#------------------------------------------------------------------------------
#$Date: 2022-10-18 02:03:05 +0300 (Tue, 18 Oct 2022) $
#$Revision: 278620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711503.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_7711503
loop_
_publ_author_name
'Douib, Haiet'
'Flores Gonzalez, Jessica'
'Speed, Saskia'
'Montigaud, Vincent'
'Lefeuvre, Bertrand'
'Dorcet, Vincent'
'Riobé, François'
'Maury, Olivier'
'Gouasmia, Abdelkrim'
'Le Guennic, Boris'
'Cador, Olivier'
'Pointillart, Fabrice'
_publ_section_title
;
 Modulation of the magnetic and photophysical properties in 3d--4f and
 4f--4f′ heterobimetallic complexes involving a
 tetrathiafulvalene-based ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02375J
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C61 H39 Cl4 Dy F30 Mn N8 O10 S6'
_chemical_formula_sum            'C61 H39 Cl4 Dy F30 Mn N8 O10 S6'
_chemical_formula_weight         2165.60
_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   geom
_audit_update_record
;
2018-08-31 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                86.381(6)
_cell_angle_beta                 89.219(6)
_cell_angle_gamma                76.672(6)
_cell_formula_units_Z            2
_cell_length_a                   12.813(2)
_cell_length_b                   17.119(3)
_cell_length_c                   19.788(4)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.45
_cell_measurement_wavelength     0.71073
_cell_volume                     4215.1(13)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78615
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.744
_diffrn_reflns_theta_min         2.062
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       prism
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.590
_exptl_crystal_size_min          0.320
_refine_diff_density_max         3.804
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         19393
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.1441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1243P)²+121.8174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3569
_refine_ls_wR_factor_ref         0.3908
_reflns_number_gt                13489
_reflns_number_total             19393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02375j2.cif
_cod_data_source_block           HD10
_cod_original_cell_volume        4215.0(14)
_cod_database_code               7711503
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
C1 C 1.725(3) 0.350(3) -0.3465(17) 0.146(6) Uani 1 1 d . . . . .
H1A H 1.6758 0.3581 -0.3837 0.219 Uiso 1 1 calc R U . . .
H1B H 1.7512 0.3983 -0.3429 0.219 Uiso 1 1 calc R U . . .
H1C H 1.7843 0.3061 -0.3542 0.219 Uiso 1 1 calc R U . . .
C2 C 1.674(3) 0.335(3) -0.2882(17) 0.146(6) Uani 1 1 d . . . . .
H2A H 1.6474 0.2866 -0.2916 0.176 Uiso 1 1 calc R U . . .
H2B H 1.6141 0.3792 -0.2803 0.176 Uiso 1 1 calc R U . . .
C3 C 1.748(3) 0.324(3) -0.2345(18) 0.146(6) Uani 1 1 d . . . . .
H3A H 1.8134 0.2883 -0.2498 0.176 Uiso 1 1 calc R U . . .
H3B H 1.7200 0.2938 -0.1981 0.176 Uiso 1 1 calc R U . . .
C4 C 1.6678(12) 0.4587(16) -0.1733(9) 0.068(6) Uani 1 1 d . . . . .
C5 C 1.6327(15) 0.5379(16) -0.1880(9) 0.068(6) Uani 1 1 d . . . . .
C6 C 1.620(3) 0.670(3) -0.2731(18) 0.146(6) Uani 1 1 d . . . . .
H6A H 1.5721 0.6973 -0.2396 0.176 Uiso 1 1 calc R U . . .
H6B H 1.6577 0.7079 -0.2946 0.176 Uiso 1 1 calc R U . . .
C7 C 1.551(3) 0.639(3) -0.3296(18) 0.146(6) Uani 1 1 d . . . . .
H7A H 1.5071 0.6066 -0.3070 0.176 Uiso 1 1 calc R U . . .
H7B H 1.5032 0.6861 -0.3516 0.176 Uiso 1 1 calc R U . . .
C8 C 1.615(3) 0.593(3) -0.3817(17) 0.146(6) Uani 1 1 d . . . . .
H8A H 1.5688 0.5774 -0.4131 0.219 Uiso 1 1 calc R U . . .
H8B H 1.6579 0.6254 -0.4053 0.219 Uiso 1 1 calc R U . . .
H8C H 1.6619 0.5458 -0.3607 0.219 Uiso 1 1 calc R U . . .
C9 C 1.4874(12) 0.5048(11) -0.1063(7) 0.048(4) Uani 1 1 d . . . . .
C10 C 1.3996(11) 0.5073(10) -0.0682(7) 0.043(3) Uani 1 1 d . . . . .
C11 C 1.2457(11) 0.4778(9) 0.0096(6) 0.040(3) Uani 1 1 d . . . . .
