#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306615.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_4306615
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            'C39 H82 Dy N9'
_chemical_formula_weight         839.64
_chemical_name_common            'Dy(ⁱPrN)₂CNEt₂ (2c)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.215(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1555(12)
_cell_length_b                   13.1098(4)
_cell_length_c                   17.3510(7)
_cell_measurement_reflns_used    5053
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      36.690
_cell_measurement_theta_min      2.747
_cell_volume                     4596.2(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18529
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.700
_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    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.978
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1216P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                2946
_reflns_number_total             4045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801432b_si_001_6.cif
_cod_data_source_block           cvd225
_cod_original_cell_volume        4596.2(3)
_cod_database_code               4306615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.0000 0.24511(3) -0.2500 0.0397(2) Uani 1 2 d S . .
N1 N -0.0712(3) 0.3005(4) -0.1870(3) 0.0474(14) Uani 1 1 d . . .
N2 N -0.0947(3) 0.3497(4) -0.3200(4) 0.0502(14) Uani 1 1 d . . .
N3 N -0.1657(3) 0.4071(4) -0.2568(4) 0.0597(16) Uani 1 1 d . . .
N4 N -0.0379(3) 0.0850(4) -0.3169(3) 0.0441(13) Uani 1 1 d . . .
N5 N 0.0000 -0.0765(5) -0.2500 0.051(2) Uani 1 2 d S . .
C1 C -0.1102(4) 0.3526(4) -0.2550(4) 0.0459(16) Uani 1 1 d . . .
C2 C 0.0000 0.0298(6) -0.2500 0.043(2) Uani 1 2 d S . .
C10 C -0.0934(4) 0.2628(5) -0.1237(5) 0.0524(18) Uani 1 1 d . . .
H10A H -0.1350 0.2996 -0.1311 0.063 Uiso 1 1 calc R . .
C11 C -0.1083(5) 0.1495(6) -0.1353(6) 0.077(3) Uani 1 1 d . . .
H11A H -0.1424 0.1369 -0.1921 0.116 Uiso 1 1 calc R . .
H11B H -0.1242 0.1261 -0.0932 0.116 Uiso 1 1 calc R . .
H11C H -0.0680 0.1122 -0.1279 0.116 Uiso 1 1 calc R . .
C12 C -0.0417(5) 0.2855(9) -0.0369(5) 0.084(3) Uani 1 1 d . . .
H12A H -0.0335 0.3591 -0.0309 0.126 Uiso 1 1 calc R . .
H12B H -0.0006 0.2499 -0.0287 0.126 Uiso 1 1 calc R . .
H12C H -0.0571 0.2623 0.0056 0.126 Uiso 1 1 calc R . .
C20 C -0.1137(4) 0.4296(5) -0.3846(5) 0.058(2) Uani 1 1 d . . .
H20A H -0.1499 0.4709 -0.3797 0.070 Uiso 1 1 calc R . .
C21 C -0.1411(6) 0.3793(7) -0.4723(5) 0.090(3) Uani 1 1 d . . .
H21A H -0.1789 0.3359 -0.4786 0.135 Uiso 1 1 calc R . .
H21B H -0.1065 0.3376 -0.4781 0.135 Uiso 1 1 calc R . .
H21C H -0.1555 0.4322 -0.5160 0.135 Uiso 1 1 calc R . .
C22 C -0.0566(5) 0.5003(6) -0.3720(6) 0.083(3) Uani 1 1 d . . .
H22A H -0.0403 0.5302 -0.3153 0.125 Uiso 1 1 calc R . .
H22B H -0.0716 0.5547 -0.4144 0.125 Uiso 1 1 calc R . .
H22C H -0.0209 0.4617 -0.3781 0.125 Uiso 1 1 calc R . .
C30 C -0.1609(5) 0.4750(5) -0.1889(5) 0.069(2) Uani 1 1 d . . .
H30A H -0.1162 0.4690 -0.1426 0.083 Uiso 1 1 calc R . .
H30B H -0.1934 0.4538 -0.1664 0.083 Uiso 1 1 calc R . .
