#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:04:57 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/85/7718536.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_7718536
loop_
_publ_author_name
'Parmar, Vijay S.'
'Gransbury, Gemma K.'
'Corner, Sophie C.'
'Chou, Wei-Hao'
'Hill, Stephen'
'Winpenny, Richard E. P.'
'Chilton, Nicholas F.'
'Mills, David P.'
_publ_section_title
;
 Direct characterisation of mJ = ±15/2
 ground state in octahedral Dy(III) single-molecule magnets.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7616
_journal_page_last               7620
_journal_paper_doi               10.1039/d5dt00862j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C84 H90 Cl Dy0.05 O5 Y0.95'
_chemical_formula_sum            'C84 H90 Cl Dy0.05 O5 Y0.95'
_chemical_formula_weight         1307.59
_chemical_name_systematic        '[5%Dy@Y(PH*O)2(THF)3Cl]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-28 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                118.073(2)
_cell_angle_beta                 96.087(2)
_cell_angle_gamma                93.434(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6646(3)
_cell_length_b                   18.2180(5)
_cell_length_c                   18.4204(4)
_cell_measurement_reflns_used    25720
_cell_measurement_temperature    100.02(13)
_cell_measurement_theta_max      75.5810
_cell_measurement_theta_min      2.7280
_cell_volume                     3991.66(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  -3.00   1.00    1.00    --    5.00 -57.00 120.00   26
  2  ω    -82.00   3.00   1.00    1.00    --  -43.98  76.00 -30.00   85
  3  ω    -76.00  37.00   1.00    1.00    --  -43.98  57.00-180.00  113
  4  ω      9.00  44.00   1.00    1.00    --  -43.98  76.00 -30.00   35
  5  ω    -76.00   6.00   1.00    1.00    --  -46.22  57.00 -90.00   82
  6  ω    -85.00  13.00   1.00    1.00    --  -46.22  38.00-180.00   98
  7  ω    -85.00  12.00   1.00    1.00    --  -46.22  76.00  60.00   97
  8  ω    -99.00 -18.00   1.00    2.00    -- -107.20 -19.00-120.00   81
  9  ω   -197.00-132.00   1.00    2.00    -- -107.20 -76.00  30.00   65
 10  ω   -126.00 -99.00   1.00    2.00    -- -107.20  76.00 120.00   27
 11  ω    -68.00 -36.00   1.00    2.00    -- -107.20  76.00 -90.00   32
 12  ω   -136.00 -31.00   1.00    2.00    -- -107.20  76.00  60.00  105
 13  ω   -118.00 -82.00   1.00    2.00    -- -107.20  76.00 -30.00   36
 14  ω   -128.00 -88.00   1.00    2.00    -- -107.20  76.00-120.00   40
 15  ω    -56.00 -18.00   1.00    2.00    -- -107.20  76.00 150.00   38
 16  ω   -122.00 -63.00   1.00    2.00    -- -107.20  76.00 150.00   59
 17  ω   -117.00 -18.00   1.00    2.00    -- -107.20   0.00-180.00   99
 18  ω   -148.00 -18.00   1.00    2.00    -- -107.20  76.00  30.00  130
 19  ω   -166.00-127.00   1.00    2.00    -- -107.20   0.00-180.00   39
 20  ω    -74.00 -20.00   1.00    2.00    -- -107.20  76.00-120.00   54
 21  ω   -147.00 -18.00   1.00    2.00    -- -107.20  76.00-150.00  129
 22  ω   -124.00 -88.00   1.00    2.00    -- -107.20  76.00 -90.00   36
 23  ω    -68.00 -43.00   1.00    2.00    -- -107.20  76.00 120.00   25
 24  ω   -117.00 -89.00   1.00    2.00    -- -107.20  76.00  90.00   28
 25  ω   -182.00 -18.00   1.00    2.00    -- -107.20  19.00 150.00  164
;
_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      -0.0592206000
_diffrn_orient_matrix_UB_12      -0.0641861000
_diffrn_orient_matrix_UB_13      -0.0851435000
_diffrn_orient_matrix_UB_21      -0.0647372000
_diffrn_orient_matrix_UB_22      -0.0344066000
_diffrn_orient_matrix_UB_23      0.0434811000
_diffrn_orient_matrix_UB_31      -0.0732232000
_diffrn_orient_matrix_UB_32      0.0634631000
_diffrn_orient_matrix_UB_33      0.0076085000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45707
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.828
_diffrn_reflns_theta_min         2.751
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1383
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         15922
_refine_ls_number_restraints     909
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0402P)²+1.9442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14793
_reflns_number_total             15922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00862j2.cif
_cod_data_source_block           rdpm266
_cod_depositor_comments
'Adding full bibliography for 7718533--7718536.cif.'
_cod_database_code               7718536
_manchester_internal_diff_code   rdpm266
_manchester_internal_coll_user   VP
_manchester_internal_coll_date   03/02/21
_manchester_internal_process_date 26/06/24
_manchester_internal_process_user SCC
_manchester_internal_solution_date 26/06/24
_manchester_internal_solution_user SCC
_manchester_internal_refinement_date 26/06/24
_manchester_internal_refinement_user SCC
_manchester_internal_validation_date 26/06/24
_manchester_internal_validation_user SCC
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C84H90ClDy0.05O5Y0.95
_chemical_oxdiff_usercomment     119_VP
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Y1, Dy1}
3. Restrained distances
 C59A-C58A \\sim C59-C57 \\sim C59A-C57A \\sim C58-C57 \\sim C58A-C57A \\sim
C59-C58
 with sigma of 0.02
 C57A-C56 \\sim C57-C56 \\sim C59A-C56 \\sim C59-C56 \\sim C58-C56 \\sim
C58A-C56
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C56 \\sim C57 \\sim C57A \\sim C58 \\sim C58A \\sim C59 \\sim C59A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Y1) = Uanis(Dy1)
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. Others
 Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=
 Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(1)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(1)
 Fixed Sof: Dy1(0.05) Y1(0.95)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C24(H24), C43(H43), C60(H60)
7.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39),
 C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52),
  C53(H53), C54(H54), C55(H55), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
7.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C57(H57A,H57B,
 H57C), C57A(H57D,H57E,H57F), C58(H58A,H58B,H58C), C58A(H58D,H58E,H58F),
 C59(H59A,H59B,H59C), C59A(H59D,H59E,H59F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.824
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.28336(2) 0.21679(2) 0.61317(2) 0.02243(5) Uani 0.05 1 d . U P A 2
Y1 Y 0.28336(2) 0.21679(2) 0.61317(2) 0.02243(5) Uani 0.95 1 d . U P A 1
Cl1 Cl 0.18267(3) 0.07450(3) 0.58039(3) 0.04034(11) Uani 1 1 d . U . . .
O1 O 0.34962(7) 0.34399(6) 0.68593(7) 0.0243(2) Uani 1 1 d . U . . .
O2 O 0.31520(8) 0.16788(7) 0.49018(6) 0.0247(2) Uani 1 1 d . U . . .