C12 C 1.2197(11) 0.5634(9) -0.0060(6) 0.036(3) Uani 1 1 d . . . . .
C13 C 1.1285(11) 0.6131(7) 0.0183(5) 0.032(3) Uani 1 1 d . . . . .
H13 H 1.1126 0.6685 0.0090 0.038 Uiso 1 1 calc R U . . .
C14 C 1.0621(10) 0.5753(7) 0.0574(5) 0.030(2) Uani 1 1 d . . . . .
C15 C 1.0856(10) 0.4927(7) 0.0726(5) 0.029(2) Uani 1 1 d . . . . .
C16 C 1.1783(10) 0.4415(7) 0.0507(5) 0.028(2) Uani 1 1 d . . . . .
H16 H 1.1946 0.3865 0.0624 0.033 Uiso 1 1 calc R U . . .
N3 N 1.0016(8) 0.4766(6) 0.1107(5) 0.031(2) Uani 1 1 d . . . . .
C17 C 0.9289(10) 0.5493(7) 0.1181(6) 0.029(2) Uani 1 1 d . . . . .
C18 C 0.8271(11) 0.5666(9) 0.1541(6) 0.040(3) Uani 1 1 d . . . . .
C19 C 0.7819(12) 0.5108(10) 0.1916(7) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.8168 0.4567 0.1957 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6836(11) 0.5382(11) 0.2227(7) 0.049(4) Uani 1 1 d . . . . .
H20 H 0.6515 0.5024 0.2480 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6353(14) 0.6167(13) 0.2160(7) 0.060(5) Uani 1 1 d . . . . .
H21 H 0.5688 0.6352 0.2360 0.072 Uiso 1 1 calc R U . . .
C22 C 0.6843(12) 0.6704(10) 0.1793(7) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.6511 0.7248 0.1764 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9886(11) 0.3951(8) 0.1300(6) 0.035(3) Uani 1 1 d . . . . .
H23A H 1.0339 0.3578 0.1009 0.042 Uiso 1 1 calc R U . . .
H23B H 0.9149 0.3932 0.1215 0.042 Uiso 1 1 calc R U . . .
C24 C 1.0157(10) 0.3660(7) 0.2036(5) 0.029(2) Uani 1 1 d . . . . .
C25 C 1.0160(11) 0.2860(7) 0.2223(5) 0.032(3) Uani 1 1 d . . . . .
H25 H 1.0008 0.2524 0.1905 0.039 Uiso 1 1 calc R U . . .
C26 C 1.0390(10) 0.2572(6) 0.2882(5) 0.026(2) Uani 1 1 d . . . . .
C27 C 1.038(2) 0.1150(9) 0.2744(8) 0.096(9) Uani 1 1 d . . . . .
H27 H 1.0428 0.1127 0.2276 0.115 Uiso 1 1 calc R U . . .
C28 C 1.031(3) 0.0533(11) 0.3217(9) 0.118(12) Uani 1 1 d . . . . .
H28 H 1.0318 0.0004 0.3130 0.141 Uiso 1 1 calc R U . . .
C29 C 1.022(2) 0.0863(10) 0.3863(8) 0.089(8) Uani 1 1 d . . . . .
H29 H 1.0130 0.0588 0.4272 0.106 Uiso 1 1 calc R U . . .
C30 C 1.0373(9) 0.4142(7) 0.2512(5) 0.026(2) Uani 1 1 d . . . . .
H30 H 1.0372 0.4678 0.2402 0.031 Uiso 1 1 calc R U . . .
C31 C 1.0598(9) 0.3806(6) 0.3173(5) 0.023(2) Uani 1 1 d . . . . .
C32 C 1.0821(14) 0.5044(9) 0.3687(7) 0.049(4) Uani 1 1 d . . . . .
H32 H 1.0654 0.5417 0.3319 0.059 Uiso 1 1 calc R U . . .
C33 C 1.1089(15) 0.5196(11) 0.4319(8) 0.057(4) Uani 1 1 d . . . . .
H33 H 1.1149 0.5686 0.4473 0.068 Uiso 1 1 calc R U . . .
C34 C 1.1255(13) 0.4449(11) 0.4689(7) 0.049(4) Uani 1 1 d . . . . .
H34 H 1.1464 0.4364 0.5141 0.059 Uiso 1 1 calc R U . . .
C35 C 0.6553(16) 0.9695(11) 0.0903(10) 0.060(2) Uani 1 1 d . . . . .
C36 C 0.6994(15) 0.8877(10) 0.0655(9) 0.060(2) Uani 1 1 d . . . . .
C37 C 0.6792(15) 0.8812(10) -0.0026(9) 0.060(2) Uani 1 1 d . . . . .
H37 H 0.6480 0.9267 -0.0298 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7069(15) 0.8041(10) -0.0305(9) 0.060(2) Uani 1 1 d . . . . .
