#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:21:09 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/02/3000254.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_3000254
loop_
_publ_author_name
'Esteban-Parra, Ginés M.'
'Moscoso, Inmaculada'
'Cepeda, Javier'
'García, Jose A.'
'Sánchez-Moreno, Manuel'
'Rodríguez-Diéguez, Antonio'
'Quirós, Miguel'
_publ_section_title
;
 Lanthanide(III) Based Complexes Containing
 5,7-Dimethyl-1,2,4-triazolo[1,5-a ]pyrimidine as Long-Lived
 Photoluminescent Antiparasitic Agents
;
_journal_issue                   3
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              308
_journal_paper_doi               10.1002/ejic.201901119
_journal_volume                  2020
_journal_year                    2020
_chemical_formula_moiety         'Dy H6 N3 O12, 3(C7 H8 N4)'
_chemical_formula_sum            'C21 H30 Dy N15 O12'
_chemical_formula_weight         847.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.5403(18)
_cell_length_b                   16.3831(12)
_cell_length_c                   28.2358(19)
_cell_measurement_reflns_used    9093
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.52
_cell_volume                     12922.7(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            107209
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.788
_diffrn_reflns_theta_min         2.165
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2014/5 (Bruker, 2014)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6768
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         16709
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0377
_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)+(0.0100P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10694
_reflns_number_total             16709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dydmtp.cif
_cod_data_source_block           dydmtp
_cod_depositor_comments
'Releasing structure 3000254 into public domain as published material.'
_cod_database_code               3000254
_cod_database_fobs_code          3000254
_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   0.554
_shelx_estimated_absorpt_t_max   0.672
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.47566(2) 0.49795(2) 0.40023(2) 0.00911(4) Uani 1 1 d . . . . .
O1W O 0.51995(9) 0.51202(16) 0.34039(10) 0.0182(6) Uani 1 1 d D . . . .
H11W H 0.5266(13) 0.4744(17) 0.3228(12) 0.022 Uiso 1 1 d D U . . .
H12W H 0.5286(13) 0.5553(14) 0.3289(13) 0.022 Uiso 1 1 d D U . . .
O2W O 0.43725(8) 0.39792(16) 0.34665(9) 0.0146(6) Uani 1 1 d D . . . .
H21W H 0.4079(5) 0.402(2) 0.3349(12) 0.018 Uiso 1 1 d D U . . .
H22W H 0.4527(11) 0.3633(18) 0.3345(13) 0.018 Uiso 1 1 d D U . . .
O3W O 0.42495(8) 0.58349(16) 0.34749(9) 0.0147(6) Uani 1 1 d D . . . .
H31W H 0.3952(4) 0.580(2) 0.3420(13) 0.018 Uiso 1 1 d D U . . .
H32W H 0.4351(12) 0.6213(16) 0.3326(12) 0.018 Uiso 1 1 d D U . . .
N1N N 0.51093(9) 0.34470(19) 0.44153(11) 0.0147(7) Uani 1 1 d . . . . .
O1N O 0.52851(7) 0.37814(15) 0.40806(9) 0.0135(5) Uani 1 1 d . . . . .
O2N O 0.48073(7) 0.38690(15) 0.45832(9) 0.0140(5) Uani 1 1 d . . . . .
O3N O 0.52238(9) 0.27591(15) 0.45596(10) 0.0210(6) Uani 1 1 d . . . . .
N2N N 0.40007(10) 0.53747(18) 0.44827(11) 0.0125(6) Uani 1 1 d . . . . .
O4N O 0.39601(8) 0.47947(14) 0.41756(9) 0.0133(6) Uani 1 1 d . . . . .
O5N O 0.44120(8) 0.57030(15) 0.46036(9) 0.0139(5) Uani 1 1 d . . . . .
O6N O 0.36585(8) 0.56080(16) 0.46487(9) 0.0202(6) Uani 1 1 d . . . . .
N3N N 0.54956(9) 0.61156(18) 0.43875(11) 0.0119(6) Uani 1 1 d . . . . .
O7N O 0.51179(8) 0.63445(15) 0.40930(9) 0.0128(5) Uani 1 1 d . . . . .
O8N O 0.55022(8) 0.53891(15) 0.45392(9) 0.0151(5) Uani 1 1 d . . . . .
O9N O 0.58332(8) 0.65861(17) 0.45166(10) 0.0220(6) Uani 1 1 d . . . . .
Dy2 Dy 0.79638(2) 0.49798(2) 0.34270(2) 0.00906(4) Uani 1 1 d . . . . .
O4W O 0.74700(9) 0.51471(15) 0.39767(10) 0.0174(6) Uani 1 1 d D . . . .
H41W H 0.7392(13) 0.5587(13) 0.4085(13) 0.021 Uiso 1 1 d D U . . .
H42W H 0.7354(12) 0.4763(16) 0.4110(13) 0.021 Uiso 1 1 d D U . . .
O5W O 0.83143(8) 0.40006(16) 0.39814(10) 0.0163(6) Uani 1 1 d D . . . .
H51W H 0.8606(5) 0.398(2) 0.4104(13) 0.020 Uiso 1 1 d D U . . .
H52W H 0.8172(12) 0.3613(16) 0.4088(13) 0.020 Uiso 1 1 d D U . . .
O6W O 0.84619(8) 0.58419(16) 0.39621(9) 0.0153(6) Uani 1 1 d D . . . .
