#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:50:16 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126388.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_7126388
loop_
_publ_author_name
'Evans, Peter'
'Reta, Daniel'
'Goodwin, Conrad A. P.'
'Ortu, Fabrizio'
'Chilton, Nicholas F.'
'Mills, David P.'
_publ_section_title
;
 A double-dysprosocenium single-molecule magnet bound together with
 neutral ligands.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5677
_journal_page_last               5680
_journal_paper_doi               10.1039/c9cc08945d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C48 H84 Al2 Dy2, 4(C7 H8)'
_chemical_formula_sum            'C76 H116 Al2 Dy2'
_chemical_formula_weight         1408.725
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2020-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.043(4)
_cell_angle_beta                 100.205(3)
_cell_angle_gamma                111.785(4)
_cell_formula_units_Z            1
_cell_length_a                   11.1938(3)
_cell_length_b                   12.4457(7)
_cell_length_c                   14.8073(5)
_cell_measurement_reflns_used    7795
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3280
_cell_measurement_theta_min      2.5400
_cell_volume                     1774.66(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -39.00   0.50    3.00    --    5.00 -76.00  30.00   88
  2  ω    -20.00   7.00   0.50    3.00    --    5.00 -76.00  30.00   54
  3  ω    -94.00  22.00   0.50    3.00    --   -7.40 -57.00  60.00  232
  4  ω    -10.00  17.00   0.50    3.00    --   -7.40 -76.00-150.00   54
  5  ω    -96.00 -39.00   0.50    3.00    --   -7.40 -76.00-150.00  114
  6  ω    -69.00 -19.00   0.50    3.00    --   -7.40 -57.00 -30.00  100
  7  ω    -96.00  82.00   0.50    3.00    --   -7.40 -19.00 150.00  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0598062000
_diffrn_orient_matrix_UB_12      0.0048949000
_diffrn_orient_matrix_UB_13      0.0050175000
_diffrn_orient_matrix_UB_21      -0.0305890000
_diffrn_orient_matrix_UB_22      -0.0294866000
_diffrn_orient_matrix_UB_23      -0.0510166000
_diffrn_orient_matrix_UB_31      -0.0243601000
_diffrn_orient_matrix_UB_32      -0.0579447000
_diffrn_orient_matrix_UB_33      0.0067510000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11216
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             730.357
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.6062
_refine_diff_density_min         -2.3814
_refine_diff_density_rms         0.2450
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             7.9775
_refine_ls_goodness_of_fit_ref   1.0363
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     378
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.0343
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0840P)²+52.3852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2574
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                8687
_reflns_number_total             11216
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9cc08945d2.cif
_cod_data_source_block           Dy_Cpstar_Me4Al
_cod_depositor_comments
'Adding full bibliography for 7126383--7126388.cif.'
_cod_original_cell_volume        1774.64(15)
_cod_database_code               7126388
_manchester_internal_coll_name   rdpm15
_manchester_internal_coll_client CAPG
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 3s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   08/05/17
_manchester_internal_process_user CAPG
_manchester_internal_process_date 9/05/17
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 10/05/17
_manchester_internal_refinement_user CAPG/FO
_manchester_internal_refinement_date 14/04/20
_manchester_internal_validation_user FO
_manchester_internal_validation_date 14/04/20
_manchester_internal_archive_date 14/04/20
_chemical_oxdiff_formula         (Dy(C5(CH3)5)2Al(CH3)4)2
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.80(8)
 0.20(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C33-C32
 1.52 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Me refined with riding coordinates:
 C18(H18a,H18b,H18c)
6.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38)
6.c Fitted hexagon refined as free rotating group:
 C31(C26,C27,C28,C29,C30), C33(C34,C35,C36,C37,C38)
6.d Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C19(H19a,H19b,H19c),
 C20(H20a,H20b,H20c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C32(H32a,H32b,H32c), C22(H22a,H22b,H22c), C21(H21a,H21b,H21c)
;
_olex2_exptl_crystal_mounting_method 'in fomblin oil on micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.674
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
Al1 Al 0.7111(3) 0.3918(3) 0.4746(2) 0.0309(7) Uani 1.000000 . U
C21 C 0.7419(11) 0.5628(10) 0.5575(8) 0.035(2) Uani 1.000000 . U
H21a H 0.715(7) 0.603(3) 0.5159(9) 0.052(4) Uiso 1.000000 GR .
