#------------------------------------------------------------------------------
#$Date: 2020-12-26 03:40:21 +0200 (Sat, 26 Dec 2020) $
#$Revision: 260154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559866.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_1559866
loop_
_publ_author_name
'Cai, Wenting'
'Bocarsly, Joshua D.'
'Gomez, Ashley'
'Letona Lee, Rony J.'
'Metta-Magaña, Alejandro'
'Seshadri, Ram'
'Echegoyen, Luis'
_publ_section_title
;
 High blocking temperatures for DyScS endohedral fullerene single-molecule
 magnets
;
_journal_issue                   48
_journal_name_full               'Chemical Science'
_journal_page_first              13129
_journal_page_last               13136
_journal_paper_doi               10.1039/D0SC05265E
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C130 H56 Cl0 Dy N4 Ni O0 S Sc'
_chemical_formula_weight         1972.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-16 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.394(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.994(8)
_cell_length_b                   15.029(6)
_cell_length_c                   25.360(6)
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      9.50
_cell_volume                     7598(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.886
_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  0.1476
_diffrn_reflns_av_unetI/netI     0.3808
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37653
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.147
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.0107(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.488
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         21747
_refine_ls_number_restraints     1538
_refine_ls_restrained_S_all      1.572
_refine_ls_R_factor_all          0.2615
_refine_ls_R_factor_gt           0.1637
_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)+(0.0600P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3514
_refine_ls_wR_factor_ref         0.3659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8740
_reflns_number_total             21747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05265e2.cif
_cod_data_source_block           V00270LE_0m_4a_a
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559866
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1X C 0.7168(7) 0.0072(8) 0.3039(4) 0.055(3) Uani 1 1 d . . . . .
H1X H 0.670748 0.001331 0.292024 0.067 Uiso 1 1 calc R U . . .
C2X C 0.7363(7) 0.0131(8) 0.3587(5) 0.056(3) Uani 1 1 d . . . . .
H2X H 0.703279 0.017389 0.383590 0.067 Uiso 1 1 calc R U . . .
C3X C 0.8028(8) 0.0127(9) 0.3757(5) 0.069(4) Uani 1 1 d . . . . .
H3X H 0.816505 0.011362 0.412391 0.082 Uiso 1 1 calc R U . . .
C4X C 0.8499(8) 0.0141(8) 0.3383(6) 0.077(5) Uani 1 1 d . . . . .
H4X H 0.896252 0.014433 0.349848 0.092 Uiso 1 1 calc R U . . .
C5X C 0.8310(7) 0.0152(8) 0.2844(5) 0.062(4) Uani 1 1 d . . . . .
H5X H 0.863736 0.019320 0.259276 0.074 Uiso 1 1 calc R U . . .
C6X C 0.7646(6) 0.0101(7) 0.2684(4) 0.049(3) Uani 1 1 d . . . . .
H6X H 0.751248 0.008505 0.231663 0.058 Uiso 1 1 calc R U . . .
C7X C 0.9872(11) 0.8987(13) 0.4451(6) 0.125(6) Uani 1 1 d D U . . .
H7X H 0.983463 0.924350 0.410722 0.150 Uiso 1 1 calc R U . . .
C8X C 0.9302(10) 0.8904(13) 0.4749(7) 0.139(6) Uani 1 1 d D U . . .
H8X H 0.888321 0.912716 0.460314 0.167 Uiso 1 1 calc R U . . .
C9X C 0.9331(10) 0.8534(13) 0.5212(7) 0.130(6) Uani 1 1 d D U . . .
H9X H 0.893629 0.831976 0.535564 0.156 Uiso 1 1 calc R U . . .
C10X C 0.9983(11) 0.8456(14) 0.5508(7) 0.156(7) Uani 1 1 d D U . . .
H10X H 1.002932 0.836333 0.587938 0.188 Uiso 1 1 calc R U . . .
C11X C 1.0527(11) 0.8528(17) 0.5209(8) 0.174(7) Uani 1 1 d D U . . .
H11X H 1.096344 0.846185 0.538043 0.208 Uiso 1 1 calc R U . . .
C12X C 1.0469(10) 0.8692(14) 0.4669(7) 0.135(6) Uani 1 1 d D U . . .
H12X H 1.083631 0.859876 0.445953 0.163 Uiso 1 1 calc R U . . .
Ni1 Ni 0.58259(6) 0.50067(6) 0.48199(3) 0.0178(3) Uani 1 1 d . . . A 2
N1 N 0.6574(4) 0.4980(4) 0.5365(2) 0.0217(16) Uani 1 1 d . . . A 2
N2 N 0.5835(4) 0.6299(4) 0.4828(2) 0.0230(17) Uani 1 1 d . . . A 2
N3 N 0.5116(4) 0.5025(4) 0.4241(2) 0.0212(16) Uani 1 1 d . . . A 2
N4 N 0.5851(4) 0.3702(4) 0.4787(2) 0.0261(19) Uani 1 1 d . . . A 2
C1N C 0.5454(5) 0.6886(6) 0.4516(3) 0.029(2) Uani 1 1 d . . . A 2
C2N C 0.5605(5) 0.7810(5) 0.4637(3) 0.030(2) Uani 1 1 d . . . A 2
C3N C 0.5282(6) 0.8597(5) 0.4364(4) 0.044(3) Uani 1 1 d . . . A 2
H3N1 H 0.535800 0.913065 0.458936 0.052 Uiso 1 1 calc R U . A 2
H3N2 H 0.479176 0.849656 0.431082 0.052 Uiso 1 1 calc R U . A 2
C4N C 0.6134(5) 0.7775(6) 0.5024(3) 0.035(3) Uani 1 1 d . . . A 2
C5N C 0.6537(7) 0.8556(6) 0.5269(3) 0.048(3) Uani 1 1 d . . . A 2
H5N1 H 0.626564 0.910576 0.522420 0.058 Uiso 1 1 calc R U . A 2
H5N2 H 0.662725 0.844967 0.565347 0.058 Uiso 1 1 calc R U . A 2
C6N C 0.7185(7) 0.8691(8) 0.5030(4) 0.061(4) Uani 1 1 d . . . A 2
H6N1 H 0.742263 0.919790 0.520007 0.073 Uiso 1 1 calc R U . A 2
H6N2 H 0.746089 0.815454 0.507989 0.073 Uiso 1 1 calc R U . A 2
