#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:04:57 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/85/7718533.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_7718533
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 Dy O5, 2(C4 H10 O)'
_chemical_formula_sum            'C92 H110 Cl Dy O7'
_chemical_formula_weight         1525.74
_chemical_name_systematic        '[Dy(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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-01-30 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                112.183(3)
_cell_angle_beta                 92.607(3)
_cell_angle_gamma                107.522(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0454(5)
_cell_length_b                   16.6596(6)
_cell_length_c                   21.3210(6)
_cell_measurement_reflns_used    6533
_cell_measurement_temperature    149.9(4)
_cell_measurement_theta_max      24.9880
_cell_measurement_theta_min      1.8820
_cell_volume                     4024.6(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  22.00   1.00   30.00    --  -18.93 -99.00  90.00   39
  2  ω    -97.00 -35.00   1.00   30.00    --  -18.93-178.00   0.00   62
  3  ω    -40.00   0.00   1.00   30.00    --  -18.93 -77.00-150.00   40
  4  ω     -7.00  93.00   1.00   30.00    --   20.18  38.00   0.00  100
  5  ω      1.00  89.00   1.00   30.00    --   20.18  57.00-150.00   88
  6  ω    -19.00   8.00   1.00   30.00    --   20.18 -99.00 -30.00   27
  7  ω     -1.00  28.00   1.00   30.00    --   20.18  57.00  90.00   29
  8  ω      7.00  70.00   1.00   30.00    --   20.18 -19.00 -30.00   63
  9  ω     34.00  61.00   1.00   30.00    --   20.18 -99.00 -30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0533565000
_diffrn_orient_matrix_UB_12      0.0316844000
_diffrn_orient_matrix_UB_13      0.0164908000
_diffrn_orient_matrix_UB_21      -0.0089529000
_diffrn_orient_matrix_UB_22      -0.0059259000
_diffrn_orient_matrix_UB_23      0.0307831000
_diffrn_orient_matrix_UB_31      0.0208091000
_diffrn_orient_matrix_UB_32      -0.0368631000
_diffrn_orient_matrix_UB_33      -0.0107019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.1700
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.988
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.642
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1598
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.642
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         16438
_refine_ls_number_restraints     1096
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0377P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10823
_reflns_number_total             16438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00862j2.cif
_cod_data_source_block           adpm612
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718533--7718536.cif.
;
_cod_original_cell_volume        4024.7(3)
_cod_database_code               7718533
_manchester_internal_diff_code   ADPM612
_manchester_internal_coll_client VP/DPM
_manchester_internal_coll_user   VP/DPM
_manchester_internal_coll_date   17/07/2019
_manchester_internal_process_date 17/07/2019
_manchester_internal_process_user VP/DPM
_manchester_internal_solution_date 17/07/2019
_manchester_internal_solution_user VP
_manchester_internal_refinement_date 25/06/24
_manchester_internal_refinement_user VP/SCC
_manchester_internal_validation_date 25/06/24
_manchester_internal_validation_user SCC
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C84H90ClDyO65
_chemical_oxdiff_usercomment     VJ/DPM
_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.
;
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.802
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7A-C91 = O7-C91 = O7A-C90A = O7-C90
 1.45 with sigma of 0.02
 C90A-C89A = C90-C89 = C92-C91 = C92-C91
 1.55 with sigma of 0.02
 C80-C79 \\sim C80-C79A \\sim C79A-C78A \\sim C79-C78 \\sim C78A-C77 \\sim
C78-C77 \\sim C74A-C73 ~
 C75-C74 \\sim C74-C73 \\sim C75-C74A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim C77 \\sim C78 \\sim C78A \\sim C79 \\sim C79A \\sim C80: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
O3 \\sim C73 \\sim C74 \\sim C74A \\sim C75 \\sim C76: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
O7 \\sim O7A \\sim C89 \\sim C89A \\sim C90 \\sim C90A \\sim C91 \\sim C92:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. 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
5. Others
 Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(H75C)=Sof(H75D)=
 Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=Sof(C79A)=Sof(H79C)=
 Sof(H79D)=Sof(H80C)=Sof(H80D)=Sof(O7A)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=
 Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(H91A)=1-FVAR(1)
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H75A)=Sof(H75B)=
 Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(H80A)=Sof(H80B)=Sof(O7)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C90)=
 Sof(H90A)=Sof(H90B)=Sof(H91A)=Sof(H91B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C24(H24), C43(H43), C60(H60)
6.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C73(H73C,H73D), C74(H74A,H74B), C74A(H74C,H74D), C75(H75A,
 H75B), C75(H75C,H75D), C76(H76A,H76B), C77(H77A,H77B), C77(H77C,H77D),
 C78(H78A,H78B), C78A(H78C,H78D), C79(H79A,H79B), C79A(H79C,H79D), C80(H80A,
 H80B), C80(H80C,H80D), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C87(H87A,H87B), C90(H90A,H90B), C90A(H90C,H90D)
6.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), C85(H85), C91(H91),
  C91(H91A)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C86(H86A,H86B,H86C), C88(H88A,
 H88B,H88C), C89(H89A,H89B,H89C), C89A(H89D,H89E,H89F), C92(H92A,H92B,H92C)
;
_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 6.079
_oxdiff_exptl_absorpt_empirical_full_min 0.308
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 0.57164(2) 0.46434(2) 0.18940(2) 0.02861(10) Uani 1 1 d . . . . .
Cl1 Cl 0.48156(16) 0.56475(11) 0.15062(9) 0.0517(5) Uani 1 1 d . . . . .
O1 O 0.6367(3) 0.3561(2) 0.17426(19) 0.0289(9) Uani 1 1 d . . . . .
O2 O 0.6132(3) 0.5539(3) 0.29493(19) 0.0295(9) Uani 1 1 d . . . . .
O3 O 0.7399(3) 0.5618(3) 0.1798(2) 0.0356(10) Uani 1 1 d . U . . .
O4 O 0.4846(4) 0.3643(3) 0.0711(2) 0.0408(11) Uani 1 1 d . U . . .
O5 O 0.4002(3) 0.3976(3) 0.2181(2) 0.0435(11) Uani 1 1 d . . . . .
C1 C 0.6944(4) 0.2989(4) 0.1657(3) 0.0260(12) Uani 1 1 d . . . . .
C2 C 0.6711(5) 0.2345(4) 0.1961(3) 0.0262(12) Uani 1 1 d . . . . .
C3 C 0.7379(5) 0.1829(4) 0.1921(3) 0.0303(13) Uani 1 1 d . . . . .
H3 H 0.723549 0.142600 0.214888 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8242(5) 0.1865(4) 0.1568(3) 0.0283(13) Uani 1 1 d . . . . .
C5 C 0.8419(5) 0.2458(4) 0.1231(3) 0.0293(13) Uani 1 1 d . . . . .
H5 H 0.898977 0.248499 0.096940 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7781(5) 0.3012(4) 0.1266(3) 0.0283(13) Uani 1 1 d . . . . .
C7 C 0.5697(5) 0.2198(4) 0.2282(3) 0.0290(13) Uani 1 1 d . . . . .
H7 H 0.564661 0.281946 0.254853 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5734(5) 0.1749(4) 0.2785(3) 0.0280(13) Uani 1 1 d . . . . .
C9 C 0.5326(5) 0.0796(4) 0.2582(3) 0.0397(16) Uani 1 1 d . . . . .
H9 H 0.499571 0.040384 0.211525 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5393(5) 0.0413(4) 0.3045(4) 0.0436(16) Uani 1 1 d . . . . .
H10 H 0.511661 -0.023859 0.289503 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5859(5) 0.0971(5) 0.3729(3) 0.0413(16) Uani 1 1 d . . . . .
H11 H 0.591406 0.070654 0.404731 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6243(6) 0.1915(5) 0.3941(3) 0.0442(17) Uani 1 1 d . . . . .