C39 C 0.6790(16) 0.7993(10) -0.1035(9) 0.060(2) Uani 1 1 d . . . . .
C40 C 1.019(2) 0.8749(14) -0.0582(9) 0.081(7) Uani 1 1 d . . . . .
C41 C 0.9937(15) 0.8370(9) 0.0103(7) 0.050(4) Uani 1 1 d . . . . .
C42 C 1.0095(18) 0.8745(12) 0.0685(8) 0.066(5) Uani 1 1 d . . . . .
H42 H 1.0329 0.9221 0.0645 0.079 Uiso 1 1 calc R U . . .
C43 C 0.9907(14) 0.8418(10) 0.1327(8) 0.052(4) Uani 1 1 d . . . . .
C44 C 1.030(5) 0.8842(17) 0.1938(13) 0.18(2) Uani 1 1 d . . . . .
C45 C 0.7463(12) 0.3982(10) 0.4108(9) 0.052(4) Uani 1 1 d . . . . .
C46 C 0.8235(11) 0.3289(8) 0.4473(6) 0.036(3) Uani 1 1 d . . . . .
C47 C 0.7852(11) 0.2677(10) 0.4795(8) 0.050(4) Uani 1 1 d . . . . .
H47 H 0.7125 0.2682 0.4794 0.060 Uiso 1 1 calc R U . . .
C48 C 0.8611(15) 0.2034(9) 0.5131(7) 0.049(4) Uani 1 1 d . . . . .
C49 C 0.8116(18) 0.1402(11) 0.5567(12) 0.073(6) Uani 1 1 d . . . . .
C50 C 1.265(2) 0.026(2) 0.5988(13) 0.114(4) Uani 1 1 d . . . . .
C51 C 1.1978(19) 0.116(2) 0.5812(12) 0.114(4) Uani 1 1 d . . . . .
C52 C 1.1820(19) 0.165(2) 0.6336(12) 0.114(4) Uani 1 1 d . . . . .
H52 H 1.2068 0.1447 0.6765 0.137 Uiso 1 1 calc R U . . .
C53 C 1.1255(19) 0.252(2) 0.6233(12) 0.114(4) Uani 1 1 d . . . . .
C54 C 1.112(2) 0.302(2) 0.6849(12) 0.114(4) Uani 1 1 d . . . . .
C55 C 1.4281(19) 0.2555(17) 0.5489(11) 0.114(4) Uani 1 1 d D . . . .
C56 C 1.3521(18) 0.2307(19) 0.4981(11) 0.114(4) Uani 1 1 d D . . . .
C57 C 1.3906(19) 0.1754(16) 0.4481(11) 0.114(4) Uani 1 1 d . . . . .
H57 H 1.4641 0.1541 0.4459 0.137 Uiso 1 1 calc R U . . .
C58 C 1.3226(19) 0.1503(18) 0.4004(11) 0.114(4) Uani 1 1 d D . . . .
C59 C 1.3791(19) 0.0974(18) 0.3453(11) 0.114(4) Uani 1 1 d D . . . .
C60 C 0.403(3) 0.7858(19) 0.0105(17) 0.122(11) Uani 1 1 d . . . . .
H60A H 0.4329 0.7360 -0.0107 0.146 Uiso 1 1 calc R U . . .
H60B H 0.4029 0.8300 -0.0227 0.146 Uiso 1 1 calc R U . . .
C61 C 0.279(3) 0.847(2) 0.763(3) 0.17(2) Uani 1 1 d . . . . .
H61B H 0.3115 0.8824 0.7337 0.206 Uiso 1 1 calc R U . . .
H61A H 0.2146 0.8804 0.7823 0.206 Uiso 1 1 calc R U . . .
N1 N 0.9646(9) 0.6092(7) 0.0867(5) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.7798(10) 0.6449(7) 0.1476(5) 0.041(3) Uani 1 1 d . . . . .
N4 N 1.0285(13) 0.1627(7) 0.3788(5) 0.052(4) Uani 1 1 d . . . . .
N5 N 1.0352(11) 0.1794(6) 0.3114(5) 0.041(3) Uani 1 1 d . . . . .
N6 N 1.0594(8) 0.3047(5) 0.3350(4) 0.0230(18) Uani 1 1 d . . . . .
N7 N 1.0843(8) 0.4237(6) 0.3692(5) 0.030(2) Uani 1 1 d . . . . .
N8 N 1.1079(8) 0.3890(6) 0.4317(5) 0.029(2) Uani 1 1 d . . . . .
O1 O 0.7414(10) 0.8374(7) 0.1083(5) 0.056(3) Uani 1 1 d . . . . .
O2 O 0.7540(9) 0.7385(6) -0.0012(5) 0.048(2) Uani 1 1 d . . . . .
O3 O 0.9478(10) 0.7783(6) 0.0064(4) 0.051(3) Uani 1 1 d . . . . .