H6N3 H 0.709917 0.881084 0.465049 0.073 Uiso 1 1 calc R U . A 2
C7N C 0.6265(6) 0.6851(6) 0.5150(3) 0.035(3) Uani 1 1 d . . . A 2
C8N C 0.6744(5) 0.6581(6) 0.5508(3) 0.028(2) Uani 1 1 d . . . A 2
H8N H 0.699009 0.702211 0.570898 0.033 Uiso 1 1 calc R U . A 2
C9N C 0.6905(5) 0.5703(6) 0.5607(3) 0.026(2) Uani 1 1 d . . . A 2
C10N C 0.7470(5) 0.5396(6) 0.5968(3) 0.028(2) Uani 1 1 d . . . A 2
C11N C 0.7958(5) 0.6028(6) 0.6252(3) 0.036(3) Uani 1 1 d . . . A 2
H11A H 0.770742 0.653350 0.639134 0.044 Uiso 1 1 calc R U . A 2
H11B H 0.819332 0.571722 0.655660 0.044 Uiso 1 1 calc R U . A 2
C12N C 0.8465(6) 0.6377(7) 0.5899(4) 0.048(3) Uani 1 1 d . . . A 2
H12A H 0.877149 0.678418 0.609928 0.058 Uiso 1 1 calc R U . A 2
H12B H 0.872065 0.587957 0.576572 0.058 Uiso 1 1 calc R U . A 2
H12C H 0.823484 0.669570 0.560049 0.058 Uiso 1 1 calc R U . A 2
C13N C 0.7448(5) 0.4509(6) 0.5959(3) 0.028(2) Uani 1 1 d . . . A 2
C14N C 0.7942(6) 0.3844(8) 0.6221(4) 0.053(3) Uani 1 1 d . . . A 2
H14A H 0.819434 0.413924 0.652355 0.064 Uiso 1 1 calc R U . A 2
H14B H 0.768576 0.334701 0.636455 0.064 Uiso 1 1 calc R U . A 2
C15N C 0.8430(5) 0.3469(8) 0.5867(4) 0.048(3) Uani 1 1 d . . . A 2
H15A H 0.872756 0.304983 0.606603 0.057 Uiso 1 1 calc R U . A 2
H15B H 0.818712 0.315906 0.557128 0.057 Uiso 1 1 calc R U . A 2
H15C H 0.869667 0.395280 0.573058 0.057 Uiso 1 1 calc R U . A 2
C16N C 0.6900(5) 0.4250(6) 0.5581(3) 0.030(2) Uani 1 1 d . . . A 2
C17N C 0.6745(5) 0.3381(5) 0.5457(3) 0.029(2) Uani 1 1 d . . . A 2
H17N H 0.699097 0.292784 0.564797 0.035 Uiso 1 1 calc R U . A 2
C18N C 0.6258(5) 0.3120(6) 0.5076(3) 0.030(2) Uani 1 1 d . . . A 2
C19N C 0.6134(5) 0.2198(6) 0.4935(3) 0.031(2) Uani 1 1 d . . . A 2
C20N C 0.6484(7) 0.1415(6) 0.5155(4) 0.055(4) Uani 1 1 d . . . A 2
H20A H 0.622211 0.087443 0.505127 0.066 Uiso 1 1 calc R U . A 2
H20B H 0.651949 0.145274 0.554566 0.066 Uiso 1 1 calc R U . A 2
C21N C 0.7218(7) 0.1336(7) 0.4949(5) 0.072(4) Uani 1 1 d . . . A 2
H21A H 0.744170 0.080588 0.510260 0.086 Uiso 1 1 calc R U . A 2
H21B H 0.718232 0.128875 0.456276 0.086 Uiso 1 1 calc R U . A 2
H21C H 0.747938 0.186643 0.505661 0.086 Uiso 1 1 calc R U . A 2
C22N C 0.5620(6) 0.2220(5) 0.4522(3) 0.036(3) Uani 1 1 d . . . A 2
C23N C 0.5295(7) 0.1478(6) 0.4230(3) 0.051(3) Uani 1 1 d . . . A 2
H23A H 0.480491 0.158486 0.418906 0.061 Uiso 1 1 calc R U . A 2
H23B H 0.537277 0.092425 0.443719 0.061 Uiso 1 1 calc R U . A 2
C24N C 0.5560(7) 0.1353(7) 0.3675(4) 0.060(4) Uani 1 1 d . . . A 2
H24A H 0.532880 0.085046 0.349544 0.072 Uiso 1 1 calc R U . A 2
H24B H 0.547552 0.189539 0.346608 0.072 Uiso 1 1 calc R U . A 2
H24C H 0.604336 0.123480 0.371421 0.072 Uiso 1 1 calc R U . A 2
C25N C 0.5457(5) 0.3133(6) 0.4436(3) 0.029(2) Uani 1 1 d . . . A 2
C26N C 0.4967(5) 0.3428(5) 0.4075(3) 0.022(2) Uani 1 1 d . . . A 2
H26N H 0.470846 0.299093 0.388049 0.027 Uiso 1 1 calc R U . A 2
C27N C 0.4813(4) 0.4318(5) 0.3967(3) 0.0197(19) Uani 1 1 d . . . A 2
C28N C 0.4335(5) 0.4605(6) 0.3548(3) 0.025(2) Uani 1 1 d . . . A 2
C29N C 0.3991(5) 0.4020(7) 0.3148(3) 0.035(2) Uani 1 1 d . . . A 2
H29A H 0.357988 0.432134 0.299726 0.042 Uiso 1 1 calc R U . A 2
H29B H 0.385283 0.346802 0.332326 0.042 Uiso 1 1 calc R U . A 2
C30N C 0.4420(5) 0.3774(7) 0.2702(4) 0.048(3) Uani 1 1 d . . . A 2
H30A H 0.416417 0.338591 0.245068 0.057 Uiso 1 1 calc R U . A 2
H30B H 0.455060 0.431588 0.252111 0.057 Uiso 1 1 calc R U . A 2
H30C H 0.482378 0.346185 0.284737 0.057 Uiso 1 1 calc R U . A 2
C31N C 0.4330(5) 0.5518(5) 0.3560(3) 0.024(2) Uani 1 1 d . . . A 2
C32N C 0.3954(5) 0.6137(6) 0.3204(3) 0.032(2) Uani 1 1 d . . . A 2
H32A H 0.378567 0.663760 0.341029 0.039 Uiso 1 1 calc R U . A 2
H32B H 0.356310 0.582822 0.302388 0.039 Uiso 1 1 calc R U . A 2
C33N C 0.4420(6) 0.6506(7) 0.2779(3) 0.052(3) Uani 1 1 d . . . A 2
H33A H 0.416493 0.691958 0.254251 0.062 Uiso 1 1 calc R U . A 2
H33B H 0.480392 0.681739 0.295826 0.062 Uiso 1 1 calc R U . A 2
H33C H 0.458179 0.600959 0.257261 0.062 Uiso 1 1 calc R U . A 2
C34N C 0.4814(5) 0.5757(5) 0.4003(3) 0.021(2) Uani 1 1 d . . . A 2
C35N C 0.4961(5) 0.6638(6) 0.4139(3) 0.029(2) Uani 1 1 d . . . A 2
H35N H 0.470508 0.709369 0.395959 0.035 Uiso 1 1 calc R U . A 2
C36N C 0.5574(7) 0.8764(8) 0.3811(4) 0.062(4) Uani 1 1 d . . . A 2
H36A H 0.535284 0.928296 0.364107 0.074 Uiso 1 1 calc R U . A 2
H36B H 0.605728 0.887310 0.386415 0.074 Uiso 1 1 calc R U . A 2
H36C H 0.549161 0.823964 0.358589 0.074 Uiso 1 1 calc R U . A 2
C1A C 0.8669(7) 0.4747(9) 0.4600(4) 0.077(3) Uani 1 1 d D U . B 1
C2A C 0.9180(7) 0.5387(9) 0.4509(4) 0.078(3) Uani 1 1 d D U . B 1
C3A C 0.9686(7) 0.4944(10) 0.4234(5) 0.083(3) Uani 1 1 d D U . B 1
C4A C 0.9497(8) 0.4040(10) 0.4137(5) 0.088(3) Uani 1 1 d D U . B 1
C5A C 0.8881(8) 0.3889(9) 0.4381(5) 0.087(3) Uani 1 1 d D U . B 1
C6A C 0.9642(8) 0.3658(11) 0.3687(6) 0.089(3) Uani 1 1 d . U . B 1
C7A C 0.9996(7) 0.4051(10) 0.3295(6) 0.089(3) Uani 1 1 d D U . B 1
C8A C 1.0208(6) 0.4976(10) 0.3373(6) 0.088(3) Uani 1 1 d D U . B 1
C9A C 0.9997(8) 0.5389(11) 0.3843(6) 0.083(3) Uani 1 1 d . U . B 1