H21b H 0.689(6) 0.5550(11) 0.602(4) 0.052(4) Uiso 1.000000 GR .
H21c H 0.8357(15) 0.610(2) 0.593(4) 0.052(4) Uiso 1.000000 GR .
C22 C 0.5082(10) 0.3146(10) 0.4090(8) 0.035(2) Uani 1.000000 . U
H22a H 0.4622(11) 0.314(6) 0.4579(8) 0.052(4) Uiso 1.000000 GR .
H22b H 0.4878(13) 0.362(4) 0.371(5) 0.052(4) Uiso 1.000000 GR .
H22c H 0.4792(16) 0.232(3) 0.367(4) 0.052(4) Uiso 1.000000 GR .
C23 C 0.7573(12) 0.3078(11) 0.5629(9) 0.041(3) Uani 1.000000 . U
H23a H 0.850(3) 0.354(4) 0.601(5) 0.062(4) Uiso 1.000000 GR .
H23b H 0.702(6) 0.301(7) 0.606(4) 0.062(4) Uiso 1.000000 GR .
H23c H 0.743(9) 0.227(3) 0.5252(9) 0.062(4) Uiso 1.000000 GR .
C24 C 0.8087(12) 0.4010(13) 0.3753(9) 0.049(3) Uani 1.000000 . U
H24a H 0.760(5) 0.414(9) 0.322(3) 0.074(5) Uiso 1.000000 GR .
H24b H 0.897(4) 0.468(5) 0.404(2) 0.074(5) Uiso 1.000000 GR .
H24c H 0.816(8) 0.325(3) 0.352(5) 0.074(5) Uiso 1.000000 GR .
C1 C 0.7705(13) 0.6861(11) 0.8010(8) 0.044(3) Uani 1.000000 . U
C2 C 0.7003(12) 0.7613(13) 0.8199(8) 0.045(3) Uani 1.000000 . U
C3 C 0.7866(12) 0.8831(12) 0.8444(8) 0.039(3) Uani 1.000000 . U
C4 C 0.9148(11) 0.8891(11) 0.8430(8) 0.035(2) Uani 1.000000 . U
C5 C 0.9035(11) 0.7680(11) 0.8134(8) 0.036(2) Uani 1.000000 . U
C6 C 0.712(2) 0.5501(13) 0.7813(10) 0.075(5) Uani 1.000000 . U
H6a H 0.729(12) 0.5347(13) 0.8417(14) 0.113(8) Uiso 1.000000 GR .
H6b H 0.617(2) 0.514(2) 0.751(8) 0.113(8) Uiso 1.000000 GR .
H6c H 0.754(9) 0.514(2) 0.739(7) 0.113(8) Uiso 1.000000 GR .
C7 C 0.5549(14) 0.7113(19) 0.8267(11) 0.076(5) Uani 1.000000 . U
H7a H 0.509(4) 0.624(3) 0.792(8) 0.114(8) Uiso 1.000000 GR .
H7b H 0.5571(14) 0.727(11) 0.8939(12) 0.114(8) Uiso 1.000000 GR .
H7c H 0.508(4) 0.752(8) 0.799(8) 0.114(8) Uiso 1.000000 GR .
C8 C 0.7566(15) 0.9885(15) 0.8810(10) 0.060(4) Uani 1.000000 . U
H8a H 0.747(10) 0.995(6) 0.945(3) 0.090(6) Uiso 1.000000 GR .
