#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014335.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_7014335
loop_
_publ_author_name
'Milanov, Andrian P.'
'Seidel, Rüdiger W'
'Barreca, Davide'
'Gasparotto, Alberto'
'Winter, Manuela'
'Feydt, Jürgen'
'Irsen, Stephan'
'Becker, Hans-Werner'
'Devi, Anjana'
_publ_section_title
;
 Malonate complexes of dysprosium: synthesis, characterization and
 application for LI-MOCVD of dysprosium containing thin films.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              62
_journal_page_last               78
_journal_paper_doi               10.1039/c0dt00455c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C32 H62 Dy N O12 Si6'
_chemical_formula_weight         983.87
_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                 109.218(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.8588(6)
_cell_length_b                   21.5855(7)
_cell_length_c                   22.2231(8)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.637
_cell_volume                     9901.3(6)
_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       '1109 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91209
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abspack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.943
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         11441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0245P)²+24.4031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                9220
_reflns_number_total             11441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00455C.TXT
_cod_data_source_block           cvd190b
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014335
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 0.727683(6) 0.570212(5) 0.850067(5) 0.01558(4) Uani 1 1 d . . .
Si1 Si 0.92984(3) 0.43517(4) 0.87816(3) 0.02099(15) Uani 1 1 d . . .
Si3 Si 0.56785(4) 0.70050(4) 0.92574(4) 0.02622(17) Uani 1 1 d . . .
Si2 Si 0.58090(4) 0.48265(4) 0.63917(4) 0.02845(18) Uani 1 1 d . . .
Si5 Si 0.90206(4) 0.71181(4) 0.82280(4) 0.02849(17) Uani 1 1 d . . .
Si6 Si 0.81817(4) 0.55074(4) 1.09616(4) 0.03018(19) Uani 1 1 d . . .
Si7 Si 0.67071(4) 0.35655(4) 0.91472(4) 0.02952(18) Uani 1 1 d . . .
O8 O 0.64652(10) 0.42230(9) 0.94094(9) 0.0253(4) Uani 1 1 d . . .
O1 O 0.80630(9) 0.50182(8) 0.84472(8) 0.0210(4) Uani 1 1 d . . .
O9 O 0.81231(9) 0.63622(9) 0.86151(8) 0.0218(4) Uani 1 1 d . . .
O4 O 0.85609(9) 0.41763(8) 0.82563(9) 0.0220(4) Uani 1 1 d . . .
O2 O 0.68697(8) 0.52471(8) 0.75229(8) 0.0200(4) Uani 1 1 d . . .
O5 O 0.68198(9) 0.48445(8) 0.87921(8) 0.0214(4) Uani 1 1 d . . .
O11 O 0.86365(9) 0.57158(10) 1.05113(9) 0.0286(4) Uani 1 1 d . . .
O7 O 0.58491(10) 0.62555(9) 0.94488(9) 0.0267(4) Uani 1 1 d . . .
O6 O 0.64676(9) 0.60958(8) 0.88330(8) 0.0208(4) Uani 1 1 d . . .
O10 O 0.78331(9) 0.57142(9) 0.95761(8) 0.0215(4) Uani 1 1 d . . .
N1 N 0.68737(11) 0.65993(10) 0.77188(11) 0.0231(5) Uani 1 1 d . . .
O12 O 0.91464(9) 0.66952(10) 0.88946(9) 0.0276(4) Uani 1 1 d . . .
O3 O 0.65330(9) 0.45033(9) 0.67892(9) 0.0258(4) Uani 1 1 d . . .
C2 C 0.75218(12) 0.43582(12) 0.75758(12) 0.0192(5) Uani 1 1 d . . .
H2A H 0.7544 0.3968 0.7387 0.023 Uiso 1 1 calc R . .
C7 C 0.86796(13) 0.63921(12) 0.90384(13) 0.0215(5) Uani 1 1 d . . .
C6 C 0.61958(12) 0.58683(13) 0.92113(12) 0.0201(5) Uani 1 1 d . . .
C9 C 0.84103(13) 0.58543(13) 0.98864(12) 0.0217(5) Uani 1 1 d . . .
C3 C 0.69732(12) 0.47278(12) 0.73149(11) 0.0181(5) Uani 1 1 d . . .
C1 C 0.80391(12) 0.45457(12) 0.81060(12) 0.0187(5) Uani 1 1 d . . .
