.935089 0.018447 0.303029 0.019 Uiso 1 1 calc R U . . .
C3 C 0.9730(3) 0.2202(3) 0.1477(6) 0.0238(14) Uani 1 1 d . . . . .
H54 H 0.934001 0.219371 0.110987 0.029 Uiso 1 1 calc R U . . .
C4 C 1.0298(4) 0.2292(3) 0.0908(6) 0.0223(14) Uani 1 1 d . . . . .
C5 C 1.0876(3) 0.2303(3) 0.1473(6) 0.0205(13) Uani 1 1 d . . . . .
H47 H 1.125269 0.236665 0.108627 0.025 Uiso 1 1 calc R U . . .
C6 C 1.0905(3) 0.2223(3) 0.2593(6) 0.0174(12) Uani 1 1 d . . . . .
C7 C 1.1519(3) 0.2279(3) 0.3224(6) 0.0174(12) Uani 1 1 d . . . . .
H72A H 1.147411 0.259042 0.376013 0.021 Uiso 1 1 calc R U . . .
H72B H 1.185988 0.238919 0.272592 0.021 Uiso 1 1 calc R U . . .
C8 C 1.2236(3) 0.1828(2) 0.4566(5) 0.0149(12) Uani 1 1 d . . . . .
H33A H 1.213736 0.216610 0.501928 0.018 Uiso 1 1 calc R U . . .
H33B H 1.262192 0.191463 0.415580 0.018 Uiso 1 1 calc R U . . .
C9 C 1.2348(2) 0.1289(2) 0.5293(7) 0.0166(10) Uani 1 1 d . . . . .
H27A H 1.251381 0.096993 0.484964 0.020 Uiso 1 1 calc R U . . .
H27B H 1.266755 0.138398 0.584151 0.020 Uiso 1 1 calc R U . . .
C10 C 1.1691(3) 0.1432(3) 0.6904(6) 0.0200(13) Uani 1 1 d . . . . .
H64A H 1.206884 0.136264 0.734633 0.024 Uiso 1 1 calc R U . . .
H64B H 1.167295 0.184898 0.674069 0.024 Uiso 1 1 calc R U . . .
C11 C 1.1109(3) 0.1265(3) 0.7550(5) 0.0174(12) Uani 1 1 d . . . . .
C12 C 1.1162(3) 0.1022(3) 0.8582(6) 0.0249(14) Uani 1 1 d . . . . .
H59 H 1.156774 0.097821 0.888324 0.030 Uiso 1 1 calc R U . . .
C13 C 1.0639(4) 0.0842(4) 0.9187(6) 0.0343(17) Uani 1 1 d . . . . .
C14 C 1.0029(3) 0.0875(3) 0.8686(6) 0.0270(15) Uani 1 1 d . . . . .
H38 H 0.966897 0.073195 0.904752 0.032 Uiso 1 1 calc R U . . .
C15 C 0.9972(3) 0.1118(3) 0.7668(6) 0.0190(13) Uani 1 1 d . . . . .
C16 C 1.0502(3) 0.1335(3) 0.7087(5) 0.0168(12) Uani 1 1 d . . . . .
C17 C 0.8635(3) 0.2257(4) 0.2834(7) 0.0267(16) Uani 1 1 d . . . . .
H12A H 0.868196 0.265620 0.259046 0.040 Uiso 1 1 calc R U . . .
H12B H 0.830692 0.223721 0.338166 0.040 Uiso 1 1 calc R U . . .
H12C H 0.851944 0.201258 0.222500 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8849(3) 0.0905(3) 0.7553(6) 0.0252(14) Uani 1 1 d . . . . .
H30X H 0.894327 0.049575 0.766225 0.038 Uiso 1 1 calc R U . . .
H30Y H 0.849296 0.094268 0.706157 0.038 Uiso 1 1 calc R U . . .
H30Z H 0.874397 0.108280 0.824159 0.038 Uiso 1 1 calc R U . . .
C19 C 1.0276(4) 0.2400(5) -0.0313(8) 0.047(2) Uani 1 1 d . . . . .
H61A H 1.027422 0.281587 -0.045001 0.071 Uiso 1 1 calc R U . . .