H8b H 0.829(5) 1.0626(19) 0.884(7) 0.090(6) Uiso 1.000000 GR .
H8c H 0.675(6) 0.977(5) 0.838(4) 0.090(6) Uiso 1.000000 GR .
C9 C 1.0466(12) 1.0058(12) 0.8805(9) 0.047(3) Uani 1.000000 . U
H9a H 1.075(5) 1.035(5) 0.9504(9) 0.071(4) Uiso 1.000000 GR .
H9b H 1.114(3) 0.988(2) 0.857(5) 0.071(4) Uiso 1.000000 GR .
H9c H 1.033(3) 1.068(3) 0.858(5) 0.071(4) Uiso 1.000000 GR .
C10 C 1.0178(15) 0.7333(14) 0.8083(10) 0.056(4) Uani 1.000000 . U
H10a H 1.067(6) 0.772(7) 0.769(6) 0.085(5) Uiso 1.000000 GR .
H10b H 1.077(6) 0.760(8) 0.8728(12) 0.085(5) Uiso 1.000000 GR .
H10c H 0.9826(17) 0.6457(16) 0.779(7) 0.085(5) Uiso 1.000000 GR .
C11 C 0.7542(11) 0.8211(10) 0.4895(8) 0.034(2) Uani 1.000000 . U
C12 C 0.7346(11) 0.9152(12) 0.5490(8) 0.039(3) Uani 1.000000 . U
C13 C 0.8569(12) 0.9949(11) 0.6292(9) 0.043(3) Uani 1.000000 . U
C14 C 0.9510(11) 0.9463(11) 0.6140(9) 0.039(3) Uani 1.000000 . U
C15 C 0.8868(12) 0.8396(11) 0.5271(9) 0.039(3) Uani 1.000000 . U
C16 C 0.6526(13) 0.7273(12) 0.3929(9) 0.048(3) Uani 1.000000 . U
H16a H 0.5631(15) 0.714(6) 0.395(3) 0.072(5) Uiso 1.000000 GR .
H16b H 0.671(6) 0.758(4) 0.3407(11) 0.072(5) Uiso 1.000000 GR .
H16c H 0.660(7) 0.651(3) 0.382(3) 0.072(5) Uiso 1.000000 GR .
C17 C 0.6112(11) 0.9416(12) 0.5341(10) 0.046(3) Uani 1.000000 . U
H17a H 0.629(3) 1.011(5) 0.512(6) 0.070(5) Uiso 1.000000 GR .
H17b H 0.536(2) 0.871(3) 0.486(5) 0.070(5) Uiso 1.000000 GR .
H17c H 0.591(5) 0.960(8) 0.5946(17) 0.070(5) Uiso 1.000000 GR .
C18 C 0.8782(13) 1.1112(11) 0.7003(9) 0.045(3) Uani 1.000000 . U
H18a H 0.7947(13) 1.1181(11) 0.6925(9) 0.068(4) Uiso 1.000000 R .
H18b H 0.9104(13) 1.1121(11) 0.7652(9) 0.068(4) Uiso 1.000000 R .
H18c H 0.9435(13) 1.1790(11) 0.6895(9) 0.068(4) Uiso 1.000000 R .
C19 C 1.0979(11) 1.0061(14) 0.6638(10) 0.052(3) Uani 1.000000 . U
H19a H 1.1222(19) 0.952(4) 0.691(6) 0.078(5) Uiso 1.000000 GR .
H19b H 1.1459(11) 1.024(8) 0.6176(18) 0.078(5) Uiso 1.000000 GR .
H19c H 1.1206(18) 1.081(5) 0.715(5) 0.078(5) Uiso 1.000000 GR .
C20 C 0.9587(14) 0.7725(13) 0.4829(10) 0.052(3) Uani 1.000000 . U
H20a H 1.016(7) 0.820(4) 0.452(6) 0.078(5) Uiso 1.000000 GR .