C5 C 0.62139(13) 0.52610(13) 0.94088(13) 0.0222(5) Uani 1 1 d . . .
H5A H 0.6010 0.5159 0.9713 0.027 Uiso 1 1 calc R . .
C4 C 0.65161(13) 0.47909(12) 0.91845(12) 0.0207(5) Uani 1 1 d . . .
C8 C 0.88524(13) 0.61519(13) 0.96541(12) 0.0228(6) Uani 1 1 d . . .
H8A H 0.9289 0.6193 0.9926 0.027 Uiso 1 1 calc R . .
C21 C 0.54092(15) 0.42021(16) 0.58321(15) 0.0381(8) Uani 1 1 d . . .
H21A H 0.5652 0.4124 0.5539 0.057 Uiso 1 1 calc R . .
H21B H 0.4966 0.4327 0.5588 0.057 Uiso 1 1 calc R . .
H21C H 0.5398 0.3824 0.6072 0.057 Uiso 1 1 calc R . .
C111 C 0.69863(16) 0.65892(14) 0.71633(14) 0.0310(7) Uani 1 1 d . . .
H11A H 0.7131 0.6213 0.7033 0.037 Uiso 1 1 calc R . .
C11 C 0.92694(15) 0.43362(16) 0.96053(14) 0.0347(7) Uani 1 1 d . . .
H11B H 0.9114 0.3930 0.9690 0.052 Uiso 1 1 calc R . .
H11C H 0.8974 0.4659 0.9654 0.052 Uiso 1 1 calc R . .
H11D H 0.9704 0.4411 0.9908 0.052 Uiso 1 1 calc R . .
C32 C 0.51527(18) 0.72105(15) 0.97334(16) 0.0382(8) Uani 1 1 d . . .
H32A H 0.5404 0.7186 1.0188 0.057 Uiso 1 1 calc R . .
H32B H 0.4788 0.6921 0.9635 0.057 Uiso 1 1 calc R . .
H32C H 0.4989 0.7633 0.9628 0.057 Uiso 1 1 calc R . .
C12 C 0.95869(15) 0.51043(14) 0.85792(16) 0.0327(7) Uani 1 1 d . . .
H12A H 0.9594 0.5091 0.8141 0.049 Uiso 1 1 calc R . .
H12B H 1.0025 0.5186 0.8872 0.049 Uiso 1 1 calc R . .
H12C H 0.9295 0.5435 0.8618 0.049 Uiso 1 1 calc R . .
C13 C 0.97864(14) 0.37108(14) 0.86283(14) 0.0297(6) Uani 1 1 d . . .
H13A H 0.9788 0.3737 0.8189 0.044 Uiso 1 1 calc R . .
H13B H 0.9598 0.3314 0.8692 0.044 Uiso 1 1 calc R . .
H13C H 1.0231 0.3741 0.8923 0.044 Uiso 1 1 calc R . .
C114 C 0.65716(16) 0.76664(15) 0.75143(17) 0.0364(7) Uani 1 1 d . . .
H11E H 0.6427 0.8039 0.7652 0.044 Uiso 1 1 calc R . .
C115 C 0.66658(14) 0.71343(14) 0.78857(15) 0.0296(6) Uani 1 1 d . . .
H11F H 0.6578 0.7151 0.8277 0.036 Uiso 1 1 calc R . .
C113 C 0.66910(16) 0.76450(15) 0.69461(16) 0.0380(8) Uani 1 1 d . . .
H11G H 0.6628 0.8001 0.6682 0.046 Uiso 1 1 calc R . .
C51 C 0.87867(18) 0.66096(17) 0.75128(16) 0.0430(8) Uani 1 1 d . . .
H51A H 0.8357 0.6433 0.7449 0.065 Uiso 1 1 calc R . .
H51B H 0.9104 0.6274 0.7575 0.065 Uiso 1 1 calc R . .
H51C H 0.8776 0.6853 0.7138 0.065 Uiso 1 1 calc R . .
C31 C 0.52226(18) 0.70450(17) 0.83897(16) 0.0429(8) Uani 1 1 d . . .
H31A H 0.5511 0.6935 0.8149 0.064 Uiso 1 1 calc R . .
H31B H 0.5059 0.7467 0.8278 0.064 Uiso 1 1 calc R . .