C32 C -0.2296(4) 0.3988(6) -0.3273(6) 0.071(2) Uani 1 1 d . . .
H32A H -0.2261 0.3513 -0.3697 0.085 Uiso 1 1 calc R . .
H32B H -0.2427 0.4664 -0.3544 0.085 Uiso 1 1 calc R . .
C40 C -0.0988(4) 0.0430(5) -0.3830(4) 0.0492(17) Uani 1 1 d . . .
H40A H -0.0992 -0.0326 -0.3753 0.059 Uiso 1 1 calc R . .
C41 C -0.1596(4) 0.0890(6) -0.3748(5) 0.066(2) Uani 1 1 d . . .
H41A H -0.1581 0.0731 -0.3188 0.099 Uiso 1 1 calc R . .
H41B H -0.2000 0.0601 -0.4184 0.099 Uiso 1 1 calc R . .
H41C H -0.1596 0.1632 -0.3819 0.099 Uiso 1 1 calc R . .
C42 C -0.0995(5) 0.0649(7) -0.4692(5) 0.074(2) Uani 1 1 d . . .
H42A H -0.0603 0.0344 -0.4727 0.112 Uiso 1 1 calc R . .
H42B H -0.0991 0.1388 -0.4774 0.112 Uiso 1 1 calc R . .
H42C H -0.1395 0.0357 -0.5132 0.112 Uiso 1 1 calc R . .
C50 C 0.0022(4) -0.1338(5) -0.3192(5) 0.066(2) Uani 1 1 d . . .
H50A H 0.0045 -0.0860 -0.3621 0.079 Uiso 1 1 calc R . .
H50B H -0.0391 -0.1739 -0.3459 0.079 Uiso 1 1 calc R . .
C100 C -0.2293(7) -0.2102(15) -0.4191(7) 0.152(6) Uani 1 1 d . . .
H10B H -0.2339 -0.2120 -0.3671 0.182 Uiso 1 1 calc R . .
C101 C -0.2682(8) -0.1505(9) -0.4936(7) 0.166(7) Uani 1 1 d . . .
H10C H -0.2395 -0.1177 -0.5175 0.200 Uiso 1 1 calc R . .
H10D H -0.2939 -0.0972 -0.4799 0.200 Uiso 1 1 calc R . .
C102 C -0.3177(6) -0.2342(8) -0.5598(9) 0.093(4) Uani 1 1 d . . .
H10E H -0.3394 -0.2783 -0.5325 0.112 Uiso 1 1 calc R . .
H10F H -0.3518 -0.2009 -0.6100 0.112 Uiso 1 1 calc R . .
C51 C 0.0605(7) -0.2049(13) -0.2917(8) 0.158(7) Uani 1 1 d . . .
H51A H 0.0605 -0.2415 -0.3410 0.237 Uiso 1 1 calc R . .
H51B H 0.0576 -0.2540 -0.2508 0.237 Uiso 1 1 calc R . .
H51C H 0.1016 -0.1655 -0.2654 0.237 Uiso 1 1 calc R . .
C33 C -0.2823(7) 0.3607(14) -0.2999(8) 0.168(8) Uani 1 1 d . . .
H33A H -0.3247 0.3554 -0.3493 0.252 Uiso 1 1 calc R . .
H33B H -0.2867 0.4085 -0.2592 0.252 Uiso 1 1 calc R . .
H33C H -0.2696 0.2934 -0.2735 0.252 Uiso 1 1 calc R . .
C31 C -0.1734(7) 0.5845(6) -0.2168(7) 0.111(4) Uani 1 1 d . . .
H31A H -0.1694 0.6274 -0.1687 0.166 Uiso 1 1 calc R . .
H31B H -0.2180 0.5912 -0.2616 0.166 Uiso 1 1 calc R . .
H31C H -0.1408 0.6063 -0.2382 0.166 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
N1 Dy1 N1 144.4(3) . 2_554 ?
N1 Dy1 N4 109.05(19) . . ?
N1 Dy1 N4 102.34(18) 2_554 . ?
N1 Dy1 N4 102.34(18) . 2_554 ?
N1 Dy1 N4 109.05(19) 2_554 2_554 ?