O4 O 0.9578(10) 0.7821(7) 0.1487(5) 0.055(3) Uani 1 1 d . . . . .
O5 O 0.9208(6) 0.3343(5) 0.4426(4) 0.0276(16) Uani 1 1 d . . . . .
O6 O 0.9566(9) 0.1885(6) 0.5141(4) 0.041(2) Uani 1 1 d . . . . .
O7 O 1.1713(9) 0.1282(6) 0.5218(5) 0.051(3) Uani 1 1 d . . . . .
O8 O 1.0758(8) 0.2845(6) 0.5715(4) 0.042(2) Uani 1 1 d . . . . .
O9 O 1.2591(8) 0.2687(9) 0.5018(6) 0.073(4) Uani 1 1 d . . . . .
O10 O 1.2340(10) 0.1863(10) 0.3911(6) 0.091(6) Uani 1 1 d . . . . .
F1 F 0.635(2) 0.9703(12) 0.1543(16) 0.208(8) Uani 1 1 d . . . . .
F2 F 0.733(2) 1.0074(12) 0.0922(16) 0.208(8) Uani 1 1 d . . . . .
F3 F 0.579(2) 1.0179(12) 0.0618(15) 0.208(8) Uani 1 1 d . . . . .
F4 F 0.6204(14) 0.7475(11) -0.1089(8) 0.119(6) Uani 1 1 d . . . . .
F5 F 0.7670(11) 0.7704(10) -0.1396(6) 0.101(5) Uani 1 1 d . . . . .
F6 F 0.6300(16) 0.8682(9) -0.1331(7) 0.131(7) Uani 1 1 d . . . . .
F7 F 1.0786(13) 0.8134(8) -0.0941(6) 0.099(5) Uani 1 1 d . . . . .
F8 F 0.9319(13) 0.9018(11) -0.0959(7) 0.121(6) Uani 1 1 d . . . . .
F9 F 1.0750(13) 0.9296(8) -0.0554(6) 0.094(4) Uani 1 1 d . . . . .
F10 F 0.912(3) 0.9319(13) 0.2148(8) 0.182(7) Uani 1 1 d . . . . .
F11 F 1.043(3) 0.9504(13) 0.1808(8) 0.182(7) Uani 1 1 d . . . . .
F12 F 1.036(2) 0.8500(12) 0.2467(8) 0.182(7) Uani 1 1 d . . . . .
F13 F 0.7689(14) 0.3991(10) 0.3424(7) 0.118(6) Uani 1 1 d . . . . .
F14 F 0.7549(13) 0.4677(7) 0.4281(10) 0.134(8) Uani 1 1 d . . . . .
F15 F 0.6489(10) 0.3926(10) 0.4107(11) 0.143(8) Uani 1 1 d . . . . .
F16 F 0.8528(13) 0.0668(8) 0.5381(9) 0.111(5) Uani 1 1 d . . . . .
F17 F 0.8359(14) 0.1427(9) 0.6236(8) 0.113(5) Uani 1 1 d . . . . .
F18 F 0.7090(12) 0.1499(10) 0.5491(13) 0.163(10) Uani 1 1 d . . . . .
F19 F 1.330(2) -0.0015(14) 0.5565(11) 0.178(6) Uani 1 1 d . . . . .
F20 F 1.301(2) 0.0184(14) 0.6602(11) 0.178(6) Uani 1 1 d . . . . .
F21 F 1.196(2) -0.0187(15) 0.5996(11) 0.178(6) Uani 1 1 d . . . . .
F22 F 1.1410(17) 0.3706(11) 0.6668(9) 0.130(6) Uani 1 1 d . . . . .
F23 F 1.1733(13) 0.2601(10) 0.7359(6) 0.115(5) Uani 1 1 d . . . . .
F24 F 1.0143(13) 0.3195(8) 0.7042(6) 0.095(4) Uani 1 1 d . . . . .
F25 F 1.473(2) 0.197(2) 0.5888(18) 0.309(15) Uani 1 1 d D . . . .
F26 F 1.3827(19) 0.303(2) 0.5910(15) 0.309(15) Uani 1 1 d D . . . .
F27 F 1.5061(19) 0.273(3) 0.5182(16) 0.309(15) Uani 1 1 d D . . . .
F28 F 1.479(2) 0.088(3) 0.3422(16) 0.44(3) Uani 1 1 d D . . . .
F29 F 1.357(4) 0.133(3) 0.2886(15) 0.44(3) Uani 1 1 d D . . . .
F30 F 1.341(3) 0.0370(19) 0.3588(18) 0.44(3) Uani 1 1 d D . . . .
S1 S 1.7126(4) 0.5923(5) -0.2330(3) 0.0873(19) Uani 1 1 d . . . . .