H61W H 0.8745(5) 0.575(2) 0.4092(12) 0.018 Uiso 1 1 d D U . . .
H62W H 0.8356(12) 0.6244(15) 0.4089(13) 0.018 Uiso 1 1 d D U . . .
N4N N 0.87637(10) 0.53056(19) 0.29851(11) 0.0143(6) Uani 1 1 d . . . . .
O10N O 0.87939(8) 0.47951(14) 0.33235(8) 0.0126(5) Uani 1 1 d . . . . .
O11N O 0.83506(8) 0.56149(16) 0.28255(9) 0.0172(6) Uani 1 1 d . . . . .
O12N O 0.91116(9) 0.54952(18) 0.28167(10) 0.0263(7) Uani 1 1 d . . . . .
N5N N 0.76215(10) 0.34477(18) 0.30170(11) 0.0132(6) Uani 1 1 d . . . . .
O13N O 0.74256(8) 0.37981(15) 0.33320(9) 0.0128(5) Uani 1 1 d . . . . .
O14N O 0.79390(8) 0.38628(15) 0.28656(9) 0.0149(5) Uani 1 1 d . . . . .
O15N O 0.75127(9) 0.27542(16) 0.28759(9) 0.0213(6) Uani 1 1 d . . . . .
N6N N 0.72365(10) 0.60746(19) 0.29632(11) 0.0160(7) Uani 1 1 d . . . . .
O16N O 0.75887(8) 0.63246(15) 0.32892(9) 0.0144(6) Uani 1 1 d . . . . .
O17N O 0.72673(8) 0.53410(15) 0.28217(9) 0.0160(5) Uani 1 1 d . . . . .
O18N O 0.68937(8) 0.65112(17) 0.28074(10) 0.0253(7) Uani 1 1 d . . . . .
N1A N 0.58680(10) 0.7841(2) 0.31662(12) 0.0205(7) Uani 1 1 d . . . . .
C2A C 0.58887(12) 0.7036(2) 0.31602(14) 0.0206(9) Uani 1 1 d . . . . .
H2A H 0.6184 0.6758 0.3177 0.025 Uiso 1 1 d R U . . .
N3A N 0.54708(10) 0.6623(2) 0.31279(12) 0.0170(7) Uani 1 1 d . . . . .
C3AA C 0.51533(12) 0.7226(2) 0.31115(13) 0.0132(8) Uani 1 1 d . . . . .
N4A N 0.46749(10) 0.71734(19) 0.30748(11) 0.0140(7) Uani 1 1 d . . . . .
C5A C 0.44423(12) 0.7875(2) 0.30618(13) 0.0150(8) Uani 1 1 d . . . . .
C51A C 0.39066(12) 0.7834(2) 0.30086(14) 0.0209(9) Uani 1 1 d . . . . .
H51A H 0.3805 0.7262 0.3005 0.025 Uiso 1 1 d R U . . .
H52A H 0.3753 0.8098 0.2705 0.025 Uiso 1 1 d R U . . .
H53A H 0.3813 0.8117 0.3281 0.025 Uiso 1 1 d R U . . .
C6A C 0.46723(13) 0.8643(2) 0.30891(13) 0.0188(8) Uani 1 1 d . . . . .
H6A H 0.4489 0.9128 0.3081 0.023 Uiso 1 1 d R U . . .
C7A C 0.51570(13) 0.8697(2) 0.31253(13) 0.0179(8) Uani 1 1 d . . . . .
C71A C 0.54441(14) 0.9461(2) 0.31530(16) 0.0271(9) Uani 1 1 d . . . . .
H71A H 0.5695 0.9455 0.3447 0.033 Uiso 1 1 d R U . . .
H72A H 0.5234 0.9932 0.3161 0.033 Uiso 1 1 d R U . . .
H73A H 0.5591 0.9500 0.2869 0.033 Uiso 1 1 d R U . . .
N8A N 0.53853(10) 0.79617(19) 0.31324(11) 0.0145(7) Uani 1 1 d . . . . .
N1B N 0.53837(12) 0.1658(2) 0.31988(12) 0.0249(8) Uani 1 1 d . . . . .
C2B C 0.49549(14) 0.1977(3) 0.31789(15) 0.0238(9) Uani 1 1 d . . . . .
H2B H 0.4692 0.1649 0.3222 0.029 Uiso 1 1 d R U . . .
N3B N 0.49054(10) 0.2792(2) 0.30970(11) 0.0173(7) Uani 1 1 d . . . . .
C3AB C 0.53499(12) 0.3018(2) 0.30655(13) 0.0144(8) Uani 1 1 d . . . . .
N4B N 0.55093(10) 0.3762(2) 0.29822(11) 0.0171(7) Uani 1 1 d . . . . .
C5B C 0.59687(13) 0.3812(3) 0.29564(14) 0.0243(9) Uani 1 1 d . . . . .
C51B C 0.61485(16) 0.4637(3) 0.28512(17) 0.0395(13) Uani 1 1 d . . . . .
H51B H 0.6049 0.4754 0.2505 0.047 Uiso 1 1 d R U . . .
H52B H 0.6499 0.4646 0.2944 0.047 Uiso 1 1 d R U . . .
H53B H 0.6016 0.5052 0.3037 0.047 Uiso 1 1 d R U . . .