H20b H 1.013(7) 0.759(8) 0.5328(14) 0.078(5) Uiso 1.000000 GR .
H20c H 0.8944(14) 0.695(4) 0.435(5) 0.078(5) Uiso 1.000000 GR .
C25 C 0.364(2) 0.3355(18) 0.9003(15) 0.102(8) Uani 1.000000 . U
H25a H 0.337(3) 0.252(5) 0.860(9) 0.153(11) Uiso 1.000000 GR .
H25b H 0.430(7) 0.391(10) 0.880(11) 0.153(11) Uiso 1.000000 GR .
H25c H 0.402(10) 0.346(14) 0.967(3) 0.153(11) Uiso 1.000000 GR .
C31 C 0.1642(11) 0.3365(8) 0.9523(6) 0.064(4) Uani 1.000000 . U
H31 H 0.1857(11) 0.3014(8) 0.9978(6) 0.077(5) Uiso 1.000000 R .
C26 C 0.2429(9) 0.3626(9) 0.8907(7) 0.054(4) Uani 1.000000 G U
C27 C 0.2108(9) 0.4150(9) 0.8228(6) 0.059(4) Uani 1.000000 G U
H27 H 0.2635(9) 0.4325(9) 0.7815(6) 0.071(4) Uiso 1.000000 R .
C28 C 0.1000(10) 0.4414(10) 0.8165(7) 0.068(4) Uani 1.000000 G U
H28 H 0.0785(10) 0.4765(10) 0.7710(7) 0.082(5) Uiso 1.000000 R .
C29 C 0.0212(9) 0.4153(10) 0.8781(8) 0.069(4) Uani 1.000000 G U
H29 H -0.0529(9) 0.4329(10) 0.8739(8) 0.082(5) Uiso 1.000000 R .
C30 C 0.0533(10) 0.3628(9) 0.9461(7) 0.070(5) Uani 1.000000 G U
H30 H 0.0007(10) 0.3454(9) 0.9873(7) 0.083(5) Uiso 1.000000 R .
C32 C 0.677(3) 0.298(2) 0.9993(16) 0.140(10) Uani 1.000000 D U
H32a H 0.629(4) 0.336(13) 1.032(9) 0.210(14) Uiso 1.000000 GR .
H32b H 0.723(17) 0.270(4) 1.043(8) 0.210(14) Uiso 1.000000 GR .
H32c H 0.742(14) 0.356(10) 0.980(2) 0.210(14) Uiso 1.000000 GR .
C33 C 0.5812(11) 0.1911(10) 0.9117(7) 0.076(4) Uani 1.000000 D U
C34 C 0.4835(12) 0.0823(11) 0.9118(7) 0.075(4) Uani 1.000000 G U
H34 H 0.4713(12) 0.0729(11) 0.9704(7) 0.089(5) Uiso 1.000000 R .
C35 C 0.4041(11) -0.0125(9) 0.8243(9) 0.095(6) Uani 1.000000 G U
H35 H 0.3388(11) -0.0853(9) 0.8243(9) 0.114(7) Uiso 1.000000 R .
C36 C 0.4224(12) 0.0016(10) 0.7367(7) 0.089(5) Uani 1.000000 G U
H36 H 0.3692(12) -0.0619(10) 0.6781(7) 0.106(6) Uiso 1.000000 R .
C37 C 0.5200(13) 0.1104(12) 0.7366(7) 0.090(5) Uani 1.000000 G U
H37 H 0.5322(13) 0.1198(12) 0.6780(7) 0.108(6) Uiso 1.000000 R .
C38 C 0.5994(11) 0.2051(10) 0.8241(9) 0.086(5) Uani 1.000000 G U
H38 H 0.6648(11) 0.2780(10) 0.8240(9) 0.103(6) Uiso 1.000000 R .