H12 H 0.654476 0.230587 0.441209 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6189(5) 0.2292(4) 0.3470(3) 0.0375(15) Uani 1 1 d . . . . .
H13 H 0.647248 0.294377 0.362110 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4675(5) 0.1643(4) 0.1729(3) 0.0327(13) Uani 1 1 d . . . . .
C15 C 0.4677(5) 0.1047(4) 0.1067(3) 0.0379(15) Uani 1 1 d . . . . .
H15 H 0.534455 0.098060 0.093879 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3711(6) 0.0545(4) 0.0591(4) 0.0503(18) Uani 1 1 d . . . . .
H16 H 0.372707 0.013915 0.013935 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2732(6) 0.0627(5) 0.0761(4) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.207617 0.028552 0.042936 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2716(6) 0.1209(5) 0.1415(4) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.204352 0.127147 0.153797 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3653(5) 0.1698(5) 0.1891(4) 0.0427(16) Uani 1 1 d . . . . .
H19 H 0.361922 0.208680 0.234367 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8950(5) 0.1271(4) 0.1548(3) 0.0315(13) Uani 1 1 d . . . . .
C21 C 0.9612(6) 0.1620(5) 0.2266(3) 0.0485(18) Uani 1 1 d . . . . .
H21A H 1.008524 0.226353 0.240993 0.073 Uiso 1 1 calc R U . . .
H21B H 1.006280 0.124011 0.225529 0.073 Uiso 1 1 calc R U . . .
H21C H 0.911461 0.157986 0.259189 0.073 Uiso 1 1 calc R U . . .
C22 C 0.9746(5) 0.1297(4) 0.1041(3) 0.0421(16) Uani 1 1 d . . . . .
H22A H 0.933656 0.111396 0.058288 0.063 Uiso 1 1 calc R U . . .
H22B H 1.013414 0.086860 0.101711 0.063 Uiso 1 1 calc R U . . .
H22C H 1.027466 0.192392 0.119777 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8202(5) 0.0259(4) 0.1327(4) 0.0438(17) Uani 1 1 d . . . . .
H23A H 0.772940 0.022088 0.166682 0.066 Uiso 1 1 calc R U . . .
H23B H 0.865087 -0.012652 0.129744 0.066 Uiso 1 1 calc R U . . .
H23C H 0.774913 0.004128 0.087596 0.066 Uiso 1 1 calc R U . . .
C24 C 0.7962(5) 0.3554(4) 0.0820(3) 0.0320(13) Uani 1 1 d . . . . .
H24 H 0.768670 0.407641 0.103799 0.038 Uiso 1 1 calc R U . . .
C25 C 0.9175(5) 0.3991(4) 0.0816(3) 0.0339(14) Uani 1 1 d . . . . .
C26 C 0.9657(7) 0.3722(5) 0.0241(4) 0.063(2) Uani 1 1 d . . . . .
H26 H 0.922290 0.326334 -0.018675 0.076 Uiso 1 1 calc R U . . .
C27 C 1.0775(8) 0.4125(7) 0.0292(5) 0.084(3) Uani 1 1 d . . . . .
H27 H 1.109947 0.392869 -0.010302 0.101 Uiso 1 1 calc R U . . .
C28 C 1.1404(7) 0.4780(6) 0.0883(5) 0.076(3) Uani 1 1 d . . . . .
H28 H 1.216919 0.503854 0.090919 0.091 Uiso 1 1 calc R U . . .
C29 C 1.0945(6) 0.5076(6) 0.1447(5) 0.073(2) Uani 1 1 d . . . . .
H29 H 1.138355 0.556078 0.186365 0.088 Uiso 1 1 calc R U . . .
C30 C 0.9839(6) 0.4672(5) 0.1415(4) 0.0536(18) Uani 1 1 d . . . . .
H30 H 0.953190 0.487019 0.181713 0.064 Uiso 1 1 calc R U . . .
C31 C 0.7281(5) 0.2979(4) 0.0094(3) 0.0372(15) Uani 1 1 d . . . . .
C32 C 0.7106(7) 0.3424(5) -0.0321(4) 0.065(2) Uani 1 1 d . . . . .
H32 H 0.738176 0.407921 -0.013958 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6542(9) 0.2930(6) -0.0986(4) 0.090(3) Uani 1 1 d . . . . .
H33 H 0.644639 0.324160 -0.126425 0.108 Uiso 1 1 calc R U . . .
C34 C 0.6117(8) 0.1982(6) -0.1248(4) 0.092(3) Uani 1 1 d . . . . .
H34 H 0.572677 0.163631 -0.170739 0.110 Uiso 1 1 calc R U . . .
C35 C 0.6259(7) 0.1539(5) -0.0841(4) 0.069(3) Uani 1 1 d . . . . .
H35 H 0.595174 0.088501 -0.101952 0.083 Uiso 1 1 calc R U . . .
C36 C 0.6843(6) 0.2030(4) -0.0176(3) 0.0472(18) Uani 1 1 d . . . . .
H36 H 0.694275 0.171142 0.009578 0.057 Uiso 1 1 calc R U . . .
C37 C 0.6394(4) 0.6181(4) 0.3602(3) 0.0245(12) Uani 1 1 d . . . . .
C38 C 0.6218(5) 0.7027(4) 0.3784(3) 0.0280(13) Uani 1 1 d . . . . .
C39 C 0.6494(5) 0.7658(4) 0.4473(3) 0.0334(14) Uani 1 1 d . . . . .
H39 H 0.635618 0.822033 0.458777 0.040 Uiso 1 1 calc R U . . .
C40 C 0.6953(5) 0.7512(4) 0.4994(3) 0.0313(13) Uani 1 1 d . . . . .
C41 C 0.7139(5) 0.6675(4) 0.4806(3) 0.0298(13) Uani 1 1 d . . . . .
H41 H 0.745935 0.654975 0.515135 0.036 Uiso 1 1 calc R U . . .
C42 C 0.6869(4) 0.6020(4) 0.4127(3) 0.0257(12) Uani 1 1 d . . . . .
C43 C 0.5789(5) 0.7277(4) 0.3230(3) 0.0336(14) Uani 1 1 d . . . . .
H43 H 0.548932 0.669071 0.280365 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6687(6) 0.7946(4) 0.3046(3) 0.0358(14) Uani 1 1 d . . . . .
C45 C 0.7764(6) 0.8342(5) 0.3382(4) 0.0504(18) Uani 1 1 d . . . . .
H45 H 0.798280 0.820498 0.374975 0.061 Uiso 1 1 calc R U . . .
C46 C 0.8530(7) 0.8946(5) 0.3179(4) 0.064(2) Uani 1 1 d . . . . .
H46 H 0.926790 0.921803 0.341107 0.077 Uiso 1 1 calc R U . . .
C47 C 0.8226(7) 0.9151(6) 0.2647(4) 0.072(2) Uani 1 1 d . . . . .
H47 H 0.875029 0.956726 0.251736 0.087 Uiso 1 1 calc R U . . .
C48 C 0.7154(7) 0.8748(5) 0.2300(4) 0.063(2) Uani 1 1 d . . . . .
H48 H 0.693850 0.888255 0.193021 0.076 Uiso 1 1 calc R U . . .
C49 C 0.6399(6) 0.8146(5) 0.2501(4) 0.0503(18) Uani 1 1 d . . . . .
H49 H 0.566626 0.786220 0.225854 0.060 Uiso 1 1 calc R U . . .
C50 C 0.4842(5) 0.7631(4) 0.3408(3) 0.0366(15) Uani 1 1 d . . . . .
C51 C 0.5003(6) 0.8555(5) 0.3819(4) 0.0514(19) Uani 1 1 d . . . . .
H51 H 0.572577 0.898724 0.398786 0.062 Uiso 1 1 calc R U . . .