O3 O 0.42365(9) 0.16418(7) 0.64836(8) 0.0327(3) Uani 1 1 d . U . . .
O4 O 0.23150(9) 0.24571(7) 0.74389(7) 0.0333(3) Uani 1 1 d . U . . .
O5 O 0.13912(8) 0.25180(8) 0.56557(7) 0.0297(2) Uani 1 1 d . U . . .
C1 C 0.38412(11) 0.42563(9) 0.72789(9) 0.0230(3) Uani 1 1 d . U . . .
C2 C 0.32020(11) 0.48817(10) 0.75036(9) 0.0236(3) Uani 1 1 d . U . . .
C3 C 0.35882(11) 0.57256(10) 0.78860(10) 0.0250(3) Uani 1 1 d . U . . .
H3 H 0.314051 0.613378 0.801687 0.030 Uiso 1 1 calc R . . . .
C4 C 0.46052(11) 0.59959(10) 0.80849(10) 0.0251(3) Uani 1 1 d . U . . .
C5 C 0.52276(11) 0.53712(10) 0.78978(10) 0.0259(3) Uani 1 1 d . U . . .
H5 H 0.592412 0.553391 0.803821 0.031 Uiso 1 1 calc R . . . .
C6 C 0.48783(11) 0.45237(10) 0.75166(9) 0.0243(3) Uani 1 1 d . U . . .
C7 C 0.20846(11) 0.46482(10) 0.74040(10) 0.0246(3) Uani 1 1 d . U . . .
H7 H 0.191538 0.406316 0.693287 0.030 Uiso 1 1 calc R . . . .
C8 C 0.17838(11) 0.46442(9) 0.81792(10) 0.0248(3) Uani 1 1 d . U . . .
C9 C 0.23965(12) 0.50298(11) 0.89478(10) 0.0309(3) Uani 1 1 d . U . . .
H9 H 0.304275 0.528670 0.899486 0.037 Uiso 1 1 calc R . . . .
C10 C 0.20800(14) 0.50457(12) 0.96472(11) 0.0361(4) Uani 1 1 d . U . . .
H10 H 0.251000 0.531221 1.016526 0.043 Uiso 1 1 calc R . . . .
C11 C 0.11392(14) 0.46741(11) 0.95922(11) 0.0356(4) Uani 1 1 d . U . . .
H11 H 0.092310 0.468128 1.006873 0.043 Uiso 1 1 calc R . . . .
C12 C 0.05170(13) 0.42913(11) 0.88308(11) 0.0340(4) Uani 1 1 d . U . . .
H12 H -0.013118 0.404024 0.878794 0.041 Uiso 1 1 calc R . . . .
C13 C 0.08362(12) 0.42734(10) 0.81327(11) 0.0301(3) Uani 1 1 d . U . . .
H13 H 0.040469 0.400523 0.761541 0.036 Uiso 1 1 calc R . . . .
C14 C 0.14815(11) 0.52099(10) 0.71743(10) 0.0267(3) Uani 1 1 d . U . . .
C15 C 0.10498(13) 0.58624(12) 0.77548(12) 0.0359(4) Uani 1 1 d . U . . .
H15 H 0.112251 0.596465 0.831440 0.043 Uiso 1 1 calc R . . . .
C16 C 0.05118(15) 0.63700(14) 0.75317(14) 0.0452(5) Uani 1 1 d . U . . .
H16 H 0.022630 0.681626 0.793935 0.054 Uiso 1 1 calc R . . . .
C17 C 0.03924(14) 0.62270(14) 0.67218(14) 0.0445(5) Uani 1 1 d . U . . .
H17 H 0.001717 0.656741 0.656700 0.053 Uiso 1 1 calc R . . . .
C18 C 0.08229(14) 0.55842(13) 0.61368(13) 0.0412(4) Uani 1 1 d . U . . .
H18 H 0.074807 0.548547 0.557833 0.049 Uiso 1 1 calc R . . . .
C19 C 0.13653(12) 0.50811(12) 0.63612(11) 0.0330(4) Uani 1 1 d . U . . .
H19 H 0.166076 0.464299 0.595366 0.040 Uiso 1 1 calc R . . . .
C20 C 0.50535(12) 0.69140(10) 0.84657(10) 0.0290(3) Uani 1 1 d . U . . .
C21 C 0.42585(14) 0.75096(11) 0.86788(12) 0.0378(4) Uani 1 1 d . U . . .
H21A H 0.457667 0.808952 0.893400 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.387748 0.744181 0.906976 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.381234 0.737881 0.816922 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.56242(14) 0.70105(12) 0.78366(12) 0.0381(4) Uani 1 1 d . U . . .
H22A H 0.516599 0.686277 0.732795 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.614247 0.663788 0.770267 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.592899 0.759272 0.807698 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.57772(14) 0.71715(11) 0.92682(11) 0.0357(4) Uani 1 1 d . U . . .
H23A H 0.607794 0.775240 0.949171 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.629824 0.680152 0.914449 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.541658 0.712452 0.967989 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.55954(11) 0.38783(10) 0.73877(10) 0.0255(3) Uani 1 1 d . U . . .
H24 H 0.530442 0.335569 0.686634 0.031 Uiso 1 1 calc R . . . .
C25 C 0.66111(11) 0.41404(10) 0.72486(10) 0.0263(3) Uani 1 1 d . U . . .
C26 C 0.73716(12) 0.46297(11) 0.79094(11) 0.0309(3) Uani 1 1 d . U . . .
H26 H 0.726652 0.479499 0.846427 0.037 Uiso 1 1 calc R . . . .
C27 C 0.82787(12) 0.48767(11) 0.77635(12) 0.0364(4) Uani 1 1 d . U . . .
H27 H 0.878785 0.520984 0.821893 0.044 Uiso 1 1 calc R . . . .
C28 C 0.84470(13) 0.46402(12) 0.69569(13) 0.0380(4) Uani 1 1 d . U . . .
H28 H 0.906510 0.481516 0.685840 0.046 Uiso 1 1 calc R . . . .
C29 C 0.77034(13) 0.41465(12) 0.62978(12) 0.0373(4) Uani 1 1 d . U . . .
H29 H 0.781244 0.397590 0.574292 0.045 Uiso 1 1 calc R . . . .
C30 C 0.67993(12) 0.39007(11) 0.64469(11) 0.0318(3) Uani 1 1 d . U . . .
H30 H 0.629650 0.355973 0.598878 0.038 Uiso 1 1 calc R . . . .
C31 C 0.57019(11) 0.36469(10) 0.80859(10) 0.0267(3) Uani 1 1 d . U . . .
C32 C 0.52683(12) 0.40407(11) 0.88032(11) 0.0311(3) Uani 1 1 d . U . . .
H32 H 0.487559 0.447550 0.887204 0.037 Uiso 1 1 calc R . . . .
C33 C 0.54031(14) 0.38051(12) 0.94219(11) 0.0368(4) Uani 1 1 d . U . . .