N4 Dy1 N4 56.1(2) . 2_554 ?
N1 Dy1 N2 101.68(19) . 2_554 ?
N1 Dy1 N2 56.30(19) 2_554 2_554 ?
N4 Dy1 N2 144.9(2) . 2_554 ?
N4 Dy1 N2 101.44(18) 2_554 2_554 ?
N1 Dy1 N2 56.30(19) . . ?
N1 Dy1 N2 101.68(19) 2_554 . ?
N4 Dy1 N2 101.44(18) . . ?
N4 Dy1 N2 144.9(2) 2_554 . ?
N2 Dy1 N2 109.7(3) 2_554 . ?
N1 Dy1 C1 124.77(18) . 2_554 ?
N1 Dy1 C1 28.42(18) 2_554 2_554 ?
N4 Dy1 C1 126.17(18) . 2_554 ?
N4 Dy1 C1 107.52(19) 2_554 2_554 ?
N2 Dy1 C1 27.87(18) 2_554 2_554 ?
N2 Dy1 C1 107.59(19) . 2_554 ?
N1 Dy1 C1 28.42(18) . . ?
N1 Dy1 C1 124.77(18) 2_554 . ?
N4 Dy1 C1 107.52(19) . . ?
N4 Dy1 C1 126.17(18) 2_554 . ?
N2 Dy1 C1 107.59(19) 2_554 . ?
N2 Dy1 C1 27.87(18) . . ?
C1 Dy1 C1 119.3(2) 2_554 . ?
N1 Dy1 C2 107.82(13) . . ?
N1 Dy1 C2 107.82(13) 2_554 . ?
N4 Dy1 C2 28.07(12) . . ?
N4 Dy1 C2 28.07(12) 2_554 . ?
N2 Dy1 C2 125.17(14) 2_554 . ?
N2 Dy1 C2 125.17(14) . . ?
C1 Dy1 C2 120.33(12) 2_554 . ?
C1 Dy1 C2 120.33(12) . . ?
C1 N1 C10 122.9(6) . . ?
C1 N1 Dy1 93.5(4) . . ?
C10 N1 Dy1 137.4(4) . . ?
C1 N2 C20 123.0(6) . . ?
C1 N2 Dy1 93.8(4) . . ?
C20 N2 Dy1 135.9(5) . . ?
C1 N3 C30 121.5(7) . . ?
C1 N3 C32 121.4(6) . . ?
C30 N3 C32 117.1(7) . . ?
C2 N4 C40 121.6(5) . . ?
C2 N4 Dy1 94.8(4) . . ?
C40 N4 Dy1 137.5(4) . . ?
C2 N5 C50 121.6(4) . . ?
C2 N5 C50 121.6(4) . 2_554 ?
C50 N5 C50 116.8(8) . 2_554 ?
N2 C1 N1 116.4(6) . . ?
N2 C1 N3 122.1(6) . . ?
N1 C1 N3 121.5(6) . . ?
N2 C1 Dy1 58.4(4) . . ?
N1 C1 Dy1 58.0(3) . . ?
N3 C1 Dy1 179.5(5) . . ?
N4 C2 N4 114.2(7) 2_554 . ?
N4 C2 N5 122.9(4) 2_554 . ?
N4 C2 N5 122.9(4) . . ?
N4 C2 Dy1 57.1(4) 2_554 . ?
N4 C2 Dy1 57.1(4) . . ?
N5 C2 Dy1 180.0 . . ?
N1 C10 C12 109.4(7) . . ?
N1 C10 C11 110.7(6) . . ?
C12 C10 C11 111.2(7) . . ?
N1 C10 H10A 108.5 . . ?
C12 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
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 . . ?
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 . . ?
N2 C20 C22 111.6(7) . . ?
N2 C20 C21 108.9(6) . . ?
C22 C20 C21 112.0(8) . . ?
N2 C20 H20A 108.1 . . ?
C22 C20 H20A 108.1 . . ?
C21 C20 H20A 108.1 . . ?
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 . . ?
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 . . ?
N3 C30 C31 112.5(7) . . ?
N3 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
N3 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N3 C32 C33 111.8(8) . . ?