C52 C 0.4119(7) 0.8857(5) 0.3987(4) 0.064(2) Uani 1 1 d . . . . .
H52 H 0.423633 0.948483 0.427109 0.077 Uiso 1 1 calc R U . . .
C53 C 0.3079(7) 0.8224(6) 0.3732(5) 0.075(3) Uani 1 1 d . . . . .
H53 H 0.247008 0.841328 0.385048 0.090 Uiso 1 1 calc R U . . .
C54 C 0.2912(6) 0.7332(6) 0.3311(5) 0.073(3) Uani 1 1 d . . . . .
H54 H 0.218656 0.690979 0.312233 0.088 Uiso 1 1 calc R U . . .
C55 C 0.3782(6) 0.7028(5) 0.3153(4) 0.0506(18) Uani 1 1 d . . . . .
H55 H 0.364785 0.639728 0.286653 0.061 Uiso 1 1 calc R U . . .
C56 C 0.7263(5) 0.8220(4) 0.5750(3) 0.0371(15) Uani 1 1 d . . . . .
C57 C 0.8491(6) 0.8599(6) 0.5963(4) 0.087(3) Uani 1 1 d . . . . .
H57A H 0.875772 0.809846 0.593486 0.130 Uiso 1 1 calc R U . . .
H57B H 0.869282 0.907158 0.643659 0.130 Uiso 1 1 calc R U . . .
H57C H 0.881898 0.887430 0.565424 0.130 Uiso 1 1 calc R U . . .
C58 C 0.6720(8) 0.7780(6) 0.6203(4) 0.095(3) Uani 1 1 d . . . . .
H58A H 0.592782 0.751931 0.604026 0.142 Uiso 1 1 calc R U . . .
H58B H 0.688237 0.824669 0.667799 0.142 Uiso 1 1 calc R U . . .
H58C H 0.699512 0.728779 0.618758 0.142 Uiso 1 1 calc R U . . .
C59 C 0.6887(7) 0.9045(5) 0.5846(4) 0.082(3) Uani 1 1 d . . . . .
H59A H 0.715219 0.929910 0.551369 0.122 Uiso 1 1 calc R U . . .
H59B H 0.718246 0.952198 0.631452 0.122 Uiso 1 1 calc R U . . .
H59C H 0.608674 0.883790 0.576925 0.122 Uiso 1 1 calc R U . . .
C60 C 0.7145(5) 0.5135(4) 0.3944(3) 0.0280(12) Uani 1 1 d . . . . .
H60 H 0.657880 0.464972 0.353926 0.034 Uiso 1 1 calc R U . . .
C61 C 0.7038(5) 0.4791(4) 0.4512(3) 0.0295(13) Uani 1 1 d . . . . .
C62 C 0.7936(5) 0.4754(5) 0.4867(3) 0.0423(17) Uani 1 1 d . . . . .
H62 H 0.864621 0.496365 0.476855 0.051 Uiso 1 1 calc R U . . .
C63 C 0.7779(6) 0.4405(5) 0.5369(3) 0.0502(19) Uani 1 1 d . . . . .
H63 H 0.839293 0.437394 0.560410 0.060 Uiso 1 1 calc R U . . .
C64 C 0.6801(7) 0.4112(5) 0.5534(4) 0.0537(19) Uani 1 1 d . . . . .
H64 H 0.672816 0.388358 0.588187 0.064 Uiso 1 1 calc R U . . .
C65 C 0.5880(6) 0.4144(4) 0.5187(3) 0.0479(17) Uani 1 1 d . . . . .
H65 H 0.517752 0.394412 0.529821 0.057 Uiso 1 1 calc R U . . .
C66 C 0.6028(5) 0.4474(4) 0.4682(3) 0.0363(14) Uani 1 1 d . . . . .
H66 H 0.540715 0.448515 0.443916 0.044 Uiso 1 1 calc R U . . .
C67 C 0.8236(5) 0.5229(4) 0.3702(3) 0.0291(13) Uani 1 1 d . . . . .
C68 C 0.9108(5) 0.6064(4) 0.3944(3) 0.0309(13) Uani 1 1 d . . . . .
H68 H 0.901624 0.660654 0.426356 0.037 Uiso 1 1 calc R U . . .
C69 C 1.0085(5) 0.6119(4) 0.3734(3) 0.0395(15) Uani 1 1 d . . . . .
H69 H 1.066551 0.669618 0.390664 0.047 Uiso 1 1 calc R U . . .
C70 C 1.0238(5) 0.5335(5) 0.3268(3) 0.0411(16) Uani 1 1 d . . . . .
H70 H 1.091897 0.537244 0.311751 0.049 Uiso 1 1 calc R U . . .
C71 C 0.9388(5) 0.4499(5) 0.3025(3) 0.0410(16) Uani 1 1 d . . . . .
H71 H 0.948201 0.395771 0.270607 0.049 Uiso 1 1 calc R U . . .
C72 C 0.8405(5) 0.4451(4) 0.3245(3) 0.0327(14) Uani 1 1 d . . . . .
H72 H 0.783021 0.387179 0.307952 0.039 Uiso 1 1 calc R U . . .
C73 C 0.7596(6) 0.6030(5) 0.1312(4) 0.061(2) Uani 1 1 d D U . . .
H73A H 0.691486 0.608734 0.114003 0.073 Uiso 0.582(10) 1 calc R U P A 1
H73B H 0.784408 0.564071 0.091513 0.073 Uiso 0.582(10) 1 calc R U P A 1
H73C H 0.724098 0.650027 0.139284 0.073 Uiso 0.418(10) 1 calc R U P A 2
H73D H 0.732566 0.555812 0.083321 0.073 Uiso 0.418(10) 1 calc R U P A 2
C74 C 0.8425(10) 0.6930(7) 0.1658(5) 0.049(3) Uani 0.582(10) 1 d D U P A 1
H74A H 0.810364 0.740567 0.189916 0.058 Uiso 0.582(10) 1 calc R U P A 1
H74B H 0.885183 0.711289 0.133093 0.058 Uiso 0.582(10) 1 calc R U P A 1
C74A C 0.8823(11) 0.6467(14) 0.1454(7) 0.065(5) Uani 0.418(10) 1 d D U P A 2
H74C H 0.915784 0.601140 0.119198 0.078 Uiso 0.418(10) 1 calc R U P A 2
H74D H 0.904492 0.699477 0.132131 0.078 Uiso 0.418(10) 1 calc R U P A 2
C75 C 0.9157(6) 0.6774(6) 0.2186(4) 0.069(2) Uani 1 1 d D U . . .
H75A H 0.968042 0.648452 0.196367 0.082 Uiso 0.582(10) 1 calc R U P A 1
H75B H 0.956095 0.736002 0.258735 0.082 Uiso 0.582(10) 1 calc R U P A 1
H75C H 0.919118 0.742030 0.243711 0.082 Uiso 0.418(10) 1 calc R U P A 2
H75D H 0.988406 0.673564 0.228837 0.082 Uiso 0.418(10) 1 calc R U P A 2
C76 C 0.8290(5) 0.6127(5) 0.2390(4) 0.0487(17) Uani 1 1 d . U . . .
H76A H 0.858266 0.569868 0.249478 0.058 Uiso 1 1 calc R U . . .
H76B H 0.803470 0.647935 0.280128 0.058 Uiso 1 1 calc R U . . .
C77 C 0.4467(6) 0.2639(4) 0.0513(3) 0.0465(18) Uani 1 1 d D U . . .