H31C H 0.4858 0.6755 0.8285 0.064 Uiso 1 1 calc R . .
C71 C 0.75889(18) 0.35639(17) 0.9291(2) 0.0489(9) Uani 1 1 d . . .
H71A H 0.7694 0.3878 0.9023 0.073 Uiso 1 1 calc R . .
H71B H 0.7721 0.3155 0.9187 0.073 Uiso 1 1 calc R . .
H71C H 0.7819 0.3657 0.9741 0.073 Uiso 1 1 calc R . .
C61 C 0.87896(16) 0.5528(2) 1.17712(14) 0.0482(10) Uani 1 1 d . . .
H61A H 0.9127 0.5219 1.1802 0.072 Uiso 1 1 calc R . .
H61B H 0.8578 0.5435 1.2087 0.072 Uiso 1 1 calc R . .
H61C H 0.8986 0.5941 1.1854 0.072 Uiso 1 1 calc R . .
C62 C 0.75252(16) 0.60792(18) 1.08644(15) 0.0396(8) Uani 1 1 d . . .
H62A H 0.7216 0.6052 1.0431 0.059 Uiso 1 1 calc R . .
H62B H 0.7710 0.6497 1.0939 0.059 Uiso 1 1 calc R . .
H62C H 0.7302 0.5991 1.1172 0.059 Uiso 1 1 calc R . .
C53 C 0.84206(17) 0.77308(15) 0.81986(17) 0.0386(8) Uani 1 1 d . . .
H53A H 0.8572 0.7981 0.8588 0.058 Uiso 1 1 calc R . .
H53B H 0.8004 0.7540 0.8166 0.058 Uiso 1 1 calc R . .
H53C H 0.8367 0.7996 0.7827 0.058 Uiso 1 1 calc R . .
C52 C 0.98319(17) 0.74542(19) 0.83535(18) 0.0466(9) Uani 1 1 d . . .
H52A H 0.9952 0.7722 0.8731 0.070 Uiso 1 1 calc R . .
H52B H 0.9823 0.7699 0.7979 0.070 Uiso 1 1 calc R . .
H52C H 1.0150 0.7120 0.8417 0.070 Uiso 1 1 calc R . .
C112 C 0.69027(18) 0.71002(16) 0.67674(15) 0.0409(8) Uani 1 1 d . . .
H11H H 0.6991 0.7073 0.6377 0.049 Uiso 1 1 calc R . .
C73 C 0.64961(19) 0.29681(16) 0.96557(18) 0.0452(9) Uani 1 1 d . . .
H73A H 0.6754 0.3038 1.0103 0.068 Uiso 1 1 calc R . .
H73B H 0.6589 0.2555 0.9525 0.068 Uiso 1 1 calc R . .
H73C H 0.6035 0.2999 0.9605 0.068 Uiso 1 1 calc R . .
C72 C 0.6240(2) 0.34680(17) 0.82920(17) 0.0521(10) Uani 1 1 d . . .
H72A H 0.6366 0.3790 0.8045 0.078 Uiso 1 1 calc R . .
H72B H 0.5776 0.3503 0.8229 0.078 Uiso 1 1 calc R . .
H72C H 0.6330 0.3059 0.8149 0.078 Uiso 1 1 calc R . .
C33 C 0.64343(19) 0.74635(17) 0.95147(19) 0.0478(9) Uani 1 1 d . . .
H33A H 0.6644 0.7418 0.9976 0.072 Uiso 1 1 calc R . .
H33B H 0.6333 0.7901 0.9412 0.072 Uiso 1 1 calc R . .
H33C H 0.6727 0.7315 0.9293 0.072 Uiso 1 1 calc R . .
C22 C 0.53677(18) 0.4989(3) 0.69531(18) 0.0696(15) Uani 1 1 d . . .
H22A H 0.5588 0.5321 0.7245 0.104 Uiso 1 1 calc R . .
H22B H 0.5356 0.4614 0.7198 0.104 Uiso 1 1 calc R . .
H22D H 0.4924 0.5118 0.6715 0.104 Uiso 1 1 calc R . .
C23 C 0.5910(2) 0.55294(17) 0.59680(18) 0.0554(11) Uani 1 1 d . . .
H23A H 0.6123 0.5851 0.6278 0.083 Uiso 1 1 calc R . .