C10A C 0.9822(6) 0.6318(8) 0.3735(5) 0.073(3) Uani 1 1 d D U . B 1
C11A C 0.9885(6) 0.6716(8) 0.3237(4) 0.069(3) Uani 1 1 d D U . B 1
C12A C 0.6913(8) 0.7164(9) 0.3578(6) 0.108(3) Uani 1 1 d D U . B 1
C13A C 1.0189(7) 0.5368(11) 0.2832(6) 0.098(3) Uani 1 1 d D U . B 1
C14A C 0.9980(7) 0.4711(11) 0.2434(6) 0.089(3) Uani 1 1 d D U . B 1
C15A C 0.9852(7) 0.3912(10) 0.2724(6) 0.084(3) Uani 1 1 d D U . B 1
C16A C 0.9623(7) 0.4889(10) 0.1974(5) 0.089(3) Uani 1 1 d D U . B 1
C17A C 0.9431(8) 0.5780(10) 0.1858(5) 0.087(3) Uani 1 1 d D U . B 1
C18A C 0.9589(7) 0.6429(10) 0.2263(5) 0.084(3) Uani 1 1 d D U . B 1
C19A C 0.9137(7) 0.7127(8) 0.2304(5) 0.084(3) Uani 1 1 d D U . B 1
C20A C 0.8500(8) 0.7080(8) 0.2031(5) 0.082(3) Uani 1 1 d D U . B 1
C21A C 0.8313(9) 0.6418(11) 0.1620(5) 0.086(3) Uani 1 1 d . U . B 1
C22A C 0.8818(8) 0.5770(10) 0.1536(4) 0.086(3) Uani 1 1 d D U . B 1
C23A C 0.8659(7) 0.4831(10) 0.1464(5) 0.099(3) Uani 1 1 d D U . B 1
C24A C 0.9158(7) 0.4261(9) 0.1741(5) 0.088(3) Uani 1 1 d D U . B 1
C25A C 0.8977(7) 0.3486(9) 0.2025(5) 0.085(3) Uani 1 1 d D U . B 1
C26A C 0.9377(8) 0.3338(10) 0.2523(6) 0.084(3) Uani 1 1 d . U . B 1
C27A C 0.9043(7) 0.2781(7) 0.2904(5) 0.082(3) Uani 1 1 d D U . B 1
C28A C 0.9199(7) 0.2937(8) 0.3468(6) 0.085(3) Uani 1 1 d D U . B 1
C29A C 0.8337(7) 0.2486(7) 0.2797(6) 0.085(3) Uani 1 1 d D U . B 1
C30A C 0.6933(7) 0.2834(8) 0.2883(5) 0.079(3) Uani 1 1 d D U . B 1
C31A C 0.8256(8) 0.3207(9) 0.1897(5) 0.091(3) Uani 1 1 d D U . B 1
C32A C 0.7830(7) 0.3721(8) 0.1561(4) 0.076(3) Uani 1 1 d D U . B 1
C33A C 0.8064(7) 0.4597(10) 0.1366(4) 0.095(3) Uani 1 1 d D U . B 1
C34A C 0.7535(8) 0.5276(10) 0.1360(4) 0.087(3) Uani 1 1 d D U . B 1
C35A C 0.7601(9) 0.6154(11) 0.1549(5) 0.086(3) Uani 1 1 d . U . B 1
C36A C 0.6956(7) 0.4822(9) 0.1509(4) 0.081(3) Uani 1 1 d D U . B 1
C37A C 0.7132(7) 0.3898(9) 0.1634(3) 0.070(3) Uani 1 1 d D U . B 1
C38A C 0.6838(6) 0.3460(8) 0.2004(4) 0.061(3) Uani 1 1 d D U . B 1
C39A C 0.7241(7) 0.2808(7) 0.2329(5) 0.070(3) Uani 1 1 d D U . B 1
C40A C 0.7310(9) 0.2686(10) 0.3345(7) 0.092(3) Uani 1 1 d . U . B 1
C41A C 0.6377(6) 0.3514(7) 0.2841(5) 0.065(3) Uani 1 1 d D U . B 1
C42A C 0.6340(6) 0.3884(8) 0.2299(5) 0.067(3) Uani 1 1 d D U . B 1
C43A C 0.6151(6) 0.4729(9) 0.2195(5) 0.070(3) Uani 1 1 d D U . B 1
C44A C 0.6025(6) 0.5326(9) 0.2596(5) 0.074(3) Uani 1 1 d D U . B 1
C45A C 0.6125(7) 0.5056(9) 0.3156(6) 0.070(3) Uani 1 1 d . U . B 1
C46A C 0.6282(7) 0.4126(9) 0.3252(5) 0.069(3) Uani 1 1 d . U . B 1
C47A C 0.6460(7) 0.5207(9) 0.1797(5) 0.079(3) Uani 1 1 d D U . B 1
C48A C 0.6523(7) 0.6078(10) 0.1971(6) 0.090(3) Uani 1 1 d D U . B 1
C49A C 0.7104(9) 0.6551(11) 0.1870(6) 0.088(3) Uani 1 1 d . U . B 1
C50A C 0.6244(7) 0.6130(10) 0.2440(6) 0.089(3) Uani 1 1 d D U . B 1
C51A C 0.6454(7) 0.6762(9) 0.2818(6) 0.095(3) Uani 1 1 d D U . B 1
C52A C 0.6963(8) 0.7381(10) 0.2730(6) 0.099(3) Uani 1 1 d D U . B 1
C53A C 0.7342(9) 0.7287(10) 0.2255(7) 0.090(3) Uani 1 1 d . U . B 1
C54A C 0.8005(7) 0.7503(8) 0.2303(6) 0.083(3) Uani 1 1 d D U . B 1
C55A C 0.7181(6) 0.6116(9) 0.4245(4) 0.084(3) Uani 1 1 d D U . B 1
C56A C 0.7946(9) 0.2674(9) 0.2307(6) 0.088(3) Uani 1 1 d . U . B 1
C57A C 0.8336(8) 0.7612(10) 0.3718(6) 0.093(3) Uani 1 1 d D U . B 1
C58A C 0.9980(7) 0.6202(10) 0.2790(6) 0.085(3) Uani 1 1 d D U . B 1
C59A C 0.9369(6) 0.7442(8) 0.3225(5) 0.084(3) Uani 1 1 d D U . B 1
C60A C 0.9012(7) 0.7424(8) 0.3707(5) 0.080(3) Uani 1 1 d D U . B 1
C61A C 0.9335(7) 0.6735(9) 0.4029(5) 0.072(3) Uani 1 1 d D U . B 1
C62A C 0.8958(8) 0.6285(9) 0.4407(4) 0.070(3) Uani 1 1 d . U . B 1
C63A C 0.8310(7) 0.6516(8) 0.4416(4) 0.069(3) Uani 1 1 d D U . B 1
C64A C 0.7977(8) 0.7215(9) 0.4075(5) 0.088(3) Uani 1 1 d D U . B 1
C65A C 0.7804(7) 0.5842(9) 0.4512(4) 0.073(3) Uani 1 1 d D U . B 1
C66A C 0.7273(7) 0.6918(9) 0.3990(5) 0.094(3) Uani 1 1 d D U . B 1
C67A C 0.9039(7) 0.7656(9) 0.2773(5) 0.100(3) Uani 1 1 d D U . B 1
C68A C 0.6727(7) 0.5464(9) 0.3990(5) 0.074(3) Uani 1 1 d D U . B 1
C69A C 0.6352(7) 0.5743(9) 0.3526(5) 0.080(3) Uani 1 1 d D U . B 1
C70A C 0.6430(7) 0.6614(8) 0.3342(6) 0.097(3) Uani 1 1 d D U . B 1
C71A C 0.6890(7) 0.4571(8) 0.4097(4) 0.072(3) Uani 1 1 d D U . B 1
C72A C 0.7511(7) 0.4286(8) 0.4389(4) 0.069(3) Uani 1 1 d D U . B 1
C73A C 0.8009(8) 0.4968(9) 0.4584(4) 0.069(3) Uani 1 1 d . U . B 1
C74A C 0.7730(7) 0.3404(8) 0.4223(4) 0.078(3) Uani 1 1 d D U . B 1
C75A C 0.7189(7) 0.3101(8) 0.3780(5) 0.080(3) Uani 1 1 d D U . B 1
C76A C 0.6680(7) 0.3859(9) 0.3726(5) 0.078(3) Uani 1 1 d D U . B 1
C77A C 0.7239(8) 0.7642(9) 0.3162(7) 0.104(3) Uani 1 1 d D U . B 1
C78A C 0.8033(7) 0.2454(7) 0.3340(6) 0.086(3) Uani 1 1 d D U . B 1
C79A C 0.8606(8) 0.2730(7) 0.3748(5) 0.081(3) Uani 1 1 d D U . B 1
C80A C 0.8415(9) 0.3247(10) 0.4220(5) 0.086(3) Uani 1 1 d . U . B 1
C81A C 0.8303(7) 0.7819(8) 0.2781(5) 0.089(3) Uani 1 1 d D U . B 1
C82A C 0.7933(8) 0.7824(9) 0.3206(6) 0.093(3) Uani 1 1 d D U . B 1
S1S S 0.7944(3) 0.5168(3) 0.27439(16) 0.0637(19) Uani 0.687(9) 1 d . . P . .