H33 H 0.509423 0.407426 0.990434 0.044 Uiso 1 1 calc R . . . .
C34 C 0.59830(14) 0.31830(12) 0.93375(12) 0.0390(4) Uani 1 1 d . U . . .
H34 H 0.607726 0.302457 0.976065 0.047 Uiso 1 1 calc R . . . .
C35 C 0.64259(14) 0.27921(12) 0.86306(13) 0.0398(4) Uani 1 1 d . U . . .
H35 H 0.683125 0.236709 0.857048 0.048 Uiso 1 1 calc R . . . .
C36 C 0.62811(13) 0.30172(11) 0.80123(12) 0.0336(4) Uani 1 1 d . U . . .
H36 H 0.658204 0.273763 0.752684 0.040 Uiso 1 1 calc R . . . .
C37 C 0.33418(11) 0.12774(10) 0.41179(10) 0.0251(3) Uani 1 1 d . U . . .
C38 C 0.41259(11) 0.16204(10) 0.38833(10) 0.0251(3) Uani 1 1 d . U . . .
C39 C 0.43402(12) 0.12071(10) 0.30748(10) 0.0280(3) Uani 1 1 d . U . . .
H39 H 0.486340 0.145568 0.293009 0.034 Uiso 1 1 calc R . . . .
C40 C 0.38184(13) 0.04428(11) 0.24679(11) 0.0318(3) Uani 1 1 d . U . . .
C41 C 0.30357(13) 0.01196(11) 0.27047(10) 0.0315(3) Uani 1 1 d . U . . .
H41 H 0.266201 -0.039830 0.230419 0.038 Uiso 1 1 calc R . . . .
C42 C 0.27746(12) 0.05215(10) 0.35035(10) 0.0282(3) Uani 1 1 d . U . . .
C43 C 0.46770(11) 0.24773(10) 0.45153(10) 0.0246(3) Uani 1 1 d . U . . .
H43 H 0.475696 0.249347 0.506880 0.030 Uiso 1 1 calc R . . . .
C44 C 0.57181(11) 0.25855(10) 0.43223(10) 0.0256(3) Uani 1 1 d . U . . .
C45 C 0.63937(12) 0.20550(11) 0.43645(11) 0.0306(3) Uani 1 1 d . U . . .
H45 H 0.620836 0.166471 0.454630 0.037 Uiso 1 1 calc R . . . .
C46 C 0.73270(12) 0.20880(11) 0.41464(12) 0.0344(4) Uani 1 1 d . U . . .
H46 H 0.777862 0.172657 0.418473 0.041 Uiso 1 1 calc R . . . .
C47 C 0.76039(12) 0.26511(12) 0.38708(11) 0.0349(4) Uani 1 1 d . U . . .
H47 H 0.823720 0.266523 0.370570 0.042 Uiso 1 1 calc R . . . .
C48 C 0.69518(12) 0.31883(11) 0.38391(11) 0.0326(4) Uani 1 1 d . U . . .
H48 H 0.714074 0.357909 0.365892 0.039 Uiso 1 1 calc R . . . .
C49 C 0.60161(12) 0.31608(10) 0.40704(10) 0.0284(3) Uani 1 1 d . U . . .
H49 H 0.557759 0.354045 0.405529 0.034 Uiso 1 1 calc R . . . .
C50 C 0.40721(11) 0.31807(10) 0.45923(10) 0.0250(3) Uani 1 1 d . U . . .
C51 C 0.41948(12) 0.39266(11) 0.53459(10) 0.0297(3) Uani 1 1 d . U . . .
H51 H 0.463635 0.397913 0.580702 0.036 Uiso 1 1 calc R . . . .
C52 C 0.36855(14) 0.45907(11) 0.54339(12) 0.0355(4) Uani 1 1 d . U . . .
H52 H 0.377437 0.509232 0.595234 0.043 Uiso 1 1 calc R . . . .
C53 C 0.30435(14) 0.45207(12) 0.47609(12) 0.0373(4) Uani 1 1 d . U . . .
H53 H 0.269883 0.497707 0.481433 0.045 Uiso 1 1 calc R . . . .
C54 C 0.29089(14) 0.37823(12) 0.40118(12) 0.0369(4) Uani 1 1 d . U . . .
H54 H 0.246608 0.373157 0.355218 0.044 Uiso 1 1 calc R . . . .
C55 C 0.34164(12) 0.31157(11) 0.39279(11) 0.0306(3) Uani 1 1 d . U . . .
H55 H 0.331492 0.261077 0.341200 0.037 Uiso 1 1 calc R . . . .
C56 C 0.40812(16) 0.00001(12) 0.15802(12) 0.0416(4) Uani 1 1 d D U . . .
C57 C 0.3409(8) -0.0840(4) 0.1020(4) 0.102(3) Uani 0.478(6) 1 d D U P B 1
H57A H 0.364296 -0.113045 0.048159 0.153 Uiso 0.478(6) 1 calc GR . P B 1
H57B H 0.272463 -0.072969 0.093398 0.153 Uiso 0.478(6) 1 calc GR . P B 1
H57C H 0.343237 -0.119238 0.129050 0.153 Uiso 0.478(6) 1 calc GR . P B 1
C57A C 0.5096(4) 0.0386(4) 0.1533(3) 0.079(2) Uani 0.522(6) 1 d D U P B 2
H57D H 0.561039 0.035625 0.192810 0.119 Uiso 0.522(6) 1 calc GR . P B 2
H57E H 0.506541 0.097293 0.167282 0.119 Uiso 0.522(6) 1 calc GR . P B 2
H57F H 0.525452 0.007265 0.096756 0.119 Uiso 0.522(6) 1 calc GR . P B 2
C58 C 0.5153(5) -0.0265(7) 0.1639(4) 0.106(3) Uani 0.478(6) 1 d D U P B 1
H58A H 0.511237 -0.077805 0.168918 0.159 Uiso 0.478(6) 1 calc GR . P B 1
H58B H 0.557923 0.018519 0.212859 0.159 Uiso 0.478(6) 1 calc GR . P B 1
H58C H 0.543306 -0.036750 0.113628 0.159 Uiso 0.478(6) 1 calc GR . P B 1
C58A C 0.3330(6) 0.0237(4) 0.1029(3) 0.0698(17) Uani 0.522(6) 1 d D U P B 2
H58D H 0.352531 0.003313 0.047589 0.105 Uiso 0.522(6) 1 calc GR . P B 2
H58E H 0.334210 0.084735 0.129610 0.105 Uiso 0.522(6) 1 calc GR . P B 2
H58F H 0.265858 -0.002360 0.097419 0.105 Uiso 0.522(6) 1 calc GR . P B 2
C59 C 0.4062(5) 0.0515(3) 0.1194(3) 0.0551(15) Uani 0.478(6) 1 d D U P B 1
H59A H 0.427872 0.021763 0.064881 0.083 Uiso 0.478(6) 1 calc GR . P B 1
H59B H 0.450944 0.103558 0.154438 0.083 Uiso 0.478(6) 1 calc GR . P B 1
H59C H 0.338577 0.064687 0.112313 0.083 Uiso 0.478(6) 1 calc GR . P B 1
C59A C 0.4016(5) -0.0884(3) 0.1234(3) 0.0513(14) Uani 0.522(6) 1 d D U P B 2
H59D H 0.333774 -0.111045 0.120987 0.077 Uiso 0.522(6) 1 calc GR . P B 2
H59E H 0.447713 -0.102389 0.158185 0.077 Uiso 0.522(6) 1 calc GR . P B 2
H59F H 0.418895 -0.112762 0.067054 0.077 Uiso 0.522(6) 1 calc GR . P B 2
C60 C 0.18382(12) 0.01942(10) 0.36940(11) 0.0298(3) Uani 1 1 d . U . . .