S2 S 1.7858(4) 0.3990(5) -0.1990(3) 0.091(2) Uani 1 1 d . . . . .
S3 S 1.5846(3) 0.4141(3) -0.1154(2) 0.0610(11) Uani 1 1 d . . . . .
S4 S 1.5163(4) 0.5897(3) -0.1503(2) 0.0617(11) Uani 1 1 d . . . . .
S5 S 1.3081(3) 0.6013(2) -0.06114(18) 0.0449(8) Uani 1 1 d . . . . .
S6 S 1.3673(3) 0.4253(2) -0.02476(18) 0.0436(8) Uani 1 1 d . . . . .
Mn1 Mn 0.85893(19) 0.73012(13) 0.08504(10) 0.0411(5) Uani 1 1 d . . . . .
Dy1 Dy 1.09110(6) 0.24770(5) 0.45994(3) 0.0426(2) Uani 1 1 d . . . . .
Cl1 Cl 0.4757(12) 0.7932(11) 0.0741(10) 0.244(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2639(8) 0.7875(8) 0.0373(7) 0.174(5) Uani 1 1 d . . . . .
Cl3 Cl 0.2435(13) 0.7799(12) 0.7171(14) 0.342(16) Uani 1 1 d . . . . .
Cl4 Cl 0.3600(17) 0.8102(9) 0.8233(8) 0.254(9) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Cl Cl 0.1484 0.1585 '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
C1 C2 C3 108(3) . . ?
C2 C3 S2 124(4) . . ?
C5 C4 S2 126.6(17) . . ?
C5 C4 S3 115.3(14) . . ?
S2 C4 S3 118.0(15) . . ?
C4 C5 S4 119.5(15) . . ?
C4 C5 S1 120.8(16) . . ?
S4 C5 S1 118.9(15) . . ?
C7 C6 S1 113(3) . . ?
C8 C7 C6 114(3) . . ?
C10 C9 S4 123.4(14) . . ?
C10 C9 S3 121.8(14) . . ?
S4 C9 S3 114.8(8) . . ?
C9 C10 S6 125.1(13) . . ?
C9 C10 S5 118.4(13) . . ?
S6 C10 S5 116.5(8) . . ?
C16 C11 C12 120.8(12) . . ?
C16 C11 S6 124.0(11) . . ?
C12 C11 S6 115.2(11) . . ?
C13 C12 C11 122.2(12) . . ?
C13 C12 S5 121.3(11) . . ?
C11 C12 S5 116.5(10) . . ?
C12 C13 C14 115.7(11) . . ?
N1 C14 C13 128.5(12) . . ?
N1 C14 C15 108.7(11) . . ?
C13 C14 C15 122.8(12) . . ?
N3 C15 C16 130.5(11) . . ?
N3 C15 C14 106.7(11) . . ?
C16 C15 C14 122.8(11) . . ?
C15 C16 C11 115.6(11) . . ?
C15 N3 C17 107.3(10) . . ?
C15 N3 C23 123.9(11) . . ?
C17 N3 C23 128.3(11) . . ?
N1 C17 N3 110.2(11) . . ?
N1 C17 C18 119.7(11) . . ?
N3 C17 C18 130.0(12) . . ?
N2 C18 C19 122.5(14) . . ?
N2 C18 C17 111.3(12) . . ?
C19 C18 C17 126.1(14) . . ?
C20 C19 C18 118.4(15) . . ?
C21 C20 C19 119.4(15) . . ?
C20 C21 C22 120.3(15) . . ?
N2 C22 C21 121.4(15) . . ?
N3 C23 C24 115.3(10) . . ?
C30 C24 C25 119.2(10) . . ?
C30 C24 C23 123.5(11) . . ?
C25 C24 C23 117.3(10) . . ?
C26 C25 C24 119.4(10) . . ?
N6 C26 C25 121.3(10) . . ?
N6 C26 N5 116.0(9) . . ?
C25 C26 N5 122.6(10) . . ?
N5 C27 C28 104.7(14) . . ?
C27 C28 C29 106.9(15) . . ?
N4 C29 C28 109.1(15) . . ?
C24 C30 C31 118.2(10) . . ?
N6 C31 N7 114.6(9) . . ?
N6 C31 C30 122.5(9) . . ?
N7 C31 C30 122.9(10) . . ?
C33 C32 N7 107.2(13) . . ?
C32 C33 C34 104.8(13) . . ?
N8 C34 C33 111.3(12) . . ?
F3 C35 F1 107(2) . . ?
F3 C35 F2 106(2) . . ?
F1 C35 F2 96(2) . . ?
F3 C35 C36 122.1(19) . . ?
F1 C35 C36 114.6(18) . . ?
F2 C35 C36 108.9(18) . . ?
O1 C36 C37 130.6(16) . . ?
O1 C36 C35 115.0(16) . . ?
C37 C36 C35 114.2(16) . . ?