N3 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
N3 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N4 C40 C42 109.4(6) . . ?
N4 C40 C41 109.8(6) . . ?
C42 C40 C41 111.3(7) . . ?
N4 C40 H40A 108.8 . . ?
C42 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
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 . . ?
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 . . ?
N5 C50 C51 112.3(7) . . ?
N5 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
N5 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C102 C100 C101 106.0(12) 7_444 . ?
C102 C100 H10B 127.0 7_444 . ?
C101 C100 H10B 127.0 . . ?
C100 C101 C102 104.2(11) . . ?
C100 C101 H10C 110.9 . . ?
C102 C101 H10C 110.9 . . ?
C100 C101 H10D 110.9 . . ?
C102 C101 H10D 110.9 . . ?
H10C C101 H10D 108.9 . . ?
C100 C102 C101 100.0(12) 7_444 . ?
C100 C102 H10E 111.8 7_444 . ?
C101 C102 H10E 111.8 . . ?
C100 C102 H10F 111.8 7_444 . ?
C101 C102 H10F 111.8 . . ?
H10E C102 H10F 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 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 N1 2.372(5) . ?
Dy1 N1 2.372(5) 2_554 ?
Dy1 N4 2.378(5) . ?
Dy1 N4 2.378(5) 2_554 ?
Dy1 N2 2.381(5) 2_554 ?
Dy1 N2 2.381(5) . ?
Dy1 C1 2.790(7) 2_554 ?
Dy1 C1 2.790(7) . ?
Dy1 C2 2.822(8) . ?
N1 C1 1.330(8) . ?
N1 C10 1.462(9) . ?
N2 C1 1.307(8) . ?
N2 C20 1.464(8) . ?
N3 C1 1.411(9) . ?
N3 C30 1.445(9) . ?
N3 C32 1.446(10) . ?
N4 C2 1.333(7) . ?
N4 C40 1.474(8) . ?
N5 C2 1.394(11) . ?
N5 C50 1.435(8) . ?
N5 C50 1.435(8) 2_554 ?
C2 N4 1.333(7) 2_554 ?
C10 C12 1.502(12) . ?
C10 C11 1.517(9) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 C22 1.509(12) . ?
C20 C21 1.536(11) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 C31 1.505(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 C33 1.516(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C40 C42 1.517(11) . ?
C40 C41 1.535(10) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C50 C51 1.504(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C100 C102 1.434(18) 7_444 ?
C100 C101 1.453(17) . ?
C100 H10B 0.9500 . ?
C101 C102 1.640(15) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C100 1.434(18) 7_444 ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
N1 Dy1 N1 C1 58.6(4) 2_554 . . . ?
N4 Dy1 N1 C1 -91.8(4) . . . . ?
N4 Dy1 N1 C1 -149.9(4) 2_554 . . . ?
N2 Dy1 N1 C1 105.5(4) 2_554 . . . ?
N2 Dy1 N1 C1 -0.5(4) . . . . ?
C1 Dy1 N1 C1 88.3(5) 2_554 . . . ?
C2 Dy1 N1 C1 -121.4(4) . . . . ?
N1 Dy1 N1 C10 -150.9(7) 2_554 . . . ?
N4 Dy1 N1 C10 58.7(7) . . . . ?
N4 Dy1 N1 C10 0.6(7) 2_554 . . . ?
N2 Dy1 N1 C10 -104.1(7) 2_554 . . . ?
N2 Dy1 N1 C10 149.9(8) . . . . ?
C1 Dy1 N1 C10 -121.2(7) 2_554 . . . ?
C1 Dy1 N1 C10 150.5(9) . . . . ?
C2 Dy1 N1 C10 29.1(7) . . . . ?
N1 Dy1 N2 C1 0.5(4) . . . . ?
N1 Dy1 N2 C1 -148.8(4) 2_554 . . . ?
N4 Dy1 N2 C1 105.9(4) . . . . ?
N4 Dy1 N2 C1 60.4(5) 2_554 . . . ?
N2 Dy1 N2 C1 -90.6(4) 2_554 . . . ?
C1 Dy1 N2 C1 -120.0(4) 2_554 . . . ?
