#------------------------------------------------------------------------------
#$Date: 2022-03-12 01:53:35 +0200 (Sat, 12 Mar 2022) $
#$Revision: 273670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709742.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_7709742
loop_
_publ_author_name
'Jin, Da'
'Sun, Xiaofei'
'Hinz, Alexander'
'Roesky, Peter W.'
_publ_section_title
;
 Rare-earth metal complexes with redox-active formazanate ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00456A
_journal_year                    2022
_chemical_formula_moiety         'C57 H45 Dy N12'
_chemical_formula_sum            'C57 H45 Dy N12'
_chemical_formula_weight         1060.55
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-11-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                97.226(6)
_cell_angle_beta                 92.117(6)
_cell_angle_gamma                116.709(5)
_cell_formula_units_Z            2
_cell_length_a                   12.6707(8)
_cell_length_b                   13.1442(8)
_cell_length_c                   15.7479(13)
_cell_measurement_reflns_used    21799
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.11
_cell_measurement_theta_min      1.81
_cell_volume                     2311.3(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details
;
 388 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.397
_diffrn_reflns_theta_min         1.809
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.8241
_exptl_absorpt_correction_T_min  0.1508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.046
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0596
_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)+(0.0885P)²+4.1739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1538
_reflns_d_resolution_high        0.683
_reflns_d_resolution_low         11.263
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              15
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              -18
_reflns_number_gt                9617
_reflns_number_total             12170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00456a4.cif
_cod_data_source_block           jd010
_cod_database_code               7709742
_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.
;
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.783
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Dy Dy 0.29263(2) 0.23580(2) 0.26188(2) 0.01196(8) Uani 1 1 d . . . . .
N1 N 0.0976(4) 0.2311(4) 0.2595(3) 0.0124(8) Uani 1 1 d . . . . .
N2 N -0.0076(4) 0.1474(4) 0.2307(3) 0.0143(8) Uani 1 1 d . . . . .
N3 N 0.0388(4) -0.0137(4) 0.2269(3) 0.0149(8) Uani 1 1 d . . . . .
N4 N 0.1475(4) 0.0484(4) 0.2647(3) 0.0157(9) Uani 1 1 d . . . . .
N5 N 0.3609(4) 0.1613(4) 0.1422(3) 0.0147(8) Uani 1 1 d . . . . .
N6 N 0.4729(4) 0.2190(4) 0.1307(3) 0.0156(9) Uani 1 1 d . . . . .
N7 N 0.4713(4) 0.4015(4) 0.1462(3) 0.0136(8) Uani 1 1 d . . . . .
N8 N 0.3581(4) 0.3597(4) 0.1561(3) 0.0132(8) Uani 1 1 d . . . . .
N9 N 0.4740(4) 0.2770(4) 0.3405(3) 0.0127(8) Uani 1 1 d . . . . .
N10 N 0.5315(4) 0.3902(4) 0.3579(3) 0.0133(8) Uani 1 1 d . . . . .
N11 N 0.3684(4) 0.4157(4) 0.4166(3) 0.0134(8) Uani 1 1 d . . . . .
N12 N 0.2917(4) 0.3057(4) 0.4086(3) 0.0126(8) Uani 1 1 d . . . . .
C1 C -0.0263(5) 0.0376(4) 0.2058(3) 0.0148(10) Uani 1 1 d . . . . .
C2 C 0.5277(5) 0.3357(4) 0.1498(3) 0.0143(9) Uani 1 1 d . . . . .
C3 C 0.4690(4) 0.4503(4) 0.3767(3) 0.0124(9) Uani 1 1 d . . . . .
C4 C -0.1452(5) -0.0419(4) 0.1596(3) 0.0142(10) Uani 1 1 d . . . . .
C5 C -0.2412(5) -0.0163(5) 0.1620(4) 0.0188(11) Uani 1 1 d . . . . .
H5 H -0.230240 0.054940 0.193380 0.023 Uiso 1 1 calc R U . . .
C6 C -0.3508(5) -0.0925(5) 0.1199(4) 0.0187(11) Uani 1 1 d . . . . .
