#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306612.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_4306612
loop_
_publ_author_name
'Andrian P. Milanov'
'Roland A. Fischer'
'Anjana Devi'
_publ_contact_author
;
        Anjana Devi
        Department of Inorganic Chemistry II
        Ruhr-University Bochum
        Universitaetsstr. 150
        44801 Bochum
        Germany
;
_publ_contact_author_email       anjana.devi@ruhr-uni-bochum.de
_publ_contact_author_fax         '049 234 321-4174'
_publ_contact_author_phone       '049 234 32-24150'
_publ_section_title
;
Synthesis, Characterization, and Thermal Properties of Homoleptic
Rare-Earth Guanidinates: Promising Precursors for MOCVD and ALD of
Rare-Earth Oxide Thin Films
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11405
_journal_page_last               11416
_journal_paper_doi               10.1021/ic801432b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C27 H60 Dy N9'
_chemical_formula_weight         673.34
_chemical_name_common            'Dy(ⁱPrN)₂CNMe₂ (1c)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.639(2)
_cell_angle_beta                 95.779(2)
_cell_angle_gamma                115.322(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7312(3)
_cell_length_b                   11.2048(3)
_cell_length_c                   16.1286(5)
_cell_measurement_reflns_used    10547
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.535
_cell_volume                     1738.53(10)
_computing_cell_refinement       'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '560 images at 1.0 deg. in ω and 15 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                5348
_reflns_number_total             6092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801432b_si_001_3.cif
_cod_data_source_block           cvd207a
_cod_original_cell_volume        1738.53(9)
_cod_database_code               4306612
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.185564(13) 0.377161(12) 0.245744(8) 0.01682(5) Uani 1 1 d . . .
N1 N 0.2388(2) 0.6064(2) 0.26141(14) 0.0170(5) Uani 1 1 d . . .
N2 N 0.3943(2) 0.5481(2) 0.20948(14) 0.0188(5) Uani 1 1 d . . .
N3 N 0.4461(2) 0.7789(2) 0.22556(16) 0.0274(6) Uani 1 1 d . . .
N4 N 0.0570(2) 0.2860(2) 0.11267(14) 0.0201(5) Uani 1 1 d . . .
N5 N -0.0614(2) 0.2786(2) 0.22140(14) 0.0181(5) Uani 1 1 d . . .
N6 N -0.1916(2) 0.1877(2) 0.08768(14) 0.0246(5) Uani 1 1 d . . .
N7 N 0.2174(2) 0.3275(2) 0.38611(13) 0.0177(5) Uani 1 1 d . . .
N8 N 0.2604(2) 0.2126(2) 0.28476(14) 0.0197(5) Uani 1 1 d . . .
N9 N 0.2855(2) 0.1583(2) 0.42624(15) 0.0248(6) Uani 1 1 d . . .
C1 C 0.3605(3) 0.6446(2) 0.23211(17) 0.0180(6) Uani 1 1 d . . .
C2 C -0.0665(3) 0.2508(2) 0.14016(17) 0.0182(6) Uani 1 1 d . . .
C3 C 0.2553(3) 0.2321(3) 0.36605(17) 0.0186(6) Uani 1 1 d . . .
C10 C 0.1657(3) 0.6914(3) 0.26184(18) 0.0207(6) Uani 1 1 d . . .
H10A H 0.2272 0.7800 0.2437 0.025 Uiso 1 1 calc R . .
C12 C 0.1321(3) 0.7101(3) 0.3490(2) 0.0365(8) Uani 1 1 d . . .
H12A H 0.2183 0.7495 0.3878 0.055 Uiso 1 1 calc R . .
H12B H 0.0706 0.6240 0.3670 0.055 Uiso 1 1 calc R . .
H12C H 0.0858 0.7689 0.3485 0.055 Uiso 1 1 calc R . .
C11 C 0.0329(3) 0.6296(3) 0.2004(2) 0.0341(8) Uani 1 1 d . . .
H11A H 0.0562 0.6184 0.1444 0.051 Uiso 1 1 calc R . .
H11B H -0.0142 0.6877 0.1995 0.051 Uiso 1 1 calc R . .
H11C H -0.0285 0.5431 0.2179 0.051 Uiso 1 1 calc R . .
C20 C 0.5398(3) 0.5718(3) 0.20908(19) 0.0248(7) Uani 1 1 d . . .
H20A H 0.5973 0.6678 0.2028 0.030 Uiso 1 1 calc R . .