H77A H 0.428243 0.249459 0.091293 0.056 Uiso 0.582(10) 1 calc R U P A 1
H77B H 0.503574 0.237989 0.032945 0.056 Uiso 0.582(10) 1 calc R U P A 1
H77C H 0.399421 0.247820 0.082903 0.056 Uiso 0.418(10) 1 calc R U P A 2
H77D H 0.509991 0.243334 0.053837 0.056 Uiso 0.418(10) 1 calc R U P A 2
C78 C 0.3455(15) 0.2251(14) -0.0041(9) 0.069(6) Uani 0.582(10) 1 d D U P A 1
H78A H 0.345062 0.168133 -0.042432 0.083 Uiso 0.582(10) 1 calc R U P A 1
H78B H 0.278087 0.210945 0.015210 0.083 Uiso 0.582(10) 1 calc R U P A 1
C78A C 0.384(2) 0.2173(19) -0.0214(9) 0.070(8) Uani 0.418(10) 1 d D U P A 2
H78C H 0.413198 0.170776 -0.050774 0.084 Uiso 0.418(10) 1 calc R U P A 2
H78D H 0.305578 0.185890 -0.022080 0.084 Uiso 0.418(10) 1 calc R U P A 2
C79 C 0.3536(14) 0.2990(11) -0.0280(9) 0.070(6) Uani 0.582(10) 1 d D U P A 1
H79A H 0.358198 0.276304 -0.077547 0.084 Uiso 0.582(10) 1 calc R U P A 1
H79B H 0.287515 0.316645 -0.022090 0.084 Uiso 0.582(10) 1 calc R U P A 1
C79A C 0.395(2) 0.2895(12) -0.0467(11) 0.072(8) Uani 0.418(10) 1 d D U P A 2
H79C H 0.321704 0.286554 -0.064679 0.086 Uiso 0.418(10) 1 calc R U P A 2
H79D H 0.437448 0.280766 -0.084408 0.086 Uiso 0.418(10) 1 calc R U P A 2
C80 C 0.4517(7) 0.3802(5) 0.0120(4) 0.065(2) Uani 1 1 d D U . . .
H80A H 0.510393 0.384771 -0.015736 0.078 Uiso 0.582(10) 1 calc R U P A 1
H80B H 0.434288 0.437806 0.026830 0.078 Uiso 0.582(10) 1 calc R U P A 1
H80C H 0.516818 0.415524 -0.000724 0.078 Uiso 0.418(10) 1 calc R U P A 2
H80D H 0.402278 0.416592 0.023400 0.078 Uiso 0.418(10) 1 calc R U P A 2
C81 C 0.3874(5) 0.4138(5) 0.2891(3) 0.0509(18) Uani 1 1 d . . . . .
H81A H 0.417744 0.480567 0.319453 0.061 Uiso 1 1 calc R U . . .
H81B H 0.424904 0.380912 0.306678 0.061 Uiso 1 1 calc R U . . .
C82 C 0.2651(6) 0.3764(5) 0.2860(4) 0.059(2) Uani 1 1 d . . . . .
H82A H 0.238856 0.309100 0.273620 0.071 Uiso 1 1 calc R U . . .
H82B H 0.244085 0.408239 0.330252 0.071 Uiso 1 1 calc R U . . .
C83 C 0.2223(6) 0.3983(5) 0.2295(4) 0.061(2) Uani 1 1 d . . . . .
H83A H 0.144412 0.360382 0.210052 0.073 Uiso 1 1 calc R U . . .
H83B H 0.230594 0.464468 0.246510 0.073 Uiso 1 1 calc R U . . .
C84 C 0.2938(5) 0.3738(5) 0.1772(4) 0.0500(18) Uani 1 1 d . . . . .
H84A H 0.264335 0.307223 0.146403 0.060 Uiso 1 1 calc R U . . .
H84B H 0.299684 0.409858 0.148852 0.060 Uiso 1 1 calc R U . . .
O6 O 1.0639(5) 0.8070(4) 0.5214(3) 0.0814(18) Uani 1 1 d . . . . .
C85 C 1.1036(9) 0.8061(8) 0.5818(6) 0.117(4) Uani 1 1 d . . . . .
H85A H 1.083221 0.850253 0.620916 0.141 Uiso 1 1 calc R U . . .
H85B H 1.184327 0.826185 0.588627 0.141 Uiso 1 1 calc R U . . .
C86 C 1.0583(10) 0.7107(7) 0.5808(5) 0.122(5) Uani 1 1 d . . . . .
H86A H 1.083387 0.668010 0.544504 0.183 Uiso 1 1 calc R U . . .
H86B H 0.978308 0.689621 0.571899 0.183 Uiso 1 1 calc R U . . .
H86C H 1.084014 0.712708 0.625504 0.183 Uiso 1 1 calc R U . . .
C87 C 1.1116(9) 0.8934(7) 0.5153(6) 0.112(4) Uani 1 1 d . . . . .
H87A H 1.189096 0.903782 0.510591 0.134 Uiso 1 1 calc R U . . .
H87B H 1.108164 0.945185 0.556838 0.134 Uiso 1 1 calc R U . . .
C88 C 1.0484(9) 0.8876(7) 0.4536(6) 0.110(4) Uani 1 1 d . . . . .
H88A H 1.059966 0.841453 0.412326 0.165 Uiso 1 1 calc R U . . .
H88B H 1.072684 0.947925 0.451224 0.165 Uiso 1 1 calc R U . . .
H88C H 0.970472 0.869711 0.456304 0.165 Uiso 1 1 calc R U . . .
O7 O 1.0672(9) 0.8479(9) 0.1456(7) 0.099(4) Uani 0.582(10) 1 d D U P A 1
O7A O 1.0723(12) 0.9362(9) 0.1655(7) 0.075(4) Uani 0.418(10) 1 d D U P A 2
C89 C 1.185(3) 0.8463(17) 0.2297(15) 0.132(11) Uani 0.582(10) 1 d D U P A 1
H89A H 1.173530 0.784183 0.194911 0.198 Uiso 0.582(10) 1 calc R U P A 1
H89B H 1.133806 0.842461 0.261614 0.198 Uiso 0.582(10) 1 calc R U P A 1
H89C H 1.260096 0.873772 0.255252 0.198 Uiso 0.582(10) 1 calc R U P A 1
C89A C 1.172(4) 0.8869(17) 0.2370(19) 0.095(9) Uani 0.418(10) 1 d D U P A 2
H89D H 1.159689 0.825177 0.201129 0.142 Uiso 0.418(10) 1 calc R U P A 2
H89E H 1.112522 0.884702 0.263132 0.142 Uiso 0.418(10) 1 calc R U P A 2
H89F H 1.241645 0.907543 0.268046 0.142 Uiso 0.418(10) 1 calc R U P A 2
C90 C 1.1653(16) 0.9060(15) 0.1945(13) 0.117(7) Uani 0.582(10) 1 d D U P A 1
H90A H 1.156056 0.962485 0.228029 0.141 Uiso 0.582(10) 1 calc R U P A 1
H90B H 1.226788 0.924020 0.171280 0.141 Uiso 0.582(10) 1 calc R U P A 1
C90A C 1.1775(18) 0.9546(16) 0.2033(15) 0.085(6) Uani 0.418(10) 1 d D U P A 2
H90C H 1.203596 1.018463 0.239459 0.102 Uiso 0.418(10) 1 calc R U P A 2
H90D H 1.230732 0.949988 0.171612 0.102 Uiso 0.418(10) 1 calc R U P A 2
C91 C 1.0556(8) 0.8770(8) 0.0991(5) 0.110(4) Uani 1 1 d D U . . .
H91A H 1.107917 0.862849 0.067980 0.132 Uiso 0.582(10) 1 calc R U P A 1
H91B H 1.076958 0.945008 0.121731 0.132 Uiso 0.582(10) 1 calc R U P A 1
H91C H 1.075260 0.823637 0.098161 0.132 Uiso 0.418(10) 1 calc R U P A 2
H91D H 1.108005 0.908068 0.076229 0.132 Uiso 0.418(10) 1 calc R U P A 2
C92 C 0.9450(8) 0.8398(6) 0.0559(5) 0.090(3) Uani 1 1 d D U . . .
