#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014330.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_7014330
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            'C66 H114 Dy2 O24'
_chemical_formula_weight         1616.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.437(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6894(8)
_cell_length_b                   12.5519(6)
_cell_length_c                   21.8342(14)
_cell_measurement_reflns_used    16219
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      36.829
_cell_measurement_theta_min      2.636
_cell_volume                     4227.7(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41846
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.670
_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    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         3.064
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0331
_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)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                6163
_reflns_number_total             9651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00455C.TXT
_cod_data_source_block           cvd178mp
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.126443(8) 0.496536(12) 0.525995(7) 0.01251(5) Uani 1 1 d . . .
C1 C 1.2275(2) 0.5958(3) 0.67605(17) 0.0191(7) Uani 1 1 d . . .
C2 C 1.2169(2) 0.4022(3) 0.67750(17) 0.0181(7) Uani 1 1 d . . .
O5 O 0.99609(14) 0.39602(16) 0.50070(11) 0.0142(4) Uani 1 1 d . . .
O1 O 1.16581(15) 0.39410(18) 0.61799(11) 0.0197(5) Uani 1 1 d . . .
O2 O 1.18100(15) 0.60993(17) 0.61634(11) 0.0189(5) Uani 1 1 d . . .
O3 O 1.26461(17) 0.67928(19) 0.71551(12) 0.0274(6) Uani 1 1 d . . .
O4 O 1.23862(18) 0.30459(19) 0.70622(12) 0.0291(6) Uani 1 1 d . . .
C4 C 1.0073(2) 0.2934(2) 0.50562(16) 0.0157(6) Uani 1 1 d . . .
O7 O 0.84265(15) 0.17415(17) 0.55018(12) 0.0218(5) Uani 1 1 d . . .
O8 O 1.08211(14) 0.26995(17) 0.49842(11) 0.0183(5) Uani 1 1 d . . .
O6 O 0.84708(15) 0.34560(17) 0.52109(11) 0.0184(5) Uani 1 1 d . . .
C3 C 1.2478(2) 0.4982(3) 0.71013(16) 0.0222(7) Uani 1 1 d . . .
H3A H 1.2831 0.4977 0.7561 0.027 Uiso 1 1 calc R . .
C6 C 0.8786(2) 0.2553(3) 0.52930(17) 0.0182(7) Uani 1 1 d . . .
C5 C 0.9536(2) 0.2219(3) 0.51831(17) 0.0189(7) Uani 1 1 d . . .
H5A H 0.9666 0.1481 0.5198 0.023 Uiso 1 1 calc R . .
O9 O 1.11024(14) 0.45133(18) 0.42089(11) 0.0179(5) Uani 1 1 d . . .
O10 O 1.26274(14) 0.46166(19) 0.53371(12) 0.0188(5) Uani 1 1 d . . .
O12 O 1.13276(16) 0.4322(2) 0.32618(11) 0.0254(6) Uani 1 1 d . . .
O11 O 1.38332(15) 0.4351(2) 0.51263(12) 0.0292(6) Uani 1 1 d . . .
C7 C 1.1626(2) 0.4426(3) 0.39267(17) 0.0193(7) Uani 1 1 d . . .
C9 C 1.2961(2) 0.4477(3) 0.49140(17) 0.0182(7) Uani 1 1 d . . .
C41 C 1.3007(3) 0.1571(3) 0.77113(19) 0.0310(9) Uani 1 1 d . . .
H41A H 1.2425 0.1294 0.7626 0.046 Uiso 1 1 calc R . .
H41B H 1.3413 0.1297 0.8137 0.046 Uiso 1 1 calc R . .
H41C H 1.3192 0.1342 0.7356 0.046 Uiso 1 1 calc R . .
C80 C 1.1225(2) 0.1632(3) 0.50412(19) 0.0211(7) Uani 1 1 d . . .
C110 C 1.4402(2) 0.4421(4) 0.58241(19) 0.0298(9) Uani 1 1 d . . .
C70 C 0.7767(2) 0.1934(3) 0.57846(18) 0.0225(8) Uani 1 1 d . . .
C8 C 1.2528(2) 0.4416(3) 0.42313(17) 0.0204(7) Uani 1 1 d . . .
H8A H 1.2858 0.4365 0.3962 0.024 Uiso 1 1 calc R . .
C81 C 1.0662(2) 0.0926(3) 0.44845(19) 0.0266(8) Uani 1 1 d . . .