C22 C 0.5928(4) 0.5351(5) 0.2906(2) 0.0608(12) Uani 1 1 d . . .
H22A H 0.5844 0.5878 0.3374 0.091 Uiso 1 1 calc R . .
H22B H 0.6905 0.5531 0.2903 0.091 Uiso 1 1 calc R . .
H22C H 0.5377 0.4408 0.2967 0.091 Uiso 1 1 calc R . .
C21 C 0.5513(4) 0.4916(4) 0.1375(2) 0.0553(11) Uani 1 1 d . . .
H21A H 0.5177 0.5163 0.0850 0.083 Uiso 1 1 calc R . .
H21B H 0.4952 0.3974 0.1433 0.083 Uiso 1 1 calc R . .
H21C H 0.6487 0.5086 0.1370 0.083 Uiso 1 1 calc R . .
C31 C 0.4853(3) 0.8715(3) 0.2959(2) 0.0403(9) Uani 1 1 d . . .
H31A H 0.4294 0.8301 0.3405 0.060 Uiso 1 1 calc R . .
H31B H 0.4697 0.9483 0.2800 0.060 Uiso 1 1 calc R . .
H31C H 0.5839 0.9004 0.3158 0.060 Uiso 1 1 calc R . .
C30 C 0.5182(3) 0.8249(3) 0.1539(2) 0.0366(8) Uani 1 1 d . . .
H30A H 0.4829 0.7531 0.1093 0.055 Uiso 1 1 calc R . .
H30B H 0.6179 0.8527 0.1695 0.055 Uiso 1 1 calc R . .
H30C H 0.5030 0.9001 0.1342 0.055 Uiso 1 1 calc R . .
C40 C 0.0776(3) 0.3136(3) 0.02527(17) 0.0221(6) Uani 1 1 d . . .
H40A H -0.0153 0.2853 -0.0085 0.027 Uiso 1 1 calc R . .
C42 C 0.1496(3) 0.2362(3) -0.0094(2) 0.0351(8) Uani 1 1 d . . .
H42A H 0.0937 0.1414 -0.0053 0.053 Uiso 1 1 calc R . .
H42B H 0.2413 0.2640 0.0228 0.053 Uiso 1 1 calc R . .
H42C H 0.1605 0.2532 -0.0681 0.053 Uiso 1 1 calc R . .
C41 C 0.1633(3) 0.4617(3) 0.01948(19) 0.0288(7) Uani 1 1 d . . .
H41A H 0.1157 0.5106 0.0422 0.043 Uiso 1 1 calc R . .
H41B H 0.1740 0.4794 -0.0392 0.043 Uiso 1 1 calc R . .
H41C H 0.2550 0.4901 0.0517 0.043 Uiso 1 1 calc R . .
C50 C -0.1771(3) 0.2068(3) 0.26930(18) 0.0230(6) Uani 1 1 d . . .
H50A H -0.2606 0.1493 0.2293 0.028 Uiso 1 1 calc R . .
C52 C -0.2113(3) 0.3035(3) 0.3183(2) 0.0408(8) Uani 1 1 d . . .
H52A H -0.2352 0.3587 0.2799 0.061 Uiso 1 1 calc R . .
H52B H -0.1305 0.3599 0.3582 0.061 Uiso 1 1 calc R . .
H52C H -0.2902 0.2545 0.3487 0.061 Uiso 1 1 calc R . .
C51 C -0.1396(3) 0.1195(3) 0.32739(19) 0.0354(8) Uani 1 1 d . . .
H51A H -0.1180 0.0574 0.2945 0.053 Uiso 1 1 calc R . .
H51B H -0.2182 0.0697 0.3578 0.053 Uiso 1 1 calc R . .
H51C H -0.0584 0.1749 0.3673 0.053 Uiso 1 1 calc R . .
C60 C -0.2147(3) 0.0888(3) 0.02187(19) 0.0339(8) Uani 1 1 d . . .
H60A H -0.1345 0.0681 0.0246 0.051 Uiso 1 1 calc R . .
H60B H -0.2270 0.1223 -0.0323 0.051 Uiso 1 1 calc R . .
H60C H -0.2983 0.0085 0.0284 0.051 Uiso 1 1 calc R . .
C61 C -0.3030(3) 0.2280(3) 0.0912(2) 0.0307(7) Uani 1 1 d . . .
H61A H -0.2779 0.2954 0.1378 0.046 Uiso 1 1 calc R . .