H60 H 0.189743 0.047040 0.431441 0.036 Uiso 1 1 calc R . . . .
C61 C 0.17234(12) -0.07512(10) 0.33856(11) 0.0296(3) Uani 1 1 d . U . . .
C62 C 0.20599(12) -0.10521(11) 0.39222(11) 0.0332(4) Uani 1 1 d . U . . .
H62 H 0.236157 -0.066731 0.447490 0.040 Uiso 1 1 calc R . . . .
C63 C 0.19622(13) -0.19078(12) 0.36629(13) 0.0376(4) Uani 1 1 d . U . . .
H63 H 0.219826 -0.210112 0.403858 0.045 Uiso 1 1 calc R . . . .
C64 C 0.15231(13) -0.24788(11) 0.28607(13) 0.0399(4) Uani 1 1 d . U . . .
H64 H 0.145686 -0.306284 0.268391 0.048 Uiso 1 1 calc R . . . .
C65 C 0.11826(14) -0.21912(11) 0.23207(13) 0.0403(4) Uani 1 1 d . U . . .
H65 H 0.088406 -0.257964 0.176819 0.048 Uiso 1 1 calc R . . . .
C66 C 0.12738(13) -0.13334(11) 0.25807(11) 0.0355(4) Uani 1 1 d . U . . .
H66 H 0.102678 -0.114302 0.220531 0.043 Uiso 1 1 calc R . . . .
C67 C 0.09031(13) 0.04520(10) 0.33906(11) 0.0322(4) Uani 1 1 d . U . . .
C68 C 0.08922(15) 0.08459(14) 0.29025(13) 0.0442(4) Uani 1 1 d . U . . .
H68 H 0.149236 0.096906 0.274183 0.053 Uiso 1 1 calc R . . . .
C69 C 0.00141(17) 0.10615(16) 0.26468(15) 0.0540(5) Uani 1 1 d . U . . .
H69 H 0.001806 0.133338 0.231555 0.065 Uiso 1 1 calc R . . . .
C70 C -0.08688(16) 0.08821(15) 0.28725(15) 0.0501(5) Uani 1 1 d . U . . .
H70 H -0.147020 0.102537 0.269263 0.060 Uiso 1 1 calc R . . . .
C71 C -0.08682(14) 0.04937(12) 0.33603(14) 0.0443(5) Uani 1 1 d . U . . .
H71 H -0.147047 0.036999 0.351792 0.053 Uiso 1 1 calc R . . . .
C72 C 0.00089(14) 0.02847(11) 0.36198(13) 0.0380(4) Uani 1 1 d . U . . .
H72 H 0.000264 0.002264 0.395993 0.046 Uiso 1 1 calc R . . . .
C73 C 0.50350(13) 0.13955(11) 0.59750(12) 0.0351(4) Uani 1 1 d . U . . .
H73A H 0.554323 0.188109 0.614874 0.042 Uiso 1 1 calc R . . . .
H73B H 0.476928 0.117263 0.537905 0.042 Uiso 1 1 calc R . . . .
C74 C 0.54756(14) 0.07216(12) 0.61212(13) 0.0409(4) Uani 1 1 d . U . . .
H74A H 0.605020 0.096513 0.657400 0.049 Uiso 1 1 calc R . . . .
H74B H 0.568678 0.028871 0.560896 0.049 Uiso 1 1 calc R . . . .
C75 C 0.46151(15) 0.03594(12) 0.63663(14) 0.0439(4) Uani 1 1 d . U . . .
H75A H 0.412630 -0.002908 0.587406 0.053 Uiso 1 1 calc R . . . .
H75B H 0.484910 0.006481 0.667409 0.053 Uiso 1 1 calc R . . . .
C76 C 0.41894(15) 0.11471(13) 0.69192(14) 0.0419(4) Uani 1 1 d . U . . .
H76A H 0.349652 0.101542 0.697410 0.050 Uiso 1 1 calc R . . . .
H76B H 0.459095 0.144902 0.748025 0.050 Uiso 1 1 calc R . . . .
C77 C 0.30318(16) 0.28916(12) 0.81948(11) 0.0405(4) Uani 1 1 d . U . . .
H77A H 0.298713 0.350159 0.847231 0.049 Uiso 1 1 calc R . . . .
H77B H 0.371455 0.279932 0.806909 0.049 Uiso 1 1 calc R . . . .
C78 C 0.2762(2) 0.2518(2) 0.87464(16) 0.0701(7) Uani 1 1 d . U . . .
H78A H 0.260283 0.295821 0.927956 0.084 Uiso 1 1 calc R . . . .
H78B H 0.331797 0.224754 0.886659 0.084 Uiso 1 1 calc R . . . .
C79 C 0.1840(2) 0.18608(19) 0.82381(17) 0.0642(6) Uani 1 1 d . U . . .
H79A H 0.203177 0.128890 0.794027 0.077 Uiso 1 1 calc R . . . .
H79B H 0.135332 0.186731 0.860179 0.077 Uiso 1 1 calc R . . . .
C80 C 0.14386(15) 0.21439(13) 0.76489(12) 0.0412(4) Uani 1 1 d . U . . .
H80A H 0.104032 0.167282 0.714588 0.049 Uiso 1 1 calc R . . . .
H80B H 0.101721 0.259381 0.791211 0.049 Uiso 1 1 calc R . . . .
C81 C 0.03693(12) 0.23645(12) 0.57566(12) 0.0344(4) Uani 1 1 d . U . . .
H81A H 0.032503 0.248002 0.633301 0.041 Uiso 1 1 calc R . . . .
H81B H 0.008050 0.177844 0.536536 0.041 Uiso 1 1 calc R . . . .
C82 C -0.01457(13) 0.29722(13) 0.55595(12) 0.0395(4) Uani 1 1 d . U . . .
H82A H -0.002532 0.354525 0.604060 0.047 Uiso 1 1 calc R . . . .
H82B H -0.086938 0.279452 0.539563 0.047 Uiso 1 1 calc R . . . .
C83 C 0.03340(14) 0.29304(13) 0.48348(12) 0.0404(4) Uani 1 1 d . U . . .