H6 H -0.414319 -0.072825 0.121819 0.022 Uiso 1 1 calc R U . . .
C7 C -0.3698(5) -0.1990(5) 0.0741(4) 0.0205(11) Uani 1 1 d . . . . .
H7 H -0.445891 -0.252266 0.045739 0.025 Uiso 1 1 calc R U . . .
C8 C -0.2763(5) -0.2246(5) 0.0712(4) 0.0202(11) Uani 1 1 d . . . . .
H8 H -0.287924 -0.295994 0.039667 0.024 Uiso 1 1 calc R U . . .
C9 C -0.1652(5) -0.1486(5) 0.1132(4) 0.0173(10) Uani 1 1 d . . . . .
H9 H -0.102029 -0.168745 0.110670 0.021 Uiso 1 1 calc R U . . .
C10 C 0.0924(5) 0.3317(4) 0.3011(3) 0.0147(10) Uani 1 1 d . . . . .
C11 C 0.1911(5) 0.4383(4) 0.3031(3) 0.0135(9) Uani 1 1 d . . . . .
H11 H 0.258369 0.442243 0.276156 0.016 Uiso 1 1 calc R U . . .
C12 C 0.1925(5) 0.5382(5) 0.3437(4) 0.0195(11) Uani 1 1 d . . . . .
H12 H 0.260434 0.610437 0.344937 0.023 Uiso 1 1 calc R U . . .
C13 C 0.0944(5) 0.5325(5) 0.3827(4) 0.0199(11) Uani 1 1 d . . . . .
H13 H 0.094398 0.601172 0.410121 0.024 Uiso 1 1 calc R U . . .
C14 C -0.0040(5) 0.4268(5) 0.3820(4) 0.0222(12) Uani 1 1 d . . . . .
H14 H -0.071118 0.423185 0.409100 0.027 Uiso 1 1 calc R U . . .
C15 C -0.0048(5) 0.3266(5) 0.3418(4) 0.0186(11) Uani 1 1 d . . . . .
H15 H -0.071880 0.254163 0.342019 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1941(5) -0.0219(4) 0.2970(3) 0.0139(9) Uani 1 1 d . . . . .
C17 C 0.1784(5) -0.1260(4) 0.2478(4) 0.0170(10) Uani 1 1 d . . . . .
H17 H 0.133274 -0.152893 0.192989 0.020 Uiso 1 1 calc R U . . .
C18 C 0.2295(5) -0.1889(4) 0.2802(4) 0.0189(11) Uani 1 1 d . . . . .
H18 H 0.219595 -0.258958 0.247379 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2952(5) -0.1498(5) 0.3607(4) 0.0218(12) Uani 1 1 d . . . . .
H19 H 0.330086 -0.193024 0.382671 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3098(5) -0.0476(4) 0.4087(4) 0.0174(10) Uani 1 1 d . . . . .
H20 H 0.354388 -0.021229 0.463679 0.021 Uiso 1 1 calc R U . . .
C21 C 0.2596(5) 0.0165(5) 0.3769(4) 0.0172(10) Uani 1 1 d . . . . .
H21 H 0.270197 0.086638 0.409983 0.021 Uiso 1 1 calc R U . . .
C22 C 0.6573(5) 0.3950(5) 0.1548(3) 0.0152(10) Uani 1 1 d . . . . .
C23 C 0.7228(5) 0.3371(5) 0.1743(3) 0.0191(11) Uani 1 1 d . . . . .
H23 H 0.682536 0.258477 0.181761 0.023 Uiso 1 1 calc R U . . .
C24 C 0.8455(5) 0.3938(6) 0.1828(4) 0.0254(13) Uani 1 1 d . . . . .
H24 H 0.889059 0.353571 0.195270 0.031 Uiso 1 1 calc R U . . .
C25 C 0.9064(5) 0.5103(6) 0.1732(4) 0.0267(13) Uani 1 1 d . . . . .
H25 H 0.990765 0.549559 0.180339 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8427(5) 0.5671(6) 0.1535(4) 0.0278(13) Uani 1 1 d . . . . .