H61B H -0.3887 0.1510 0.0995 0.046 Uiso 1 1 calc R . .
H61C H -0.3175 0.2648 0.0387 0.046 Uiso 1 1 calc R . .
C70 C 0.2545(3) 0.3955(3) 0.46986(17) 0.0217(6) Uani 1 1 d . . .
H70A H 0.2997 0.3516 0.5070 0.026 Uiso 1 1 calc R . .
C72 C 0.1263(3) 0.3889(3) 0.5063(2) 0.0360(8) Uani 1 1 d . . .
H72A H 0.0602 0.2960 0.5080 0.054 Uiso 1 1 calc R . .
H72B H 0.0826 0.4340 0.4713 0.054 Uiso 1 1 calc R . .
H72C H 0.1536 0.4323 0.5631 0.054 Uiso 1 1 calc R . .
C71 C 0.3566(3) 0.5400(3) 0.46714(19) 0.0298(7) Uani 1 1 d . . .
H71A H 0.4394 0.5447 0.4440 0.045 Uiso 1 1 calc R . .
H71B H 0.3834 0.5837 0.5239 0.045 Uiso 1 1 calc R . .
H71C H 0.3126 0.5846 0.4318 0.045 Uiso 1 1 calc R . .
C80 C 0.2450(3) 0.0850(3) 0.24846(18) 0.0222(6) Uani 1 1 d . . .
H80A H 0.2571 0.0317 0.2946 0.027 Uiso 1 1 calc R . .
C82 C 0.1017(3) 0.0083(3) 0.1991(2) 0.0350(8) Uani 1 1 d . . .
H82A H 0.0303 -0.0067 0.2362 0.052 Uiso 1 1 calc R . .
H82B H 0.0933 -0.0772 0.1762 0.052 Uiso 1 1 calc R . .
H82C H 0.0894 0.0593 0.1533 0.052 Uiso 1 1 calc R . .
C81 C 0.3562(3) 0.1079(3) 0.1913(2) 0.0346(8) Uani 1 1 d . . .
H81A H 0.4482 0.1573 0.2232 0.052 Uiso 1 1 calc R . .
H81B H 0.3441 0.1587 0.1453 0.052 Uiso 1 1 calc R . .
H81C H 0.3478 0.0223 0.1686 0.052 Uiso 1 1 calc R . .
C91 C 0.4036(3) 0.1280(3) 0.4259(2) 0.0322(8) Uani 1 1 d . . .
H91A H 0.4555 0.1692 0.3797 0.048 Uiso 1 1 calc R . .
H91D H 0.3712 0.0318 0.4187 0.048 Uiso 1 1 calc R . .
H91B H 0.4642 0.1626 0.4790 0.048 Uiso 1 1 calc R . .
C90 C 0.1985(3) 0.1043(3) 0.49112(19) 0.0371(8) Uani 1 1 d . . .
H90A H 0.1218 0.1302 0.4856 0.056 Uiso 1 1 calc R . .
H90B H 0.2537 0.1386 0.5459 0.056 Uiso 1 1 calc R . .
H90C H 0.1609 0.0075 0.4858 0.056 Uiso 1 1 calc R . .
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_
_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 Dy1 N7 143.43(7) . . ?
N4 Dy1 N5 56.55(8) . . ?
N7 Dy1 N5 99.86(7) . . ?
N4 Dy1 N1 109.29(7) . . ?
N7 Dy1 N1 102.30(7) . . ?
N5 Dy1 N1 101.62(7) . . ?
N4 Dy1 N8 101.70(7) . . ?
N7 Dy1 N8 56.60(8) . . ?
N5 Dy1 N8 109.08(7) . . ?
N1 Dy1 N8 144.92(7) . . ?
N4 Dy1 N2 102.04(8) . . ?
N7 Dy1 N2 110.64(7) . . ?
N5 Dy1 N2 145.19(7) . . ?
N1 Dy1 N2 56.56(7) . . ?
N8 Dy1 N2 101.70(7) . . ?
N4 Dy1 C1 107.85(7) . . ?
N7 Dy1 C1 108.70(7) . . ?
N5 Dy1 C1 125.48(7) . . ?
N1 Dy1 C1 28.25(7) . . ?
N8 Dy1 C1 125.44(7) . . ?
N2 Dy1 C1 28.31(8) . . ?
N4 Dy1 C2 28.38(8) . . ?