S2S S 0.8419(5) 0.5102(7) 0.3137(4) 0.059(4) Uani 0.313(9) 1 d . . P C .
Sc1 Sc 0.7575(16) 0.4090(18) 0.3186(10) 0.052(5) Uani 0.0168(10) 1 d . U P C 3
Dy1A Dy 0.7575(16) 0.4090(18) 0.3186(10) 0.052(5) Uani 0.0168(10) 1 d . U P C 3
Sc2 Sc 0.81037(18) 0.4013(2) 0.25117(12) 0.0388(11) Uani 0.1200(10) 1 d . U P C
4
Dy2A Dy 0.81037(18) 0.4013(2) 0.25117(12) 0.0388(11) Uani 0.1200(10) 1 d . U P
C 4
Sc3 Sc 0.79915(7) 0.41271(7) 0.34522(4) 0.0444(5) Uani 0.3470(11) 1 d . U P C 5
Dy3A Dy 0.79915(7) 0.41271(7) 0.34522(4) 0.0444(5) Uani 0.3470(11) 1 d . U P C
5
Sc4 Sc 0.8700(16) 0.3858(17) 0.3107(9) 0.048(4) Uani 0.0162(9) 1 d . U P C 6
Dy4A Dy 0.8700(16) 0.3858(17) 0.3107(9) 0.048(4) Uani 0.0162(9) 1 d . U P C 6
Dy1 Dy 0.86760(10) 0.63220(11) 0.30273(7) 0.0428(6) Uani 0.2273(11) 1 d . U P C
7
Sc1A Sc 0.86760(10) 0.63220(11) 0.30273(7) 0.0428(6) Uani 0.2273(11) 1 d . U P
C 7
Dy2 Dy 0.8485(14) 0.5266(18) 0.3804(11) 0.134(6) Uani 0.0358(12) 1 d . U P C 8
Sc2A Sc 0.8485(14) 0.5266(18) 0.3804(11) 0.134(6) Uani 0.0358(12) 1 d . U P C 8
Dy3 Dy 0.75233(13) 0.60867(14) 0.31769(9) 0.0467(8) Uani 0.1944(12) 1 d . U P C
9
Sc3A Sc 0.75233(13) 0.60867(14) 0.31769(9) 0.0467(8) Uani 0.1944(12) 1 d . U P
C 9
Dy4 Dy 0.8025(9) 0.6104(9) 0.3458(6) 0.084(4) Uani 0.0425(12) 1 d . U P C 10
Sc4A Sc 0.8025(9) 0.6104(9) 0.3458(6) 0.084(4) Uani 0.0425(12) 1 d . . P C 10
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'
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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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'
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
C6X C1X C2X 119.4(12) . . ?
C6X C1X H1X 120.3 . . ?
C2X C1X H1X 120.3 . . ?
C3X C2X C1X 119.9(12) . . ?
C3X C2X H2X 120.1 . . ?
C1X C2X H2X 120.1 . . ?
C4X C3X C2X 118.7(12) . . ?
C4X C3X H3X 120.6 . . ?
C2X C3X H3X 120.6 . . ?
C3X C4X C5X 121.6(14) . . ?
C3X C4X H4X 119.2 . . ?
C5X C4X H4X 119.2 . . ?
C6X C5X C4X 118.6(15) . . ?
C6X C5X H5X 120.7 . . ?
C4X C5X H5X 120.7 . . ?
C1X C6X C5X 121.5(11) . . ?
C1X C6X H6X 119.2 . . ?
C5X C6X H6X 119.2 . . ?
C12X C7X C8X 118.1(14) . . ?
C12X C7X H7X 120.9 . . ?
C8X C7X H7X 120.9 . . ?
C9X C8X C7X 122.6(16) . . ?
C9X C8X H8X 118.7 . . ?
C7X C8X H8X 118.7 . . ?
C8X C9X C10X 118.4(16) . . ?
C8X C9X H9X 120.8 . . ?
C10X C9X H9X 120.8 . . ?
C11X C10X C9X 115.1(14) . . ?
C11X C10X H10X 122.5 . . ?
C9X C10X H10X 122.5 . . ?
C10X C11X C12X 123.2(16) . . ?
C10X C11X H11X 118.4 . . ?
C12X C11X H11X 118.4 . . ?
C7X C12X C11X 117.9(15) . . ?
C7X C12X H12X 121.0 . . ?
C11X C12X H12X 121.0 . . ?
N2 Ni1 N1 90.4(3) . . ?
N2 Ni1 N3 90.0(3) . . ?
N1 Ni1 N3 176.5(3) . . ?
N2 Ni1 N4 177.2(3) . . ?
N1 Ni1 N4 89.4(3) . . ?
N3 Ni1 N4 90.1(3) . . ?
C16N N1 C9N 104.7(7) . . ?
C16N N1 Ni1 127.9(6) . . ?
C9N N1 Ni1 127.5(6) . . ?
C1N N2 C7N 104.0(7) . . ?
C1N N2 Ni1 129.1(6) . . ?
C7N N2 Ni1 126.9(6) . . ?
C34N N3 C27N 103.5(6) . . ?
C34N N3 Ni1 127.5(5) . . ?
C27N N3 Ni1 129.0(5) . . ?
C18N N4 C25N 103.3(7) . . ?
C18N N4 Ni1 129.1(6) . . ?
C25N N4 Ni1 127.6(6) . . ?
C35N C1N N2 124.3(8) . . ?
C35N C1N C2N 122.4(8) . . ?
N2 C1N C2N 113.2(7) . . ?
C4N C2N C1N 104.4(8) . . ?
C4N C2N C3N 129.6(8) . . ?
C1N C2N C3N 125.8(8) . . ?
C2N C3N C36N 111.2(9) . . ?
C2N C3N H3N1 109.4 . . ?
C36N C3N H3N1 109.4 . . ?
C2N C3N H3N2 109.4 . . ?
C36N C3N H3N2 109.4 . . ?
H3N1 C3N H3N2 108.0 . . ?
C2N C4N C7N 107.9(8) . . ?
C2N C4N C5N 127.4(8) . . ?
C7N C4N C5N 124.6(8) . . ?
C6N C5N C4N 112.8(9) . . ?
C6N C5N H5N1 109.0 . . ?
C4N C5N H5N1 109.0 . . ?
C6N C5N H5N2 109.0 . . ?
C4N C5N H5N2 109.0 . . ?