H81A H 1.0552 0.1277 0.4059 0.040 Uiso 1 1 calc R . .
H81B H 1.0110 0.0797 0.4533 0.040 Uiso 1 1 calc R . .
H81C H 1.0957 0.0246 0.4500 0.040 Uiso 1 1 calc R . .
C30 C 1.2612(2) 0.7881(3) 0.69000(18) 0.0248(8) Uani 1 1 d . . .
C121 C 0.9937(3) 0.3397(3) 0.3038(2) 0.0370(10) Uani 1 1 d . . .
H12A H 0.9938 0.3532 0.3481 0.055 Uiso 1 1 calc R . .
H12B H 1.0241 0.2728 0.3042 0.055 Uiso 1 1 calc R . .
H12C H 0.9338 0.3347 0.2718 0.055 Uiso 1 1 calc R . .
C40 C 1.2992(2) 0.2790(3) 0.77349(18) 0.0264(8) Uani 1 1 d . . .
C120 C 1.0393(2) 0.4305(3) 0.28444(17) 0.0254(8) Uani 1 1 d . . .
C82 C 1.1443(2) 0.1167(3) 0.57318(19) 0.0317(9) Uani 1 1 d . . .
H82A H 1.1810 0.1670 0.6065 0.047 Uiso 1 1 calc R . .
H82B H 1.1754 0.0493 0.5770 0.047 Uiso 1 1 calc R . .
H82C H 1.0907 0.1041 0.5804 0.047 Uiso 1 1 calc R . .
C122 C 0.9985(3) 0.5374(4) 0.2879(2) 0.0398(11) Uani 1 1 d . . .
H12D H 0.9990 0.5478 0.3325 0.060 Uiso 1 1 calc R . .
H12E H 0.9386 0.5389 0.2556 0.060 Uiso 1 1 calc R . .
H12F H 1.0316 0.5946 0.2779 0.060 Uiso 1 1 calc R . .
C71 C 0.7646(3) 0.0833(3) 0.6027(2) 0.0329(9) Uani 1 1 d . . .
H71A H 0.7412 0.0349 0.5648 0.049 Uiso 1 1 calc R . .
H71B H 0.7243 0.0878 0.6255 0.049 Uiso 1 1 calc R . .
H71C H 0.8207 0.0564 0.6334 0.049 Uiso 1 1 calc R . .
C72 C 0.6926(2) 0.2336(3) 0.5261(2) 0.0317(9) Uani 1 1 d . . .
H72A H 0.6717 0.1822 0.4896 0.047 Uiso 1 1 calc R . .
H72B H 0.7029 0.3025 0.5091 0.047 Uiso 1 1 calc R . .
H72C H 0.6491 0.2422 0.5457 0.047 Uiso 1 1 calc R . .
C32 C 1.1695(3) 0.8302(3) 0.66692(19) 0.0303(9) Uani 1 1 d . . .
H32A H 1.1323 0.7897 0.6281 0.045 Uiso 1 1 calc R . .
H32B H 1.1689 0.9056 0.6552 0.045 Uiso 1 1 calc R . .
H32C H 1.1479 0.8225 0.7026 0.045 Uiso 1 1 calc R . .
C83 C 1.2055(2) 0.1911(3) 0.4952(2) 0.0351(10) Uani 1 1 d . . .
H83A H 1.1916 0.2211 0.4509 0.053 Uiso 1 1 calc R . .
H83B H 1.2407 0.1268 0.5003 0.053 Uiso 1 1 calc R . .
H83C H 1.2380 0.2437 0.5287 0.053 Uiso 1 1 calc R . .
C111 C 1.4381(3) 0.5562(4) 0.6081(3) 0.0594(15) Uani 1 1 d . . .
H11A H 1.3810 0.5702 0.6093 0.089 Uiso 1 1 calc R . .
H11B H 1.4493 0.6075 0.5784 0.089 Uiso 1 1 calc R . .
H11C H 1.4827 0.5634 0.6528 0.089 Uiso 1 1 calc R . .
C43 C 1.2640(3) 0.3165(3) 0.8241(2) 0.0361(10) Uani 1 1 d . . .
H43A H 1.2634 0.3945 0.8249 0.054 Uiso 1 1 calc R . .
H43B H 1.3009 0.2896 0.8680 0.054 Uiso 1 1 calc R . .
H43C H 1.2049 0.2895 0.8123 0.054 Uiso 1 1 calc R . .