C6B C 0.62761(13) 0.3131(3) 0.30225(15) 0.0285(11) Uani 1 1 d . . . . .
H6B H 0.6603 0.3201 0.3006 0.034 Uiso 1 1 d R U . . .
C7B C 0.61179(13) 0.2380(3) 0.31104(14) 0.0252(10) Uani 1 1 d . . . . .
C71B C 0.63999(15) 0.1611(3) 0.31892(16) 0.0401(13) Uani 1 1 d . . . . .
H71B H 0.6274 0.1223 0.2930 0.048 Uiso 1 1 d R U . . .
H72B H 0.6377 0.1373 0.3502 0.048 Uiso 1 1 d R U . . .
H73B H 0.6736 0.1731 0.3187 0.048 Uiso 1 1 d R U . . .
N8B N 0.56383(10) 0.2338(2) 0.31239(11) 0.0192(7) Uani 1 1 d . . . . .
N1C N 0.25070(10) 0.55459(19) 0.33008(11) 0.0168(7) Uani 1 1 d . . . . .
C2C C 0.29057(12) 0.5958(2) 0.33025(13) 0.0159(8) Uani 1 1 d . . . . .
H2C H 0.2914 0.6537 0.3324 0.019 Uiso 1 1 d R U . . .
N3C N 0.33008(10) 0.55189(19) 0.32730(11) 0.0146(7) Uani 1 1 d . . . . .
C3AC C 0.31403(12) 0.4757(2) 0.32418(12) 0.0118(8) Uani 1 1 d . . . . .
N4C N 0.33777(10) 0.40607(19) 0.31947(10) 0.0127(6) Uani 1 1 d . . . . .
C5C C 0.31264(11) 0.3376(2) 0.31690(12) 0.0118(7) Uani 1 1 d . . . . .
C51C C 0.33752(12) 0.2589(2) 0.31026(13) 0.0150(8) Uani 1 1 d . . . . .
H51C H 0.3707 0.2702 0.3081 0.018 Uiso 1 1 d R U . . .
H52C H 0.3210 0.2321 0.2805 0.018 Uiso 1 1 d R U . . .
H53C H 0.3371 0.2230 0.3379 0.018 Uiso 1 1 d R U . . .
C6C C 0.26338(11) 0.3363(2) 0.31917(12) 0.0139(7) Uani 1 1 d . . . . .
H6C H 0.2471 0.2855 0.3181 0.017 Uiso 1 1 d R U . . .
C7C C 0.23937(11) 0.4062(2) 0.32307(12) 0.0133(7) Uani 1 1 d . . . . .
C71C C 0.18761(12) 0.4153(3) 0.32355(14) 0.0222(9) Uani 1 1 d . . . . .
H71C H 0.1720 0.4474 0.2954 0.027 Uiso 1 1 d R U . . .
H72C H 0.1839 0.4432 0.3533 0.027 Uiso 1 1 d R U . . .
H73C H 0.1727 0.3612 0.3222 0.027 Uiso 1 1 d R U . . .
N8C N 0.26611(9) 0.47603(17) 0.32595(10) 0.0115(6) Uani 1 1 d . . . . .
N1D N 0.69456(10) 0.7924(2) 0.44442(11) 0.0175(7) Uani 1 1 d . . . . .
C2D C 0.68842(12) 0.7136(2) 0.43532(13) 0.0176(8) Uani 1 1 d . . . . .
H2D H 0.6580 0.6884 0.4326 0.021 Uiso 1 1 d R U . . .
N3D N 0.72750(10) 0.67007(19) 0.42984(11) 0.0136(7) Uani 1 1 d . . . . .
C3AD C 0.76154(12) 0.7271(2) 0.43542(13) 0.0119(7) Uani 1 1 d . . . . .
N4D N 0.80826(9) 0.71828(18) 0.43316(10) 0.0121(6) Uani 1 1 d . . . . .
C5D C 0.83484(12) 0.7856(2) 0.44042(12) 0.0146(8) Uani 1 1 d . . . . .
C51D C 0.88673(11) 0.7775(2) 0.43795(14) 0.0198(9) Uani 1 1 d . . . . .
H51D H 0.9067 0.7882 0.4700 0.024 Uiso 1 1 d R U . . .
H52D H 0.8945 0.8170 0.4146 0.024 Uiso 1 1 d R U . . .
H53D H 0.8929 0.7221 0.4276 0.024 Uiso 1 1 d R U . . .
C6D C 0.81625(12) 0.8623(2) 0.45054(13) 0.0167(8) Uani 1 1 d . . . . .
H6D H 0.8369 0.9083 0.4561 0.020 Uiso 1 1 d R U . . .
C7D C 0.76946(13) 0.8712(2) 0.45246(13) 0.0157(8) Uani 1 1 d . . . . .
C71D C 0.74493(14) 0.9485(2) 0.46274(15) 0.0253(9) Uani 1 1 d . . . . .
H71D H 0.7678 0.9938 0.4663 0.030 Uiso 1 1 d R U . . .
H72D H 0.7331 0.9421 0.4927 0.030 Uiso 1 1 d R U . . .
H73D H 0.7180 0.9599 0.4359 0.030 Uiso 1 1 d R U . . .
N8D N 0.74275(10) 0.80071(19) 0.44462(11) 0.0134(7) Uani 1 1 d . . . . .
N1E N 0.74172(11) 0.16341(19) 0.44867(11) 0.0177(7) Uani 1 1 d . . . . .