H83A H 0.033515 0.346731 0.482125 0.048 Uiso 1 1 calc R . . . .
H83B H -0.002063 0.247351 0.429835 0.048 Uiso 1 1 calc R . . . .
C84 C 0.13921(13) 0.27581(12) 0.50028(11) 0.0340(4) Uani 1 1 d . U . . .
H84A H 0.157666 0.229924 0.449334 0.041 Uiso 1 1 calc R . . . .
H84B H 0.186904 0.326632 0.519040 0.041 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 9 -6 0.0253
1 12 -6 0.0298
2 -12 5 0.0517
-6 -1 -6 0.0711
7 -1 6 0.0601
1 -12 7 0.0469
-6 -7 8 0.0313
3 10 -8 0.0183
-7 8 -1 0.0810
6 8 -8 0.0264
2 -10 -1 0.0562
-8 5 -4 0.0801
6 2 5 0.0467
-2 10 1 0.0536
4 0 -10 0.0517
-3 9 -10 0.0543
1 5 -12 0.0504
-1 -5 12 0.0551
-5 1 10 0.0628
3 9 -10 0.0213
-5 -8 10 0.0277
4 6 -11 0.0300
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
O1 Dy1 Cl1 157.62(3) . . ?
O1 Dy1 O3 93.05(4) . . ?
O1 Dy1 O4 81.18(4) . . ?
O1 Dy1 O5 93.76(4) . . ?
O2 Dy1 Cl1 92.54(3) . . ?
O2 Dy1 O1 109.83(4) . . ?
O2 Dy1 O3 89.69(4) . . ?
O2 Dy1 O4 168.98(4) . . ?
O2 Dy1 O5 86.28(4) . . ?
O3 Dy1 Cl1 86.21(3) . . ?
O3 Dy1 O4 89.18(4) . . ?
O4 Dy1 Cl1 76.45(3) . . ?
O5 Dy1 Cl1 88.19(3) . . ?
O5 Dy1 O3 172.95(4) . . ?
O5 Dy1 O4 93.67(4) . . ?
O1 Y1 Cl1 157.62(3) . . ?
O1 Y1 O3 93.05(4) . . ?
O1 Y1 O4 81.18(4) . . ?
O1 Y1 O5 93.76(4) . . ?
O2 Y1 Cl1 92.54(3) . . ?
O2 Y1 O1 109.83(4) . . ?
O2 Y1 O3 89.69(4) . . ?
O2 Y1 O4 168.98(4) . . ?
O2 Y1 O5 86.28(4) . . ?
O3 Y1 Cl1 86.21(3) . . ?
O3 Y1 O4 89.18(4) . . ?
O4 Y1 Cl1 76.45(3) . . ?
O5 Y1 Cl1 88.19(3) . . ?
O5 Y1 O3 172.95(4) . . ?
O5 Y1 O4 93.67(4) . . ?
C1 O1 Dy1 174.54(10) . . ?
C1 O1 Y1 174.54(10) . . ?
C37 O2 Dy1 173.04(10) . . ?
C37 O2 Y1 173.04(10) . . ?
C73 O3 Dy1 122.53(10) . . ?
C73 O3 Y1 122.53(10) . . ?
C76 O3 Dy1 122.18(10) . . ?
C76 O3 Y1 122.18(10) . . ?
C76 O3 C73 108.68(12) . . ?
C77 O4 Dy1 118.96(11) . . ?
C77 O4 Y1 118.96(11) . . ?
C77 O4 C80 107.28(14) . . ?
C80 O4 Dy1 132.59(10) . . ?
C80 O4 Y1 132.59(10) . . ?
C81 O5 Dy1 130.01(10) . . ?
C81 O5 Y1 130.01(10) . . ?
C81 O5 C84 108.81(12) . . ?
C84 O5 Dy1 119.62(9) . . ?
C84 O5 Y1 119.62(9) . . ?
O1 C1 C2 121.89(13) . . ?
O1 C1 C6 120.64(13) . . ?
C2 C1 C6 117.48(14) . . ?
C1 C2 C7 120.31(13) . . ?
C3 C2 C1 120.33(14) . . ?
C3 C2 C7 119.13(14) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.75(14) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C20 124.04(14) . . ?
C5 C4 C3 116.16(14) . . ?
C5 C4 C20 119.78(14) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 C4 123.16(14) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C24 119.59(13) . . ?
C5 C6 C1 119.92(14) . . ?
C5 C6 C24 120.43(13) . . ?
C2 C7 H7 107.2 . . ?
C2 C7 C8 111.73(12) . . ?
C2 C7 C14 112.44(13) . . ?
C8 C7 H7 107.2 . . ?
C14 C7 H7 107.2 . . ?
C14 C7 C8 110.79(12) . . ?
C9 C8 C7 122.90(14) . . ?
C9 C8 C13 117.86(15) . . ?
C13 C8 C7 119.17(14) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.24(16) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.32(17) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.13(16) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.44(16) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.01(16) . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C7 122.28(15) . . ?
C15 C14 C19 117.89(16) . . ?
C19 C14 C7 119.82(15) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.18(18) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.20(19) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.42(17) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.34(18) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.95(18) . . ?
C18 C19 H19 119.5 . . ?
C4 C20 C22 108.52(14) . . ?
C4 C20 C23 110.45(13) . . ?
C21 C20 C4 112.09(14) . . ?
C21 C20 C22 108.84(15) . . ?
C21 C20 C23 108.09(15) . . ?
C22 C20 C23 108.79(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 H24 106.7 . . ?
C6 C24 C25 112.82(13) . . ?
C6 C24 C31 112.81(13) . . ?
C25 C24 H24 106.7 . . ?
C25 C24 C31 110.68(12) . . ?
C31 C24 H24 106.7 . . ?
C26 C25 C24 122.12(15) . . ?
C30 C25 C24 120.00(14) . . ?
C30 C25 C26 117.87(15) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.73(16) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.48(16) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.22(16) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.07(17) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.62(16) . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C24 123.67(14) . . ?
C32 C31 C36 117.83(16) . . ?
C36 C31 C24 118.49(15) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.82(16) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.34(18) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.38(17) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.29(17) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.33(17) . . ?
C35 C36 H36 119.3 . . ?
O2 C37 C38 119.55(14) . . ?
O2 C37 C42 122.41(14) . . ?
C42 C37 C38 118.04(14) . . ?
C37 C38 C43 118.52(14) . . ?
C39 C38 C37 120.30(15) . . ?
C39 C38 C43 121.04(14) . . ?
C38 C39 H39 118.7 . . ?
C38 C39 C40 122.68(15) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 116.33(15) . . ?
C39 C40 C56 121.24(15) . . ?
C41 C40 C56 122.40(16) . . ?
C40 C41 H41 118.4 . . ?
C40 C41 C42 123.16(16) . . ?
C42 C41 H41 118.4 . . ?
C37 C42 C60 119.76(14) . . ?