C33 C 1.3207(3) 0.8491(3) 0.7500(2) 0.0361(10) Uani 1 1 d . . .
H33A H 1.2975 0.8464 0.7850 0.054 Uiso 1 1 calc R . .
H33B H 1.3245 0.9235 0.7376 0.054 Uiso 1 1 calc R . .
H33C H 1.3786 0.8170 0.7662 0.054 Uiso 1 1 calc R . .
C42 C 1.3898(3) 0.3194(4) 0.7859(2) 0.0414(11) Uani 1 1 d . . .
H42A H 1.3902 0.3974 0.7876 0.062 Uiso 1 1 calc R . .
H42B H 1.4071 0.2957 0.7500 0.062 Uiso 1 1 calc R . .
H42C H 1.4305 0.2912 0.8282 0.062 Uiso 1 1 calc R . .
C31 C 1.2977(3) 0.7923(3) 0.6355(2) 0.0344(9) Uani 1 1 d . . .
H31A H 1.2593 0.7530 0.5967 0.052 Uiso 1 1 calc R . .
H31B H 1.3555 0.7601 0.6518 0.052 Uiso 1 1 calc R . .
H31C H 1.3016 0.8667 0.6233 0.052 Uiso 1 1 calc R . .
C73 C 0.8124(3) 0.2690(3) 0.63654(19) 0.0338(9) Uani 1 1 d . . .
H73A H 0.8663 0.2400 0.6691 0.051 Uiso 1 1 calc R . .
H73B H 0.7699 0.2778 0.6571 0.051 Uiso 1 1 calc R . .
H73C H 0.8241 0.3383 0.6210 0.051 Uiso 1 1 calc R . .
C123 C 1.0402(3) 0.4121(4) 0.21573(18) 0.0383(10) Uani 1 1 d . . .
H12G H 1.0700 0.4715 0.2043 0.057 Uiso 1 1 calc R . .
H12H H 0.9805 0.4076 0.1832 0.057 Uiso 1 1 calc R . .
H12I H 1.0707 0.3454 0.2155 0.057 Uiso 1 1 calc R . .
C112 C 1.4184(3) 0.3592(4) 0.6235(2) 0.0474(13) Uani 1 1 d . . .
H11D H 1.3616 0.3751 0.6248 0.071 Uiso 1 1 calc R . .
H11E H 1.4626 0.3597 0.6686 0.071 Uiso 1 1 calc R . .
H11F H 1.4168 0.2887 0.6037 0.071 Uiso 1 1 calc R . .
C113 C 1.5289(2) 0.4191(5) 0.5811(2) 0.0516(14) Uani 1 1 d . . .
H11G H 1.5303 0.3459 0.5660 0.077 Uiso 1 1 calc R . .
H11H H 1.5734 0.4279 0.6257 0.077 Uiso 1 1 calc R . .
H11I H 1.5403 0.4688 0.5507 0.077 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'
O O 0.0106 0.0060 '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
O10 Dy1 O1 83.14(9) . . ?
O10 Dy1 O9 75.87(8) . . ?
O1 Dy1 O9 129.49(8) . . ?
O10 Dy1 O2 89.90(8) . . ?
O1 Dy1 O2 72.94(8) . . ?
O9 Dy1 O2 150.14(8) . . ?
O10 Dy1 O5 153.31(8) . 3_766 ?
O1 Dy1 O5 118.75(8) . 3_766 ?
O9 Dy1 O5 97.86(8) . 3_766 ?
O2 Dy1 O5 83.09(8) . 3_766 ?
O10 Dy1 O6 81.02(8) . 3_766 ?
O1 Dy1 O6 145.95(8) . 3_766 ?
O9 Dy1 O6 74.88(8) . 3_766 ?
O2 Dy1 O6 77.07(8) . 3_766 ?
O5 Dy1 O6 72.32(7) 3_766 3_766 ?
O10 Dy1 O5 135.80(8) . . ?
O1 Dy1 O5 80.52(8) . . ?
O9 Dy1 O5 83.58(8) . . ?
O2 Dy1 O5 123.23(8) . . ?
O5 Dy1 O5 67.25(8) 3_766 . ?
O6 Dy1 O5 130.57(8) 3_766 . ?
O10 Dy1 Dy1 164.92(6) . 3_766 ?
O1 Dy1 Dy1 100.66(6) . 3_766 ?
O9 Dy1 Dy1 90.75(6) . 3_766 ?