Dy1 Dy 0.76370(13) 0.78384(13) 0.65804(11) 0.0347(8) Uani 1.000000 . U
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.06440 0.05171 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -0.09334 4.42894 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -2 16 0.0355
9 -8 15 0.0381
-6 15 -15 0.0436
10 -4 13 0.0396
-8 7 -16 0.0171
10 7 -16 0.0611
10 -16 -4 0.1037
-1 -16 10 0.0559
5 13 -13 0.0643
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
C22 Al1 C21 100.5(4) . . ?
C23 Al1 C21 108.3(5) . . ?
C23 Al1 C22 111.3(5) . . ?
C24 Al1 C21 111.5(5) . . ?
C24 Al1 C22 110.2(5) . . ?
C24 Al1 C23 114.2(5) . . ?
Dy1 H21a C21 91.7(3) . . ?
Dy1 H21b C21 89.6(4) . . ?
Dy1 H21c C21 84.4(3) . . ?
Dy1 H22a C22 95.1(3) 2_666 . ?
Dy1 H22b C22 85.4(5) 2_666 . ?
Dy1 H22c C22 85.6(5) 2_666 . ?
C5 C1 C2 105.6(10) . . ?
C6 C1 C2 125.4(14) . . ?
C6 C1 C5 128.8(14) . . ?
Dy1 C1 C2 73.5(6) . . ?
Dy1 C1 C5 72.7(6) . . ?
Dy1 C1 C6 122.7(8) . . ?
C3 C2 C1 110.3(11) . . ?
C7 C2 C1 123.4(13) . . ?
C7 C2 C3 125.7(14) . . ?
Dy1 C2 C1 75.3(6) . . ?
Dy1 C2 C3 74.8(7) . . ?
Dy1 C2 C7 124.2(8) . . ?
C4 C3 C2 107.1(11) . . ?
C8 C3 C2 126.2(12) . . ?
C8 C3 C4 126.0(12) . . ?
Dy1 C3 C2 75.3(7) . . ?
Dy1 C3 C4 74.4(6) . . ?
Dy1 C3 C8 123.4(8) . . ?
C5 C4 C3 108.4(10) . . ?
C9 C4 C3 125.8(11) . . ?
C9 C4 C5 125.2(10) . . ?
Dy1 C4 C3 74.7(6) . . ?
Dy1 C4 C5 73.8(6) . . ?
Dy1 C4 C9 124.1(7) . . ?
C4 C5 C1 108.5(10) . . ?
C10 C5 C1 125.4(12) . . ?
C10 C5 C4 125.8(11) . . ?
Dy1 C5 C1 76.7(6) . . ?
Dy1 C5 C4 75.2(6) . . ?
Dy1 C5 C10 120.2(8) . . ?
C15 C11 C12 108.1(10) . . ?
C16 C11 C12 124.2(10) . . ?
C16 C11 C15 127.1(11) . . ?
Dy1 C11 C12 73.9(6) . . ?
Dy1 C11 C15 75.2(6) . . ?
Dy1 C11 C16 123.5(7) . . ?
C13 C12 C11 109.5(10) . . ?
C17 C12 C11 128.2(11) . . ?
C17 C12 C13 122.2(11) . . ?
Dy1 C12 C11 75.2(6) . . ?
Dy1 C12 C13 73.7(6) . . ?
Dy1 C12 C17 120.5(7) . . ?
C14 C13 C12 105.6(11) . . ?
C18 C13 C12 124.5(11) . . ?
C18 C13 C14 129.3(11) . . ?
Dy1 C13 C12 74.1(6) . . ?
Dy1 C13 C14 74.6(6) . . ?
Dy1 C13 C18 123.2(8) . . ?
C15 C14 C13 108.3(10) . . ?
C19 C14 C13 127.2(12) . . ?
C19 C14 C15 123.3(11) . . ?
Dy1 C14 C13 73.9(6) . . ?
Dy1 C14 C15 75.2(6) . . ?
Dy1 C14 C19 126.8(7) . . ?