C41 C42 C37 119.40(15) . . ?
C41 C42 C60 120.62(14) . . ?
C38 C43 H43 106.9 . . ?
C38 C43 C44 110.89(13) . . ?
C38 C43 C50 111.38(12) . . ?
C44 C43 H43 106.9 . . ?
C50 C43 H43 106.9 . . ?
C50 C43 C44 113.40(12) . . ?
C45 C44 C43 118.59(14) . . ?
C49 C44 C43 123.22(14) . . ?
C49 C44 C45 118.13(14) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.22(16) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.95(16) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.49(15) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.36(16) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 120.80(15) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C43 119.40(14) . . ?
C55 C50 C43 122.21(15) . . ?
C55 C50 C51 118.37(15) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.25(16) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.71(17) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.65(16) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.45(17) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 119.7 . . ?
C54 C55 C50 120.56(16) . . ?
C54 C55 H55 119.7 . . ?
C40 C56 C57 111.9(3) . . ?
C40 C56 C57A 111.6(2) . . ?
C40 C56 C58 107.7(2) . . ?
C40 C56 C58A 106.5(2) . . ?
C57 C56 C58 104.1(5) . . ?
C57A C56 C58A 102.5(4) . . ?
C59 C56 C40 112.9(2) . . ?
C59 C56 C57 110.2(4) . . ?
C59 C56 C58 109.6(4) . . ?
C59A C56 C40 113.4(3) . . ?
C59A C56 C57A 112.1(3) . . ?
C59A C56 C58A 110.1(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57A H57D 109.5 . . ?
C56 C57A H57E 109.5 . . ?
C56 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C58A H58D 109.5 . . ?
C56 C58A H58E 109.5 . . ?
C56 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C59A H59D 109.5 . . ?
C56 C59A H59E 109.5 . . ?
C56 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C42 C60 H60 106.4 . . ?
C42 C60 C61 113.92(13) . . ?
C42 C60 C67 112.41(14) . . ?
C61 C60 H60 106.4 . . ?
C67 C60 H60 106.4 . . ?
C67 C60 C61 110.85(13) . . ?
C62 C61 C60 119.62(15) . . ?
C62 C61 C66 117.96(16) . . ?
C66 C61 C60 122.42(16) . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 121.08(17) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.36(18) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.33(17) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.42(18) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 H66 119.6 . . ?
C65 C66 C61 120.84(18) . . ?
C65 C66 H66 119.6 . . ?
C68 C67 C60 123.75(15) . . ?
C68 C67 C72 118.16(17) . . ?
C72 C67 C60 118.09(16) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.73(18) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.3(2) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.6(2) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.06(18) . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 119.4 . . ?
C71 C72 C67 121.16(18) . . ?
C71 C72 H72 119.4 . . ?
O3 C73 H73A 110.6 . . ?
O3 C73 H73B 110.6 . . ?
O3 C73 C74 105.53(14) . . ?
H73A C73 H73B 108.8 . . ?
C74 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
C73 C74 H74A 111.2 . . ?
C73 C74 H74B 111.2 . . ?
C73 C74 C75 102.74(14) . . ?
H74A C74 H74B 109.1 . . ?
C75 C74 H74A 111.2 . . ?
C75 C74 H74B 111.2 . . ?
C74 C75 H75A 111.6 . . ?
C74 C75 H75B 111.6 . . ?
H75A C75 H75B 109.4 . . ?
C76 C75 C74 101.04(15) . . ?
C76 C75 H75A 111.6 . . ?
C76 C75 H75B 111.6 . . ?
O3 C76 C75 103.53(15) . . ?
O3 C76 H76A 111.1 . . ?
O3 C76 H76B 111.1 . . ?
C75 C76 H76A 111.1 . . ?
C75 C76 H76B 111.1 . . ?
H76A C76 H76B 109.0 . . ?
O4 C77 H77A 110.7 . . ?
O4 C77 H77B 110.7 . . ?
O4 C77 C78 105.42(17) . . ?
H77A C77 H77B 108.8 . . ?
C78 C77 H77A 110.7 . . ?
C78 C77 H77B 110.7 . . ?
C77 C78 H78A 110.7 . . ?
C77 C78 H78B 110.7 . . ?
C77 C78 C79 105.19(18) . . ?
H78A C78 H78B 108.8 . . ?
C79 C78 H78A 110.7 . . ?
C79 C78 H78B 110.7 . . ?
C78 C79 H79A 111.2 . . ?
C78 C79 H79B 111.2 . . ?
H79A C79 H79B 109.1 . . ?
C80 C79 C78 102.75(19) . . ?
C80 C79 H79A 111.2 . . ?
C80 C79 H79B 111.2 . . ?
O4 C80 C79 104.47(17) . . ?
O4 C80 H80A 110.9 . . ?
O4 C80 H80B 110.9 . . ?
C79 C80 H80A 110.9 . . ?
C79 C80 H80B 110.9 . . ?
H80A C80 H80B 108.9 . . ?
O5 C81 H81A 111.1 . . ?
O5 C81 H81B 111.1 . . ?
O5 C81 C82 103.23(14) . . ?
H81A C81 H81B 109.1 . . ?
C82 C81 H81A 111.1 . . ?
C82 C81 H81B 111.1 . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
C81 C82 C83 102.62(15) . . ?
H82A C82 H82B 109.2 . . ?
C83 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
C82 C83 H83A 110.9 . . ?
C82 C83 H83B 110.9 . . ?
C82 C83 C84 104.31(14) . . ?
H83A C83 H83B 108.9 . . ?
C84 C83 H83A 110.9 . . ?
C84 C83 H83B 110.9 . . ?
O5 C84 C83 105.66(14) . . ?
O5 C84 H84A 110.6 . . ?
O5 C84 H84B 110.6 . . ?
C83 C84 H84A 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.7 . . ?
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 Cl1 2.6269(4) . ?
Dy1 O1 2.1341(10) . ?
Dy1 O2 2.1145(10) . ?
Dy1 O3 2.3569(11) . ?
Dy1 O4 2.4063(12) . ?
Dy1 O5 2.3175(11) . ?
Y1 Cl1 2.6269(4) . ?
Y1 O1 2.1341(10) . ?
Y1 O2 2.1145(10) . ?
Y1 O3 2.3569(11) . ?
Y1 O4 2.4063(12) . ?
Y1 O5 2.3175(11) . ?
O1 C1 1.3375(18) . ?
O2 C37 1.3400(19) . ?
O3 C73 1.466(2) . ?
O3 C76 1.465(2) . ?
O4 C77 1.451(2) . ?
O4 C80 1.461(2) . ?
O5 C81 1.4559(19) . ?
O5 C84 1.461(2) . ?
C1 C2 1.409(2) . ?
C1 C6 1.422(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.528(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(2) . ?
C4 C5 1.395(2) . ?
C4 C20 1.532(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C6 C24 1.524(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.530(2) . ?
C7 C14 1.530(2) . ?