N7 Dy1 C2 123.63(7) . . ?
N5 Dy1 C2 28.17(8) . . ?
N1 Dy1 C2 107.35(7) . . ?
N8 Dy1 C2 107.73(7) . . ?
N2 Dy1 C2 125.73(7) . . ?
C1 Dy1 C2 120.07(7) . . ?
N4 Dy1 C3 124.56(7) . . ?
N7 Dy1 C3 28.34(8) . . ?
N5 Dy1 C3 106.05(7) . . ?
N1 Dy1 C3 126.13(8) . . ?
N8 Dy1 C3 28.26(8) . . ?
N2 Dy1 C3 108.76(7) . . ?
C1 Dy1 C3 121.14(7) . . ?
C2 Dy1 C3 118.78(7) . . ?
C1 N1 C10 121.9(2) . . ?
C1 N1 Dy1 93.86(15) . . ?
C10 N1 Dy1 139.01(16) . . ?
C1 N2 C20 121.6(2) . . ?
C1 N2 Dy1 93.61(16) . . ?
C20 N2 Dy1 137.33(16) . . ?
C1 N3 C31 120.4(2) . . ?
C1 N3 C30 122.2(3) . . ?
C31 N3 C30 116.5(2) . . ?
C2 N4 C40 122.1(2) . . ?
C2 N4 Dy1 94.19(16) . . ?
C40 N4 Dy1 136.15(17) . . ?
C2 N5 C50 122.9(2) . . ?
C2 N5 Dy1 94.14(16) . . ?
C50 N5 Dy1 136.84(16) . . ?
C2 N6 C60 123.0(2) . . ?
C2 N6 C61 121.3(2) . . ?
C60 N6 C61 115.4(2) . . ?
C3 N7 C70 121.9(2) . . ?
C3 N7 Dy1 94.27(16) . . ?
C70 N7 Dy1 138.24(17) . . ?
C3 N8 C80 121.2(2) . . ?
C3 N8 Dy1 94.01(16) . . ?
C80 N8 Dy1 136.93(17) . . ?
C3 N9 C90 122.0(2) . . ?
C3 N9 C91 122.0(2) . . ?
C90 N9 C91 116.0(2) . . ?
N1 C1 N2 116.0(2) . . ?
N1 C1 N3 121.2(2) . . ?
N2 C1 N3 122.9(2) . . ?
N1 C1 Dy1 57.90(13) . . ?
N2 C1 Dy1 58.08(13) . . ?
N3 C1 Dy1 179.0(2) . . ?
N5 C2 N4 115.1(2) . . ?
N5 C2 N6 122.4(2) . . ?
N4 C2 N6 122.5(2) . . ?
N5 C2 Dy1 57.69(13) . . ?
N4 C2 Dy1 57.43(13) . . ?
N6 C2 Dy1 179.8(2) . . ?
N8 C3 N7 115.1(2) . . ?
N8 C3 N9 123.0(2) . . ?
N7 C3 N9 121.9(2) . . ?
N8 C3 Dy1 57.73(13) . . ?
N7 C3 Dy1 57.39(13) . . ?
N9 C3 Dy1 178.19(19) . . ?
N1 C10 C12 110.5(2) . . ?
N1 C10 C11 109.5(2) . . ?
C12 C10 C11 110.3(3) . . ?
N1 C10 H10A 108.8 . . ?
C12 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C20 C21 109.7(3) . . ?
N2 C20 C22 110.1(2) . . ?
C21 C20 C22 109.9(3) . . ?
N2 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C22 C20 H20A 109.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C40 C42 110.0(2) . . ?
N4 C40 C41 110.1(2) . . ?
C42 C40 C41 110.2(2) . . ?
N4 C40 H40A 108.8 . . ?
C42 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C50 C52 110.2(2) . . ?
N5 C50 C51 109.8(2) . . ?
C52 C50 C51 110.7(3) . . ?
N5 C50 H50A 108.7 . . ?
C52 C50 H50A 108.7 . . ?
C51 C50 H50A 108.7 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C70 C71 110.2(2) . . ?
N7 C70 C72 111.2(2) . . ?
C71 C70 C72 109.2(2) . . ?
N7 C70 H70A 108.7 . . ?
C71 C70 H70A 108.7 . . ?
C72 C70 H70A 108.7 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N8 C80 C81 109.5(2) . . ?
N8 C80 C82 111.0(2) . . ?
C81 C80 C82 109.6(3) . . ?