H26 H 0.883353 0.645922 0.146767 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7206(5) 0.5108(5) 0.1434(4) 0.0217(11) Uani 1 1 d . . . . .
H27 H 0.678080 0.550966 0.128411 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3090(5) 0.0477(4) 0.0926(3) 0.0139(9) Uani 1 1 d . . . . .
C29 C 0.1889(5) -0.0025(4) 0.0630(3) 0.0172(10) Uani 1 1 d . . . . .
H29 H 0.144296 0.038399 0.075781 0.021 Uiso 1 1 calc R U . . .
C30 C 0.1345(5) -0.1119(5) 0.0151(4) 0.0218(11) Uani 1 1 d . . . . .
H30 H 0.052453 -0.145881 -0.004814 0.026 Uiso 1 1 calc R U . . .
C31 C 0.1985(6) -0.1727(5) -0.0042(4) 0.0264(13) Uani 1 1 d . . . . .
H31 H 0.160558 -0.247962 -0.037021 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3185(6) -0.1221(5) 0.0249(4) 0.0227(12) Uani 1 1 d . . . . .
H32 H 0.362704 -0.163293 0.011718 0.027 Uiso 1 1 calc R U . . .
C33 C 0.3748(5) -0.0124(5) 0.0730(4) 0.0200(11) Uani 1 1 d . . . . .
H33 H 0.457072 0.021646 0.092362 0.024 Uiso 1 1 calc R U . . .
C34 C 0.3077(5) 0.4278(5) 0.1254(3) 0.0161(10) Uani 1 1 d . . . . .
C35 C 0.3724(5) 0.5476(5) 0.1305(4) 0.0205(11) Uani 1 1 d . . . . .
H35 H 0.454594 0.586056 0.150682 0.025 Uiso 1 1 calc R U . . .
C36 C 0.3157(6) 0.6089(5) 0.1060(4) 0.0282(14) Uani 1 1 d . . . . .
H36 H 0.359203 0.690305 0.110059 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1968(6) 0.5543(5) 0.0756(4) 0.0253(13) Uani 1 1 d . . . . .
H37 H 0.158968 0.597857 0.058928 0.030 Uiso 1 1 calc R U . . .
C38 C 0.1324(6) 0.4351(5) 0.0695(4) 0.0236(12) Uani 1 1 d . . . . .
H38 H 0.050689 0.396901 0.048037 0.028 Uiso 1 1 calc R U . . .
C39 C 0.1877(5) 0.3728(5) 0.0947(4) 0.0189(11) Uani 1 1 d . . . . .
H39 H 0.143615 0.291483 0.091096 0.023 Uiso 1 1 calc R U . . .
C40 C 0.5307(5) 0.5742(4) 0.3709(3) 0.0167(10) Uani 1 1 d . . . . .
C41 C 0.6186(5) 0.6141(5) 0.3155(4) 0.0197(11) Uani 1 1 d . . . . .
H41 H 0.638857 0.560936 0.282632 0.024 Uiso 1 1 calc R U . . .
C42 C 0.6769(6) 0.7296(5) 0.3075(4) 0.0270(13) Uani 1 1 d . . . . .
H42 H 0.736053 0.755397 0.268980 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6484(6) 0.8068(5) 0.3559(4) 0.0290(14) Uani 1 1 d . . . . .
H43 H 0.689021 0.886332 0.351193 0.035 Uiso 1 1 calc R U . . .
C44 C 0.5613(6) 0.7694(5) 0.4112(5) 0.0296(14) Uani 1 1 d . . . . .
H44 H 0.541710 0.823367 0.443662 0.036 Uiso 1 1 calc R U . . .
C45 C 0.5021(5) 0.6536(5) 0.4196(4) 0.0193(11) Uani 1 1 d . . . . .
H45 H 0.442724 0.628313 0.457982 0.023 Uiso 1 1 calc R U . . .
C46 C 0.5475(5) 0.2233(4) 0.3502(3) 0.0143(10) Uani 1 1 d . . . . .
C47 C 0.5144(5) 0.1144(4) 0.3044(3) 0.0152(10) Uani 1 1 d . . . . .