H61B H 0.989553 0.222718 -0.061171 0.071 Uiso 1 1 calc R U . . .
H61C H 1.064552 0.222671 -0.065101 0.071 Uiso 1 1 calc R U . . .
C20 C 1.0705(4) 0.0606(5) 1.0297(10) 0.060(3) Uani 1 1 d . . . . .
H58A H 1.114781 0.052577 1.044410 0.090 Uiso 1 1 calc R U . . .
H58B H 1.046221 0.024931 1.036046 0.090 Uiso 1 1 calc R U . . .
H58C H 1.054816 0.088901 1.081495 0.090 Uiso 1 1 calc R U . . .
C21 C 1.1832(3) 0.1238(3) 0.3008(5) 0.0148(11) Uani 1 1 d . . . . .
H45A H 1.145678 0.119474 0.254803 0.018 Uiso 1 1 calc R U . . .
H45B H 1.187712 0.087646 0.342109 0.018 Uiso 1 1 calc R U . . .
C22 C 1.2409(3) 0.1291(3) 0.2264(6) 0.0208(13) Uani 1 1 d . . . . .
H41A H 1.278592 0.138996 0.268830 0.025 Uiso 1 1 calc R U . . .
H41B H 1.233886 0.159889 0.172775 0.025 Uiso 1 1 calc R U . . .
C23 C 1.2504(3) 0.0692(3) 0.1683(6) 0.0207(13) Uani 1 1 d . . . . .
H43A H 1.208967 0.053120 0.148595 0.025 Uiso 1 1 calc R U . . .
H43B H 1.274594 0.075122 0.101511 0.025 Uiso 1 1 calc R U . . .
C24 C 1.2658(3) -0.0344(3) 0.2113(5) 0.0194(12) Uani 1 1 d . . . . .
H44A H 1.301752 -0.060462 0.224350 0.023 Uiso 1 1 calc R U . . .
H44B H 1.254863 -0.036731 0.134298 0.023 Uiso 1 1 calc R U . . .
C25 C 1.2085(3) -0.0547(3) 0.2799(5) 0.0173(12) Uani 1 1 d . . . . .
H69A H 1.177426 -0.023043 0.281737 0.021 Uiso 1 1 calc R U . . .
H69B H 1.188662 -0.087734 0.243011 0.021 Uiso 1 1 calc R U . . .
C26 C 1.2353(3) -0.0225(2) 0.4725(6) 0.0162(11) Uani 1 1 d . . . . .
H20A H 1.259684 0.007799 0.435338 0.019 Uiso 1 1 calc R U . . .
H20B H 1.260191 -0.036262 0.534298 0.019 Uiso 1 1 calc R U . . .
C27 C 1.1721(3) 0.0031(2) 0.5128(5) 0.0155(13) Uani 1 1 d . . . . .
H18A H 1.144119 -0.029025 0.533717 0.019 Uiso 1 1 calc R U . . .
H18B H 1.151828 0.023897 0.452876 0.019 Uiso 1 1 calc R U . . .
C28 C 1.1788(3) 0.0453(3) 0.6104(6) 0.0201(13) Uani 1 1 d . . . . .
H50A H 1.145373 0.036257 0.662773 0.024 Uiso 1 1 calc R U . . .
H50B H 1.219522 0.037647 0.645835 0.024 Uiso 1 1 calc R U . . .
C29 C 1.3545(3) 0.0350(3) 0.2266(6) 0.0233(14) Uani 1 1 d . . . . .
H77A H 1.364828 0.076273 0.235312 0.028 Uiso 1 1 calc R U . . .
H77B H 1.367254 0.023207 0.153460 0.028 Uiso 1 1 calc R U . . .
C30 C 1.3913(3) -0.0001(3) 0.3084(6) 0.0202(13) Uani 1 1 d . . . . .
C31 C 1.4237(3) -0.0525(3) 0.2805(7) 0.0239(14) Uani 1 1 d . . . . .
H36 H 1.424064 -0.064934 0.208014 0.029 Uiso 1 1 calc R U . . .
C32 C 1.4546(3) -0.0854(3) 0.3588(7) 0.0280(16) Uani 1 1 d . . . . .