H92A H 0.937760 0.782655 0.016175 0.135 Uiso 1 1 calc R U . . .
H92B H 0.935577 0.885332 0.039712 0.135 Uiso 1 1 calc R U . . .
H92C H 0.889127 0.826822 0.083308 0.135 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
12 -21 2 0.0297
-18 8 -6 0.0211
2 17 6 0.0281
17 -5 6 0.0170
-16 -5 5 0.0469
1 10 -30 0.1173
-1 -9 30 0.0974
-12 20 0 0.0379
2 -20 -5 0.0284
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O1 108.16(14) . . ?
O2 Dy1 O3 85.21(14) . . ?
O1 Dy1 O3 91.39(14) . . ?
O2 Dy1 O5 84.28(15) . . ?
O1 Dy1 O5 98.92(15) . . ?
O3 Dy1 O5 167.14(14) . . ?
O2 Dy1 O4 167.35(14) . . ?
O1 Dy1 O4 80.84(14) . . ?
O3 Dy1 O4 103.78(14) . . ?
O5 Dy1 O4 85.55(15) . . ?
O2 Dy1 Cl1 95.78(10) . . ?
O1 Dy1 Cl1 155.54(11) . . ?
O3 Dy1 Cl1 85.60(10) . . ?
O5 Dy1 Cl1 88.10(11) . . ?
O4 Dy1 Cl1 76.36(10) . . ?
C1 O1 Dy1 170.1(4) . . ?
C37 O2 Dy1 173.9(3) . . ?
C73 O3 C76 109.2(5) . . ?
C73 O3 Dy1 128.1(4) . . ?
C76 O3 Dy1 119.7(3) . . ?
C80 O4 C77 108.2(5) . . ?
C80 O4 Dy1 134.0(4) . . ?
C77 O4 Dy1 117.7(3) . . ?
C81 O5 C84 109.0(5) . . ?
C81 O5 Dy1 122.0(4) . . ?
C84 O5 Dy1 123.8(4) . . ?
O1 C1 C6 121.2(5) . . ?
O1 C1 C2 120.3(5) . . ?
C6 C1 C2 118.5(5) . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 C7 121.6(5) . . ?
C1 C2 C7 119.1(5) . . ?
C2 C3 C4 123.8(5) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C5 116.5(5) . . ?
C3 C4 C20 120.8(5) . . ?
C5 C4 C20 122.7(5) . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 C24 117.8(5) . . ?
C1 C6 C24 122.3(5) . . ?
C2 C7 C14 110.8(5) . . ?
C2 C7 C8 113.3(4) . . ?
C14 C7 C8 110.6(5) . . ?
C2 C7 H7 107.3 . . ?
C14 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C13 C8 C9 117.5(5) . . ?
C13 C8 C7 120.0(5) . . ?
C9 C8 C7 122.6(5) . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 121.8(6) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C19 116.9(6) . . ?
C15 C14 C7 123.4(5) . . ?
C19 C14 C7 119.7(5) . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 121.1(7) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 121.8(7) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
C21 C20 C4 109.3(5) . . ?
C21 C20 C22 108.5(5) . . ?
C4 C20 C22 112.5(5) . . ?
C21 C20 C23 109.2(5) . . ?
C4 C20 C23 109.2(5) . . ?
C22 C20 C23 108.2(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 C25 112.5(5) . . ?
C6 C24 C31 111.9(5) . . ?
C25 C24 C31 112.7(5) . . ?
C6 C24 H24 106.4 . . ?
C25 C24 H24 106.4 . . ?
C31 C24 H24 106.4 . . ?
C30 C25 C26 117.3(7) . . ?
C30 C25 C24 118.9(6) . . ?
C26 C25 C24 123.7(6) . . ?
C25 C26 C27 119.9(8) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 121.5(9) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.0(9) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.6(8) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C36 C31 C32 118.1(6) . . ?
C36 C31 C24 122.3(5) . . ?
C32 C31 C24 119.5(6) . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 119.8(7) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 119.6(8) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 121.0(7) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.3(6) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O2 C37 C42 119.9(4) . . ?
O2 C37 C38 122.3(5) . . ?
C42 C37 C38 117.8(5) . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 C43 120.2(5) . . ?
C37 C38 C43 120.4(5) . . ?
C40 C39 C38 123.7(5) . . ?
C40 C39 H39 118.1 . . ?
C38 C39 H39 118.1 . . ?
C39 C40 C41 116.5(5) . . ?
C39 C40 C56 123.0(5) . . ?
C41 C40 C56 120.5(5) . . ?
C42 C41 C40 122.0(5) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 C37 120.6(5) . . ?
C41 C42 C60 119.8(5) . . ?
C37 C42 C60 119.5(5) . . ?
C50 C43 C38 112.4(5) . . ?
C50 C43 C44 111.2(5) . . ?
C38 C43 C44 113.2(5) . . ?
C50 C43 H43 106.5 . . ?
C38 C43 H43 106.5 . . ?
C44 C43 H43 106.5 . . ?
C45 C44 C49 118.6(7) . . ?
C45 C44 C43 123.7(6) . . ?
C49 C44 C43 117.6(6) . . ?
C44 C45 C46 119.8(7) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 120.8(8) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 119.9(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 119.1(8) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C44 121.7(7) . . ?
C48 C49 H49 119.1 . . ?
C44 C49 H49 119.1 . . ?
C55 C50 C51 117.8(6) . . ?
C55 C50 C43 119.6(6) . . ?
C51 C50 C43 122.5(6) . . ?
C50 C51 C52 121.3(7) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C53 C52 C51 118.6(7) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C54 C53 C52 120.6(7) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 121.0(8) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 120.6(7) . . ?
C50 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C58 C56 C57 111.6(7) . . ?
C58 C56 C40 110.2(6) . . ?
C57 C56 C40 109.2(5) . . ?
C58 C56 C59 107.4(6) . . ?
C57 C56 C59 107.1(6) . . ?
C40 C56 C59 111.3(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C67 113.6(4) . . ?
C61 C60 C42 112.5(4) . . ?
C67 C60 C42 111.8(5) . . ?
C61 C60 H60 106.1 . . ?
C67 C60 H60 106.1 . . ?
C42 C60 H60 106.1 . . ?
C66 C61 C62 117.4(6) . . ?
C66 C61 C60 120.6(5) . . ?
C62 C61 C60 122.0(6) . . ?
C63 C62 C61 119.2(6) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C64 C63 C62 122.8(7) . . ?
C64 C63 H63 118.6 . . ?
C62 C63 H63 118.6 . . ?
C63 C64 C65 119.5(7) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 118.0(7) . . ?
C66 C65 H65 121.0 . . ?
C64 C65 H65 121.0 . . ?
C65 C66 C61 123.2(6) . . ?
C65 C66 H66 118.4 . . ?
C61 C66 H66 118.4 . . ?
C72 C67 C68 117.5(6) . . ?
C72 C67 C60 119.4(5) . . ?
C68 C67 C60 123.0(5) . . ?
C69 C68 C67 121.6(5) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C68 C69 C70 120.3(6) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 119.2(6) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C72 C71 C70 120.0(6) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 121.5(6) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
O3 C73 C74 108.1(7) . . ?
O3 C73 C74A 103.0(8) . . ?
O3 C73 H73A 110.1 . . ?
C74 C73 H73A 110.1 . . ?
O3 C73 H73B 110.1 . . ?
C74 C73 H73B 110.1 . . ?
H73A C73 H73B 108.4 . . ?
O3 C73 H73C 111.2 . . ?
C74A C73 H73C 111.2 . . ?
O3 C73 H73D 111.2 . . ?
C74A C73 H73D 111.2 . . ?