O2 Dy1 Dy1 105.18(6) . 3_766 ?
O5 Dy1 Dy1 34.11(5) 3_766 3_766 ?
O6 Dy1 Dy1 102.44(5) 3_766 3_766 ?
O5 Dy1 Dy1 33.14(5) . 3_766 ?
O2 C1 O3 120.5(3) . . ?
O2 C1 C3 127.2(3) . . ?
O3 C1 C3 112.3(3) . . ?
O1 C2 O4 111.1(3) . . ?
O1 C2 C3 124.8(3) . . ?
O4 C2 C3 124.1(3) . . ?
C4 O5 Dy1 132.8(2) . 3_766 ?
C4 O5 Dy1 114.4(2) . . ?
Dy1 O5 Dy1 112.75(8) 3_766 . ?
C2 O1 Dy1 136.5(2) . . ?
C1 O2 Dy1 133.4(2) . . ?
C1 O3 C30 122.6(3) . . ?
C2 O4 C40 128.3(3) . . ?
O5 C4 O8 108.5(3) . . ?
O5 C4 C5 125.5(3) . . ?
O8 C4 C5 126.0(3) . . ?
C6 O7 C70 121.3(3) . . ?
C4 O8 C80 126.8(2) . . ?
C6 O6 Dy1 134.2(2) . 3_766 ?
C2 C3 C1 121.0(3) . . ?
C2 C3 H3A 119.5 . . ?
C1 C3 H3A 119.5 . . ?
O6 C6 O7 121.5(3) . . ?
O6 C6 C5 126.9(3) . . ?
O7 C6 C5 111.6(3) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C7 O9 Dy1 132.9(2) . . ?
C9 O10 Dy1 133.4(2) . . ?
C7 O12 C120 122.4(3) . . ?
C9 O11 C110 122.4(3) . . ?
O9 C7 O12 119.8(3) . . ?
O9 C7 C8 126.5(3) . . ?
O12 C7 C8 113.6(3) . . ?
O10 C9 O11 118.8(3) . . ?
O10 C9 C8 126.8(3) . . ?
O11 C9 C8 114.3(3) . . ?
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 . . ?
O8 C80 C81 109.8(3) . . ?
O8 C80 C83 100.9(3) . . ?
C81 C80 C83 110.6(3) . . ?
O8 C80 C82 111.0(3) . . ?
C81 C80 C82 114.3(3) . . ?
C83 C80 C82 109.3(3) . . ?
O11 C110 C112 111.8(3) . . ?
O11 C110 C113 102.7(3) . . ?
C112 C110 C113 109.8(3) . . ?
O11 C110 C111 109.8(3) . . ?
C112 C110 C111 112.4(4) . . ?
C113 C110 C111 109.9(4) . . ?
O7 C70 C73 109.6(3) . . ?
O7 C70 C72 111.2(3) . . ?
C73 C70 C72 112.2(3) . . ?
O7 C70 C71 102.5(3) . . ?
C73 C70 C71 109.9(3) . . ?
C72 C70 C71 110.9(3) . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 H8A 118.8 . . ?
C7 C8 H8A 118.8 . . ?
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 . . ?
O3 C30 C32 109.8(3) . . ?
O3 C30 C33 103.0(3) . . ?
C32 C30 C33 110.9(3) . . ?
O3 C30 C31 111.0(3) . . ?
C32 C30 C31 112.4(3) . . ?
C33 C30 C31 109.3(3) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
O4 C40 C43 110.6(3) . . ?
O4 C40 C42 111.4(3) . . ?
C43 C40 C42 113.8(3) . . ?
O4 C40 C41 101.5(3) . . ?
C43 C40 C41 110.6(3) . . ?
C42 C40 C41 108.2(3) . . ?
O12 C120 C121 111.3(3) . . ?
O12 C120 C122 110.1(3) . . ?
C121 C120 C122 111.5(3) . . ?
O12 C120 C123 101.9(3) . . ?
C121 C120 C123 110.8(3) . . ?
C122 C120 C123 110.8(3) . . ?
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 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 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 . . ?
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 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 . . ?
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 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 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 O10 2.259(2) . ?
Dy1 O1 2.261(2) . ?
Dy1 O9 2.278(2) . ?
Dy1 O2 2.318(2) . ?
Dy1 O5 2.330(2) 3_766 ?
Dy1 O6 2.351(2) 3_766 ?
Dy1 O5 2.390(2) . ?