C8 C9 1.393(2) . ?
C8 C13 1.399(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(2) . ?
C14 C19 1.392(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.530(2) . ?
C20 C22 1.533(2) . ?
C20 C23 1.538(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.527(2) . ?
C24 C31 1.527(2) . ?
C25 C26 1.399(2) . ?
C25 C30 1.387(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(2) . ?
C31 C36 1.395(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.413(2) . ?
C37 C42 1.413(2) . ?
C38 C39 1.391(2) . ?
C38 C43 1.524(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(2) . ?
C40 C41 1.395(2) . ?
C40 C56 1.540(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(2) . ?
C42 C60 1.522(2) . ?
C43 H43 1.0000 . ?
C43 C44 1.526(2) . ?
C43 C50 1.525(2) . ?
C44 C45 1.398(2) . ?
C44 C49 1.388(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(2) . ?
C50 C55 1.390(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.548(6) . ?
C56 C57A 1.546(5) . ?
C56 C58 1.578(6) . ?
C56 C58A 1.586(5) . ?
C56 C59 1.418(5) . ?
C56 C59A 1.418(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.530(2) . ?
C60 C67 1.528(2) . ?
C61 C62 1.390(3) . ?
C61 C66 1.396(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.379(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.395(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(3) . ?
C67 C72 1.397(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(3) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.519(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.524(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.512(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.527(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.553(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.476(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.507(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.521(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.528(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
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
Dy1 O3 C73 C74 -151.89(11) . . . . ?
Dy1 O3 C76 C75 126.16(13) . . . . ?
Dy1 O4 C77 C78 -145.32(16) . . . . ?
Dy1 O4 C80 C79 128.29(17) . . . . ?
Dy1 O5 C81 C82 162.26(11) . . . . ?
Dy1 O5 C84 C83 179.11(11) . . . . ?
Y1 O3 C73 C74 -151.89(11) . . . . ?
Y1 O3 C76 C75 126.16(13) . . . . ?
Y1 O4 C77 C78 -145.32(16) . . . . ?
Y1 O4 C80 C79 128.29(17) . . . . ?
Y1 O5 C81 C82 162.26(11) . . . . ?
Y1 O5 C84 C83 179.11(11) . . . . ?
O1 C1 C2 C3 -175.23(14) . . . . ?
O1 C1 C2 C7 10.4(2) . . . . ?
O1 C1 C6 C5 175.32(14) . . . . ?
O1 C1 C6 C24 -7.6(2) . . . . ?
O2 C37 C38 C39 179.28(14) . . . . ?
O2 C37 C38 C43 -5.0(2) . . . . ?
O2 C37 C42 C41 -177.73(15) . . . . ?
O2 C37 C42 C60 7.5(2) . . . . ?
O3 C73 C74 C75 25.51(19) . . . . ?
O4 C77 C78 C79 -0.8(3) . . . . ?
O5 C81 C82 C83 39.30(18) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
C1 C2 C7 C8 88.43(17) . . . . ?
C1 C2 C7 C14 -146.25(14) . . . . ?
C1 C6 C24 C25 151.18(14) . . . . ?
C1 C6 C24 C31 -82.47(17) . . . . ?
C2 C1 C6 C5 -4.8(2) . . . . ?
C2 C1 C6 C24 172.28(13) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C2 C3 C4 C20 176.87(14) . . . . ?
C2 C7 C8 C9 16.8(2) . . . . ?
C2 C7 C8 C13 -166.31(14) . . . . ?
C2 C7 C14 C15 -101.79(18) . . . . ?
C2 C7 C14 C19 77.20(18) . . . . ?
C3 C2 C7 C8 -86.01(17) . . . . ?
C3 C2 C7 C14 39.31(19) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C3 C4 C20 C21 5.4(2) . . . . ?
C3 C4 C20 C22 -114.86(17) . . . . ?
C3 C4 C20 C23 125.97(17) . . . . ?
C4 C5 C6 C1 1.6(2) . . . . ?
C4 C5 C6 C24 -175.48(14) . . . . ?
C5 C4 C20 C21 -176.26(15) . . . . ?
C5 C4 C20 C22 63.51(19) . . . . ?
C5 C4 C20 C23 -55.7(2) . . . . ?
C5 C6 C24 C25 -31.7(2) . . . . ?
C5 C6 C24 C31 94.60(17) . . . . ?
C6 C1 C2 C3 4.9(2) . . . . ?
C6 C1 C2 C7 -169.48(13) . . . . ?
C6 C24 C25 C26 87.77(18) . . . . ?
C6 C24 C25 C30 -91.49(18) . . . . ?
C6 C24 C31 C32 -5.9(2) . . . . ?
C6 C24 C31 C36 175.41(14) . . . . ?
C7 C2 C3 C4 172.68(14) . . . . ?
C7 C8 C9 C10 177.05(16) . . . . ?
C7 C8 C13 C12 -176.91(15) . . . . ?
C7 C14 C15 C16 179.39(17) . . . . ?
C7 C14 C19 C18 -179.83(15) . . . . ?
C8 C7 C14 C15 24.0(2) . . . . ?
C8 C7 C14 C19 -156.97(14) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C8 C13 C12 0.1(2) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C13 C8 C9 C10 0.1(2) . . . . ?
C14 C7 C8 C9 -109.43(17) . . . . ?
C14 C7 C8 C13 67.46(18) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C14 C19 C18 -0.8(2) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C14 0.3(3) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
C20 C4 C5 C6 -176.86(15) . . . . ?
C24 C25 C26 C27 -178.25(15) . . . . ?
C24 C25 C30 C29 178.17(15) . . . . ?
C24 C31 C32 C33 -179.32(15) . . . . ?
C24 C31 C36 C35 178.47(16) . . . . ?
C25 C24 C31 C32 121.56(16) . . . . ?
C25 C24 C31 C36 -57.12(19) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C25 C30 C29 -1.1(3) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C27 C28 C29 C30 0.7(3) . . . . ?
C28 C29 C30 C25 0.3(3) . . . . ?
C30 C25 C26 C27 1.0(2) . . . . ?
C31 C24 C25 C26 -39.7(2) . . . . ?
C31 C24 C25 C30 141.04(15) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C31 C36 C35 -0.3(2) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
C36 C31 C32 C33 -0.6(2) . . . . ?
C37 C38 C39 C40 -1.1(2) . . . . ?
C37 C38 C43 C44 156.07(14) . . . . ?
C37 C38 C43 C50 -76.63(17) . . . . ?
C37 C42 C60 C61 -137.11(16) . . . . ?
C37 C42 C60 C67 95.72(18) . . . . ?
C38 C37 C42 C41 3.2(2) . . . . ?
C38 C37 C42 C60 -171.49(14) . . . . ?
C38 C39 C40 C41 2.2(2) . . . . ?
C38 C39 C40 C56 -179.57(16) . . . . ?
C38 C43 C44 C45 -63.60(19) . . . . ?