H23D H 0.5484 0.5678 0.5699 0.083 Uiso 1 1 calc R . .
H23B H 0.6176 0.5435 0.5701 0.083 Uiso 1 1 calc R . .
C63 C 0.7870(2) 0.47131(19) 1.0764(2) 0.0582(11) Uani 1 1 d . . .
H63D H 0.7549 0.4707 1.0335 0.087 Uiso 1 1 calc R . .
H63A H 0.7666 0.4575 1.1073 0.087 Uiso 1 1 calc R . .
H63B H 0.8228 0.4435 1.0779 0.087 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
O2 Dy1 O9 115.01(7) . . ?
O2 Dy1 O6 111.47(6) . . ?
O9 Dy1 O6 114.57(7) . . ?
O2 Dy1 O5 81.49(6) . . ?
O9 Dy1 O5 152.15(7) . . ?
O6 Dy1 O5 75.79(6) . . ?
O2 Dy1 O10 154.51(6) . . ?
O9 Dy1 O10 75.22(6) . . ?
O6 Dy1 O10 82.01(6) . . ?
O5 Dy1 O10 81.15(6) . . ?
O2 Dy1 O1 74.81(6) . . ?
O9 Dy1 O1 79.30(7) . . ?
O6 Dy1 O1 157.54(7) . . ?
O5 Dy1 O1 84.19(7) . . ?
O10 Dy1 O1 84.97(6) . . ?
O2 Dy1 N1 74.92(7) . . ?
O9 Dy1 N1 71.83(7) . . ?
O6 Dy1 N1 78.95(7) . . ?
O5 Dy1 N1 135.87(7) . . ?
O10 Dy1 N1 130.11(7) . . ?
O1 Dy1 N1 123.21(7) . . ?
O4 Si1 C13 100.49(11) . . ?
O4 Si1 C12 110.61(13) . . ?
C13 Si1 C12 110.43(15) . . ?
O4 Si1 C11 110.05(13) . . ?
C13 Si1 C11 112.24(15) . . ?
C12 Si1 C11 112.41(15) . . ?
O7 Si3 C33 109.61(16) . . ?
O7 Si3 C32 102.31(13) . . ?
C33 Si3 C32 110.75(17) . . ?
O7 Si3 C31 107.78(14) . . ?
C33 Si3 C31 114.56(18) . . ?
C32 Si3 C31 111.06(16) . . ?
O3 Si2 C23 111.07(16) . . ?
O3 Si2 C22 109.48(15) . . ?
C23 Si2 C22 111.6(2) . . ?
O3 Si2 C21 101.83(13) . . ?
C23 Si2 C21 111.57(16) . . ?
C22 Si2 C21 110.9(2) . . ?
O12 Si5 C53 109.11(13) . . ?
O12 Si5 C52 102.07(14) . . ?
C53 Si5 C52 111.01(17) . . ?
O12 Si5 C51 110.56(14) . . ?
C53 Si5 C51 113.57(17) . . ?
C52 Si5 C51 109.92(17) . . ?
O11 Si6 C63 110.53(17) . . ?
O11 Si6 C62 109.78(14) . . ?
C63 Si6 C62 112.36(19) . . ?
O11 Si6 C61 101.26(13) . . ?
C63 Si6 C61 110.16(19) . . ?
C62 Si6 C61 112.21(17) . . ?
O8 Si7 C71 111.72(15) . . ?
O8 Si7 C72 108.74(16) . . ?
C71 Si7 C72 111.7(2) . . ?
O8 Si7 C73 101.78(14) . . ?
C71 Si7 C73 110.17(17) . . ?
C72 Si7 C73 112.32(17) . . ?
C4 O8 Si7 124.54(17) . . ?
C1 O1 Dy1 131.81(16) . . ?
C7 O9 Dy1 131.11(17) . . ?
C1 O4 Si1 125.28(17) . . ?
C3 O2 Dy1 132.15(16) . . ?
C4 O5 Dy1 130.16(17) . . ?
C9 O11 Si6 125.68(18) . . ?
C6 O7 Si3 127.15(18) . . ?
C6 O6 Dy1 130.19(16) . . ?
C9 O10 Dy1 131.62(16) . . ?
C111 N1 C115 116.9(2) . . ?
C111 N1 Dy1 119.23(19) . . ?