N8 C80 H80A 108.9 . . ?
C81 C80 H80A 108.9 . . ?
C82 C80 H80A 108.9 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N9 C91 H91A 109.5 . . ?
N9 C91 H91D 109.5 . . ?
H91A C91 H91D 109.5 . . ?
N9 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91D C91 H91B 109.5 . . ?
N9 C90 H90A 109.5 . . ?
N9 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N9 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N4 2.372(2) . ?
Dy1 N7 2.373(2) . ?
Dy1 N5 2.379(2) . ?
Dy1 N1 2.381(2) . ?
Dy1 N8 2.381(2) . ?
Dy1 N2 2.385(2) . ?
Dy1 C1 2.804(3) . ?
Dy1 C2 2.807(3) . ?
Dy1 C3 2.809(3) . ?
N1 C1 1.330(3) . ?
N1 C10 1.470(3) . ?
N2 C1 1.332(3) . ?
N2 C20 1.468(3) . ?
N3 C1 1.402(3) . ?
N3 C31 1.415(4) . ?
N3 C30 1.440(4) . ?
N4 C2 1.338(3) . ?
N4 C40 1.470(3) . ?
N5 C2 1.328(3) . ?
N5 C50 1.470(3) . ?
N6 C2 1.394(3) . ?
N6 C60 1.436(4) . ?
N6 C61 1.452(4) . ?
N7 C3 1.337(3) . ?
N7 C70 1.462(3) . ?
N8 C3 1.333(3) . ?
N8 C80 1.464(3) . ?
N9 C3 1.395(3) . ?
N9 C90 1.443(4) . ?
N9 C91 1.446(4) . ?
C10 C12 1.516(4) . ?
C10 C11 1.524(4) . ?
C10 H10A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 C21 1.490(5) . ?
C20 C22 1.517(4) . ?
C20 H20A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 C42 1.515(4) . ?
C40 C41 1.526(4) . ?
C40 H40A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 C52 1.510(4) . ?
C50 C51 1.520(4) . ?
C50 H50A 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C70 C71 1.523(4) . ?
C70 C72 1.523(4) . ?
C70 H70A 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C80 C81 1.521(4) . ?
C80 C82 1.523(4) . ?
C80 H80A 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91D 0.9800 . ?
C91 H91B 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
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
N4 Dy1 N1 C1 -91.97(16) . . . . ?
N7 Dy1 N1 C1 106.71(16) . . . . ?
N5 Dy1 N1 C1 -150.35(15) . . . . ?
N8 Dy1 N1 C1 58.8(2) . . . . ?
N2 Dy1 N1 C1 -0.05(14) . . . . ?
C2 Dy1 N1 C1 -121.84(15) . . . . ?
C3 Dy1 N1 C1 89.67(17) . . . . ?
N4 Dy1 N1 C10 60.2(3) . . . . ?
N7 Dy1 N1 C10 -101.1(3) . . . . ?
N5 Dy1 N1 C10 1.8(3) . . . . ?
N8 Dy1 N1 C10 -149.0(2) . . . . ?
N2 Dy1 N1 C10 152.1(3) . . . . ?
C1 Dy1 N1 C10 152.2(3) . . . . ?
C2 Dy1 N1 C10 30.3(3) . . . . ?
C3 Dy1 N1 C10 -118.1(3) . . . . ?
N4 Dy1 N2 C1 105.36(16) . . . . ?
N7 Dy1 N2 C1 -91.33(16) . . . . ?
N5 Dy1 N2 C1 58.3(2) . . . . ?
N1 Dy1 N2 C1 0.05(14) . . . . ?
N8 Dy1 N2 C1 -149.81(15) . . . . ?
C2 Dy1 N2 C1 88.06(17) . . . . ?
C3 Dy1 N2 C1 -121.41(15) . . . . ?
N4 Dy1 N2 C20 -107.3(3) . . . . ?
N7 Dy1 N2 C20 56.0(3) . . . . ?
N5 Dy1 N2 C20 -154.4(2) . . . . ?
N1 Dy1 N2 C20 147.4(3) . . . . ?
N8 Dy1 N2 C20 -2.4(3) . . . . ?
C1 Dy1 N2 C20 147.4(4) . . . . ?
C2 Dy1 N2 C20 -124.6(3) . . . . ?
C3 Dy1 N2 C20 26.0(3) . . . . ?
N7 Dy1 N4 C2 57.3(2) . . . . ?