C38 C43 C44 C49 113.44(17) . . . . ?
C38 C43 C50 C51 151.03(14) . . . . ?
C38 C43 C50 C55 -30.8(2) . . . . ?
C39 C38 C43 C44 -28.3(2) . . . . ?
C39 C38 C43 C50 99.03(17) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C39 C40 C56 C57 179.5(5) . . . . ?
C39 C40 C56 C57A 13.6(4) . . . . ?
C39 C40 C56 C58 65.6(5) . . . . ?
C39 C40 C56 C58A -97.5(3) . . . . ?
C39 C40 C56 C59 -55.5(4) . . . . ?
C39 C40 C56 C59A 141.3(3) . . . . ?
C40 C41 C42 C37 -2.2(3) . . . . ?
C40 C41 C42 C60 172.45(16) . . . . ?
C41 C40 C56 C57 -2.3(5) . . . . ?
C41 C40 C56 C57A -168.3(4) . . . . ?
C41 C40 C56 C58 -116.2(5) . . . . ?
C41 C40 C56 C58A 80.7(3) . . . . ?
C41 C40 C56 C59 122.7(4) . . . . ?
C41 C40 C56 C59A -40.5(4) . . . . ?
C41 C42 C60 C61 48.2(2) . . . . ?
C41 C42 C60 C67 -78.94(19) . . . . ?
C42 C37 C38 C39 -1.7(2) . . . . ?
C42 C37 C38 C43 174.04(14) . . . . ?
C42 C60 C61 C62 94.11(18) . . . . ?
C42 C60 C61 C66 -87.0(2) . . . . ?
C42 C60 C67 C68 7.8(2) . . . . ?
C42 C60 C67 C72 -171.94(15) . . . . ?
C43 C38 C39 C40 -176.69(15) . . . . ?
C43 C44 C45 C46 175.93(16) . . . . ?
C43 C44 C49 C48 -174.92(15) . . . . ?
C43 C50 C51 C52 177.81(15) . . . . ?
C43 C50 C55 C54 -177.35(15) . . . . ?
C44 C43 C50 C51 -83.05(18) . . . . ?
C44 C43 C50 C55 95.17(17) . . . . ?
C44 C45 C46 C47 -0.7(3) . . . . ?
C45 C44 C49 C48 2.1(2) . . . . ?
C45 C46 C47 C48 1.7(3) . . . . ?
C46 C47 C48 C49 -0.9(3) . . . . ?
C47 C48 C49 C44 -1.1(3) . . . . ?
C49 C44 C45 C46 -1.3(3) . . . . ?
C50 C43 C44 C45 170.22(14) . . . . ?
C50 C43 C44 C49 -12.7(2) . . . . ?
C50 C51 C52 C53 -0.4(3) . . . . ?
C51 C50 C55 C54 0.9(2) . . . . ?
C51 C52 C53 C54 0.9(3) . . . . ?
C52 C53 C54 C55 -0.5(3) . . . . ?
C53 C54 C55 C50 -0.4(3) . . . . ?
C55 C50 C51 C52 -0.5(2) . . . . ?
C56 C40 C41 C42 -178.72(17) . . . . ?
C60 C61 C62 C63 179.66(15) . . . . ?
C60 C61 C66 C65 179.95(16) . . . . ?
C60 C67 C68 C69 179.86(19) . . . . ?
C60 C67 C72 C71 -179.36(17) . . . . ?
C61 C60 C67 C68 -120.97(19) . . . . ?
C61 C60 C67 C72 59.3(2) . . . . ?
C61 C62 C63 C64 -0.1(3) . . . . ?
C62 C61 C66 C65 -1.1(3) . . . . ?
C62 C63 C64 C65 0.0(3) . . . . ?
C63 C64 C65 C66 -0.4(3) . . . . ?
C64 C65 C66 C61 1.0(3) . . . . ?
C66 C61 C62 C63 0.7(2) . . . . ?
C67 C60 C61 C62 -137.92(16) . . . . ?
C67 C60 C61 C66 41.0(2) . . . . ?
C67 C68 C69 C70 -0.3(4) . . . . ?
C68 C67 C72 C71 0.9(3) . . . . ?
C68 C69 C70 C71 0.6(4) . . . . ?
C69 C70 C71 C72 -0.1(3) . . . . ?
C70 C71 C72 C67 -0.6(3) . . . . ?
C72 C67 C68 C69 -0.4(3) . . . . ?
C73 O3 C76 C75 -25.90(19) . . . . ?
C73 C74 C75 C76 -40.5(2) . . . . ?
C74 C75 C76 O3 40.87(19) . . . . ?
C76 O3 C73 C74 0.05(19) . . . . ?
C77 O4 C80 C79 -38.8(2) . . . . ?
C77 C78 C79 C80 -21.8(3) . . . . ?
C78 C79 C80 O4 36.4(2) . . . . ?
C80 O4 C77 C78 23.8(2) . . . . ?
C81 O5 C84 C83 11.99(18) . . . . ?
C81 C82 C83 C84 -31.98(19) . . . . ?
C82 C83 C84 O5 13.0(2) . . . . ?
C84 O5 C81 C82 -32.38(18) . . . . ?
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
5.9921 8.9984 -5.9938 -0.4221 -0.9581 0.0867
0.9946 11.9962 -5.9963 -0.3184 -0.7379 0.6429
2.0032 -11.9955 4.9983 0.2257 0.5004 -0.8699
-5.9938 -1.0000 -5.9978 0.9298 0.1616 0.3298
6.9939 -0.9990 5.9984 -0.8608 -0.1576 -0.5299
1.0036 -11.9960 6.9963 0.1148 0.6520 -0.7816
-5.9933 -6.9994 7.9920 0.1237 0.9763 0.0555
2.9943 9.9977 -7.9936 -0.1384 -0.8854 0.3544
-6.9980 7.9956 -1.0031 -0.0134 0.1343 1.0122
5.9928 7.9990 -7.9921 -0.1879 -1.0107 0.0080
2.0032 -9.9955 -0.9972 0.6079 0.1709 -0.7886
-7.9953 4.9970 -4.0009 0.4934 0.1717 0.8721
5.9935 1.9998 4.9985 -0.9089 -0.2395 -0.2739
-2.0032 9.9955 0.9972 -0.6079 -0.1709 0.7886
3.9985 0.0021 -9.9905 0.6137 -0.6933 -0.3687
-3.0002 8.9971 -9.9945 0.4511 -0.5499 0.7146
0.9989 4.9997 -11.9908 0.6409 -0.7581 0.1529
-0.9989 -4.9997 11.9908 -0.6409 0.7581 -0.1529
-4.9982 0.9974 9.9900 -0.6186 0.7236 0.5053
2.9951 8.9983 -9.9920 0.0958 -0.9380 0.2757
-4.9940 -7.9991 9.9910 -0.0415 1.0329 -0.0660
3.9959 5.9998 -10.9904 0.3140 -0.9430 0.0046
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 754.0 156.9 ?