H47 H 0.443523 0.077239 0.265985 0.018 Uiso 1 1 calc R U . . .
C48 C 0.5846(5) 0.0594(5) 0.3145(4) 0.0183(11) Uani 1 1 d . . . . .
H48 H 0.562877 -0.014117 0.281662 0.022 Uiso 1 1 calc R U . . .
C49 C 0.6854(5) 0.1116(5) 0.3720(4) 0.0205(11) Uani 1 1 d . . . . .
H49 H 0.732835 0.073579 0.379495 0.025 Uiso 1 1 calc R U . . .
C50 C 0.7177(5) 0.2194(5) 0.4190(4) 0.0203(11) Uani 1 1 d . . . . .
H50 H 0.786627 0.254339 0.459400 0.024 Uiso 1 1 calc R U . . .
C51 C 0.6513(5) 0.2767(5) 0.4080(4) 0.0167(10) Uani 1 1 d . . . . .
H51 H 0.675419 0.351680 0.439314 0.020 Uiso 1 1 calc R U . . .
C52 C 0.2027(5) 0.2849(5) 0.4665(3) 0.0145(10) Uani 1 1 d . . . . .
C53 C 0.2073(5) 0.3700(5) 0.5310(4) 0.0185(11) Uani 1 1 d . . . . .
H53 H 0.272850 0.445019 0.538891 0.022 Uiso 1 1 calc R U . . .
C54 C 0.1167(5) 0.3456(5) 0.5838(4) 0.0203(11) Uani 1 1 d . . . . .
H54 H 0.119806 0.404251 0.627270 0.024 Uiso 1 1 calc R U . . .
C55 C 0.0223(5) 0.2367(5) 0.5736(4) 0.0225(12) Uani 1 1 d . . . . .
H55 H -0.039038 0.220475 0.610533 0.027 Uiso 1 1 calc R U . . .
C56 C 0.0160(5) 0.1505(5) 0.5098(4) 0.0209(11) Uani 1 1 d . . . . .
H56 H -0.049857 0.075801 0.502508 0.025 Uiso 1 1 calc R U . . .
C57 C 0.1064(5) 0.1741(5) 0.4568(4) 0.0184(11) Uani 1 1 d . . . . .
H57 H 0.103111 0.114897 0.413745 0.022 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 -3 0.0670
5 -7 2 0.0730
-1 -1 -7 0.0970
1 1 7 0.0570
3 5 -5 0.0230
-4 -5 5 0.0230
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
N4 Dy N1 70.46(14) . . ?
N4 Dy N5 88.17(15) . . ?
N4 Dy N8 135.95(15) . . ?
N4 Dy N9 111.86(15) . . ?
N4 Dy N12 95.43(15) . . ?
N5 Dy N1 124.06(14) . . ?
N5 Dy N8 66.29(14) . . ?
N8 Dy N1 94.07(14) . . ?
N9 Dy N1 149.12(14) . . ?
N9 Dy N5 86.68(14) . . ?
N9 Dy N8 102.22(15) . . ?
N9 Dy N12 70.44(14) . . ?
N12 Dy N1 78.68(14) . . ?
N12 Dy N5 156.54(15) . . ?
N12 Dy N8 122.48(14) . . ?
N2 N1 Dy 130.4(3) . . ?
N2 N1 C10 112.3(4) . . ?
C10 N1 Dy 117.1(3) . . ?
N1 N2 C1 122.1(4) . . ?
N4 N3 C1 120.1(4) . . ?
N3 N4 Dy 133.4(3) . . ?
N3 N4 C16 111.7(4) . . ?
C16 N4 Dy 113.0(3) . . ?
N6 N5 Dy 117.1(3) . . ?
N6 N5 C28 110.9(4) . . ?
C28 N5 Dy 129.8(3) . . ?
N5 N6 C2 119.6(4) . . ?
N8 N7 C2 120.7(4) . . ?
N7 N8 Dy 115.2(3) . . ?
N7 N8 C34 111.9(4) . . ?
C34 N8 Dy 128.6(3) . . ?