C2 Dy1 N2 C1 89.4(4) . . . . ?
N1 Dy1 N2 C20 149.1(7) . . . . ?
N1 Dy1 N2 C20 -0.2(7) 2_554 . . . ?
N4 Dy1 N2 C20 -105.5(7) . . . . ?
N4 Dy1 N2 C20 -151.0(6) 2_554 . . . ?
N2 Dy1 N2 C20 58.0(6) 2_554 . . . ?
C1 Dy1 N2 C20 28.6(7) 2_554 . . . ?
C1 Dy1 N2 C20 148.6(9) . . . . ?
C2 Dy1 N2 C20 -122.0(6) . . . . ?
N1 Dy1 N4 C2 -92.3(3) . . . . ?
N1 Dy1 N4 C2 104.8(3) 2_554 . . . ?
N4 Dy1 N4 C2 0.0 2_554 . . . ?
N2 Dy1 N4 C2 57.4(4) 2_554 . . . ?
N2 Dy1 N4 C2 -150.4(3) . . . . ?
C1 Dy1 N4 C2 87.6(3) 2_554 . . . ?
C1 Dy1 N4 C2 -122.2(3) . . . . ?
N1 Dy1 N4 C40 58.1(7) . . . . ?
N1 Dy1 N4 C40 -104.7(6) 2_554 . . . ?
N4 Dy1 N4 C40 150.5(8) 2_554 . . . ?
N2 Dy1 N4 C40 -152.2(6) 2_554 . . . ?
N2 Dy1 N4 C40 0.1(7) . . . . ?
C1 Dy1 N4 C40 -121.9(6) 2_554 . . . ?
C1 Dy1 N4 C40 28.2(7) . . . . ?
C2 Dy1 N4 C40 150.5(8) . . . . ?
C20 N2 C1 N1 -155.2(7) . . . . ?
Dy1 N2 C1 N1 -0.9(6) . . . . ?
C20 N2 C1 N3 25.3(10) . . . . ?
Dy1 N2 C1 N3 179.7(5) . . . . ?
C20 N2 C1 Dy1 -154.4(8) . . . . ?
C10 N1 C1 N2 -155.7(6) . . . . ?
Dy1 N1 C1 N2 0.9(6) . . . . ?
C10 N1 C1 N3 23.8(10) . . . . ?
Dy1 N1 C1 N3 -179.7(5) . . . . ?
C10 N1 C1 Dy1 -156.6(7) . . . . ?
C30 N3 C1 N2 -132.3(7) . . . . ?
C32 N3 C1 N2 46.7(9) . . . . ?
C30 N3 C1 N1 48.3(9) . . . . ?
C32 N3 C1 N1 -132.7(7) . . . . ?
C30 N3 C1 Dy1 15(57) . . . . ?
C32 N3 C1 Dy1 -166(100) . . . . ?
N1 Dy1 C1 N2 -179.1(6) . . . . ?
N1 Dy1 C1 N2 38.2(5) 2_554 . . . ?
N4 Dy1 C1 N2 -81.3(4) . . . . ?
N4 Dy1 C1 N2 -141.7(4) 2_554 . . . ?
N2 Dy1 C1 N2 99.0(5) 2_554 . . . ?
C1 Dy1 C1 N2 71.3(4) 2_554 . . . ?
C2 Dy1 C1 N2 -108.7(4) . . . . ?
N1 Dy1 C1 N1 -142.7(3) 2_554 . . . ?
N4 Dy1 C1 N1 97.8(4) . . . . ?
N4 Dy1 C1 N1 37.4(5) 2_554 . . . ?
N2 Dy1 C1 N1 -82.0(4) 2_554 . . . ?
N2 Dy1 C1 N1 179.1(6) . . . . ?
C1 Dy1 C1 N1 -109.6(4) 2_554 . . . ?
C2 Dy1 C1 N1 70.4(4) . . . . ?
N1 Dy1 C1 N3 33(56) . . . . ?
N1 Dy1 C1 N3 -109(56) 2_554 . . . ?
N4 Dy1 C1 N3 131(56) . . . . ?