H5N1 C5N H5N2 107.8 . . ?
C5N C6N H6N1 109.5 . . ?
C5N C6N H6N2 109.5 . . ?
H6N1 C6N H6N2 109.5 . . ?
C5N C6N H6N3 109.5 . . ?
H6N1 C6N H6N3 109.5 . . ?
H6N2 C6N H6N3 109.5 . . ?
C8N C7N N2 126.2(8) . . ?
C8N C7N C4N 123.5(8) . . ?
N2 C7N C4N 110.3(8) . . ?
C7N C8N C9N 124.2(8) . . ?
C7N C8N H8N 117.9 . . ?
C9N C8N H8N 117.9 . . ?
C8N C9N N1 124.9(8) . . ?
C8N C9N C10N 124.8(8) . . ?
N1 C9N C10N 110.3(7) . . ?
C13N C10N C9N 106.2(8) . . ?
C13N C10N C11N 131.1(9) . . ?
C9N C10N C11N 122.6(8) . . ?
C12N C11N C10N 112.2(7) . . ?
C12N C11N H11A 109.2 . . ?
C10N C11N H11A 109.2 . . ?
C12N C11N H11B 109.2 . . ?
C10N C11N H11B 109.2 . . ?
H11A C11N H11B 107.9 . . ?
C11N C12N H12A 109.5 . . ?
C11N C12N H12B 109.5 . . ?
H12A C12N H12B 109.5 . . ?
C11N C12N H12C 109.5 . . ?
H12A C12N H12C 109.5 . . ?
H12B C12N H12C 109.5 . . ?
C10N C13N C16N 107.5(8) . . ?
C10N C13N C14N 129.0(9) . . ?
C16N C13N C14N 122.9(8) . . ?
C15N C14N C13N 114.8(8) . . ?
C15N C14N H14A 108.6 . . ?
C13N C14N H14A 108.6 . . ?
C15N C14N H14B 108.6 . . ?
C13N C14N H14B 108.6 . . ?
H14A C14N H14B 107.6 . . ?
C14N C15N H15A 109.5 . . ?
C14N C15N H15B 109.5 . . ?
H15A C15N H15B 109.5 . . ?
C14N C15N H15C 109.5 . . ?
H15A C15N H15C 109.5 . . ?
H15B C15N H15C 109.5 . . ?
N1 C16N C17N 125.3(8) . . ?
N1 C16N C13N 111.2(8) . . ?
C17N C16N C13N 123.5(8) . . ?
C18N C17N C16N 124.6(8) . . ?
C18N C17N H17N 117.7 . . ?
C16N C17N H17N 117.7 . . ?
N4 C18N C17N 123.7(8) . . ?
N4 C18N C19N 113.2(7) . . ?
C17N C18N C19N 123.0(8) . . ?
C22N C19N C18N 105.2(7) . . ?
C22N C19N C20N 127.2(9) . . ?
C18N C19N C20N 127.5(9) . . ?
C19N C20N C21N 111.1(8) . . ?
C19N C20N H20A 109.4 . . ?
C21N C20N H20A 109.4 . . ?
C19N C20N H20B 109.4 . . ?
C21N C20N H20B 109.4 . . ?
H20A C20N H20B 108.0 . . ?
C20N C21N H21A 109.5 . . ?
C20N C21N H21B 109.5 . . ?
H21A C21N H21B 109.5 . . ?
C20N C21N H21C 109.5 . . ?
H21A C21N H21C 109.5 . . ?
H21B C21N H21C 109.5 . . ?
C19N C22N C25N 106.4(8) . . ?
C19N C22N C23N 128.8(8) . . ?
C25N C22N C23N 124.7(9) . . ?
C22N C23N C24N 112.4(9) . . ?
C22N C23N H23A 109.1 . . ?
C24N C23N H23A 109.1 . . ?
C22N C23N H23B 109.1 . . ?
C24N C23N H23B 109.1 . . ?
H23A C23N H23B 107.9 . . ?
C23N C24N H24A 109.5 . . ?
C23N C24N H24B 109.5 . . ?
H24A C24N H24B 109.5 . . ?
C23N C24N H24C 109.5 . . ?
H24A C24N H24C 109.5 . . ?
H24B C24N H24C 109.5 . . ?
C26N C25N C22N 124.2(8) . . ?
C26N C25N N4 123.9(8) . . ?
C22N C25N N4 111.9(8) . . ?
C25N C26N C27N 125.5(8) . . ?
C25N C26N H26N 117.2 . . ?
C27N C26N H26N 117.2 . . ?
N3 C27N C26N 123.8(7) . . ?
N3 C27N C28N 112.3(7) . . ?
C26N C27N C28N 123.9(7) . . ?
C31N C28N C27N 106.9(7) . . ?
C31N C28N C29N 127.4(8) . . ?
C27N C28N C29N 125.2(8) . . ?
C28N C29N C30N 113.4(8) . . ?
C28N C29N H29A 108.9 . . ?
C30N C29N H29A 108.9 . . ?
C28N C29N H29B 108.9 . . ?
C30N C29N H29B 108.9 . . ?
H29A C29N H29B 107.7 . . ?
C29N C30N H30A 109.5 . . ?
C29N C30N H30B 109.5 . . ?
H30A C30N H30B 109.5 . . ?
C29N C30N H30C 109.5 . . ?
H30A C30N H30C 109.5 . . ?
H30B C30N H30C 109.5 . . ?
C28N C31N C34N 104.7(7) . . ?
C28N C31N C32N 128.9(8) . . ?
C34N C31N C32N 126.4(7) . . ?
C31N C32N C33N 110.0(8) . . ?
C31N C32N H32A 109.7 . . ?
C33N C32N H32A 109.7 . . ?
C31N C32N H32B 109.7 . . ?
C33N C32N H32B 109.7 . . ?
H32A C32N H32B 108.2 . . ?
C32N C33N H33A 109.5 . . ?
C32N C33N H33B 109.5 . . ?
H33A C33N H33B 109.5 . . ?
C32N C33N H33C 109.5 . . ?
H33A C33N H33C 109.5 . . ?
H33B C33N H33C 109.5 . . ?
N3 C34N C35N 125.1(7) . . ?
N3 C34N C31N 112.5(6) . . ?
C35N C34N C31N 122.3(7) . . ?
C1N C35N C34N 123.9(8) . . ?
C1N C35N H35N 118.1 . . ?
C34N C35N H35N 118.1 . . ?
C3N C36N H36A 109.5 . . ?
C3N C36N H36B 109.5 . . ?
H36A C36N H36B 109.5 . . ?
C3N C36N H36C 109.5 . . ?
H36A C36N H36C 109.5 . . ?
H36B C36N H36C 109.5 . . ?
C73A C1A C2A 122.3(13) . . ?
C73A C1A C5A 120.6(12) . . ?
C2A C1A C5A 107.2(11) . . ?
C3A C2A C1A 107.7(11) . . ?
C3A C2A C62A 124.6(12) . . ?
C1A C2A C62A 116.3(13) . . ?
C9A C3A C4A 117.6(13) . . ?
C9A C3A C2A 119.8(13) . . ?
C4A C3A C2A 109.9(11) . . ?
C6A C4A C3A 119.3(15) . . ?
C6A C4A C5A 123.5(15) . . ?
C3A C4A C5A 107.4(11) . . ?
C80A C5A C4A 124.2(15) . . ?
C80A C5A C1A 120.9(15) . . ?
C4A C5A C1A 107.7(11) . . ?
C4A C6A C7A 125.7(17) . . ?
C4A C6A C28A 118.4(17) . . ?
C7A C6A C28A 111.3(14) . . ?
C6A C7A C8A 117.6(13) . . ?
C6A C7A C15A 124.7(14) . . ?