C115 N1 Dy1 122.56(19) . . ?
C7 O12 Si5 124.02(18) . . ?
C3 O3 Si2 126.06(17) . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
O9 C7 O12 117.9(2) . . ?
O9 C7 C8 126.3(3) . . ?
O12 C7 C8 115.8(2) . . ?
O6 C6 O7 117.6(2) . . ?
O6 C6 C5 127.2(2) . . ?
O7 C6 C5 115.2(2) . . ?
O10 C9 O11 118.3(2) . . ?
O10 C9 C8 126.9(2) . . ?
O11 C9 C8 114.9(2) . . ?
O2 C3 O3 118.6(2) . . ?
O2 C3 C2 126.0(2) . . ?
O3 C3 C2 115.4(2) . . ?
O1 C1 O4 117.9(2) . . ?
O1 C1 C2 127.1(2) . . ?
O4 C1 C2 115.1(2) . . ?
C6 C5 C4 123.2(2) . . ?
C6 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
O5 C4 O8 117.9(2) . . ?
O5 C4 C5 126.9(2) . . ?
O8 C4 C5 115.2(2) . . ?
C9 C8 C7 122.6(2) . . ?
C9 C8 H8A 118.7 . . ?
C7 C8 H8A 118.7 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C111 C112 123.2(3) . . ?
N1 C111 H11A 118.4 . . ?
C112 C111 H11A 118.4 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C11 H11D 109.5 . . ?
H11B C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C113 C114 C115 118.9(3) . . ?
C113 C114 H11E 120.6 . . ?
C115 C114 H11E 120.6 . . ?
N1 C115 C114 123.1(3) . . ?
N1 C115 H11F 118.4 . . ?
C114 C115 H11F 118.4 . . ?
C112 C113 C114 118.7(3) . . ?
C112 C113 H11G 120.6 . . ?
C114 C113 H11G 120.6 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si7 C71 H71A 109.5 . . ?
Si7 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si7 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si6 C61 H61A 109.5 . . ?
Si6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si6 C62 H62A 109.5 . . ?
Si6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C113 C112 C111 119.1(3) . . ?
C113 C112 H11H 120.5 . . ?
C111 C112 H11H 120.5 . . ?
Si7 C73 H73A 109.5 . . ?
Si7 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si7 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si7 C72 H72A 109.5 . . ?
Si7 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si7 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22D 109.5 . . ?
H22A C22 H22D 109.5 . . ?
H22B C22 H22D 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23D 109.5 . . ?
H23A C23 H23D 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23D C23 H23B 109.5 . . ?
Si6 C63 H63D 109.5 . . ?
Si6 C63 H63A 109.5 . . ?
H63D C63 H63A 109.5 . . ?
Si6 C63 H63B 109.5 . . ?
H63D C63 H63B 109.5 . . ?
H63A C63 H63B 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 O2 2.2814(17) . ?
Dy1 O9 2.2819(18) . ?
Dy1 O6 2.2926(18) . ?
Dy1 O5 2.2958(18) . ?
Dy1 O10 2.2974(17) . ?
Dy1 O1 2.2981(18) . ?
Dy1 N1 2.557(2) . ?
Si1 O4 1.6929(19) . ?
Si1 C13 1.846(3) . ?
Si1 C12 1.851(3) . ?
Si1 C11 1.853(3) . ?
Si3 O7 1.683(2) . ?
Si3 C33 1.848(4) . ?
Si3 C32 1.854(3) . ?
Si3 C31 1.858(3) . ?
Si2 O3 1.689(2) . ?
Si2 C23 1.837(4) . ?
Si2 C22 1.844(4) . ?
Si2 C21 1.847(3) . ?
Si5 O12 1.684(2) . ?
Si5 C53 1.849(3) . ?
Si5 C52 1.850(3) . ?
Si5 C51 1.859(3) . ?
Si6 O11 1.687(2) . ?
Si6 C63 1.844(4) . ?
Si6 C62 1.851(4) . ?
Si6 C61 1.852(3) . ?
Si7 O8 1.684(2) . ?
Si7 C71 1.847(4) . ?
Si7 C72 1.850(4) . ?
Si7 C73 1.870(3) . ?
O8 C4 1.342(3) . ?
O1 C1 1.262(3) . ?
O9 C7 1.271(3) . ?