C33 C 1.4521(3) -0.0689(3) 0.4675(7) 0.0287(16) Uani 1 1 d . . . . .
H31 H 1.471539 -0.092096 0.520713 0.034 Uiso 1 1 calc R U . . .
C34 C 1.4201(3) -0.0171(3) 0.4973(6) 0.0223(14) Uani 1 1 d . . . . .
C35 C 1.3916(3) 0.0173(3) 0.4176(7) 0.0226(14) Uani 1 1 d . . . . .
C36 C 0.7260(3) 0.1194(3) 0.4033(6) 0.0170(12) Uani 1 1 d . . . . .
H46A H 0.684088 0.101392 0.395848 0.020 Uiso 1 1 calc R U . . .
H46B H 0.731319 0.147400 0.344241 0.020 Uiso 1 1 calc R U . . .
C37 C 0.7302(3) 0.1510(2) 0.5120(5) 0.0174(14) Uani 1 1 d . . . . .
C38 C 0.6757(3) 0.1636(3) 0.5728(6) 0.0185(12) Uani 1 1 d . . . . .
H25 H 0.635870 0.152307 0.546275 0.022 Uiso 1 1 calc R U . . .
C39 C 0.6796(3) 0.1929(3) 0.6722(6) 0.0200(13) Uani 1 1 d . . . . .
C40 C 0.7393(3) 0.2109(3) 0.7110(6) 0.0192(13) Uani 1 1 d . . . . .
H14 H 0.742564 0.230816 0.777154 0.023 Uiso 1 1 calc R U . . .
C41 C 0.7933(3) 0.1988(3) 0.6502(5) 0.0146(11) Uani 1 1 d . . . . .
C42 C 0.7908(3) 0.1680(2) 0.5506(5) 0.0160(14) Uani 1 1 d . . . . .
C43 C 1.4286(5) -0.0369(4) 0.6894(8) 0.042(2) Uani 1 1 d . . . . .
H26A H 1.471870 -0.050697 0.683469 0.063 Uiso 1 1 calc R U . . .
H26B H 1.399738 -0.069672 0.684380 0.063 Uiso 1 1 calc R U . . .
H26C H 1.422851 -0.017594 0.758524 0.063 Uiso 1 1 calc R U . . .
C44 C 0.8628(4) 0.2433(4) 0.7829(7) 0.0337(19) Uani 1 1 d . . . . .
H17A H 0.846486 0.282693 0.777876 0.051 Uiso 1 1 calc R U . . .
H17B H 0.907338 0.244483 0.801865 0.051 Uiso 1 1 calc R U . . .
H17C H 0.839594 0.222205 0.838230 0.051 Uiso 1 1 calc R U . . .
C45 C 1.4921(4) -0.1402(3) 0.3271(9) 0.039(2) Uani 1 1 d . . . . .
H30A H 1.486511 -0.169846 0.382263 0.058 Uiso 1 1 calc R U . . .
H30B H 1.536693 -0.130654 0.320838 0.058 Uiso 1 1 calc R U . . .
H30C H 1.476711 -0.154801 0.258245 0.058 Uiso 1 1 calc R U . . .
C46 C 0.6202(4) 0.2034(3) 0.7408(7) 0.0320(17) Uani 1 1 d . . . . .
H53A H 0.617595 0.173993 0.797068 0.048 Uiso 1 1 calc R U . . .
H53B H 0.582898 0.201087 0.695150 0.048 Uiso 1 1 calc R U . . .
H53C H 0.622482 0.241626 0.773763 0.048 Uiso 1 1 calc R U . . .
N1 N 1.1702(2) 0.1720(2) 0.3799(5) 0.0151(10) Uani 1 1 d . . . . .
N1N N 0.9305(3) 0.3087(2) 0.5794(6) 0.0252(12) Uani 1 1 d . . . . .
N2 N 1.1754(2) 0.1094(2) 0.5844(5) 0.0148(10) Uani 1 1 d . . . . .
N2N N 0.2620(4) 0.3015(4) 0.0564(6) 0.057(2) Uani 1 1 d . . . . .
N3 N 1.2845(2) 0.0268(2) 0.2387(4) 0.0153(10) Uani 1 1 d . . . . .