H73C C73 H73D 109.1 . . ?
C73 C74 C75 101.9(7) . . ?
C73 C74 H74A 111.4 . . ?
C75 C74 H74A 111.4 . . ?
C73 C74 H74B 111.4 . . ?
C75 C74 H74B 111.4 . . ?
H74A C74 H74B 109.2 . . ?
C75 C74A C73 105.8(10) . . ?
C75 C74A H74C 110.6 . . ?
C73 C74A H74C 110.6 . . ?
C75 C74A H74D 110.6 . . ?
C73 C74A H74D 110.6 . . ?
H74C C74A H74D 108.7 . . ?
C74A C75 C76 105.1(8) . . ?
C76 C75 C74 100.9(7) . . ?
C76 C75 H75A 111.6 . . ?
C74 C75 H75A 111.6 . . ?
C76 C75 H75B 111.6 . . ?
C74 C75 H75B 111.6 . . ?
H75A C75 H75B 109.4 . . ?
C74A C75 H75C 110.7 . . ?
C76 C75 H75C 110.7 . . ?
C74A C75 H75D 110.7 . . ?
C76 C75 H75D 110.7 . . ?
H75C C75 H75D 108.8 . . ?
O3 C76 C75 105.7(6) . . ?
O3 C76 H76A 110.6 . . ?
C75 C76 H76A 110.6 . . ?
O3 C76 H76B 110.6 . . ?
C75 C76 H76B 110.6 . . ?
H76A C76 H76B 108.7 . . ?
O4 C77 C78A 107.6(12) . . ?
O4 C77 C78 104.6(9) . . ?
O4 C77 H77A 110.8 . . ?
C78 C77 H77A 110.8 . . ?
O4 C77 H77B 110.8 . . ?
C78 C77 H77B 110.8 . . ?
H77A C77 H77B 108.9 . . ?
O4 C77 H77C 110.2 . . ?
C78A C77 H77C 110.2 . . ?
O4 C77 H77D 110.2 . . ?
C78A C77 H77D 110.2 . . ?
H77C C77 H77D 108.5 . . ?
C79 C78 C77 104.9(13) . . ?
C79 C78 H78A 110.8 . . ?
C77 C78 H78A 110.8 . . ?
C79 C78 H78B 110.8 . . ?
C77 C78 H78B 110.8 . . ?
H78A C78 H78B 108.8 . . ?
C79A C78A C77 107.2(18) . . ?
C79A C78A H78C 110.3 . . ?
C77 C78A H78C 110.3 . . ?
C79A C78A H78D 110.3 . . ?
C77 C78A H78D 110.3 . . ?
H78C C78A H78D 108.5 . . ?
C80 C79 C78 109.8(13) . . ?
C80 C79 H79A 109.7 . . ?
C78 C79 H79A 109.7 . . ?
C80 C79 H79B 109.7 . . ?
C78 C79 H79B 109.7 . . ?
H79A C79 H79B 108.2 . . ?
C78A C79A C80 107.8(18) . . ?
C78A C79A H79C 110.2 . . ?
C80 C79A H79C 110.2 . . ?
C78A C79A H79D 110.2 . . ?
C80 C79A H79D 110.2 . . ?
H79C C79A H79D 108.5 . . ?
O4 C80 C79 104.6(9) . . ?
O4 C80 C79A 108.8(12) . . ?
O4 C80 H80A 110.8 . . ?
C79 C80 H80A 110.8 . . ?
O4 C80 H80B 110.8 . . ?
C79 C80 H80B 110.8 . . ?
H80A C80 H80B 108.9 . . ?
O4 C80 H80C 109.9 . . ?
C79A C80 H80C 109.9 . . ?
O4 C80 H80D 109.9 . . ?
C79A C80 H80D 109.9 . . ?
H80C C80 H80D 108.3 . . ?
O5 C81 C82 104.9(6) . . ?
O5 C81 H81A 110.8 . . ?
C82 C81 H81A 110.8 . . ?
O5 C81 H81B 110.8 . . ?
C82 C81 H81B 110.8 . . ?
H81A C81 H81B 108.8 . . ?
C83 C82 C81 101.3(6) . . ?
C83 C82 H82A 111.5 . . ?
C81 C82 H82A 111.5 . . ?
C83 C82 H82B 111.5 . . ?
C81 C82 H82B 111.5 . . ?
H82A C82 H82B 109.3 . . ?
C84 C83 C82 102.5(5) . . ?
C84 C83 H83A 111.3 . . ?
C82 C83 H83A 111.3 . . ?
C84 C83 H83B 111.3 . . ?
C82 C83 H83B 111.3 . . ?
H83A C83 H83B 109.2 . . ?
O5 C84 C83 104.6(5) . . ?
O5 C84 H84A 110.8 . . ?
C83 C84 H84A 110.8 . . ?
O5 C84 H84B 110.8 . . ?
C83 C84 H84B 110.8 . . ?
H84A C84 H84B 108.9 . . ?
C85 O6 C87 114.5(9) . . ?
O6 C85 C86 111.0(9) . . ?
O6 C85 H85A 109.4 . . ?
C86 C85 H85A 109.4 . . ?
O6 C85 H85B 109.4 . . ?
C86 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O6 C87 C88 107.4(9) . . ?
O6 C87 H87A 110.2 . . ?
C88 C87 H87A 110.2 . . ?
O6 C87 H87B 110.2 . . ?
C88 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C91 O7 C90 111.4(12) . . ?
C91 O7A C90A 112.8(17) . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90A C89A H89D 109.5 . . ?
C90A C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
C90A C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
O7 C90 C89 103.8(16) . . ?
O7 C90 H90A 111.0 . . ?
C89 C90 H90A 111.0 . . ?
O7 C90 H90B 111.0 . . ?
C89 C90 H90B 111.0 . . ?
H90A C90 H90B 109.0 . . ?
O7A C90A C89A 112(2) . . ?
O7A C90A H90C 109.2 . . ?
C89A C90A H90C 109.2 . . ?
O7A C90A H90D 109.2 . . ?
C89A C90A H90D 109.2 . . ?
H90C C90A H90D 107.9 . . ?
O7 C91 C92 117.4(11) . . ?
O7A C91 C92 119.4(12) . . ?
O7 C91 H91A 107.9 . . ?
C92 C91 H91A 107.9 . . ?
O7 C91 H91B 107.9 . . ?
C92 C91 H91B 107.9 . . ?
H91A C91 H91B 107.2 . . ?
O7A C91 H91C 107.5 . . ?
C92 C91 H91C 107.5 . . ?
O7A C91 H91D 107.5 . . ?
C92 C91 H91D 107.5 . . ?
H91C C91 H91D 107.0 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.109(4) . ?
Dy1 O1 2.141(3) . ?
Dy1 O3 2.375(4) . ?
Dy1 O5 2.398(4) . ?
Dy1 O4 2.420(4) . ?
Dy1 Cl1 2.6462(14) . ?
O1 C1 1.350(6) . ?
O2 C37 1.345(6) . ?
O3 C73 1.438(7) . ?
O3 C76 1.459(7) . ?
O4 C80 1.455(7) . ?
O4 C77 1.474(7) . ?
O5 C81 1.462(7) . ?
O5 C84 1.464(7) . ?
C1 C6 1.404(8) . ?
C1 C2 1.417(7) . ?
C2 C3 1.380(7) . ?
C2 C7 1.515(8) . ?
C3 C4 1.381(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(7) . ?
C4 C20 1.536(7) . ?
C5 C6 1.403(7) . ?
C5 H5 0.9500 . ?
C6 C24 1.520(7) . ?
C7 C14 1.520(8) . ?
C7 C8 1.529(7) . ?
C7 H7 1.0000 . ?
C8 C13 1.379(8) . ?
C8 C9 1.394(7) . ?
C9 C10 1.375(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.386(8) . ?