C8A C7A C15A 107.6(11) . . ?
C9A C8A C7A 115.0(13) . . ?
C9A C8A C13A 127.2(13) . . ?
C7A C8A C13A 105.3(10) . . ?
C3A C9A C8A 124.3(15) . . ?
C3A C9A C10A 118.8(15) . . ?
C8A C9A C10A 109.9(13) . . ?
C11A C10A C61A 113.3(11) . . ?
C11A C10A C9A 122.4(12) . . ?
C61A C10A C9A 119.3(12) . . ?
C58A C11A C10A 121.3(11) . . ?
C58A C11A C59A 121.4(10) . . ?
C10A C11A C59A 102.6(9) . . ?
C66A C12A C70A 121.0(13) . . ?
C66A C12A C77A 118.4(15) . . ?
C70A C12A C77A 108.6(11) . . ?
C58A C13A C14A 121.2(14) . . ?
C58A C13A C8A 115.6(13) . . ?
C14A C13A C8A 110.9(11) . . ?
C16A C14A C15A 120.2(14) . . ?
C16A C14A C13A 124.9(15) . . ?
C15A C14A C13A 105.4(11) . . ?
C26A C15A C14A 119.1(14) . . ?
C26A C15A C7A 122.7(14) . . ?
C14A C15A C7A 110.8(11) . . ?
C14A C16A C24A 121.0(14) . . ?
C14A C16A C17A 118.9(14) . . ?
C24A C16A C17A 112.5(12) . . ?
C22A C17A C16A 108.5(11) . . ?
C22A C17A C18A 123.6(14) . . ?
C16A C17A C18A 117.0(13) . . ?
C19A C18A C17A 117.2(13) . . ?
C19A C18A C58A 113.1(11) . . ?
C17A C18A C58A 122.9(13) . . ?
C18A C19A C20A 119.6(12) . . ?
C18A C19A C67A 126.9(11) . . ?
C20A C19A C67A 104.9(11) . . ?
C19A C20A C54A 112.5(11) . . ?
C19A C20A C21A 123.8(14) . . ?
C54A C20A C21A 120.4(14) . . ?
C22A C21A C35A 119.0(16) . . ?
C22A C21A C20A 115.0(14) . . ?
C35A C21A C20A 117.4(15) . . ?
C17A C22A C21A 119.6(13) . . ?
C17A C22A C23A 104.7(11) . . ?
C21A C22A C23A 121.9(13) . . ?
C33A C23A C24A 122.6(13) . . ?
C33A C23A C22A 119.7(14) . . ?
C24A C23A C22A 112.1(11) . . ?
C16A C24A C25A 121.0(12) . . ?
C16A C24A C23A 102.3(10) . . ?
C25A C24A C23A 122.2(11) . . ?
C24A C25A C26A 114.6(13) . . ?
C24A C25A C31A 113.1(11) . . ?
C26A C25A C31A 126.3(14) . . ?
C15A C26A C25A 123.4(16) . . ?
C15A C26A C27A 117.1(14) . . ?
C25A C26A C27A 114.0(14) . . ?
C28A C27A C26A 118.5(12) . . ?
C28A C27A C29A 110.8(11) . . ?
C26A C27A C29A 121.4(12) . . ?
C27A C28A C79A 108.8(11) . . ?
C27A C28A C6A 124.2(13) . . ?
C79A C28A C6A 117.2(13) . . ?
C56A C29A C27A 122.9(14) . . ?
C56A C29A C78A 123.2(14) . . ?
C27A C29A C78A 106.2(10) . . ?
C40A C30A C41A 121.8(13) . . ?
C40A C30A C39A 122.2(14) . . ?
C41A C30A C39A 106.9(9) . . ?
C32A C31A C56A 117.3(14) . . ?
C32A C31A C25A 120.3(12) . . ?
C56A C31A C25A 116.3(13) . . ?
C31A C32A C37A 125.0(11) . . ?
C31A C32A C33A 120.0(11) . . ?
C37A C32A C33A 102.2(10) . . ?
C23A C33A C34A 118.8(14) . . ?
C23A C33A C32A 120.0(13) . . ?
C34A C33A C32A 111.8(10) . . ?
C35A C34A C36A 114.7(14) . . ?
C35A C34A C33A 126.8(14) . . ?
C36A C34A C33A 105.4(11) . . ?
C34A C35A C21A 111.0(16) . . ?
C34A C35A C49A 121.5(15) . . ?
C21A C35A C49A 120.9(16) . . ?
C47A C36A C34A 124.4(13) . . ?
C47A C36A C37A 116.5(12) . . ?
C34A C36A C37A 109.1(11) . . ?
C38A C37A C32A 119.1(12) . . ?
C38A C37A C36A 121.0(12) . . ?
C32A C37A C36A 111.4(10) . . ?
C37A C38A C42A 120.8(12) . . ?
C37A C38A C39A 118.2(12) . . ?
C42A C38A C39A 111.9(9) . . ?
C56A C39A C38A 124.7(12) . . ?
C56A C39A C30A 119.4(12) . . ?
C38A C39A C30A 104.2(9) . . ?
C75A C40A C30A 121.5(17) . . ?
C75A C40A C78A 111.2(15) . . ?
C30A C40A C78A 120.4(16) . . ?
C46A C41A C42A 116.2(11) . . ?
C46A C41A C30A 122.0(11) . . ?
C42A C41A C30A 107.7(10) . . ?
C43A C42A C38A 120.7(12) . . ?
C43A C42A C41A 122.1(11) . . ?
C38A C42A C41A 109.3(10) . . ?
C42A C43A C44A 121.8(11) . . ?
C42A C43A C47A 119.2(13) . . ?
C44A C43A C47A 107.8(11) . . ?
C50A C44A C43A 106.3(11) . . ?
C50A C44A C45A 120.2(11) . . ?
C43A C44A C45A 120.5(11) . . ?
C69A C45A C46A 121.7(13) . . ?
C69A C45A C44A 116.3(12) . . ?
C46A C45A C44A 116.0(12) . . ?
C41A C46A C76A 109.6(13) . . ?
C41A C46A C45A 122.8(12) . . ?
C76A C46A C45A 120.4(12) . . ?
C48A C47A C36A 120.4(14) . . ?
C48A C47A C43A 106.7(11) . . ?
C36A C47A C43A 121.8(12) . . ?
C50A C48A C47A 107.4(11) . . ?
C50A C48A C49A 122.3(15) . . ?
C47A C48A C49A 118.6(15) . . ?
C48A C49A C35A 120.3(16) . . ?
C48A C49A C53A 118.2(17) . . ?
C35A C49A C53A 117.4(15) . . ?
C44A C50A C48A 111.7(12) . . ?
C44A C50A C51A 119.7(14) . . ?
C48A C50A C51A 121.4(15) . . ?
C70A C51A C50A 122.2(15) . . ?
C70A C51A C52A 110.1(12) . . ?
C50A C51A C52A 121.7(15) . . ?
C77A C52A C51A 110.2(13) . . ?
C77A C52A C53A 121.5(16) . . ?
C51A C52A C53A 119.2(15) . . ?
C54A C53A C52A 117.5(16) . . ?
C54A C53A C49A 118.9(16) . . ?
C52A C53A C49A 115.8(15) . . ?
C53A C54A C81A 120.5(15) . . ?
C53A C54A C20A 124.6(15) . . ?
C81A C54A C20A 108.2(11) . . ?
C66A C55A C65A 109.2(11) . . ?
C66A C55A C68A 118.7(11) . . ?
C65A C55A C68A 120.4(11) . . ?
C39A C56A C29A 117.8(15) . . ?
C39A C56A C31A 114.7(14) . . ?
C29A C56A C31A 118.7(15) . . ?
C64A C57A C60A 119.9(15) . . ?