N5 Dy1 N4 C2 0.44(14) . . . . ?
N1 Dy1 N4 C2 -90.96(15) . . . . ?
N8 Dy1 N4 C2 105.70(15) . . . . ?
N2 Dy1 N4 C2 -149.47(14) . . . . ?
C1 Dy1 N4 C2 -120.76(15) . . . . ?
C3 Dy1 N4 C2 87.43(16) . . . . ?
N7 Dy1 N4 C40 -155.0(2) . . . . ?
N5 Dy1 N4 C40 148.1(3) . . . . ?
N1 Dy1 N4 C40 56.7(3) . . . . ?
N8 Dy1 N4 C40 -106.6(2) . . . . ?
N2 Dy1 N4 C40 -1.8(3) . . . . ?
C1 Dy1 N4 C40 26.9(3) . . . . ?
C2 Dy1 N4 C40 147.7(3) . . . . ?
C3 Dy1 N4 C40 -124.9(2) . . . . ?
N4 Dy1 N5 C2 -0.45(14) . . . . ?
N7 Dy1 N5 C2 -150.01(15) . . . . ?
N1 Dy1 N5 C2 105.12(15) . . . . ?
N8 Dy1 N5 C2 -92.09(15) . . . . ?
N2 Dy1 N5 C2 58.7(2) . . . . ?
C1 Dy1 N5 C2 88.42(16) . . . . ?
C3 Dy1 N5 C2 -121.60(15) . . . . ?
N4 Dy1 N5 C50 150.4(3) . . . . ?
N7 Dy1 N5 C50 0.8(3) . . . . ?
N1 Dy1 N5 C50 -104.0(2) . . . . ?
N8 Dy1 N5 C50 58.7(3) . . . . ?
N2 Dy1 N5 C50 -150.4(2) . . . . ?
C1 Dy1 N5 C50 -120.7(2) . . . . ?
C2 Dy1 N5 C50 150.8(3) . . . . ?
C3 Dy1 N5 C50 29.2(3) . . . . ?
N4 Dy1 N7 C3 60.4(2) . . . . ?
N5 Dy1 N7 C3 105.60(15) . . . . ?
N1 Dy1 N7 C3 -150.09(15) . . . . ?
N8 Dy1 N7 C3 -0.83(14) . . . . ?
N2 Dy1 N7 C3 -91.46(16) . . . . ?
C1 Dy1 N7 C3 -121.49(15) . . . . ?
C2 Dy1 N7 C3 89.14(16) . . . . ?
N4 Dy1 N7 C70 -147.9(2) . . . . ?
N5 Dy1 N7 C70 -102.7(3) . . . . ?
N1 Dy1 N7 C70 1.6(3) . . . . ?
N8 Dy1 N7 C70 150.9(3) . . . . ?
N2 Dy1 N7 C70 60.2(3) . . . . ?
C1 Dy1 N7 C70 30.2(3) . . . . ?
C2 Dy1 N7 C70 -119.2(2) . . . . ?
C3 Dy1 N7 C70 151.7(3) . . . . ?
N4 Dy1 N8 C3 -146.93(15) . . . . ?
N7 Dy1 N8 C3 0.83(14) . . . . ?
N5 Dy1 N8 C3 -88.54(16) . . . . ?
N1 Dy1 N8 C3 61.2(2) . . . . ?
N2 Dy1 N8 C3 107.97(16) . . . . ?
C1 Dy1 N8 C3 90.95(17) . . . . ?
C2 Dy1 N8 C3 -118.22(16) . . . . ?
N4 Dy1 N8 C80 -0.2(3) . . . . ?
N7 Dy1 N8 C80 147.6(3) . . . . ?
N5 Dy1 N8 C80 58.2(3) . . . . ?
N1 Dy1 N8 C80 -152.1(2) . . . . ?
N2 Dy1 N8 C80 -105.3(3) . . . . ?
C1 Dy1 N8 C80 -122.3(2) . . . . ?
C2 Dy1 N8 C80 28.5(3) . . . . ?
C3 Dy1 N8 C80 146.8(3) . . . . ?
C10 N1 C1 N2 -158.8(2) . . . . ?
Dy1 N1 C1 N2 0.1(2) . . . . ?
C10 N1 C1 N3 20.9(4) . . . . ?
Dy1 N1 C1 N3 179.8(2) . . . . ?
C10 N1 C1 Dy1 -158.9(3) . . . . ?