N4 N 1.2230(2) -0.0726(2) 0.3955(4) 0.0131(9) Uani 1 1 d . . . . .
H901 H 1.195914 -0.097209 0.423002 0.020 Uiso 1 1 d . U . . .
O1 O 1.03326(19) 0.20604(18) 0.4265(4) 0.0150(9) Uani 1 1 d . . . . .
O1N O 0.9720(2) 0.2761(2) 0.6243(5) 0.0266(11) Uani 1 1 d . . . . .
O1S O 0.9557(2) 0.09499(18) 0.4394(4) 0.0195(9) Uani 1 1 d . . . . .
O2 O 0.9229(2) 0.2056(2) 0.3287(4) 0.0217(10) Uani 1 1 d . . . . .
O2N O 0.8989(2) 0.28584(18) 0.5022(4) 0.0224(10) Uani 1 1 d . . . . .
O2S O 1.05844(19) 0.07542(18) 0.4028(4) 0.0202(9) Uani 1 1 d . . . . .
O3 O 1.04054(19) 0.15931(19) 0.6115(4) 0.0170(9) Uani 1 1 d . . . . .
O3N O 0.9215(3) 0.3600(2) 0.6090(5) 0.0365(13) Uani 1 1 d . . . . .
O4 O 0.9402(2) 0.1195(2) 0.7090(4) 0.0207(9) Uani 1 1 d . . . . .
O4N O 0.2380(5) 0.2532(5) 0.0164(12) 0.105(3) Uani 1 1 d . U . . .
O5 O 1.3625(2) 0.0696(2) 0.4438(4) 0.0251(10) Uani 1 1 d . . . . .
H801 H 1.370394 0.077896 0.507665 0.038 Uiso 1 1 calc R U . . .
O5N O 0.2359(4) 0.3287(4) 0.1268(7) 0.073(3) Uani 1 1 d . . . . .
O6 O 1.4155(3) 0.0037(2) 0.6025(5) 0.0337(13) Uani 1 1 d . . . . .
O6N O 0.3181(3) 0.3132(4) 0.0264(10) 0.075(2) Uani 1 1 d . . . . .
O7 O 0.84483(18) 0.15425(17) 0.4992(3) 0.0158(9) Uani 1 1 d . . . . .
O8 O 0.8550(2) 0.2140(2) 0.6788(4) 0.0205(10) 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'
H H 0.0000 0.0000 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'
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
O7 Dy1 O1 137.32(16) . . ?
O7 Dy1 O3 143.73(15) . . ?
O1 Dy1 O3 65.96(15) . . ?
O7 Dy1 O1S 75.29(14) . . ?
O1 Dy1 O1S 81.44(15) . . ?
O3 Dy1 O1S 84.52(16) . . ?
O7 Dy1 O1N 123.75(15) . . ?
O1 Dy1 O1N 83.69(16) . . ?
O3 Dy1 O1N 78.55(16) . . ?
O1S Dy1 O1N 160.93(15) . . ?
O7 Dy1 O2N 84.53(14) . . ?
O1 Dy1 O2N 92.24(15) . . ?
O3 Dy1 O2N 127.66(15) . . ?
O1S Dy1 O2N 141.20(16) . . ?
O1N Dy1 O2N 51.08(15) . . ?
O7 Dy1 O2 74.47(15) . . ?
O1 Dy1 O2 64.96(15) . . ?
O3 Dy1 O2 128.66(15) . . ?
O1S Dy1 O2 74.35(17) . . ?
O1N Dy1 O2 109.78(17) . . ?
O2N Dy1 O2 68.41(15) . . ?
O7 Dy1 O4 85.99(15) . . ?
O1 Dy1 O4 127.12(14) . . ?
O3 Dy1 O4 62.06(14) . . ?
O1S Dy1 O4 84.67(16) . . ?
O1N Dy1 O4 94.95(17) . . ?
O2N Dy1 O4 127.10(15) . . ?
O2 Dy1 O4 154.23(15) . . ?
O7 Dy1 O8 62.49(14) . . ?
O1 Dy1 O8 151.27(14) . . ?