C2E C 0.78128(13) 0.1996(2) 0.44220(13) 0.0178(8) Uani 1 1 d . . . . .
H2E H 0.8100 0.1699 0.4431 0.021 Uiso 1 1 d R U . . .
N3E N 0.77895(10) 0.28192(19) 0.43417(11) 0.0148(7) Uani 1 1 d . . . . .
C3AE C 0.73341(12) 0.2985(2) 0.43527(13) 0.0124(8) Uani 1 1 d . . . . .
N4E N 0.71090(9) 0.37148(19) 0.42889(10) 0.0123(6) Uani 1 1 d . . . . .
C5E C 0.66453(11) 0.3707(2) 0.43050(12) 0.0139(8) Uani 1 1 d . . . . .
C51E C 0.63888(13) 0.4510(2) 0.42224(14) 0.0219(9) Uani 1 1 d . . . . .
H51E H 0.6336 0.4723 0.4531 0.026 Uiso 1 1 d R U . . .
H52E H 0.6080 0.4432 0.4001 0.026 Uiso 1 1 d R U . . .
H53E H 0.6583 0.4898 0.4081 0.026 Uiso 1 1 d R U . . .
C6E C 0.64026(12) 0.2992(2) 0.43952(13) 0.0187(8) Uani 1 1 d . . . . .
H6E H 0.6072 0.3019 0.4402 0.022 Uiso 1 1 d R U . . .
C7E C 0.66333(12) 0.2266(2) 0.44708(13) 0.0169(8) Uani 1 1 d . . . . .
C71E C 0.64288(14) 0.1467(3) 0.45799(15) 0.0261(9) Uani 1 1 d . . . . .
H71E H 0.6572 0.1301 0.4911 0.031 Uiso 1 1 d R U . . .
H72E H 0.6497 0.1053 0.4353 0.031 Uiso 1 1 d R U . . .
H73E H 0.6082 0.1521 0.4547 0.031 Uiso 1 1 d R U . . .
N8E N 0.71080(10) 0.22851(18) 0.44389(11) 0.0126(6) Uani 1 1 d . . . . .
N1F N 1.02505(10) 0.5447(2) 0.44373(12) 0.0189(7) Uani 1 1 d . . . . .
C2F C 0.98568(12) 0.5895(2) 0.43706(13) 0.0170(8) Uani 1 1 d . . . . .
H2F H 0.9869 0.6474 0.4362 0.020 Uiso 1 1 d R U . . .
N3F N 0.94351(10) 0.54893(19) 0.43137(11) 0.0141(7) Uani 1 1 d . . . . .
C3AF C 0.95715(12) 0.4713(2) 0.43498(13) 0.0114(7) Uani 1 1 d . . . . .
N4F N 0.93002(10) 0.40330(18) 0.43224(10) 0.0127(6) Uani 1 1 d . . . . .
C5F C 0.95291(12) 0.3328(2) 0.43647(12) 0.0145(8) Uani 1 1 d . . . . .
C51F C 0.92344(13) 0.2564(2) 0.43338(14) 0.0207(8) Uani 1 1 d . . . . .
H51F H 0.9287 0.2302 0.4652 0.025 Uiso 1 1 d R U . . .
H52F H 0.9329 0.2189 0.4099 0.025 Uiso 1 1 d R U . . .
H53F H 0.8895 0.2702 0.4230 0.025 Uiso 1 1 d R U . . .
C6F C 1.00394(12) 0.3269(2) 0.44417(13) 0.0176(8) Uani 1 1 d . . . . .
H6F H 1.0188 0.2748 0.4472 0.021 Uiso 1 1 d R U . . .
C7F C 1.03112(12) 0.3952(2) 0.44722(13) 0.0175(8) Uani 1 1 d . . . . .
C71F C 1.08467(12) 0.3991(3) 0.45587(15) 0.0284(10) Uani 1 1 d . . . . .
H71F H 1.0972 0.4231 0.4877 0.034 Uiso 1 1 d R U . . .
H72F H 1.0944 0.4327 0.4308 0.034 Uiso 1 1 d R U . . .
H73F H 1.0974 0.3438 0.4547 0.034 Uiso 1 1 d R U . . .
N8F N 1.00640(10) 0.46746(19) 0.44252(11) 0.0136(6) 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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1W Dy1 O3W 80.44(9) . .
O1W Dy1 O2W 81.49(9) . .
O3W Dy1 O2W 81.97(9) . .
O1W Dy1 O2N 126.80(9) . .
O3W Dy1 O2N 145.74(8) . .
O2W Dy1 O2N 82.40(9) . .
O1W Dy1 O5N 144.79(9) . .
O3W Dy1 O5N 82.29(9) . .
O2W Dy1 O5N 125.98(8) . .
O2N Dy1 O5N 82.58(8) . .
O1W Dy1 O4N 145.84(9) . .
O3W Dy1 O4N 73.72(8) . .
O2W Dy1 O4N 73.20(8) . .
O2N Dy1 O4N 72.63(7) . .
O5N Dy1 O4N 52.79(8) . .
O1W Dy1 O8N 83.64(9) . .
O3W Dy1 O8N 125.59(9) . .
O2W Dy1 O8N 145.70(8) . .
O2N Dy1 O8N 82.12(8) . .
O5N Dy1 O8N 81.86(8) . .