N10 N9 Dy 104.9(3) . . ?
N10 N9 C46 113.4(4) . . ?
C46 N9 Dy 138.2(3) . . ?
N9 N10 C3 119.0(4) . . ?
N12 N11 C3 120.8(4) . . ?
N11 N12 Dy 102.9(3) . . ?
N11 N12 C52 112.3(4) . . ?
C52 N12 Dy 135.0(3) . . ?
N2 C1 C4 115.0(4) . . ?
N3 C1 N2 129.6(5) . . ?
N3 C1 C4 114.6(4) . . ?
N6 C2 C22 117.6(4) . . ?
N7 C2 N6 124.0(5) . . ?
N7 C2 C22 116.8(5) . . ?
N10 C3 C40 116.0(4) . . ?
N11 C3 N10 127.0(4) . . ?
N11 C3 C40 115.5(4) . . ?
C5 C4 C1 122.4(5) . . ?
C5 C4 C9 117.7(5) . . ?
C9 C4 C1 119.9(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(5) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.5(5) . . ?
C8 C9 H9 119.8 . . ?
C11 C10 N1 118.1(5) . . ?
C15 C10 N1 122.7(5) . . ?
C15 C10 C11 119.2(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 N4 121.5(5) . . ?
C21 C16 N4 118.5(4) . . ?
C21 C16 C17 120.0(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.9(5) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C2 119.9(5) . . ?
C23 C22 C27 117.9(5) . . ?
C27 C22 C2 122.2(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.3(5) . . ?
C26 C27 H27 119.3 . . ?
C29 C28 N5 117.6(4) . . ?
C29 C28 C33 119.9(5) . . ?
C33 C28 N5 122.5(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(6) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 120.4 . . ?
C32 C33 C28 119.2(5) . . ?
C32 C33 H33 120.4 . . ?
C35 C34 N8 122.3(5) . . ?
C39 C34 N8 118.0(5) . . ?
C39 C34 C35 119.5(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.1(6) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(6) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(5) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C3 119.8(5) . . ?
C41 C40 C45 118.8(5) . . ?
C45 C40 C3 121.4(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.5(6) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(6) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 120.2 . . ?
C44 C45 C40 119.5(6) . . ?
C44 C45 H45 120.2 . . ?
C47 C46 N9 119.5(5) . . ?
C47 C46 C51 119.5(5) . . ?
C51 C46 N9 120.9(4) . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.3(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 120.9(5) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 H51 120.3 . . ?
C50 C51 C46 119.4(5) . . ?
C50 C51 H51 120.3 . . ?
C53 C52 N12 122.8(5) . . ?
C53 C52 C57 119.2(5) . . ?
C57 C52 N12 118.1(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(5) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.7(6) . . ?
C57 C56 H56 120.2 . . ?
C52 C57 H57 119.9 . . ?
C56 C57 C52 120.2(5) . . ?
C56 C57 H57 119.9 . . ?
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
Dy N1 2.443(4) . ?
Dy N4 2.327(5) . ?
Dy N5 2.382(4) . ?
Dy N8 2.385(4) . ?
Dy N9 2.368(4) . ?
Dy N12 2.379(4) . ?
N1 N2 1.305(6) . ?
N1 C10 1.431(6) . ?
N2 C1 1.355(6) . ?
N3 N4 1.313(6) . ?
N3 C1 1.335(7) . ?
N4 C16 1.431(6) . ?
N5 N6 1.307(6) . ?
N5 C28 1.435(7) . ?
N6 C2 1.356(7) . ?
N7 N8 1.309(6) . ?
N7 C2 1.351(6) . ?
N8 C34 1.429(6) . ?
N9 N10 1.315(6) . ?
N9 C46 1.413(6) . ?
N10 C3 1.365(6) . ?
N11 N12 1.316(6) . ?
N11 C3 1.355(6) . ?
N12 C52 1.428(6) . ?
C1 C4 1.484(7) . ?
C2 C22 1.462(7) . ?
C3 C40 1.473(7) . ?
C4 C5 1.400(7) . ?
C4 C9 1.404(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(7) . ?