O3 Dy1 O8 111.37(15) . . ?
O1S Dy1 O8 127.28(14) . . ?
O1N Dy1 O8 68.10(15) . . ?
O2N Dy1 O8 66.20(14) . . ?
O2 Dy1 O8 118.76(15) . . ?
O4 Dy1 O8 63.34(14) . . ?
O7 Dy1 N1N 103.75(15) . . ?
O1 Dy1 N1N 89.41(15) . . ?
O3 Dy1 N1N 103.62(17) . . ?
O1S Dy1 N1N 164.14(19) . . ?
O1N Dy1 N1N 25.55(18) . . ?
O2N Dy1 N1N 25.63(17) . . ?
O2 Dy1 N1N 90.06(18) . . ?
O4 Dy1 N1N 111.15(17) . . ?
O8 Dy1 N1N 62.82(15) . . ?
O7 Dy1 Zn1 140.38(10) . . ?
O1 Dy1 Zn1 37.56(10) . . ?
O3 Dy1 Zn1 35.45(12) . . ?
O1S Dy1 Zn1 65.10(10) . . ?
O1N Dy1 Zn1 95.87(11) . . ?
O2N Dy1 Zn1 126.75(11) . . ?
O2 Dy1 Zn1 93.71(10) . . ?
O4 Dy1 Zn1 90.75(9) . . ?
O8 Dy1 Zn1 146.80(10) . . ?
N1N Dy1 Zn1 114.14(11) . . ?
O2S Zn1 O3 107.65(18) . . ?
O2S Zn1 O1 96.48(18) . . ?
O3 Zn1 O1 75.71(17) . . ?
O2S Zn1 N1 104.1(2) . . ?
O3 Zn1 N1 147.1(2) . . ?
O1 Zn1 N1 92.29(18) . . ?
O2S Zn1 N2 108.76(18) . . ?
O3 Zn1 N2 93.67(18) . . ?
O1 Zn1 N2 154.63(18) . . ?
N1 Zn1 N2 84.3(2) . . ?
O2S Zn1 Dy1 85.45(12) . . ?
O3 Zn1 Dy1 42.26(12) . . ?
O1 Zn1 Dy1 41.99(11) . . ?
N1 Zn1 Dy1 134.28(14) . . ?
N2 Zn1 Dy1 135.49(14) . . ?
O1 C1 C2 119.1(5) . . ?
O1 C1 C6 122.0(6) . . ?
C2 C1 C6 118.9(6) . . ?
O1S C1S O2S 125.0(6) . . ?
O1S C1S C2S 118.6(5) . . ?
O2S C1S C2S 116.4(5) . . ?
O2 C2 C1 113.3(6) . . ?
O2 C2 C3 125.0(6) . . ?
C1 C2 C3 121.7(6) . . ?
C1S C2S C2S 112.1(4) . 2_755 ?
C4 C3 C2 118.7(6) . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 C19 120.9(7) . . ?
C3 C4 C19 119.4(8) . . ?
C6 C5 C4 121.9(6) . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C7 122.4(6) . . ?
C1 C6 C7 118.3(6) . . ?
C6 C7 N1 112.7(5) . . ?
N1 C8 C9 110.5(5) . . ?
N2 C9 C8 112.0(4) . . ?
C11 C10 N2 113.1(5) . . ?
C12 C11 C16 119.2(6) . . ?
C12 C11 C10 121.2(6) . . ?
C16 C11 C10 119.6(6) . . ?
C11 C12 C13 123.0(6) . . ?
C12 C13 C14 117.7(7) . . ?
C12 C13 C20 122.0(7) . . ?
C14 C13 C20 120.3(7) . . ?
C15 C14 C13 119.5(6) . . ?
C14 C15 O4 125.7(6) . . ?
C14 C15 C16 122.3(6) . . ?
O4 C15 C16 111.9(6) . . ?
O3 C16 C11 123.1(6) . . ?
O3 C16 C15 118.9(6) . . ?
C11 C16 C15 118.0(6) . . ?
N1 C21 C22 118.6(5) . . ?
C21 C22 C23 107.9(5) . . ?
N3 C23 C22 111.7(5) . . ?