C64A C57A C82A 113.4(14) . . ?
C60A C57A C82A 118.9(12) . . ?
C13A C58A C11A 121.4(14) . . ?
C13A C58A C18A 114.6(13) . . ?
C11A C58A C18A 119.5(12) . . ?
C67A C59A C60A 119.2(11) . . ?
C67A C59A C11A 119.5(10) . . ?
C60A C59A C11A 110.3(9) . . ?
C57A C60A C61A 122.1(13) . . ?
C57A C60A C59A 123.7(11) . . ?
C61A C60A C59A 105.1(10) . . ?
C10A C61A C62A 124.1(12) . . ?
C10A C61A C60A 108.4(10) . . ?
C62A C61A C60A 118.9(13) . . ?
C63A C62A C61A 116.5(13) . . ?
C63A C62A C2A 121.7(14) . . ?
C61A C62A C2A 113.1(14) . . ?
C62A C63A C65A 120.2(12) . . ?
C62A C63A C64A 124.2(12) . . ?
C65A C63A C64A 107.5(10) . . ?
C57A C64A C63A 118.1(14) . . ?
C57A C64A C66A 126.2(14) . . ?
C63A C64A C66A 104.6(10) . . ?
C73A C65A C55A 125.1(12) . . ?
C73A C65A C63A 118.4(12) . . ?
C55A C65A C63A 108.0(10) . . ?
C12A C66A C55A 123.1(13) . . ?
C12A C66A C64A 120.2(15) . . ?
C55A C66A C64A 110.7(11) . . ?
C59A C67A C19A 119.2(11) . . ?
C59A C67A C81A 117.1(11) . . ?
C19A C67A C81A 107.2(10) . . ?
C71A C68A C69A 123.1(11) . . ?
C71A C68A C55A 115.7(12) . . ?
C69A C68A C55A 116.4(11) . . ?
C70A C69A C68A 119.3(11) . . ?
C70A C69A C45A 119.2(13) . . ?
C68A C69A C45A 116.8(12) . . ?
C51A C70A C12A 104.6(12) . . ?
C51A C70A C69A 119.6(12) . . ?
C12A C70A C69A 120.7(12) . . ?
C68A C71A C76A 121.7(11) . . ?
C68A C71A C72A 123.6(11) . . ?
C76A C71A C72A 107.6(10) . . ?
C71A C72A C74A 112.3(9) . . ?
C71A C72A C73A 119.2(11) . . ?
C74A C72A C73A 120.7(12) . . ?
C1A C73A C65A 120.9(13) . . ?
C1A C73A C72A 117.8(14) . . ?
C65A C73A C72A 115.2(13) . . ?
C80A C74A C72A 118.1(12) . . ?
C80A C74A C75A 125.0(13) . . ?
C72A C74A C75A 105.3(10) . . ?
C40A C75A C76A 116.5(13) . . ?
C40A C75A C74A 125.5(14) . . ?
C76A C75A C74A 105.4(9) . . ?
C46A C76A C71A 116.3(12) . . ?
C46A C76A C75A 127.0(12) . . ?
C71A C76A C75A 109.4(10) . . ?
C52A C77A C82A 119.7(16) . . ?
C52A C77A C12A 106.5(12) . . ?
C82A C77A C12A 121.8(15) . . ?
C40A C78A C29A 116.6(13) . . ?
C40A C78A C79A 127.2(13) . . ?
C29A C78A C79A 105.4(10) . . ?
C28A C79A C80A 122.9(13) . . ?
C28A C79A C78A 108.7(10) . . ?
C80A C79A C78A 116.9(13) . . ?
C5A C80A C74A 121.5(15) . . ?
C5A C80A C79A 113.0(15) . . ?
C74A C80A C79A 113.8(14) . . ?
C82A C81A C54A 118.2(13) . . ?
C82A C81A C67A 127.7(12) . . ?
C54A C81A C67A 106.7(11) . . ?
C81A C82A C77A 122.1(15) . . ?
C81A C82A C57A 113.3(12) . . ?
C77A C82A C57A 118.9(15) . . ?
S2S S1S Sc2 92.2(6) . . ?
S2S S1S Dy3 86.9(5) . . ?
S2S S1S Sc1 78.7(9) . . ?
S2S S1S Dy4 56.5(6) . . ?
S2S S1S Dy1 55.3(5) . . ?
S2S S1S Sc3 53.0(5) . . ?
S1S S2S Dy2 137.0(12) . . ?
S1S S2S Sc3 93.1(6) . . ?
S1S S2S Dy4 88.1(8) . . ?
S1S S2S Dy1 90.2(6) . . ?
S1S S2S Sc4 103.5(10) . . ?
S1S Sc1 S2S 34.7(5) . . ?
S1S Sc2 S2S 34.6(3) . . ?
S2S Sc3 S1S 33.8(3) . . ?
S2S Sc4 S1S 29.7(5) . . ?
S2S Dy1 S1S 34.4(3) . . ?
S2S Dy2 S1S 18.7(6) . . ?
S1S Dy3 S2S 34.6(3) . . ?
S2S Dy4 S1S 35.4(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
C1X C6X 1.363(17) . ?
C1X C2X 1.418(16) . ?
C1X H1X 0.9500 . ?
C2X C3X 1.365(17) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.39(2) . ?
C3X H3X 0.9500 . ?
C4X C5X 1.391(17) . ?
C4X H4X 0.9500 . ?
C5X C6X 1.360(17) . ?
C5X H5X 0.9500 . ?
C6X H6X 0.9500 . ?
C7X C12X 1.351(19) . ?
C7X C8X 1.42(2) . ?
C7X H7X 0.9500 . ?
C8X C9X 1.297(18) . ?
C8X H8X 0.9500 . ?
C9X C10X 1.46(2) . ?
C9X H9X 0.9500 . ?
C10X C11X 1.38(2) . ?
C10X H10X 0.9500 . ?
C11X C12X 1.387(19) . ?
C11X H11X 0.9500 . ?
C12X H12X 0.9500 . ?
Ni1 N2 1.943(6) . ?
Ni1 N1 1.958(6) . ?
Ni1 N3 1.962(6) . ?
Ni1 N4 1.964(6) . ?
N1 C16N 1.370(11) . ?
N1 C9N 1.389(10) . ?
N2 C1N 1.376(10) . ?
N2 C7N 1.408(11) . ?
N3 C34N 1.372(10) . ?
N3 C27N 1.385(10) . ?
N4 C18N 1.369(11) . ?
N4 C25N 1.427(11) . ?
C1N C35N 1.371(12) . ?
C1N C2N 1.449(11) . ?
C2N C4N 1.387(12) . ?
C2N C3N 1.493(12) . ?
C3N C36N 1.579(14) . ?
C3N H3N1 0.9900 . ?
C3N H3N2 0.9900 . ?
C4N C7N 1.444(12) . ?
C4N C5N 1.529(13) . ?
C5N C6N 1.487(17) . ?
C5N H5N1 0.9900 . ?
C5N H5N2 0.9900 . ?
C6N H6N1 0.9800 . ?
C6N H6N2 0.9800 . ?
C6N H6N3 0.9800 . ?
C7N C8N 1.333(13) . ?
C8N C9N 1.377(12) . ?
C8N H8N 0.9500 . ?
C9N C10N 1.473(12) . ?
C10N C13N 1.335(12) . ?
C10N C11N 1.505(13) . ?
C11N C12N 1.499(14) . ?
C11N H11A 0.9900 . ?
C11N H11B 0.9900 . ?
C12N H12A 0.9800 . ?
C12N H12B 0.9800 . ?
C12N H12C 0.9800 . ?
C13N C16N 1.452(12) . ?
C13N C14N 1.522(13) . ?
C14N C15N 1.486(14) . ?