C36 C37 C38 119.5(16) . . ?
O2 C38 C37 127.4(17) . . ?
O2 C38 C39 114.9(14) . . ?
C37 C38 C39 117.7(15) . . ?
F4 C39 F6 109.1(18) . . ?
F4 C39 F5 104.3(17) . . ?
F6 C39 F5 107.7(18) . . ?
F4 C39 C38 110.3(17) . . ?
F6 C39 C38 114.0(15) . . ?
F5 C39 C38 110.9(15) . . ?
F9 C40 F8 111.2(19) . . ?
F9 C40 F7 107(2) . . ?
F8 C40 F7 103.4(17) . . ?
F9 C40 C41 115.2(16) . . ?
F8 C40 C41 112.1(19) . . ?
F7 C40 C41 106.7(16) . . ?
O3 C41 C42 127.0(15) . . ?
O3 C41 C40 114.3(14) . . ?
C42 C41 C40 118.2(16) . . ?
C41 C42 C43 121.2(17) . . ?
O4 C43 C42 129.7(14) . . ?
O4 C43 C44 115.3(18) . . ?
C42 C43 C44 115(2) . . ?
F12 C44 F11 127(3) . . ?
F12 C44 C43 117(3) . . ?
F11 C44 C43 116(2) . . ?
F12 C44 F10 88(3) . . ?
F11 C44 F10 83(3) . . ?
C43 C44 F10 95(3) . . ?
F15 C45 F14 111.6(17) . . ?
F15 C45 F13 101.2(16) . . ?
F14 C45 F13 104.2(17) . . ?
F15 C45 C46 115.3(14) . . ?
F14 C45 C46 113.6(12) . . ?
F13 C45 C46 109.6(14) . . ?
O5 C46 C47 127.2(12) . . ?
O5 C46 C45 113.3(12) . . ?
C47 C46 C45 119.5(13) . . ?
C46 C47 C48 117.5(13) . . ?
O6 C48 C47 131.1(14) . . ?
O6 C48 C49 113.5(15) . . ?
C47 C48 C49 115.4(16) . . ?
F18 C49 F16 105(2) . . ?
F18 C49 F17 110(2) . . ?
F16 C49 F17 108.0(17) . . ?
F18 C49 C48 114.0(17) . . ?
F16 C49 C48 110.3(17) . . ?
F17 C49 C48 109.4(17) . . ?
F19 C50 F20 115(3) . . ?
F19 C50 F21 104(4) . . ?
F20 C50 F21 104(3) . . ?
F19 C50 C51 115(2) . . ?
F20 C50 C51 111(3) . . ?
F21 C50 C51 106(2) . . ?
O7 C51 C52 132(3) . . ?
O7 C51 C50 113(3) . . ?
C52 C51 C50 116(2) . . ?
C51 C52 C53 121(2) . . ?
O8 C53 C52 126(3) . . ?
O8 C53 C54 116(3) . . ?
C52 C53 C54 117(2) . . ?
F24 C54 F22 108(3) . . ?
F24 C54 F23 109.1(19) . . ?
F22 C54 F23 112(3) . . ?
F24 C54 C53 111(3) . . ?
F22 C54 C53 108(2) . . ?
F23 C54 C53 110(3) . . ?
F26 C55 F27 117(4) . . ?
F26 C55 F25 99(3) . . ?
F27 C55 F25 102(3) . . ?
F26 C55 C56 115(2) . . ?
F27 C55 C56 110(2) . . ?
F25 C55 C56 112(3) . . ?
O9 C56 C57 124(2) . . ?
O9 C56 C55 113(2) . . ?
C57 C56 C55 122(2) . . ?
C56 C57 C58 124(2) . . ?
O10 C58 C57 121(3) . . ?
O10 C58 C59 119(2) . . ?
C57 C58 C59 117(2) . . ?
F29 C59 F28 98(3) . . ?
F29 C59 F30 116(4) . . ?
F28 C59 F30 119(4) . . ?
F29 C59 C58 110(3) . . ?
F28 C59 C58 116(2) . . ?
F30 C59 C58 99(2) . . ?
Cl1 C60 Cl2 111(2) . . ?
Cl4 C61 Cl3 115(2) . . ?
C17 N1 C14 107.1(11) . . ?
C17 N1 Mn1 117.5(9) . . ?
C14 N1 Mn1 135.2(8) . . ?
C18 N2 C22 118.0(13) . . ?
C18 N2 Mn1 119.8(9) . . ?
C22 N2 Mn1 122.2(10) . . ?
C29 N4 N5 106.0(11) . . ?
C29 N4 Dy1 129.9(10) . . ?
N5 N4 Dy1 119.9(9) . . ?
N4 N5 C27 113.2(11) . . ?
N4 N5 C26 118.7(9) . . ?
C27 N5 C26 128.1(11) . . ?