C14 C15 C11 108.4(10) . . ?
C20 C15 C11 127.9(12) . . ?
C20 C15 C14 123.4(11) . . ?
Dy1 C15 C11 74.1(6) . . ?
Dy1 C15 C14 73.1(6) . . ?
Dy1 C15 C20 123.6(8) . . ?
C30 C31 C26 120.0 . . ?
C31 C26 C25 118.9(12) . . ?
C27 C26 C25 121.0(12) . . ?
C27 C26 C31 120.0 . . ?
C28 C27 C26 120.0 . . ?
C29 C28 C27 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C34 C33 C32 125.9 . . ?
C38 C33 C32 114.0 . . ?
C38 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C36 C35 C34 120.0 . . ?
C37 C36 C35 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C33 120.0 . . ?
C2 Dy1 C1 31.1(4) . . ?
C3 Dy1 C1 51.1(4) . . ?
C3 Dy1 C2 29.9(4) . . ?
C4 Dy1 C1 50.7(3) . . ?
C4 Dy1 C2 49.8(3) . . ?
C4 Dy1 C3 30.9(3) . . ?
C5 Dy1 C1 30.6(4) . . ?
C5 Dy1 C2 50.6(3) . . ?
C5 Dy1 C3 51.3(3) . . ?
C5 Dy1 C4 31.0(3) . . ?
C11 Dy1 C1 164.0(4) . . ?
C11 Dy1 C2 160.6(4) . . ?
C11 Dy1 C3 144.9(4) . . ?
C11 Dy1 C4 139.9(3) . . ?
C11 Dy1 C5 148.3(3) . . ?
C12 Dy1 C1 164.6(4) . . ?
C12 Dy1 C2 133.6(4) . . ?
C12 Dy1 C3 114.6(4) . . ?
C12 Dy1 C4 121.4(4) . . ?
C12 Dy1 C5 149.0(4) . . ?
C12 Dy1 C11 30.8(4) . . ?
C13 Dy1 C1 141.3(4) . . ?
C13 Dy1 C2 122.6(4) . . ?
C13 Dy1 C3 94.3(4) . . ?
C13 Dy1 C4 90.9(4) . . ?
C13 Dy1 C5 116.8(4) . . ?
C13 Dy1 C11 52.6(4) . . ?
C13 Dy1 C12 32.2(4) . . ?
C14 Dy1 C1 132.9(4) . . ?
C14 Dy1 C2 136.3(4) . . ?
C14 Dy1 C3 107.3(4) . . ?
C14 Dy1 C4 88.7(3) . . ?
C14 Dy1 C5 102.3(3) . . ?
C14 Dy1 C11 51.9(3) . . ?
C14 Dy1 C12 51.7(3) . . ?
C14 Dy1 C13 31.5(4) . . ?
C15 Dy1 C1 142.6(4) . . ?
C15 Dy1 C2 166.0(4) . . ?
C15 Dy1 C3 138.9(4) . . ?
C15 Dy1 C4 116.2(4) . . ?
C15 Dy1 C5 117.7(3) . . ?
C15 Dy1 C11 30.6(3) . . ?
C15 Dy1 C12 50.9(3) . . ?
C15 Dy1 C13 52.2(4) . . ?
C15 Dy1 C14 31.7(4) . . ?
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
Al1 C21 2.048(12) . ?
Al1 C22 2.042(10) . ?
Al1 C23 1.974(10) . ?
Al1 C24 1.981(12) . ?
C1 C2 1.438(19) . ?
C1 C5 1.406(17) . ?
C1 C6 1.500(18) . ?
C1 Dy1 2.689(11) . ?
C2 C3 1.372(18) . ?
C2 C7 1.544(17) . ?
C2 Dy1 2.665(11) . ?
C3 C4 1.414(15) . ?
C3 C8 1.474(18) . ?
C3 Dy1 2.659(11) . ?
C4 C5 1.413(16) . ?