N3 C24 C25 111.4(5) . . ?
N4 C25 C24 116.1(5) . . ?
N4 C26 C27 110.2(4) . . ?
C26 C27 C28 114.3(5) . . ?
N2 C28 C27 116.1(5) . . ?
N3 C29 C30 112.0(5) . . ?
C35 C30 C31 118.1(6) . . ?
C35 C30 C29 119.5(6) . . ?
C31 C30 C29 122.3(7) . . ?
C32 C31 C30 121.1(7) . . ?
C31 C32 C33 120.2(7) . . ?
C31 C32 C45 120.7(8) . . ?
C33 C32 C45 119.1(7) . . ?
C32 C33 C34 119.7(7) . . ?
O6 C34 C35 115.7(6) . . ?
O6 C34 C33 124.5(7) . . ?
C35 C34 C33 119.8(7) . . ?
O5 C35 C34 121.1(7) . . ?
O5 C35 C30 118.0(6) . . ?
C34 C35 C30 121.0(6) . . ?
N4 C36 C37 110.4(5) 2_755 . ?
C38 C37 C42 120.1(6) . . ?
C38 C37 C36 121.4(5) . . ?
C42 C37 C36 118.6(5) . . ?
C39 C38 C37 121.4(6) . . ?
C38 C39 C40 119.3(6) . . ?
C38 C39 C46 120.8(6) . . ?
C40 C39 C46 119.8(7) . . ?
C41 C40 C39 119.4(6) . . ?
C40 C41 O8 125.4(6) . . ?
C40 C41 C42 122.3(6) . . ?
O8 C41 C42 112.3(5) . . ?
O7 C42 C37 122.8(5) . . ?
O7 C42 C41 119.7(5) . . ?
C37 C42 C41 117.5(5) . . ?
C8 N1 C21 113.4(5) . . ?
C8 N1 C7 110.4(5) . . ?
C21 N1 C7 111.4(5) . . ?
C8 N1 Zn1 103.0(4) . . ?
C21 N1 Zn1 106.8(3) . . ?
C7 N1 Zn1 111.6(4) . . ?
O3N N1N O2N 121.9(6) . . ?
O3N N1N O1N 122.0(7) . . ?
O2N N1N O1N 116.0(5) . . ?
O3N N1N Dy1 174.3(5) . . ?
O2N N1N Dy1 59.6(3) . . ?
O1N N1N Dy1 56.8(3) . . ?
C9 N2 C28 110.4(4) . . ?
C9 N2 C10 108.1(5) . . ?
C28 N2 C10 108.6(5) . . ?
C9 N2 Zn1 105.7(4) . . ?
C28 N2 Zn1 119.3(4) . . ?
C10 N2 Zn1 104.2(3) . . ?
O5N N2N O6N 121.9(9) . . ?
O5N N2N O4N 122.2(10) . . ?
O6N N2N O4N 115.3(10) . . ?
C23 N3 C29 109.7(5) . . ?
C23 N3 C24 110.7(5) . . ?
C29 N3 C24 110.7(5) . . ?
C26 N4 C25 114.8(5) . . ?
C26 N4 C36 112.0(5) . 2_755 ?
C25 N4 C36 113.1(5) . 2_755 ?
C1 O1 Zn1 114.4(4) . . ?
C1 O1 Dy1 125.0(4) . . ?
Zn1 O1 Dy1 100.46(17) . . ?
N1N O1N Dy1 97.7(4) . . ?
C1S O1S Dy1 136.1(4) . . ?
C2 O2 C17 114.9(5) . . ?
C2 O2 Dy1 116.9(4) . . ?
C17 O2 Dy1 126.2(4) . . ?
N1N O2N Dy1 94.7(3) . . ?
C1S O2S Zn1 124.0(4) . . ?
C16 O3 Zn1 121.5(3) . . ?
C16 O3 Dy1 128.7(4) . . ?
Zn1 O3 Dy1 102.3(2) . . ?
C15 O4 C18 115.3(5) . . ?
C15 O4 Dy1 117.3(4) . . ?
C18 O4 Dy1 127.4(4) . . ?
C34 O6 C43 117.2(6) . . ?
C42 O7 Dy1 130.3(4) . . ?