C31 N6 C26 119.5(9) . . ?
C31 N6 Dy1 121.2(6) . . ?
C26 N6 Dy1 119.3(7) . . ?
N8 N7 C32 110.1(10) . . ?
N8 N7 C31 121.2(10) . . ?
C32 N7 C31 128.6(11) . . ?
C34 N8 N7 106.6(11) . . ?
C34 N8 Dy1 132.4(9) . . ?
N7 N8 Dy1 120.6(7) . . ?
C36 O1 Mn1 122.9(11) . . ?
C38 O2 Mn1 123.4(11) . . ?
C41 O3 Mn1 126.6(9) . . ?
C43 O4 Mn1 124.7(10) . . ?
C46 O5 Dy1 136.8(8) . . ?
C48 O6 Dy1 134.8(10) . . ?
C51 O7 Dy1 130.5(19) . . ?
C53 O8 Dy1 130.5(16) . . ?
C56 O9 Dy1 132.9(18) . . ?
C58 O10 Dy1 135.5(14) . . ?
C6 S1 C5 103.0(14) . . ?
C3 S2 C4 103.9(14) . . ?
C9 S3 C4 94.8(9) . . ?
C5 S4 C9 95.6(10) . . ?
C12 S5 C10 95.1(7) . . ?
C10 S6 C11 96.7(7) . . ?
O3 Mn1 O1 100.4(4) . . ?
O3 Mn1 O2 78.5(4) . . ?
O1 Mn1 O2 81.1(4) . . ?
O3 Mn1 O4 81.8(4) . . ?
O1 Mn1 O4 81.6(5) . . ?
O2 Mn1 O4 150.9(4) . . ?
O3 Mn1 N1 93.9(4) . . ?
O1 Mn1 N1 165.1(4) . . ?
O2 Mn1 N1 105.8(4) . . ?
O4 Mn1 N1 96.7(4) . . ?
O3 Mn1 N2 161.6(4) . . ?
O1 Mn1 N2 95.2(5) . . ?
O2 Mn1 N2 94.3(4) . . ?
O4 Mn1 N2 110.3(4) . . ?
N1 Mn1 N2 71.5(4) . . ?
O8 Dy1 O7 76.8(3) . . ?
O8 Dy1 O10 134.8(4) . . ?
O7 Dy1 O10 75.7(4) . . ?
O8 Dy1 O5 86.4(3) . . ?
O7 Dy1 O5 139.6(3) . . ?
O10 Dy1 O5 136.3(3) . . ?
O8 Dy1 O6 72.2(3) . . ?
O7 Dy1 O6 69.7(4) . . ?
O10 Dy1 O6 128.1(5) . . ?
O5 Dy1 O6 70.2(3) . . ?
O8 Dy1 O9 68.4(4) . . ?
O7 Dy1 O9 74.4(4) . . ?
O10 Dy1 O9 70.0(6) . . ?
O5 Dy1 O9 132.5(4) . . ?
O6 Dy1 O9 131.3(3) . . ?
O8 Dy1 N4 143.2(4) . . ?
O7 Dy1 N4 87.2(4) . . ?
O10 Dy1 N4 69.7(6) . . ?
O5 Dy1 N4 84.8(4) . . ?
O6 Dy1 N4 71.1(4) . . ?
O9 Dy1 N4 138.6(5) . . ?
O8 Dy1 N8 85.1(3) . . ?
O7 Dy1 N8 143.0(4) . . ?
O10 Dy1 N8 95.9(5) . . ?
O5 Dy1 N8 69.4(3) . . ?
O6 Dy1 N8 134.5(3) . . ?
O9 Dy1 N8 68.9(4) . . ?
N4 Dy1 N8 124.2(3) . . ?
O8 Dy1 N6 143.0(3) . . ?
O7 Dy1 N6 139.9(3) . . ?
O10 Dy1 N6 69.6(3) . . ?
O5 Dy1 N6 67.2(3) . . ?
O6 Dy1 N6 118.2(3) . . ?
O9 Dy1 N6 110.4(3) . . ?
N4 Dy1 N6 62.5(3) . . ?
N8 Dy1 N6 62.0(3) . . ?
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
C1 C2 1.36(4) . ?
C2 C3 1.41(5) . ?
C3 S2 1.67(4) . ?
C4 C5 1.34(3) . ?
C4 S2 1.710(19) . ?
C4 S3 1.81(2) . ?
C5 S4 1.73(2) . ?
C5 S1 1.74(2) . ?
C6 C7 1.62(5) . ?
C6 S1 1.72(4) . ?
C7 C8 1.47(4) . ?
C9 C10 1.34(2) . ?
C9 S4 1.756(18) . ?
C9 S3 1.768(18) . ?
C10 S6 1.729(16) . ?
C10 S5 1.772(16) . ?