O4N Dy1 O8N 129.73(8) . .
O1W Dy1 O7N 72.86(9) . .
O3W Dy1 O7N 73.16(8) . .
O2W Dy1 O7N 146.64(9) . .
O2N Dy1 O7N 130.18(8) . .
O5N Dy1 O7N 72.84(8) . .
O4N Dy1 O7N 118.75(8) . .
O8N Dy1 O7N 52.43(8) . .
O1W Dy1 O1N 74.27(9) . .
O3W Dy1 O1N 146.10(9) . .
O2W Dy1 O1N 72.36(8) . .
O2N Dy1 O1N 52.53(8) . .
O5N Dy1 O1N 130.82(8) . .
O4N Dy1 O1N 117.56(8) . .
O8N Dy1 O1N 73.91(8) . .
O7N Dy1 O1N 118.77(8) . .
Dy1 O1W H11W 126(3) . .
Dy1 O1W H12W 128(3) . .
H11W O1W H12W 106(4) . .
Dy1 O2W H21W 120(3) . .
Dy1 O2W H22W 122(3) . .
H21W O2W H22W 118(4) . .
Dy1 O3W H31W 123(3) . .
Dy1 O3W H32W 123(3) . .
H31W O3W H32W 114(4) . .
O3N N1N O2N 122.3(3) . .
O3N N1N O1N 121.5(3) . .
O2N N1N O1N 116.2(3) . .
N1N O1N Dy1 94.70(18) . .
N1N O2N Dy1 96.12(19) . .
O6N N2N O5N 121.9(3) . .
O6N N2N O4N 121.5(3) . .
O5N N2N O4N 116.6(3) . .
N2N O4N Dy1 94.90(17) . .
N2N O5N Dy1 95.11(18) . .
O9N N3N O8N 122.2(3) . .
O9N N3N O7N 121.0(3) . .
O8N N3N O7N 116.7(3) . .
N3N O7N Dy1 94.65(18) . .
N3N O8N Dy1 95.62(18) . .
O4W Dy2 O5W 82.36(9) . .
O4W Dy2 O6W 82.40(9) . .
O5W Dy2 O6W 81.95(9) . .
O4W Dy2 O14N 126.15(8) . .
O5W Dy2 O14N 82.50(9) . .
O6W Dy2 O14N 144.95(8) . .
O4W Dy2 O17N 85.39(9) . .
O5W Dy2 O17N 145.65(9) . .
O6W Dy2 O17N 127.98(9) . .
O14N Dy2 O17N 79.15(8) . .
O4W Dy2 O11N 147.13(9) . .
O5W Dy2 O11N 124.79(8) . .
O6W Dy2 O11N 83.68(9) . .
O14N Dy2 O11N 79.79(8) . .
O17N Dy2 O11N 80.04(8) . .
O4W Dy2 O16N 72.15(8) . .
O5W Dy2 O16N 147.61(9) . .
O6W Dy2 O16N 75.27(8) . .
O14N Dy2 O16N 128.74(8) . .
O17N Dy2 O16N 52.88(8) . .
O11N Dy2 O16N 75.57(8) . .
O4W Dy2 O13N 73.33(8) . .
O5W Dy2 O13N 72.65(8) . .
O6W Dy2 O13N 146.69(9) . .
O14N Dy2 O13N 52.82(8) . .
O17N Dy2 O13N 73.12(8) . .
O11N Dy2 O13N 128.55(8) . .
O16N Dy2 O13N 116.74(8) . .
O4W Dy2 O10N 145.64(9) . .
O5W Dy2 O10N 72.72(8) . .
O6W Dy2 O10N 71.18(8) . .
O14N Dy2 O10N 74.26(7) . .
O17N Dy2 O10N 128.19(8) . .
O11N Dy2 O10N 52.19(8) . .
O16N Dy2 O10N 119.46(8) . .
O13N Dy2 O10N 119.09(8) . .
Dy2 O4W H41W 127(3) . .
Dy2 O4W H42W 124(3) . .
H41W O4W H42W 109(4) . .
Dy2 O5W H51W 124(3) . .
Dy2 O5W H52W 126(3) . .
H51W O5W H52W 110(4) . .
Dy2 O6W H61W 125(3) . .
Dy2 O6W H62W 122(3) . .
H61W O6W H62W 112(4) . .
O12N N4N O10N 121.8(3) . .
O12N N4N O11N 121.7(3) . .
O10N N4N O11N 116.5(3) . .
N4N O10N Dy2 95.17(17) . .
N4N O11N Dy2 95.83(18) . .
O15N N5N O14N 122.5(3) . .
O15N N5N O13N 121.7(3) . .
O14N N5N O13N 115.8(3) . .
N5N O13N Dy2 94.42(18) . .
N5N O14N Dy2 96.42(19) . .
O18N N6N O17N 122.8(3) . .
O18N N6N O16N 121.6(3) . .
O17N N6N O16N 115.6(3) . .
N6N O16N Dy2 94.57(19) . .
N6N O17N Dy2 96.24(19) . .
C2A N1A N8A 100.9(3) . .
N1A C2A N3A 117.3(3) . .
N1A C2A H2A 121.3 . .
N3A C2A H2A 121.4 . .
C3AA N3A C2A 102.3(3) . .
N3A C3AA N4A 128.6(3) . .
N3A C3AA N8A 109.3(3) . .