C14 C19 1.413(8) . ?
C15 C16 1.388(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.526(8) . ?
C20 C22 1.537(8) . ?
C20 C23 1.544(8) . ?
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 C25 1.532(8) . ?
C24 C31 1.533(8) . ?
C24 H24 1.0000 . ?
C25 C30 1.372(9) . ?
C25 C26 1.387(9) . ?
C26 C27 1.390(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.335(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.358(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.377(8) . ?
C31 C32 1.401(8) . ?
C32 C33 1.374(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.405(7) . ?
C37 C38 1.407(7) . ?
C38 C39 1.397(8) . ?
C38 C43 1.528(7) . ?
C39 C40 1.372(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(7) . ?
C40 C56 1.540(8) . ?
C41 C42 1.393(7) . ?
C41 H41 0.9500 . ?
C42 C60 1.534(7) . ?
C43 C50 1.526(8) . ?
C43 C44 1.535(8) . ?
C43 H43 1.0000 . ?
C44 C45 1.383(9) . ?
C44 C49 1.390(8) . ?
C45 C46 1.401(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(10) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.379(9) . ?
C50 C51 1.398(8) . ?
C51 C52 1.400(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.358(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(9) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C58 1.502(9) . ?
C56 C57 1.509(9) . ?
C56 C59 1.542(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.519(7) . ?
C60 C67 1.518(8) . ?
C60 H60 1.0000 . ?
C61 C66 1.384(8) . ?
C61 C62 1.397(8) . ?
C62 C63 1.394(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.335(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.407(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.385(7) . ?
C67 C68 1.395(8) . ?
C68 C69 1.359(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.375(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.442(10) . ?
C73 C74A 1.507(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C74 C75 1.588(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74A C75 1.446(12) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C75 C76 1.515(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78A 1.508(13) . ?
C77 C78 1.525(12) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 H77C 0.9900 . ?
C77 H77D 0.9900 . ?
C78 C79 1.479(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78A C79A 1.466(13) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C79 C80 1.477(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79A C80 1.488(13) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 H80C 0.9900 . ?
C80 H80D 0.9900 . ?
C81 C82 1.516(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.515(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.504(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O6 C85 1.373(11) . ?
O6 C87 1.443(11) . ?
C85 C86 1.511(14) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.477(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O7 C91 1.278(11) . ?
O7 C90 1.426(16) . ?
O7A C91 1.347(13) . ?
O7A C90A 1.444(17) . ?
C89 C90 1.523(16) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89A C90A 1.538(17) . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C91 C92 1.491(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 H91C 0.9900 . ?
C91 H91D 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 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
O1 C1 C2 C3 -173.9(5) . . . . ?
C6 C1 C2 C3 6.3(8) . . . . ?
O1 C1 C2 C7 9.9(8) . . . . ?
C6 C1 C2 C7 -169.8(5) . . . . ?
C1 C2 C3 C4 -3.4(9) . . . . ?
C7 C2 C3 C4 172.6(5) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C2 C3 C4 C20 179.8(5) . . . . ?
C3 C4 C5 C6 2.1(9) . . . . ?
C20 C4 C5 C6 -178.5(5) . . . . ?
C4 C5 C6 C1 0.8(9) . . . . ?
C4 C5 C6 C24 -173.7(5) . . . . ?
O1 C1 C6 C5 175.2(5) . . . . ?
C2 C1 C6 C5 -5.1(8) . . . . ?
O1 C1 C6 C24 -10.5(8) . . . . ?
C2 C1 C6 C24 169.2(5) . . . . ?
C3 C2 C7 C14 -102.0(6) . . . . ?
C1 C2 C7 C14 74.0(6) . . . . ?
C3 C2 C7 C8 22.9(7) . . . . ?
C1 C2 C7 C8 -161.0(5) . . . . ?
C2 C7 C8 C13 88.4(6) . . . . ?
C14 C7 C8 C13 -146.5(6) . . . . ?
C2 C7 C8 C9 -91.4(7) . . . . ?
C14 C7 C8 C9 33.7(7) . . . . ?
C13 C8 C9 C10 -1.1(9) . . . . ?
C7 C8 C9 C10 178.7(6) . . . . ?
C8 C9 C10 C11 0.7(10) . . . . ?
C9 C10 C11 C12 0.8(10) . . . . ?
C10 C11 C12 C13 -1.9(10) . . . . ?
C9 C8 C13 C12 0.0(9) . . . . ?
C7 C8 C13 C12 -179.8(5) . . . . ?
C11 C12 C13 C8 1.5(10) . . . . ?
C2 C7 C14 C15 24.6(7) . . . . ?
C8 C7 C14 C15 -101.8(6) . . . . ?
C2 C7 C14 C19 -157.9(5) . . . . ?
C8 C7 C14 C19 75.7(6) . . . . ?
C19 C14 C15 C16 1.1(9) . . . . ?
C7 C14 C15 C16 178.6(5) . . . . ?
C14 C15 C16 C17 0.1(10) . . . . ?
C15 C16 C17 C18 -0.6(10) . . . . ?
C16 C17 C18 C19 -0.1(11) . . . . ?
C17 C18 C19 C14 1.3(11) . . . . ?
C15 C14 C19 C18 -1.8(9) . . . . ?
C7 C14 C19 C18 -179.4(6) . . . . ?
C3 C4 C20 C21 -68.4(7) . . . . ?
C5 C4 C20 C21 112.3(6) . . . . ?
C3 C4 C20 C22 171.0(5) . . . . ?
C5 C4 C20 C22 -8.3(8) . . . . ?
C3 C4 C20 C23 50.9(7) . . . . ?
C5 C4 C20 C23 -128.4(6) . . . . ?
C5 C6 C24 C25 -41.8(7) . . . . ?
C1 C6 C24 C25 143.8(6) . . . . ?
C5 C6 C24 C31 86.2(7) . . . . ?
C1 C6 C24 C31 -88.2(7) . . . . ?
C6 C24 C25 C30 -65.9(7) . . . . ?
C31 C24 C25 C30 166.5(5) . . . . ?
C6 C24 C25 C26 112.5(7) . . . . ?
C31 C24 C25 C26 -15.1(8) . . . . ?
C30 C25 C26 C27 1.6(10) . . . . ?
C24 C25 C26 C27 -176.8(7) . . . . ?
C25 C26 C27 C28 -1.0(14) . . . . ?
C26 C27 C28 C29 -1.2(15) . . . . ?
C27 C28 C29 C30 2.7(13) . . . . ?
C26 C25 C30 C29 0.0(10) . . . . ?
C24 C25 C30 C29 178.4(6) . . . . ?
C28 C29 C30 C25 -2.1(12) . . . . ?
C6 C24 C31 C36 -18.6(8) . . . . ?
C25 C24 C31 C36 109.2(7) . . . . ?
C6 C24 C31 C32 162.5(6) . . . . ?
C25 C24 C31 C32 -69.6(8) . . . . ?
C36 C31 C32 C33 -1.9(12) . . . . ?
C24 C31 C32 C33 177.0(8) . . . . ?
C31 C32 C33 C34 1.6(15) . . . . ?
C32 C33 C34 C35 0.1(16) . . . . ?
C33 C34 C35 C36 -1.3(15) . . . . ?
C32 C31 C36 C35 0.7(11) . . . . ?
C24 C31 C36 C35 -178.2(7) . . . . ?
C34 C35 C36 C31 0.9(13) . . . . ?
O2 C37 C38 C39 179.0(5) . . . . ?
C42 C37 C38 C39 -1.5(8) . . . . ?
O2 C37 C38 C43 -4.4(8) . . . . ?
C42 C37 C38 C43 175.2(5) . . . . ?
C37 C38 C39 C40 1.2(9) . . . . ?
C43 C38 C39 C40 -175.4(5) . . . . ?