C11 C16 1.398(19) . ?
C11 C12 1.44(2) . ?
C11 S6 1.761(15) . ?
C12 C13 1.378(19) . ?
C12 S5 1.764(13) . ?
C13 C14 1.384(17) . ?
C14 N1 1.385(16) . ?
C14 C15 1.390(17) . ?
C15 N3 1.375(16) . ?
C15 C16 1.387(17) . ?
N3 C17 1.386(15) . ?
N3 C23 1.469(16) . ?
C17 N1 1.333(16) . ?
C17 C18 1.456(19) . ?
C18 N2 1.335(19) . ?
C18 C19 1.40(2) . ?
C19 C20 1.39(2) . ?
C20 C21 1.34(3) . ?
C21 C22 1.39(2) . ?
C22 N2 1.360(19) . ?
C23 C24 1.526(15) . ?
C24 C30 1.362(15) . ?
C24 C25 1.396(16) . ?
C25 C26 1.376(15) . ?
C26 N6 1.337(13) . ?
C26 N5 1.392(15) . ?
C27 N5 1.355(18) . ?
C27 C28 1.38(2) . ?
C28 C29 1.42(2) . ?
C29 N4 1.33(2) . ?
C30 C31 1.401(14) . ?
C31 N6 1.325(14) . ?
C31 N7 1.381(14) . ?
C32 C33 1.36(2) . ?
C32 N7 1.375(18) . ?
C33 C34 1.41(2) . ?
C34 N8 1.304(17) . ?
C35 F3 1.24(3) . ?
C35 F1 1.29(3) . ?
C35 F2 1.31(3) . ?
C35 C36 1.50(2) . ?
C36 O1 1.21(2) . ?
C36 C37 1.39(2) . ?
C37 C38 1.43(2) . ?
C38 O2 1.255(19) . ?
C38 C39 1.50(2) . ?
C39 F4 1.30(2) . ?
C39 F6 1.31(2) . ?
C39 F5 1.34(2) . ?
C40 F9 1.31(2) . ?
C40 F8 1.33(3) . ?
C40 F7 1.38(3) . ?
C40 C41 1.53(2) . ?
C41 O3 1.283(19) . ?
C41 C42 1.39(2) . ?
C42 C43 1.40(2) . ?
C43 O4 1.22(2) . ?
C43 C44 1.59(3) . ?
C44 F12 1.16(3) . ?
C44 F11 1.20(3) . ?
C44 F10 1.60(5) . ?
C45 F15 1.273(19) . ?
C45 F14 1.29(2) . ?
C45 F13 1.38(2) . ?
C45 C46 1.510(18) . ?
C46 O5 1.272(15) . ?
C46 C47 1.37(2) . ?
C47 C48 1.42(2) . ?
C48 O6 1.19(2) . ?
C48 C49 1.58(2) . ?
C49 F18 1.30(3) . ?
C49 F16 1.32(2) . ?
C49 F17 1.37(3) . ?
C50 F19 1.21(3) . ?
C50 F20 1.29(3) . ?
C50 F21 1.29(4) . ?
C50 C51 1.60(4) . ?
C51 O7 1.22(2) . ?
C51 C52 1.36(4) . ?
C52 C53 1.49(4) . ?
C53 O8 1.25(2) . ?
C53 C54 1.52(5) . ?
C54 F24 1.28(3) . ?
C54 F22 1.34(4) . ?
C54 F23 1.35(3) . ?
C55 F26 1.242(19) . ?
C55 F27 1.249(18) . ?
C55 F25 1.265(18) . ?
C55 C56 1.552(18) . ?
C56 O9 1.22(3) . ?
C56 C57 1.42(4) . ?
C57 C58 1.44(4) . ?
C58 O10 1.17(2) . ?
C58 C59 1.528(18) . ?
C59 F29 1.247(18) . ?
C59 F28 1.249(19) . ?
C59 F30 1.26(2) . ?
C60 Cl1 1.61(3) . ?
C60 Cl2 1.84(4) . ?
C61 Cl4 1.59(3) . ?
C61 Cl3 1.66(4) . ?
N1 Mn1 2.196(11) . ?
N2 Mn1 2.260(12) . ?
N4 N5 1.354(14) . ?
N4 Dy1 2.491(12) . ?
N6 Dy1 2.602(8) . ?
N7 N8 1.344(13) . ?
N8 Dy1 2.505(10) . ?
O1 Mn1 2.160(11) . ?
O2 Mn1 2.164(10) . ?
O3 Mn1 2.150(11) . ?
O4 Mn1 2.165(11) . ?
O5 Dy1 2.355(8) . ?
O6 Dy1 2.400(10) . ?
O7 Dy1 2.343(9) . ?
O8 Dy1 2.328(9) . ?
O9 Dy1 2.428(11) . ?
O10 Dy1 2.353(11) . ?