C20 N2 C1 N1 -154.7(2) . . . . ?
Dy1 N2 C1 N1 -0.1(2) . . . . ?
C20 N2 C1 N3 25.6(4) . . . . ?
Dy1 N2 C1 N3 -179.8(2) . . . . ?
C20 N2 C1 Dy1 -154.6(3) . . . . ?
C31 N3 C1 N1 53.8(4) . . . . ?
C30 N3 C1 N1 -138.0(3) . . . . ?
C31 N3 C1 N2 -126.5(3) . . . . ?
C30 N3 C1 N2 41.7(4) . . . . ?
C31 N3 C1 Dy1 65(12) . . . . ?
C30 N3 C1 Dy1 -126(12) . . . . ?
N4 Dy1 C1 N1 97.71(16) . . . . ?
N7 Dy1 C1 N1 -81.09(16) . . . . ?
N5 Dy1 C1 N1 36.51(18) . . . . ?
N8 Dy1 C1 N1 -142.90(15) . . . . ?
N2 Dy1 C1 N1 179.9(3) . . . . ?
C2 Dy1 C1 N1 69.55(17) . . . . ?
C3 Dy1 C1 N1 -109.32(16) . . . . ?
N4 Dy1 C1 N2 -82.20(16) . . . . ?
N7 Dy1 C1 N2 99.00(16) . . . . ?
N5 Dy1 C1 N2 -143.40(15) . . . . ?
N1 Dy1 C1 N2 -179.9(3) . . . . ?
N8 Dy1 C1 N2 37.19(19) . . . . ?
C2 Dy1 C1 N2 -110.36(16) . . . . ?
C3 Dy1 C1 N2 70.77(17) . . . . ?
N4 Dy1 C1 N3 86(12) . . . . ?
N7 Dy1 C1 N3 -93(12) . . . . ?
N5 Dy1 C1 N3 25(12) . . . . ?
N1 Dy1 C1 N3 -12(12) . . . . ?
N8 Dy1 C1 N3 -155(12) . . . . ?
N2 Dy1 C1 N3 168(100) . . . . ?
C2 Dy1 C1 N3 58(12) . . . . ?
C3 Dy1 C1 N3 -121(12) . . . . ?
C50 N5 C2 N4 -155.9(2) . . . . ?
Dy1 N5 C2 N4 0.7(2) . . . . ?
C50 N5 C2 N6 23.2(4) . . . . ?
Dy1 N5 C2 N6 179.8(2) . . . . ?
C50 N5 C2 Dy1 -156.6(3) . . . . ?
C40 N4 C2 N5 -154.8(2) . . . . ?
Dy1 N4 C2 N5 -0.7(2) . . . . ?
C40 N4 C2 N6 26.1(4) . . . . ?
Dy1 N4 C2 N6 -179.8(2) . . . . ?
C40 N4 C2 Dy1 -154.1(3) . . . . ?
C60 N6 C2 N5 -140.7(3) . . . . ?
C61 N6 C2 N5 45.5(4) . . . . ?
C60 N6 C2 N4 38.3(4) . . . . ?
C61 N6 C2 N4 -135.5(3) . . . . ?
C60 N6 C2 Dy1 -30(100) . . . . ?
C61 N6 C2 Dy1 156(100) . . . . ?
N4 Dy1 C2 N5 179.2(2) . . . . ?
N7 Dy1 C2 N5 36.26(18) . . . . ?
N1 Dy1 C2 N5 -82.16(15) . . . . ?
N8 Dy1 C2 N5 97.47(15) . . . . ?
N2 Dy1 C2 N5 -143.05(14) . . . . ?
C1 Dy1 C2 N5 -109.85(15) . . . . ?
C3 Dy1 C2 N5 69.05(17) . . . . ?
N7 Dy1 C2 N4 -142.96(14) . . . . ?
N5 Dy1 C2 N4 -179.2(2) . . . . ?
N1 Dy1 C2 N4 98.62(15) . . . . ?
N8 Dy1 C2 N4 -81.74(15) . . . . ?
N2 Dy1 C2 N4 37.73(17) . . . . ?
C1 Dy1 C2 N4 70.94(17) . . . . ?
C3 Dy1 C2 N4 -110.17(15) . . . . ?
N4 Dy1 C2 N6 69(100) . . . . ?
N7 Dy1 C2 N6 -74(100) . . . . ?
N5 Dy1 C2 N6 -111(100) . . . . ?
N1 Dy1 C2 N6 167(100) . . . . ?