C38 C39 C40 C41 -0.3(9) . . . . ?
C38 C39 C40 C56 179.4(6) . . . . ?
C39 C40 C41 C42 -0.3(9) . . . . ?
C56 C40 C41 C42 -180.0(6) . . . . ?
C40 C41 C42 C37 0.0(9) . . . . ?
C40 C41 C42 C60 176.9(5) . . . . ?
O2 C37 C42 C41 -179.6(5) . . . . ?
C38 C37 C42 C41 0.9(8) . . . . ?
O2 C37 C42 C60 3.5(8) . . . . ?
C38 C37 C42 C60 -176.0(5) . . . . ?
C39 C38 C43 C50 -51.2(8) . . . . ?
C37 C38 C43 C50 132.2(6) . . . . ?
C39 C38 C43 C44 75.8(7) . . . . ?
C37 C38 C43 C44 -100.8(6) . . . . ?
C50 C43 C44 C45 123.0(6) . . . . ?
C38 C43 C44 C45 -4.7(8) . . . . ?
C50 C43 C44 C49 -58.5(7) . . . . ?
C38 C43 C44 C49 173.8(5) . . . . ?
C49 C44 C45 C46 1.4(10) . . . . ?
C43 C44 C45 C46 180.0(6) . . . . ?
C44 C45 C46 C47 -0.1(12) . . . . ?
C45 C46 C47 C48 -0.8(13) . . . . ?
C46 C47 C48 C49 0.4(13) . . . . ?
C47 C48 C49 C44 0.9(12) . . . . ?
C45 C44 C49 C48 -1.8(10) . . . . ?
C43 C44 C49 C48 179.5(6) . . . . ?
C38 C43 C50 C55 -95.2(7) . . . . ?
C44 C43 C50 C55 136.6(6) . . . . ?
C38 C43 C50 C51 85.4(7) . . . . ?
C44 C43 C50 C51 -42.7(8) . . . . ?
C55 C50 C51 C52 2.1(10) . . . . ?
C43 C50 C51 C52 -178.6(6) . . . . ?
C50 C51 C52 C53 -0.8(12) . . . . ?
C51 C52 C53 C54 -1.7(14) . . . . ?
C52 C53 C54 C55 2.8(14) . . . . ?
C51 C50 C55 C54 -1.0(11) . . . . ?
C43 C50 C55 C54 179.6(6) . . . . ?
C53 C54 C55 C50 -1.4(13) . . . . ?
C39 C40 C56 C58 124.7(7) . . . . ?
C41 C40 C56 C58 -55.6(8) . . . . ?
C39 C40 C56 C57 -112.3(7) . . . . ?
C41 C40 C56 C57 67.3(8) . . . . ?
C39 C40 C56 C59 5.6(9) . . . . ?
C41 C40 C56 C59 -174.7(6) . . . . ?
C41 C42 C60 C61 35.1(7) . . . . ?
C37 C42 C60 C61 -148.0(5) . . . . ?
C41 C42 C60 C67 -94.2(6) . . . . ?
C37 C42 C60 C67 82.7(6) . . . . ?
C67 C60 C61 C66 -165.6(5) . . . . ?
C42 C60 C61 C66 66.0(7) . . . . ?
C67 C60 C61 C62 12.5(8) . . . . ?
C42 C60 C61 C62 -115.8(6) . . . . ?
C66 C61 C62 C63 0.1(9) . . . . ?
C60 C61 C62 C63 -178.1(6) . . . . ?
C61 C62 C63 C64 -0.9(11) . . . . ?
C62 C63 C64 C65 0.6(11) . . . . ?
C63 C64 C65 C66 0.5(10) . . . . ?
C64 C65 C66 C61 -1.4(10) . . . . ?
C62 C61 C66 C65 1.1(9) . . . . ?
C60 C61 C66 C65 179.3(5) . . . . ?
C61 C60 C67 C72 79.9(7) . . . . ?
C42 C60 C67 C72 -151.4(5) . . . . ?
C61 C60 C67 C68 -97.0(6) . . . . ?
C42 C60 C67 C68 31.7(7) . . . . ?
C72 C67 C68 C69 0.9(8) . . . . ?
C60 C67 C68 C69 177.9(5) . . . . ?
C67 C68 C69 C70 0.0(9) . . . . ?
C68 C69 C70 C71 -0.4(9) . . . . ?
C69 C70 C71 C72 0.0(9) . . . . ?
C70 C71 C72 C67 0.9(9) . . . . ?
C68 C67 C72 C71 -1.3(9) . . . . ?
C60 C67 C72 C71 -178.4(5) . . . . ?
C76 O3 C73 C74 -15.4(9) . . . . ?
Dy1 O3 C73 C74 144.5(6) . . . . ?
C76 O3 C73 C74A 26.7(11) . . . . ?
Dy1 O3 C73 C74A -173.3(9) . . . . ?
O3 C73 C74 C75 32.7(9) . . . . ?
O3 C73 C74A C75 -34.1(15) . . . . ?
C73 C74A C75 C76 28.2(16) . . . . ?
C73 C74 C75 C76 -37.1(9) . . . . ?
C73 O3 C76 C75 -10.0(7) . . . . ?
Dy1 O3 C76 C75 -171.8(4) . . . . ?
C74A C75 C76 O3 -11.8(12) . . . . ?
C74 C75 C76 O3 28.4(8) . . . . ?
C80 O4 C77 C78A -3.0(15) . . . . ?
Dy1 O4 C77 C78A 173.0(14) . . . . ?
C80 O4 C77 C78 -28.4(11) . . . . ?
Dy1 O4 C77 C78 147.6(10) . . . . ?
O4 C77 C78 C79 18.1(15) . . . . ?
O4 C77 C78A C79A 6(2) . . . . ?
C77 C78 C79 C80 -2.1(19) . . . . ?
C77 C78A C79A C80 -7(3) . . . . ?
C77 O4 C80 C79 27.0(11) . . . . ?
Dy1 O4 C80 C79 -148.0(9) . . . . ?
C77 O4 C80 C79A -1.3(16) . . . . ?
Dy1 O4 C80 C79A -176.3(14) . . . . ?
C78 C79 C80 O4 -15.0(16) . . . . ?
C78A C79A C80 O4 5(2) . . . . ?
C84 O5 C81 C82 13.5(7) . . . . ?
Dy1 O5 C81 C82 169.0(4) . . . . ?
O5 C81 C82 C83 -34.1(7) . . . . ?
C81 C82 C83 C84 41.7(7) . . . . ?
C81 O5 C84 C83 13.0(7) . . . . ?
Dy1 O5 C84 C83 -142.0(4) . . . . ?
C82 C83 C84 O5 -34.2(7) . . . . ?
C87 O6 C85 C86 -174.1(8) . . . . ?
C85 O6 C87 C88 -171.1(8) . . . . ?
C91 O7 C90 C89 -161.7(18) . . . . ?
C91 O7A C90A C89A -90(2) . . . . ?
C90 O7 C91 C92 -163.9(15) . . . . ?
C90A O7A C91 C92 170.7(12) . . . . ?
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
11.9697 -20.7675 1.5602 0.0064 0.0639 0.9979
-17.8792 8.3181 -5.6382 -0.7834 -0.0628 -0.6183
2.1430 17.2017 5.8492 0.7558 0.0589 -0.6521
17.4075 -5.0040 6.3691 0.8753 0.0699 0.4785
-16.0111 -4.8610 4.9366 -0.9269 0.3241 -0.2068
0.6726 10.3721 -29.9809 -0.1299 -0.9904 -0.0475
-1.3533 -9.2457 30.0344 0.1301 0.9915 -0.0088
-12.0633 20.2858 0.1060 0.0008 -0.0089 -1.0000
2.2969 -19.5870 -4.5399 -0.5729 -0.0442 0.8184