C4 C9 1.524(16) . ?
C4 Dy1 2.655(11) . ?
C5 C10 1.502(16) . ?
C5 Dy1 2.637(10) . ?
C11 C12 1.399(17) . ?
C11 C15 1.398(15) . ?
C11 C16 1.527(16) . ?
C11 Dy1 2.638(10) . ?
C12 C13 1.453(17) . ?
C12 C17 1.527(15) . ?
C12 Dy1 2.621(11) . ?
C13 C14 1.420(16) . ?
C13 C18 1.474(18) . ?
C13 Dy1 2.615(11) . ?
C14 C15 1.439(18) . ?
C14 C19 1.482(15) . ?
C14 Dy1 2.624(11) . ?
C15 C20 1.481(16) . ?
C15 Dy1 2.652(11) . ?
C25 C26 1.505(17) . ?
C31 C26 1.3900 . ?
C31 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C32 C33 1.486(16) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
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
C1 C2 C3 C4 -0.6(10) . . . . ?
C1 C2 C3 C8 -171.5(9) . . . . ?
C1 C2 C3 Dy1 67.6(8) . . . . ?
C1 C5 C4 C3 -2.9(10) . . . . ?
C1 C5 C4 C9 169.2(8) . . . . ?
C1 C5 C4 Dy1 -70.2(8) . . . . ?
C2 C3 C4 C5 2.1(10) . . . . ?
C2 C3 C4 C9 -169.9(8) . . . . ?
C2 C3 C4 Dy1 68.9(8) . . . . ?
C3 C4 C5 C10 -175.9(9) . . . . ?
C3 C4 C5 Dy1 67.3(8) . . . . ?
C11 C12 C13 C14 1.2(10) . . . . ?
C11 C12 C13 C18 173.0(9) . . . . ?
C11 C12 C13 Dy1 -67.3(8) . . . . ?
C11 C15 C14 C13 -0.8(10) . . . . ?
C11 C15 C14 C19 -169.1(8) . . . . ?
C11 C15 C14 Dy1 66.3(8) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C12 C13 C14 C19 167.5(8) . . . . ?
C12 C13 C14 Dy1 -68.2(8) . . . . ?
C13 C14 C15 C20 173.4(9) . . . . ?
C13 C14 C15 Dy1 -67.1(8) . . . . ?
C25 C26 C31 C30 178.8(9) . . . . ?
C25 C26 C27 C28 -178.8(9) . . . . ?
C31 C26 C27 C28 -0.0(8) . . . . ?
C31 C30 C29 C28 0.0(8) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C32 C33 C34 C35 -177.0(15) . . . . ?
C32 C33 C38 C37 177.4(13) . . . . ?
C33 C34 C35 C36 -0.0(10) . . . . ?
C33 C38 C37 C36 0.0(10) . . . . ?
C34 C35 C36 C37 0.0(10) . . . . ?
C35 C36 C37 C38 -0.0(10) . . . . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C33 C32 1 1.5200 0.0200 0.0337
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C32 0.0100
C33 0.0100
C34 0.0100
C35 0.0100
C36 0.0100
C37 0.0100
C38 0.0100
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(8)
2 0.20(8)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.9825 -1.7631 15.9617 0.7881 -0.3958 0.5018
9.0729 -7.5228 14.9567 -0.5044 -0.8187 0.3159
-6.0440 14.5617 -14.9753 0.3576 0.5195 -0.7976
10.0787 -3.5581 12.9537 -0.5552 -0.8642 0.0481
-8.0760 6.5110 -15.9520 0.4348 0.8689 -0.2882
9.9884 6.7386 -15.9707 -0.6445 0.3105 -0.7416
9.9778 -15.9732 -3.9610 -0.6948 0.3679 0.6558
-1.0042 -15.7720 10.0021 0.0330 -0.0145 1.0059
4.9984 12.7492 -12.9892 -0.3017 0.1338 -0.9482