O4 C1 1.341(3) . ?
O2 C3 1.261(3) . ?
O5 C4 1.263(3) . ?
O11 C9 1.345(3) . ?
O7 C6 1.347(3) . ?
O6 C6 1.277(3) . ?
O10 C9 1.259(3) . ?
N1 C111 1.336(4) . ?
N1 C115 1.337(4) . ?
O12 C7 1.336(3) . ?
O3 C3 1.336(3) . ?
C2 C3 1.397(4) . ?
C2 C1 1.398(4) . ?
C2 H2A 0.9500 . ?
C7 C8 1.394(4) . ?
C6 C5 1.379(4) . ?
C9 C8 1.393(4) . ?
C5 C4 1.390(4) . ?
C5 H5A 0.9500 . ?
C8 H8A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C111 C112 1.385(4) . ?
C111 H11A 0.9500 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C114 C113 1.372(5) . ?
C114 C115 1.390(4) . ?
C114 H11E 0.9500 . ?
C115 H11F 0.9500 . ?
C113 C112 1.370(5) . ?
C113 H11G 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C112 H11H 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22D 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23B 0.9800 . ?
C63 H63D 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 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
C71 Si7 O8 C4 62.5(3) . . . . ?
C72 Si7 O8 C4 -61.2(3) . . . . ?
C73 Si7 O8 C4 -179.9(2) . . . . ?
O2 Dy1 O1 C1 -21.0(2) . . . . ?
O9 Dy1 O1 C1 -140.8(2) . . . . ?
O6 Dy1 O1 C1 88.7(3) . . . . ?
O5 Dy1 O1 C1 61.8(2) . . . . ?
O10 Dy1 O1 C1 143.4(2) . . . . ?
N1 Dy1 O1 C1 -81.0(2) . . . . ?
O2 Dy1 O9 C7 -128.7(2) . . . . ?
O6 Dy1 O9 C7 100.2(2) . . . . ?
O5 Dy1 O9 C7 -6.5(3) . . . . ?
O10 Dy1 O9 C7 26.4(2) . . . . ?
O1 Dy1 O9 C7 -61.2(2) . . . . ?
N1 Dy1 O9 C7 168.4(2) . . . . ?
C13 Si1 O4 C1 -170.1(2) . . . . ?
C12 Si1 O4 C1 -53.4(2) . . . . ?
C11 Si1 O4 C1 71.4(2) . . . . ?
O9 Dy1 O2 C3 96.5(2) . . . . ?
O6 Dy1 O2 C3 -131.0(2) . . . . ?
O5 Dy1 O2 C3 -60.0(2) . . . . ?
O10 Dy1 O2 C3 -12.5(3) . . . . ?
O1 Dy1 O2 C3 26.3(2) . . . . ?
N1 Dy1 O2 C3 157.6(2) . . . . ?
O2 Dy1 O5 C4 -140.7(2) . . . . ?
O9 Dy1 O5 C4 90.2(3) . . . . ?
O6 Dy1 O5 C4 -25.9(2) . . . . ?
O10 Dy1 O5 C4 58.1(2) . . . . ?
O1 Dy1 O5 C4 143.9(2) . . . . ?
N1 Dy1 O5 C4 -82.8(2) . . . . ?
C63 Si6 O11 C9 72.8(3) . . . . ?
C62 Si6 O11 C9 -51.7(3) . . . . ?
C61 Si6 O11 C9 -170.5(3) . . . . ?
C33 Si3 O7 C6 -65.6(3) . . . . ?
C32 Si3 O7 C6 176.8(2) . . . . ?
C31 Si3 O7 C6 59.7(3) . . . . ?
O2 Dy1 O6 C6 98.5(2) . . . . ?
O9 Dy1 O6 C6 -128.7(2) . . . . ?
O5 Dy1 O6 C6 23.8(2) . . . . ?
O10 Dy1 O6 C6 -59.0(2) . . . . ?
O1 Dy1 O6 C6 -3.9(3) . . . . ?
N1 Dy1 O6 C6 167.3(2) . . . . ?
O2 Dy1 O10 C9 95.7(3) . . . . ?
O9 Dy1 O10 C9 -21.9(2) . . . . ?
O6 Dy1 O10 C9 -140.0(2) . . . . ?
O5 Dy1 O10 C9 143.2(2) . . . . ?