C10 C15 1.387(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(7) . ?
C16 C21 1.383(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(7) . ?
C22 C27 1.404(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(8) . ?
C28 C33 1.402(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(8) . ?
C34 C39 1.391(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(8) . ?
C40 C45 1.401(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(7) . ?
C46 C51 1.404(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(7) . ?
C52 C57 1.403(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.376(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(8) . ?
C57 H57 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy N1 N2 C1 9.4(7) . . . . ?
Dy N1 C10 C11 30.2(6) . . . . ?
Dy N1 C10 C15 -147.5(4) . . . . ?
Dy N4 C16 C17 -122.8(4) . . . . ?
Dy N4 C16 C21 54.7(5) . . . . ?
Dy N5 N6 C2 -35.0(5) . . . . ?
Dy N5 C28 C29 48.6(6) . . . . ?
Dy N5 C28 C33 -131.9(4) . . . . ?
Dy N8 C34 C35 122.1(5) . . . . ?
Dy N8 C34 C39 -53.7(6) . . . . ?
Dy N9 N10 C3 37.0(5) . . . . ?
Dy N9 C46 C47 -0.3(8) . . . . ?
Dy N9 C46 C51 -177.8(4) . . . . ?
Dy N12 C52 C53 -146.6(4) . . . . ?
Dy N12 C52 C57 32.8(7) . . . . ?
N1 N2 C1 N3 21.8(8) . . . . ?
N1 N2 C1 C4 -168.9(5) . . . . ?
N1 C10 C11 C12 -178.7(5) . . . . ?
N1 C10 C15 C14 179.1(5) . . . . ?
N2 N1 C10 C11 -154.0(5) . . . . ?
N2 N1 C10 C15 28.4(7) . . . . ?
N2 C1 C4 C5 -17.0(7) . . . . ?
N2 C1 C4 C9 164.9(5) . . . . ?
N3 N4 C16 C17 43.6(7) . . . . ?
N3 N4 C16 C21 -138.9(5) . . . . ?
N3 C1 C4 C5 154.0(5) . . . . ?
N3 C1 C4 C9 -24.2(7) . . . . ?
N4 N3 C1 N2 -13.5(8) . . . . ?
N4 N3 C1 C4 177.1(4) . . . . ?
N4 C16 C17 C18 177.3(5) . . . . ?
N4 C16 C21 C20 -177.6(5) . . . . ?
N5 N6 C2 N7 -28.5(7) . . . . ?
N5 N6 C2 C22 166.4(4) . . . . ?
N5 C28 C29 C30 -179.8(5) . . . . ?
N5 C28 C33 C32 179.8(5) . . . . ?
N6 N5 C28 C29 -149.1(5) . . . . ?
N6 N5 C28 C33 30.4(6) . . . . ?
N6 C2 C22 C23 -25.4(7) . . . . ?
N6 C2 C22 C27 156.8(5) . . . . ?
N7 N8 C34 C35 -33.2(7) . . . . ?
N7 N8 C34 C39 151.0(5) . . . . ?
N7 C2 C22 C23 168.4(5) . . . . ?
N7 C2 C22 C27 -9.4(8) . . . . ?
N8 N7 C2 N6 26.3(8) . . . . ?
N8 N7 C2 C22 -168.5(4) . . . . ?
N8 C34 C35 C36 -174.9(5) . . . . ?
N8 C34 C39 C38 175.8(5) . . . . ?
N9 N10 C3 N11 31.8(8) . . . . ?
N9 N10 C3 C40 -162.9(4) . . . . ?
N9 C46 C47 C48 -178.7(5) . . . . ?
N9 C46 C51 C50 176.8(5) . . . . ?
N10 N9 C46 C47 -155.0(5) . . . . ?
N10 N9 C46 C51 27.5(7) . . . . ?
N10 C3 C40 C41 27.2(7) . . . . ?
N10 C3 C40 C45 -153.5(5) . . . . ?
N11 N12 C52 C53 -7.8(7) . . . . ?
N11 N12 C52 C57 171.6(4) . . . . ?