C14N H14A 0.9900 . ?
C14N H14B 0.9900 . ?
C15N H15A 0.9800 . ?
C15N H15B 0.9800 . ?
C15N H15C 0.9800 . ?
C16N C17N 1.373(12) . ?
C17N C18N 1.375(12) . ?
C17N H17N 0.9500 . ?
C18N C19N 1.449(13) . ?
C19N C22N 1.410(13) . ?
C19N C20N 1.458(13) . ?
C20N C21N 1.599(18) . ?
C20N H20A 0.9900 . ?
C20N H20B 0.9900 . ?
C21N H21A 0.9800 . ?
C21N H21B 0.9800 . ?
C21N H21C 0.9800 . ?
C22N C25N 1.423(12) . ?
C22N C23N 1.463(13) . ?
C23N C24N 1.553(14) . ?
C23N H23A 0.9900 . ?
C23N H23B 0.9900 . ?
C24N H24A 0.9800 . ?
C24N H24B 0.9800 . ?
C24N H24C 0.9800 . ?
C25N C26N 1.362(12) . ?
C26N C27N 1.395(11) . ?
C26N H26N 0.9500 . ?
C27N C28N 1.438(11) . ?
C28N C31N 1.371(11) . ?
C28N C29N 1.473(11) . ?
C29N C30N 1.517(13) . ?
C29N H29A 0.9900 . ?
C29N H29B 0.9900 . ?
C30N H30A 0.9800 . ?
C30N H30B 0.9800 . ?
C30N H30C 0.9800 . ?
C31N C34N 1.470(11) . ?
C31N C32N 1.463(11) . ?
C32N C33N 1.579(14) . ?
C32N H32A 0.9900 . ?
C32N H32B 0.9900 . ?
C33N H33A 0.9800 . ?
C33N H33B 0.9800 . ?
C33N H33C 0.9800 . ?
C34N C35N 1.394(11) . ?
C35N H35N 0.9500 . ?
C36N H36A 0.9800 . ?
C36N H36B 0.9800 . ?
C36N H36C 0.9800 . ?
C1A C73A 1.357(19) . ?
C1A C2A 1.434(17) . ?
C1A C5A 1.478(17) . ?
C2A C3A 1.435(18) . ?
C2A C62A 1.438(18) . ?
C3A C9A 1.38(2) . ?
C3A C4A 1.426(17) . ?
C4A C6A 1.33(2) . ?
C4A C5A 1.439(17) . ?
C5A C80A 1.382(19) . ?
C6A C7A 1.39(2) . ?
C6A C28A 1.48(2) . ?
C7A C8A 1.463(17) . ?
C7A C15A 1.470(17) . ?
C8A C9A 1.43(2) . ?
C8A C13A 1.493(18) . ?
C9A C10A 1.461(19) . ?
C10A C11A 1.411(15) . ?
C10A C61A 1.417(16) . ?
C11A C58A 1.397(15) . ?
C11A C59A 1.500(15) . ?
C12A C66A 1.277(15) . ?
C12A C70A 1.374(17) . ?
C12A C77A 1.468(18) . ?
C13A C58A 1.323(19) . ?
C13A C14A 1.450(18) . ?
C14A C16A 1.348(19) . ?
C14A C15A 1.442(18) . ?
C15A C26A 1.35(2) . ?
C16A C24A 1.420(16) . ?
C16A C17A 1.418(17) . ?
C17A C22A 1.420(17) . ?
C17A C18A 1.434(18) . ?
C18A C19A 1.394(16) . ?
C18A C58A 1.534(16) . ?
C19A C20A 1.403(16) . ?
C19A C67A 1.455(16) . ?
C20A C54A 1.401(17) . ?
C20A C21A 1.47(2) . ?
C21A C22A 1.43(2) . ?
C21A C35A 1.48(2) . ?
C22A C23A 1.454(17) . ?
C23A C33A 1.247(15) . ?
C23A C24A 1.455(16) . ?
C24A C25A 1.429(16) . ?
C25A C26A 1.461(19) . ?
C25A C31A 1.512(17) . ?
C26A C27A 1.48(2) . ?
C27A C28A 1.459(16) . ?
C27A C29A 1.485(17) . ?
C28A C79A 1.461(17) . ?
C29A C56A 1.443(19) . ?
C29A C78A 1.548(18) . ?
C30A C40A 1.363(19) . ?
C30A C41A 1.508(16) . ?
C30A C39A 1.578(17) . ?
C31A C32A 1.392(15) . ?
C31A C56A 1.49(2) . ?
C32A C37A 1.447(15) . ?
C32A C33A 1.494(16) . ?
C33A C34A 1.469(17) . ?
C34A C35A 1.41(2) . ?
C34A C36A 1.419(17) . ?
C35A C49A 1.46(2) . ?
C36A C47A 1.401(19) . ?
C36A C37A 1.463(16) . ?
C37A C38A 1.320(15) . ?
C38A C42A 1.439(15) . ?
C38A C39A 1.479(15) . ?
C39A C56A 1.43(2) . ?
C40A C75A 1.31(2) . ?
C40A C78A 1.49(2) . ?
C41A C46A 1.415(16) . ?
C41A C42A 1.478(15) . ?
C42A C43A 1.346(16) . ?
C43A C44A 1.393(16) . ?
C43A C47A 1.418(17) . ?
C44A C50A 1.354(17) . ?
C44A C45A 1.476(19) . ?
C45A C69A 1.444(17) . ?
C45A C46A 1.449(18) . ?
C46A C76A 1.447(18) . ?
C47A C48A 1.384(17) . ?
C48A C50A 1.355(17) . ?
C48A C49A 1.40(2) . ?
C49A C53A 1.53(2) . ?
C50A C51A 1.392(18) . ?
C51A C70A 1.352(17) . ?
C51A C52A 1.408(18) . ?
C52A C77A 1.252(17) . ?
C52A C53A 1.48(2) . ?
C53A C54A 1.36(2) . ?
C54A C81A 1.392(16) . ?
C55A C66A 1.387(16) . ?
C55A C65A 1.432(16) . ?
C55A C68A 1.453(15) . ?
C57A C64A 1.338(19) . ?
C57A C60A 1.383(16) . ?
C57A C82A 1.509(17) . ?
C59A C67A 1.318(14) . ?
C59A C60A 1.462(15) . ?
C60A C61A 1.441(15) . ?
C61A C62A 1.435(18) . ?
C62A C63A 1.343(18) . ?
C63A C65A 1.465(16) . ?
C63A C64A 1.486(17) . ?
C64A C66A 1.476(17) . ?
C65A C73A 1.385(18) . ?
C67A C81A 1.494(16) . ?
C68A C71A 1.402(18) . ?
C68A C69A 1.410(16) . ?
C69A C70A 1.403(15) . ?
C71A C76A 1.464(15) . ?
C71A C72A 1.462(16) . ?
C72A C74A 1.468(16) . ?
C72A C73A 1.487(17) . ?
C74A C80A 1.39(2) . ?
C74A C75A 1.566(17) . ?
C75A C76A 1.528(17) . ?
C77A C82A 1.41(2) . ?
C78A C79A 1.541(17) . ?
C79A C80A 1.50(2) . ?
C81A C82A 1.352(17) . ?
S1S S2S 1.326(11) . ?
S1S Sc2 1.868(6) . ?
S1S Dy3 1.990(5) . ?
S1S Sc1 2.13(3) . ?
S1S Dy4 2.290(16) . ?
S1S Dy1 2.346(5) . ?
S1S Sc3 2.378(5) . ?
S2S Dy2 1.70(3) . ?
S2S Sc3 1.904(11) . ?
S2S Dy4 1.911(18) . ?
S2S Dy1 1.929(11) . ?
S2S Sc4 1.96(3) . ?