N4A C3AA N8A 122.1(3) . .
C5A N4A C3AA 116.1(3) . .
N4A C5A C6A 123.1(3) . .
N4A C5A C51A 117.2(3) . .
C6A C5A C51A 119.7(3) . .
C5A C51A H51A 109.5 . .
C5A C51A H52A 109.4 . .
H51A C51A H52A 109.5 . .
C5A C51A H53A 109.5 . .
H51A C51A H53A 109.5 . .
H52A C51A H53A 109.5 . .
C7A C6A C5A 120.8(3) . .
C7A C6A H6A 119.5 . .
C5A C6A H6A 119.7 . .
N8A C7A C6A 114.5(3) . .
N8A C7A C71A 119.0(3) . .
C6A C7A C71A 126.5(4) . .
C7A C71A H71A 109.6 . .
C7A C71A H72A 109.3 . .
H71A C71A H72A 109.5 . .
C7A C71A H73A 109.5 . .
H71A C71A H73A 109.5 . .
H72A C71A H73A 109.5 . .
C7A N8A C3AA 123.3(3) . .
C7A N8A N1A 126.5(3) . .
C3AA N8A N1A 110.2(3) . .
C2B N1B N8B 100.8(3) . .
N1B C2B N3B 117.4(4) . .
N1B C2B H2B 121.2 . .
N3B C2B H2B 121.4 . .
C3AB N3B C2B 102.5(3) . .
N4B C3AB N3B 128.5(3) . .
N4B C3AB N8B 122.8(3) . .
N3B C3AB N8B 108.6(3) . .
C5B N4B C3AB 116.2(3) . .
N4B C5B C6B 122.5(4) . .
N4B C5B C51B 116.7(4) . .
C6B C5B C51B 120.8(4) . .
C5B C51B H51B 109.5 . .
C5B C51B H52B 109.4 . .
H51B C51B H52B 109.5 . .
C5B C51B H53B 109.5 . .
H51B C51B H53B 109.5 . .
H52B C51B H53B 109.5 . .
C7B C6B C5B 121.6(3) . .
C7B C6B H6B 119.1 . .
C5B C6B H6B 119.3 . .
C6B C7B N8B 114.9(4) . .
C6B C7B C71B 127.5(4) . .
N8B C7B C71B 117.6(4) . .
C7B C71B H71B 109.5 . .
C7B C71B H72B 109.7 . .
H71B C71B H72B 109.5 . .
C7B C71B H73B 109.2 . .
H71B C71B H73B 109.5 . .
H72B C71B H73B 109.5 . .
N1B N8B C3AB 110.7(3) . .
N1B N8B C7B 127.3(3) . .
C3AB N8B C7B 122.0(3) . .
C2C N1C N8C 100.9(3) . .
N1C C2C N3C 117.1(3) . .
N1C C2C H2C 121.4 . .
N3C C2C H2C 121.5 . .
C3AC N3C C2C 102.9(3) . .
N3C C3AC N4C 129.0(3) . .
N3C C3AC N8C 109.0(3) . .
N4C C3AC N8C 122.0(3) . .
C5C N4C C3AC 116.4(3) . .
N4C C5C C6C 122.6(3) . .
N4C C5C C51C 118.0(3) . .
C6C C5C C51C 119.4(3) . .
C5C C51C H51C 109.5 . .
C5C C51C H52C 109.5 . .
H51C C51C H52C 109.5 . .
C5C C51C H53C 109.4 . .
H51C C51C H53C 109.5 . .
H52C C51C H53C 109.5 . .
C7C C6C C5C 120.9(3) . .
C7C C6C H6C 119.5 . .
C5C C6C H6C 119.6 . .
C6C C7C N8C 115.3(3) . .
C6C C7C C71C 127.3(3) . .
N8C C7C C71C 117.3(3) . .
C7C C71C H71C 109.4 . .
C7C C71C H72C 109.6 . .
H71C C71C H72C 109.5 . .
C7C C71C H73C 109.4 . .
H71C C71C H73C 109.5 . .
H72C C71C H73C 109.5 . .
C7C N8C N1C 127.2(3) . .
C7C N8C C3AC 122.7(3) . .
N1C N8C C3AC 110.2(3) . .
C2D N1D N8D 100.9(3) . .
N1D C2D N3D 117.1(3) . .
N1D C2D H2D 121.5 . .
N3D C2D H2D 121.4 . .
C3AD N3D C2D 102.4(3) . .
N3D C3AD N4D 128.3(3) . .
N3D C3AD N8D 109.6(3) . .
N4D C3AD N8D 122.1(3) . .
C5D N4D C3AD 116.1(3) . .
N4D C5D C6D 122.8(3) . .
N4D C5D C51D 117.1(3) . .
C6D C5D C51D 120.1(3) . .
C5D C51D H51D 109.5 . .
C5D C51D H52D 109.4 . .
H51D C51D H52D 109.5 . .
C5D C51D H53D 109.5 . .
H51D C51D H53D 109.5 . .
H52D C51D H53D 109.5 . .
C7D C6D C5D 121.1(3) . .
C7D C6D H6D 119.4 . .
C5D C6D H6D 119.4 . .
C6D C7D N8D 114.9(3) . .
C6D C7D C71D 126.9(3) . .
N8D C7D C71D 118.2(3) . .
C7D C71D H71D 109.4 . .
C7D C71D H72D 109.5 . .