N4 Dy1 C1 N3 71(56) 2_554 . . . ?
N2 Dy1 C1 N3 -49(56) 2_554 . . . ?
N2 Dy1 C1 N3 -148(56) . . . . ?
C1 Dy1 C1 N3 -76(56) 2_554 . . . ?
C2 Dy1 C1 N3 104(56) . . . . ?
C40 N4 C2 N4 -157.0(6) . . . 2_554 ?
Dy1 N4 C2 N4 0.0 . . . 2_554 ?
C40 N4 C2 N5 23.0(6) . . . . ?
Dy1 N4 C2 N5 180.0 . . . . ?
C40 N4 C2 Dy1 -157.0(6) . . . . ?
C50 N5 C2 N4 -134.7(4) . . . 2_554 ?
C50 N5 C2 N4 45.3(4) 2_554 . . 2_554 ?
C50 N5 C2 N4 45.3(4) . . . . ?
C50 N5 C2 N4 -134.7(4) 2_554 . . . ?
C50 N5 C2 Dy1 116(100) . . . . ?
C50 N5 C2 Dy1 -64(100) 2_554 . . . ?
N1 Dy1 C2 N4 -82.8(3) . . . 2_554 ?
N1 Dy1 C2 N4 97.2(3) 2_554 . . 2_554 ?
N4 Dy1 C2 N4 180.0 . . . 2_554 ?
N2 Dy1 C2 N4 36.3(3) 2_554 . . 2_554 ?
N2 Dy1 C2 N4 -143.7(3) . . . 2_554 ?
C1 Dy1 C2 N4 69.1(3) 2_554 . . 2_554 ?
C1 Dy1 C2 N4 -110.9(3) . . . 2_554 ?
N1 Dy1 C2 N4 97.2(3) . . . . ?
N1 Dy1 C2 N4 -82.8(3) 2_554 . . . ?
N4 Dy1 C2 N4 180.0 2_554 . . . ?
N2 Dy1 C2 N4 -143.7(3) 2_554 . . . ?
N2 Dy1 C2 N4 36.3(3) . . . . ?
C1 Dy1 C2 N4 -110.9(3) 2_554 . . . ?
C1 Dy1 C2 N4 69.1(3) . . . . ?
N1 Dy1 C2 N5 26(100) . . . . ?
N1 Dy1 C2 N5 -154(100) 2_554 . . . ?
N4 Dy1 C2 N5 -71(100) . . . . ?
N4 Dy1 C2 N5 109(100) 2_554 . . . ?
N2 Dy1 C2 N5 145(100) 2_554 . . . ?
N2 Dy1 C2 N5 -35(100) . . . . ?
C1 Dy1 C2 N5 178(100) 2_554 . . . ?
C1 Dy1 C2 N5 -2(100) . . . . ?
C1 N1 C10 C12 -134.9(7) . . . . ?
Dy1 N1 C10 C12 81.0(8) . . . . ?
C1 N1 C10 C11 102.2(8) . . . . ?
Dy1 N1 C10 C11 -41.9(11) . . . . ?
C1 N2 C20 C22 101.7(9) . . . . ?
Dy1 N2 C20 C22 -40.0(10) . . . . ?
C1 N2 C20 C21 -134.1(8) . . . . ?
Dy1 N2 C20 C21 84.2(9) . . . . ?
C1 N3 C30 C31 115.1(9) . . . . ?
C32 N3 C30 C31 -63.9(10) . . . . ?
C1 N3 C32 C33 121.1(11) . . . . ?
C30 N3 C32 C33 -59.9(12) . . . . ?
C2 N4 C40 C42 -131.7(6) . . . . ?
Dy1 N4 C40 C42 83.5(8) . . . . ?
C2 N4 C40 C41 105.8(7) . . . . ?
Dy1 N4 C40 C41 -39.0(9) . . . . ?
C2 N5 C50 C51 122.3(10) . . . . ?
C50 N5 C50 C51 -57.7(10) 2_554 . . . ?
C102 C100 C101 C102 75.0(17) 7_444 . . . ?
C100 C101 C102 C100 -70.6(16) . . . 7_444 ?