N8 Dy1 C2 N6 -13(100) . . . . ?
N2 Dy1 C2 N6 106(100) . . . . ?
C1 Dy1 C2 N6 140(100) . . . . ?
C3 Dy1 C2 N6 -42(100) . . . . ?
C80 N8 C3 N7 -155.4(2) . . . . ?
Dy1 N8 C3 N7 -1.4(2) . . . . ?
C80 N8 C3 N9 24.0(4) . . . . ?
Dy1 N8 C3 N9 178.0(2) . . . . ?
C80 N8 C3 Dy1 -154.0(3) . . . . ?
C70 N7 C3 N8 -156.8(2) . . . . ?
Dy1 N7 C3 N8 1.4(2) . . . . ?
C70 N7 C3 N9 23.8(4) . . . . ?
Dy1 N7 C3 N9 -178.0(2) . . . . ?
C70 N7 C3 Dy1 -158.1(3) . . . . ?
C90 N9 C3 N8 -134.2(3) . . . . ?
C91 N9 C3 N8 44.0(4) . . . . ?
C90 N9 C3 N7 45.1(4) . . . . ?
C91 N9 C3 N7 -136.7(3) . . . . ?
C90 N9 C3 Dy1 -22(6) . . . . ?
C91 N9 C3 Dy1 156(6) . . . . ?
N4 Dy1 C3 N8 40.44(18) . . . . ?
N7 Dy1 C3 N8 -178.5(2) . . . . ?
N5 Dy1 C3 N8 100.55(16) . . . . ?
N1 Dy1 C3 N8 -141.44(15) . . . . ?
N2 Dy1 C3 N8 -79.65(16) . . . . ?
C1 Dy1 C3 N8 -107.87(16) . . . . ?
C2 Dy1 C3 N8 73.25(17) . . . . ?
N4 Dy1 C3 N7 -141.02(15) . . . . ?
N5 Dy1 C3 N7 -80.91(16) . . . . ?
N1 Dy1 C3 N7 37.10(18) . . . . ?
N8 Dy1 C3 N7 178.5(2) . . . . ?
N2 Dy1 C3 N7 98.89(16) . . . . ?
C1 Dy1 C3 N7 70.67(17) . . . . ?
C2 Dy1 C3 N7 -108.21(16) . . . . ?
N4 Dy1 C3 N9 -73(6) . . . . ?
N7 Dy1 C3 N9 68(6) . . . . ?
N5 Dy1 C3 N9 -13(6) . . . . ?
N1 Dy1 C3 N9 105(6) . . . . ?
N8 Dy1 C3 N9 -113(6) . . . . ?
N2 Dy1 C3 N9 167(6) . . . . ?
C1 Dy1 C3 N9 139(6) . . . . ?
C2 Dy1 C3 N9 -40(6) . . . . ?
C1 N1 C10 C12 -125.8(3) . . . . ?
Dy1 N1 C10 C12 87.4(3) . . . . ?
C1 N1 C10 C11 112.4(3) . . . . ?
Dy1 N1 C10 C11 -34.3(4) . . . . ?
C1 N2 C20 C21 -143.8(3) . . . . ?
Dy1 N2 C20 C21 75.3(3) . . . . ?
C1 N2 C20 C22 95.1(3) . . . . ?
Dy1 N2 C20 C22 -45.7(4) . . . . ?
C2 N4 C40 C42 -129.6(3) . . . . ?
Dy1 N4 C40 C42 89.5(3) . . . . ?
C2 N4 C40 C41 108.8(3) . . . . ?
Dy1 N4 C40 C41 -32.2(3) . . . . ?
C2 N5 C50 C52 -129.1(3) . . . . ?
Dy1 N5 C50 C52 86.2(3) . . . . ?
C2 N5 C50 C51 108.7(3) . . . . ?
Dy1 N5 C50 C51 -35.9(4) . . . . ?
C3 N7 C70 C71 112.8(3) . . . . ?
Dy1 N7 C70 C71 -33.4(4) . . . . ?
C3 N7 C70 C72 -126.0(3) . . . . ?
Dy1 N7 C70 C72 87.9(3) . . . . ?
C3 N8 C80 C81 -134.2(3) . . . . ?
Dy1 N8 C80 C81 85.6(3) . . . . ?
C3 N8 C80 C82 104.6(3) . . . . ?
Dy1 N8 C80 C82 -35.6(4) . . . . ?