C41 O8 C44 116.3(5) . . ?
C41 O8 Dy1 114.4(4) . . ?
C44 O8 Dy1 129.3(4) . . ?
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 O7 2.227(4) . ?
Dy1 O1 2.286(4) . ?
Dy1 O3 2.313(4) . ?
Dy1 O1S 2.320(4) . ?
Dy1 O1N 2.456(5) . ?
Dy1 O2N 2.519(4) . ?
Dy1 O2 2.536(5) . ?
Dy1 O4 2.653(5) . ?
Dy1 O8 2.708(5) . ?
Dy1 N1N 2.910(5) . ?
Dy1 Zn1 3.3611(8) . ?
Zn1 O2S 1.979(4) . ?
Zn1 O3 1.995(5) . ?
Zn1 O1 2.083(4) . ?
Zn1 N1 2.101(5) . ?
Zn1 N2 2.190(5) . ?
C1 O1 1.337(8) . ?
C1 C2 1.396(9) . ?
C1 C6 1.404(9) . ?
C1S O1S 1.258(8) . ?
C1S O2S 1.265(7) . ?
C1S C2S 1.504(9) . ?
C2 O2 1.386(8) . ?
C2 C3 1.400(10) . ?
C2S C2S 1.539(11) 2_755 ?
C3 C4 1.391(10) . ?
C4 C5 1.390(10) . ?
C4 C19 1.513(10) . ?
C5 C6 1.383(10) . ?
C6 C7 1.502(9) . ?
C7 N1 1.502(8) . ?
C8 N1 1.478(8) . ?
C8 C9 1.532(8) . ?
C9 N2 1.481(7) . ?
C10 C11 1.500(9) . ?
C10 N2 1.512(8) . ?
C11 C12 1.381(10) . ?
C11 C16 1.397(9) . ?
C12 C13 1.382(11) . ?
C13 C14 1.416(10) . ?
C13 C20 1.466(13) . ?
C14 C15 1.368(10) . ?
C15 O4 1.397(8) . ?
C15 C16 1.404(9) . ?
C16 O3 1.341(8) . ?
C17 O2 1.433(8) . ?
C18 O4 1.445(8) . ?
C21 N1 1.487(8) . ?
C21 C22 1.514(8) . ?
C22 C23 1.550(9) . ?
C23 N3 1.475(8) . ?
C24 N3 1.486(8) . ?
C24 C25 1.531(8) . ?
C25 N4 1.501(8) . ?
C26 N4 1.500(7) . ?
C26 C27 1.523(8) . ?
C27 C28 1.539(9) . ?
C28 N2 1.493(7) . ?
C29 N3 1.481(8) . ?
C29 C30 1.493(10) . ?
C30 C35 1.392(11) . ?
C30 C31 1.412(9) . ?
C31 C32 1.377(11) . ?
C32 C33 1.383(12) . ?
C32 C45 1.522(10) . ?
C33 C34 1.403(10) . ?
C34 O6 1.374(10) . ?
C34 C35 1.386(10) . ?
C35 O5 1.372(8) . ?
C36 N4 1.510(7) 2_755 ?
C36 C37 1.514(9) . ?
C37 C38 1.389(9) . ?
C37 C42 1.406(8) . ?
C38 C39 1.388(10) . ?
C39 C40 1.396(10) . ?
C39 C46 1.517(9) . ?
C40 C41 1.379(9) . ?
C41 O8 1.380(7) . ?
C41 C42 1.406(9) . ?
C42 O7 1.330(7) . ?
C43 O6 1.434(10) . ?
C44 O8 1.445(9) . ?
N1N O3N 1.235(8) . ?
N1N O2N 1.263(8) . ?
N1N O1N 1.267(8) . ?
N2N O5N 1.192(11) . ?
N2N O6N 1.256(10) . ?
N2N O4N 1.303(13) . ?
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
_platon_squeeze_void_content
1 0.000 0.500 -0.061 556 151 ' '
2 0.500 1.000 -0.061 556 151 ' '
3 0.000 0.000 0.613 24 1 ' '
4 0.500 0.500 0.613 24 1 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 2.872
0 0 1 3.616