H71D C71D H72D 109.5 . .
C7D C71D H73D 109.5 . .
H71D C71D H73D 109.5 . .
H72D C71D H73D 109.5 . .
C3AD N8D C7D 123.0(3) . .
C3AD N8D N1D 110.0(3) . .
C7D N8D N1D 127.0(3) . .
C2E N1E N8E 100.8(3) . .
N1E C2E N3E 116.9(3) . .
N1E C2E H2E 121.5 . .
N3E C2E H2E 121.6 . .
C3AE N3E C2E 102.2(3) . .
N3E C3AE N4E 128.0(3) . .
N3E C3AE N8E 109.4(3) . .
N4E C3AE N8E 122.6(3) . .
C5E N4E C3AE 115.8(3) . .
N4E C5E C6E 122.7(3) . .
N4E C5E C51E 116.3(3) . .
C6E C5E C51E 120.9(3) . .
C5E C51E H51E 109.5 . .
C5E C51E H52E 109.4 . .
H51E C51E H52E 109.5 . .
C5E C51E H53E 109.5 . .
H51E C51E H53E 109.5 . .
H52E C51E H53E 109.5 . .
C7E C6E C5E 121.1(3) . .
C7E C6E H6E 119.4 . .
C5E C6E H6E 119.5 . .
C6E C7E N8E 115.0(3) . .
C6E C7E C71E 127.2(3) . .
N8E C7E C71E 117.7(3) . .
C7E C71E H71E 109.6 . .
C7E C71E H72E 109.5 . .
H71E C71E H72E 109.5 . .
C7E C71E H73E 109.4 . .
H71E C71E H73E 109.5 . .
H72E C71E H73E 109.5 . .
C3AE N8E N1E 110.7(3) . .
C3AE N8E C7E 122.7(3) . .
N1E N8E C7E 126.7(3) . .
C2F N1F N8F 101.2(3) . .
N1F C2F N3F 116.9(3) . .
N1F C2F H2F 121.5 . .
N3F C2F H2F 121.6 . .
C3AF N3F C2F 102.8(3) . .
N3F C3AF N4F 129.1(3) . .
N3F C3AF N8F 109.2(3) . .
N4F C3AF N8F 121.7(3) . .
C5F N4F C3AF 116.7(3) . .
N4F C5F C6F 122.8(3) . .
N4F C5F C51F 117.6(3) . .
C6F C5F C51F 119.6(3) . .
C5F C51F H51F 109.4 . .
C5F C51F H52F 109.5 . .
H51F C51F H52F 109.5 . .
C5F C51F H53F 109.4 . .
H51F C51F H53F 109.5 . .
H52F C51F H53F 109.5 . .
C7F C6F C5F 120.4(3) . .
C7F C6F H6F 119.8 . .
C5F C6F H6F 119.8 . .
C6F C7F N8F 115.5(3) . .
C6F C7F C71F 126.7(4) . .
N8F C7F C71F 117.8(3) . .
C7F C71F H71F 109.7 . .
C7F C71F H72F 109.6 . .
H71F C71F H72F 109.5 . .
C7F C71F H73F 109.1 . .
H71F C71F H73F 109.5 . .
H72F C71F H73F 109.5 . .
N1F N8F C7F 127.3(3) . .
N1F N8F C3AF 109.9(3) . .
C7F N8F C3AF 122.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1W 2.320(2) .
Dy1 O3W 2.322(3) .
Dy1 O2W 2.345(3) .
Dy1 O2N 2.434(2) .
Dy1 O5N 2.437(2) .
Dy1 O4N 2.440(2) .
Dy1 O8N 2.440(2) .
Dy1 O7N 2.454(2) .
Dy1 O1N 2.458(2) .
O1W H11W 0.836(10) .
O1W H12W 0.837(10) .
O2W H21W 0.837(10) .
O2W H22W 0.834(10) .
O3W H31W 0.833(10) .
O3W H32W 0.833(10) .
N1N O3N 1.220(4) .
N1N O2N 1.270(4) .
N1N O1N 1.280(4) .
N2N O6N 1.228(3) .
N2N O5N 1.273(3) .
N2N O4N 1.275(4) .
N3N O9N 1.230(3) .
N3N O8N 1.264(4) .
N3N O7N 1.275(3) .
Dy2 O4W 2.317(2) .
Dy2 O5W 2.320(3) .
Dy2 O6W 2.328(3) .
Dy2 O14N 2.412(2) .
Dy2 O17N 2.415(2) .
Dy2 O11N 2.440(2) .
Dy2 O16N 2.446(2) .
Dy2 O13N 2.452(2) .
Dy2 O10N 2.464(2) .
O4W H41W 0.832(10) .
O4W H42W 0.836(10) .
O5W H51W 0.835(10) .
O5W H52W 0.842(10) .
O6W H61W 0.832(10) .
O6W H62W 0.834(10) .
N4N O12N 1.226(3) .
N4N O10N 1.259(4) .
N4N O11N 1.278(3) .
N5N O15N 1.223(4) .
N5N O14N 1.275(4) .
N5N O13N 1.280(4) .
N6N O18N 1.219(4) .
N6N O17N 1.275(4) .
N6N O16N 1.283(4) .
N1A C2A 1.321(5) .
N1A N8A 1.376(4) .
C2A N3A 1.358(4) .
C2A H2A 0.9500 .