O1 Dy1 O10 C9 58.4(2) . . . . ?
N1 Dy1 O10 C9 -71.8(2) . . . . ?
O2 Dy1 N1 C111 -41.9(2) . . . . ?
O9 Dy1 N1 C111 81.4(2) . . . . ?
O6 Dy1 N1 C111 -157.9(2) . . . . ?
O5 Dy1 N1 C111 -102.0(2) . . . . ?
O10 Dy1 N1 C111 132.6(2) . . . . ?
O1 Dy1 N1 C111 18.1(2) . . . . ?
O2 Dy1 N1 C115 151.4(2) . . . . ?
O9 Dy1 N1 C115 -85.3(2) . . . . ?
O6 Dy1 N1 C115 35.3(2) . . . . ?
O5 Dy1 N1 C115 91.2(2) . . . . ?
O10 Dy1 N1 C115 -34.2(2) . . . . ?
O1 Dy1 N1 C115 -148.7(2) . . . . ?
C53 Si5 O12 C7 58.2(2) . . . . ?
C52 Si5 O12 C7 175.7(2) . . . . ?
C51 Si5 O12 C7 -67.4(3) . . . . ?
C23 Si2 O3 C3 71.7(3) . . . . ?
C22 Si2 O3 C3 -51.9(3) . . . . ?
C21 Si2 O3 C3 -169.4(2) . . . . ?
Dy1 O9 C7 O12 160.09(17) . . . . ?
Dy1 O9 C7 C8 -21.8(4) . . . . ?
Si5 O12 C7 O9 8.4(3) . . . . ?
Si5 O12 C7 C8 -169.88(19) . . . . ?
Dy1 O6 C6 O7 163.88(16) . . . . ?
Dy1 O6 C6 C5 -16.3(4) . . . . ?
Si3 O7 C6 O6 5.4(3) . . . . ?
Si3 O7 C6 C5 -174.45(19) . . . . ?
Dy1 O10 C9 O11 -168.65(17) . . . . ?
Dy1 O10 C9 C8 12.3(4) . . . . ?
Si6 O11 C9 O10 -13.7(4) . . . . ?
Si6 O11 C9 C8 165.4(2) . . . . ?
Dy1 O2 C3 O3 159.70(17) . . . . ?
Dy1 O2 C3 C2 -21.8(4) . . . . ?
Si2 O3 C3 O2 -4.7(4) . . . . ?
Si2 O3 C3 C2 176.70(19) . . . . ?
C1 C2 C3 O2 -1.9(4) . . . . ?
C1 C2 C3 O3 176.7(2) . . . . ?
Dy1 O1 C1 O4 -169.02(16) . . . . ?
Dy1 O1 C1 C2 11.2(4) . . . . ?
Si1 O4 C1 O1 -11.5(3) . . . . ?
Si1 O4 C1 C2 168.23(18) . . . . ?
C3 C2 C1 O1 7.1(4) . . . . ?
C3 C2 C1 O4 -172.6(2) . . . . ?
O6 C6 C5 C4 -3.7(4) . . . . ?
O7 C6 C5 C4 176.2(2) . . . . ?
Dy1 O5 C4 O8 -160.57(17) . . . . ?
Dy1 O5 C4 C5 20.4(4) . . . . ?
Si7 O8 C4 O5 -6.9(3) . . . . ?
Si7 O8 C4 C5 172.21(19) . . . . ?
C6 C5 C4 O5 1.5(4) . . . . ?
C6 C5 C4 O8 -177.5(2) . . . . ?
O10 C9 C8 C7 6.6(4) . . . . ?
O11 C9 C8 C7 -172.5(2) . . . . ?
O9 C7 C8 C9 -1.7(4) . . . . ?
O12 C7 C8 C9 176.4(2) . . . . ?
C115 N1 C111 C112 0.5(5) . . . . ?
Dy1 N1 C111 C112 -167.0(3) . . . . ?
C111 N1 C115 C114 -0.6(4) . . . . ?
Dy1 N1 C115 C114 166.4(2) . . . . ?
C113 C114 C115 N1 0.6(5) . . . . ?
C115 C114 C113 C112 -0.4(5) . . . . ?
C114 C113 C112 C111 0.3(5) . . . . ?
N1 C111 C112 C113 -0.4(5) . . . . ?