Dy1 Dy1 3.9309(3) 3_766 ?
C1 O2 1.250(4) . ?
C1 O3 1.348(4) . ?
C1 C3 1.406(5) . ?
C2 O1 1.257(4) . ?
C2 O4 1.361(4) . ?
C2 C3 1.395(5) . ?
O5 C4 1.301(4) . ?
O5 Dy1 2.330(2) 3_766 ?
O3 C30 1.468(4) . ?
O4 C40 1.466(4) . ?
C4 O8 1.348(4) . ?
C4 C5 1.370(4) . ?
O7 C6 1.347(4) . ?
O7 C70 1.473(4) . ?
O8 C80 1.483(4) . ?
O6 C6 1.234(4) . ?
O6 Dy1 2.351(2) 3_766 ?
C3 H3A 0.9500 . ?
C6 C5 1.423(5) . ?
C5 H5A 0.9500 . ?
O9 C7 1.252(4) . ?
O10 C9 1.260(4) . ?
O12 C7 1.349(4) . ?
O12 C120 1.476(4) . ?
O11 C9 1.357(4) . ?
O11 C110 1.458(4) . ?
C7 C8 1.394(5) . ?
C9 C8 1.389(5) . ?
C41 C40 1.531(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C80 C81 1.508(5) . ?
C80 C83 1.511(5) . ?
C80 C82 1.526(5) . ?
C110 C112 1.507(6) . ?
C110 C113 1.519(5) . ?
C110 C111 1.543(7) . ?
C70 C73 1.513(5) . ?
C70 C72 1.519(5) . ?
C70 C71 1.520(5) . ?
C8 H8A 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C30 C32 1.513(5) . ?
C30 C33 1.515(5) . ?
C30 C31 1.529(5) . ?
C121 C120 1.518(5) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C40 C43 1.512(5) . ?
C40 C42 1.517(5) . ?
C120 C122 1.521(6) . ?
C120 C123 1.523(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 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
O10 Dy1 O5 C4 17.8(3) . . . . ?
O1 Dy1 O5 C4 -52.0(2) . . . . ?
O9 Dy1 O5 C4 79.9(2) . . . . ?
O2 Dy1 O5 C4 -114.3(2) . . . . ?
O5 Dy1 O5 C4 -178.8(3) 3_766 . . . ?
O6 Dy1 O5 C4 143.6(2) 3_766 . . . ?
Dy1 Dy1 O5 C4 -178.8(3) 3_766 . . . ?
O10 Dy1 O5 Dy1 -163.41(9) . . . 3_766 ?
O1 Dy1 O5 Dy1 126.79(11) . . . 3_766 ?
O9 Dy1 O5 Dy1 -101.33(10) . . . 3_766 ?
O2 Dy1 O5 Dy1 64.49(12) . . . 3_766 ?
O5 Dy1 O5 Dy1 0.0 3_766 . . 3_766 ?
O6 Dy1 O5 Dy1 -37.56(14) 3_766 . . 3_766 ?
O4 C2 O1 Dy1 -158.1(2) . . . . ?
C3 C2 O1 Dy1 21.7(6) . . . . ?
O10 Dy1 O1 C2 69.3(3) . . . . ?
O9 Dy1 O1 C2 134.6(3) . . . . ?
O2 Dy1 O1 C2 -22.7(3) . . . . ?
O5 Dy1 O1 C2 -94.5(3) 3_766 . . . ?
O6 Dy1 O1 C2 6.6(4) 3_766 . . . ?
O5 Dy1 O1 C2 -151.9(3) . . . . ?
Dy1 Dy1 O1 C2 -125.4(3) 3_766 . . . ?
O3 C1 O2 Dy1 166.1(2) . . . . ?
C3 C1 O2 Dy1 -14.0(6) . . . . ?
O10 Dy1 O2 C1 -64.6(3) . . . . ?
O1 Dy1 O2 C1 18.2(3) . . . . ?
O9 Dy1 O2 C1 -125.1(3) . . . . ?
O5 Dy1 O2 C1 141.2(3) 3_766 . . . ?
O6 Dy1 O2 C1 -145.5(3) 3_766 . . . ?
O5 Dy1 O2 C1 84.2(3) . . . . ?
Dy1 Dy1 O2 C1 115.0(3) 3_766 . . . ?
O2 C1 O3 C30 -7.2(5) . . . . ?
C3 C1 O3 C30 173.0(3) . . . . ?