N3A C3AA 1.335(4) .
C3AA N4A 1.351(4) .
C3AA N8A 1.371(5) .
N4A C5A 1.324(5) .
C5A C6A 1.414(5) .
C5A C51A 1.507(4) .
C51A H51A 0.9800 .
C51A H52A 0.9801 .
C51A H53A 0.9800 .
C6A C7A 1.369(5) .
C6A H6A 0.9500 .
C7A N8A 1.367(5) .
C7A C71A 1.489(5) .
C71A H71A 0.9800 .
C71A H72A 0.9801 .
C71A H73A 0.9800 .
N1B C2B 1.321(5) .
N1B N8B 1.371(5) .
C2B N3B 1.357(5) .
C2B H2B 0.9500 .
N3B C3AB 1.342(4) .
C3AB N4B 1.339(5) .
C3AB N8B 1.374(5) .
N4B C5B 1.330(4) .
C5B C6B 1.408(6) .
C5B C51B 1.497(6) .
C51B H51B 0.9800 .
C51B H52B 0.9800 .
C51B H53B 0.9800 .
C6B C7B 1.351(6) .
C6B H6B 0.9500 .
C7B N8B 1.379(5) .
C7B C71B 1.488(6) .
C71B H71B 0.9800 .
C71B H72B 0.9800 .
C71B H73B 0.9800 .
N1C C2C 1.322(4) .
N1C N8C 1.373(4) .
C2C N3C 1.354(4) .
C2C H2C 0.9500 .
N3C C3AC 1.327(5) .
C3AC N4C 1.347(4) .
C3AC N8C 1.379(4) .
N4C C5C 1.326(4) .
C5C C6C 1.420(4) .
C5C C51C 1.502(5) .
C51C H51C 0.9800 .
C51C H52C 0.9800 .
C51C H53C 0.9800 .
C6C C7C 1.352(5) .
C6C H6C 0.9500 .
C7C N8C 1.368(4) .
C7C C71C 1.488(4) .
C71C H71C 0.9801 .
C71C H72C 0.9800 .
C71C H73C 0.9800 .
N1D C2D 1.322(5) .
N1D N8D 1.381(4) .
C2D N3D 1.359(4) .
C2D H2D 0.9500 .
N3D C3AD 1.333(4) .
C3AD N4D 1.355(4) .
C3AD N8D 1.367(4) .
N4D C5D 1.331(4) .
C5D C6D 1.416(5) .
C5D C51D 1.503(5) .
C51D H51D 0.9801 .
C51D H52D 0.9800 .
C51D H53D 0.9801 .
C6D C7D 1.355(5) .
C6D H6D 0.9500 .
C7D N8D 1.376(4) .
C7D C71D 1.503(5) .
C71D H71D 0.9800 .
C71D H72D 0.9799 .
C71D H73D 0.9800 .
N1E C2E 1.321(5) .
N1E N8E 1.373(4) .
C2E N3E 1.366(5) .
C2E H2E 0.9500 .
N3E C3AE 1.334(4) .
C3AE N4E 1.352(5) .
C3AE N8E 1.362(4) .
N4E C5E 1.334(4) .
C5E C6E 1.411(5) .
C5E C51E 1.499(5) .
C51E H51E 0.9800 .
C51E H52E 0.9800 .
C51E H53E 0.9800 .
C6E C7E 1.355(5) .
C6E H6E 0.9500 .
C7E N8E 1.376(4) .
C7E C71E 1.492(5) .
C71E H71E 0.9800 .
C71E H72E 0.9800 .
C71E H73E 0.9800 .
N1F C2F 1.323(4) .
N1F N8F 1.371(4) .
C2F N3F 1.355(4) .
C2F H2F 0.9500 .
N3F C3AF 1.328(5) .
C3AF N4F 1.350(4) .
C3AF N8F 1.379(4) .
N4F C5F 1.321(5) .
C5F C6F 1.431(5) .
C5F C51F 1.501(5) .
C51F H51F 0.9800 .
C51F H52F 0.9800 .
C51F H53F 0.9800 .
C6F C7F 1.354(5) .
C6F H6F 0.9500 .
C7F N8F 1.371(5) .
C7F C71F 1.499(5) .
C71F H71F 0.9800 .
C71F H72F 0.9801 .
C71F H73F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W N4B 0.836(10) 1.938(15) 2.754(4) 165(4) .
O1W H12W N3A 0.837(10) 1.912(13) 2.741(4) 170(4) .
O2W H21W N4C 0.837(10) 1.961(12) 2.788(3) 169(4) .
O2W H22W N3B 0.834(10) 1.967(11) 2.799(4) 177(4) .
O3W H31W N3C 0.833(10) 1.876(13) 2.700(4) 170(4) .
O3W H32W N4A 0.833(10) 2.026(13) 2.850(4) 170(4) .
O4W H41W N3D 0.832(10) 1.971(12) 2.796(4) 172(4) .
O4W H42W N4E 0.836(10) 1.959(14) 2.778(4) 166(4) .
O5W H51W N4F 0.835(10) 1.951(12) 2.782(4) 172(4) .
O5W H52W N3E 0.842(10) 1.928(12) 2.766(4) 173(4) .
O6W H61W N3F 0.832(10) 1.984(12) 2.812(4) 173(4) .
O6W H62W N4D 0.834(10) 1.915(11) 2.748(4) 176(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168327385