N11 C3 C40 C41 -165.9(5) . . . . ?
N11 C3 C40 C45 13.5(7) . . . . ?
N12 N11 C3 N10 -30.5(8) . . . . ?
N12 N11 C3 C40 164.2(4) . . . . ?
N12 C52 C53 C54 178.2(5) . . . . ?
N12 C52 C57 C56 -178.1(5) . . . . ?
C1 N3 N4 Dy -28.6(7) . . . . ?
C1 N3 N4 C16 168.8(4) . . . . ?
C1 C4 C5 C6 -178.8(5) . . . . ?
C1 C4 C9 C8 178.7(5) . . . . ?
C2 N7 N8 Dy 38.5(6) . . . . ?
C2 N7 N8 C34 -162.6(5) . . . . ?
C2 C22 C23 C24 -177.2(5) . . . . ?
C2 C22 C27 C26 176.0(5) . . . . ?
C3 N11 N12 Dy -38.5(5) . . . . ?
C3 N11 N12 C52 170.0(4) . . . . ?
C3 C40 C41 C42 178.9(5) . . . . ?
C3 C40 C45 C44 -179.0(5) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C5 C4 C9 C8 0.5(8) . . . . ?
C5 C6 C7 C8 -1.0(8) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C7 C8 C9 C4 -0.7(8) . . . . ?
C9 C4 C5 C6 -0.6(8) . . . . ?
C10 N1 N2 C1 -165.7(4) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C10 C15 C14 1.5(8) . . . . ?
C11 C12 C13 C14 0.9(8) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C10 -0.9(8) . . . . ?
C15 C10 C11 C12 -0.9(8) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C17 C16 C21 C20 0.0(8) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
C19 C20 C21 C16 0.3(9) . . . . ?
C21 C16 C17 C18 -0.2(8) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C23 C22 C27 C26 -1.9(8) . . . . ?
C23 C24 C25 C26 -1.3(9) . . . . ?
C24 C25 C26 C27 0.2(9) . . . . ?
C25 C26 C27 C22 1.5(9) . . . . ?
C27 C22 C23 C24 0.7(8) . . . . ?
C28 N5 N6 C2 160.1(4) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C29 C28 C33 C32 -0.7(8) . . . . ?
C29 C30 C31 C32 -0.2(9) . . . . ?
C30 C31 C32 C33 0.1(9) . . . . ?
C31 C32 C33 C28 0.3(9) . . . . ?
C33 C28 C29 C30 0.6(8) . . . . ?
C34 C35 C36 C37 -0.8(10) . . . . ?
C35 C34 C39 C38 -0.1(8) . . . . ?
C35 C36 C37 C38 0.0(10) . . . . ?
C36 C37 C38 C39 0.7(9) . . . . ?
C37 C38 C39 C34 -0.7(9) . . . . ?
C39 C34 C35 C36 0.8(9) . . . . ?
C40 C41 C42 C43 0.7(9) . . . . ?
C41 C40 C45 C44 0.3(8) . . . . ?
C41 C42 C43 C44 -0.9(10) . . . . ?
C42 C43 C44 C45 0.8(10) . . . . ?
C43 C44 C45 C40 -0.5(9) . . . . ?
C45 C40 C41 C42 -0.4(9) . . . . ?
C46 N9 N10 C3 -160.2(4) . . . . ?
C46 C47 C48 C49 2.0(8) . . . . ?
C47 C46 C51 C50 -0.7(8) . . . . ?
C47 C48 C49 C50 -0.8(9) . . . . ?
C48 C49 C50 C51 -1.1(9) . . . . ?
C49 C50 C51 C46 1.9(9) . . . . ?
C51 C46 C47 C48 -1.2(8) . . . . ?
C52 C53 C54 C55 0.9(8) . . . . ?
C53 C52 C57 C56 1.3(8) . . . . ?
C53 C54 C55 C56 -0.7(9) . . . . ?
C54 C55 C56 C57 0.8(9) . . . . ?
C55 C56 C57 C52 -1.2(8) . . . . ?
C57 C52 C53 C54 -1.2(8) . . . . ?