O1 C2 O4 C40 176.9(3) . . . . ?
C3 C2 O4 C40 -2.9(6) . . . . ?
Dy1 O5 C4 O8 157.79(19) 3_766 . . . ?
Dy1 O5 C4 O8 -23.7(3) . . . . ?
Dy1 O5 C4 C5 -24.3(5) 3_766 . . . ?
Dy1 O5 C4 C5 154.2(3) . . . . ?
O5 C4 O8 C80 176.5(3) . . . . ?
C5 C4 O8 C80 -1.4(5) . . . . ?
O1 C2 C3 C1 -4.4(6) . . . . ?
O4 C2 C3 C1 175.4(3) . . . . ?
O2 C1 C3 C2 1.4(6) . . . . ?
O3 C1 C3 C2 -178.8(3) . . . . ?
Dy1 O6 C6 O7 -170.8(2) 3_766 . . . ?
Dy1 O6 C6 C5 8.6(6) 3_766 . . . ?
C70 O7 C6 O6 -14.0(5) . . . . ?
C70 O7 C6 C5 166.5(3) . . . . ?
O5 C4 C5 C6 -1.6(6) . . . . ?
O8 C4 C5 C6 175.9(3) . . . . ?
O6 C6 C5 C4 9.6(6) . . . . ?
O7 C6 C5 C4 -171.0(3) . . . . ?
O10 Dy1 O9 C7 -14.8(3) . . . . ?
O1 Dy1 O9 C7 -83.3(3) . . . . ?
O2 Dy1 O9 C7 48.9(4) . . . . ?
O5 Dy1 O9 C7 138.7(3) 3_766 . . . ?
O6 Dy1 O9 C7 69.5(3) 3_766 . . . ?
O5 Dy1 O9 C7 -155.4(3) . . . . ?
Dy1 Dy1 O9 C7 172.2(3) 3_766 . . . ?
O1 Dy1 O10 C9 145.5(3) . . . . ?
O9 Dy1 O10 C9 11.8(3) . . . . ?
O2 Dy1 O10 C9 -141.7(3) . . . . ?
O5 Dy1 O10 C9 -67.4(4) 3_766 . . . ?
O6 Dy1 O10 C9 -64.8(3) 3_766 . . . ?
O5 Dy1 O10 C9 76.7(3) . . . . ?
Dy1 Dy1 O10 C9 39.8(5) 3_766 . . . ?
Dy1 O9 C7 O12 -168.5(2) . . . . ?
Dy1 O9 C7 C8 12.1(5) . . . . ?
C120 O12 C7 O9 0.0(5) . . . . ?
C120 O12 C7 C8 179.5(3) . . . . ?
Dy1 O10 C9 O11 175.4(2) . . . . ?
Dy1 O10 C9 C8 -5.8(5) . . . . ?
C110 O11 C9 O10 -3.0(5) . . . . ?
C110 O11 C9 C8 178.1(3) . . . . ?
C4 O8 C80 C81 66.4(4) . . . . ?
C4 O8 C80 C83 -176.7(3) . . . . ?
C4 O8 C80 C82 -60.9(4) . . . . ?
C9 O11 C110 C112 60.5(5) . . . . ?
C9 O11 C110 C113 178.1(4) . . . . ?
C9 O11 C110 C111 -65.0(4) . . . . ?
C6 O7 C70 C73 -56.1(4) . . . . ?
C6 O7 C70 C72 68.6(4) . . . . ?
C6 O7 C70 C71 -172.8(3) . . . . ?
O10 C9 C8 C7 -4.9(6) . . . . ?
O11 C9 C8 C7 173.9(3) . . . . ?
O9 C7 C8 C9 1.7(6) . . . . ?
O12 C7 C8 C9 -177.8(3) . . . . ?
C1 O3 C30 C32 69.1(4) . . . . ?
C1 O3 C30 C33 -172.7(3) . . . . ?
C1 O3 C30 C31 -55.8(4) . . . . ?
C2 O4 C40 C43 68.4(4) . . . . ?
C2 O4 C40 C42 -59.3(5) . . . . ?
C2 O4 C40 C41 -174.3(3) . . . . ?
C7 O12 C120 C121 -59.2(4) . . . . ?
C7 O12 C120 C122 65.0(4) . . . . ?
C7 O12 C120 C123 -177.3(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 328 37 ' '
2 0.500 0.500 1.000 328 37 ' '
