#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:06:28 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717437.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_7717437
loop_
_publ_author_name
'Liu, Cai-Ming'
'Hao, Xiang'
'Hu, Zhao-Bo'
'Wen, He-Rui'
_publ_section_title
;
 Solvent-dependent Ln(III) clusters assembled by immobilization of
 CO₂ in air: zero-field single-molecule magnets and magnetic
 refrigerant materials.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              96
_journal_page_last               107
_journal_paper_doi               10.1039/d4dt02310b
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C66 H54 Dy5 F5 N20 O22, 3(C H4 O), 3.5(H2 O)'
_chemical_formula_sum            'C69 H73 Dy5 F5 N20 O28.5'
_chemical_formula_weight         2545.95
_chemical_properties_physical    Efflorescent
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                105.243(2)
_cell_angle_beta                 102.278(2)
_cell_angle_gamma                100.5150(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4896(3)
_cell_length_b                   17.1556(3)
_cell_length_c                   19.5110(5)
_cell_measurement_reflns_used    30709
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      30.9710
_cell_measurement_theta_min      1.6660
_cell_volume                     4423.73(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_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    -44.00 -17.00   0.50    7.50    --    5.00  45.00 168.64   54
  2  ω    -14.00  77.00   0.50    7.50    --  -10.70  45.00  77.28  182
  3  ω     -3.00  23.00   0.50    7.50    --  -10.70  45.00  30.00   52
  4  ω    -94.00 -62.00   0.50    7.50    --  -10.70  45.00 -19.89   64
  5  ω     22.00  64.00   0.50    7.50    --  -10.70  45.00 -19.89   84
  6  ω    -55.00 -29.00   0.50    7.50    --  -10.70  45.00  30.00   52
  7  ω    -99.00 -15.00   0.50    7.50    --  -10.70  45.00 150.00  168
  8  ω    -99.00 -34.00   0.50    7.50    --  -10.70  45.00  77.28  130
  9  ω    -91.00  78.00   0.50    7.50    --  -10.70  45.00 171.72  338
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0120580000
_diffrn_orient_matrix_UB_12      0.0436401000
_diffrn_orient_matrix_UB_13      0.0181785000
_diffrn_orient_matrix_UB_21      -0.0502498000
_diffrn_orient_matrix_UB_22      -0.0015564000
_diffrn_orient_matrix_UB_23      -0.0044747000
_diffrn_orient_matrix_UB_31      0.0032963000
_diffrn_orient_matrix_UB_32      -0.0074114000
_diffrn_orient_matrix_UB_33      0.0344266000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0310
_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       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.530
_diffrn_reflns_theta_max         24.530
_diffrn_reflns_theta_min         1.599
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       plate
_exptl_crystal_F_000             2456
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         14744
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0382
_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)+(0.0628P)²+27.7934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12858
_reflns_number_total             14744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02310b2.cif
_cod_data_source_block           new
_cod_depositor_comments
'Adding full bibliography for 7717437--7717440.cif.'
_cod_original_cell_volume        4423.73(17)
_cod_original_formula_sum        'C69 H73 Dy5 F5 N20 O28.50'
_cod_database_code               7717437
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOFDy
_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 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Restrained distances
 O19-H19A
 0.85 with sigma of 0.01
 O20-H20
 0.85 with sigma of 0.01
 O21-C65
 1.43 with sigma of 0.01
 O21-H21
 0.85 with sigma of 0.01
 C71-O27
 1.43 with sigma of 0.01
 Dy4-H19A
 2.840214 with sigma of 0.02
 C66-H20
 1.891717 with sigma of 0.02
 Dy4-H20
 2.887304 with sigma of 0.02
 C64-H19A
 1.895834 with sigma of 0.02
 Dy4-H21
 2.872157 with sigma of 0.02
 C65-H21
 1.858101 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq, Uanis(O7W) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C4) \\sim Ueq, Uanis(O4WB) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O4WA)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4WB) = Uanis(O4W) = Uanis(O4WA)
3. Others
 Fixed Sof: O3W(0.5) H3WA(0.5) H3WB(0.5) O7W(0.5) H7WA(0.5) H7WB(0.5) O6W(0.5)
 H6WA(0.5) H6WB(0.5) O4W(0.3333) O4WA(0.3333) O4WB(0.3333)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O17(H17A), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O7W(H7WA,H7WB),
 O6W(H6WA,H6WB)
4.b Ternary CH refined with riding coordinates:
 O18(H18)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28),
  C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C38(H38), C40(H40),
 C41(H41), C43(H43), C46(H46), C47(H47), C48(H48), C50(H50), C52(H52), C53(H53),
  C55(H55), C58(H58), C59(H59), C60(H60)
4.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C)
4.e Idealised tetrahedral OH refined as rotating group:
 O22(H22A), O24(H24A), O27(H27)
;
_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 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.701
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
C1 C 0.3643(5) 0.1402(4) 0.0693(4) 0.0349(16) Uani 1 1 d . . . . .
C2 C 0.2780(6) 0.0942(5) 0.0137(5) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.232125 0.121939 -0.004859 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2603(7) 0.0088(5) -0.0135(7) 0.079(4) Uani 1 1 d . . . . .
C4 C 0.3242(8) -0.0359(7) 0.0080(6) 0.070(3) Uani 1 1 d . U . . .
H4 H 0.311405 -0.094486 -0.014259 0.085 Uiso 1 1 calc R U . . .
C5 C 0.4077(7) 0.0087(5) 0.0634(6) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.451866 -0.021089 0.080765 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4313(5) 0.0953(4) 0.0957(4) 0.0360(16) Uani 1 1 d . . . . .
C7 C 0.5181(5) 0.1348(4) 0.1548(4) 0.0318(15) Uani 1 1 d . . . . .
H7 H 0.554469 0.099367 0.171445 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6723(5) 0.3113(4) 0.2779(4) 0.0285(14) Uani 1 1 d . . . . .
C9 C 0.7583(5) 0.3372(4) 0.3424(4) 0.0285(14) Uani 1 1 d . . . . .
C10 C 0.7880(5) 0.2846(4) 0.3808(4) 0.0330(16) Uani 1 1 d . . . . .
H10 H 0.756596 0.226643 0.364131 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8638(5) 0.3190(4) 0.4432(4) 0.0348(16) Uani 1 1 d . . . . .
H11 H 0.884349 0.283298 0.469893 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8811(5) 0.4445(4) 0.4269(4) 0.0299(15) Uani 1 1 d . . . . .
H12 H 0.916679 0.501274 0.441845 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8360(5) 0.3772(5) 0.1417(4) 0.0368(17) Uani 1 1 d . . . . .
C14 C 0.8484(6) 0.2957(5) 0.1146(5) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.825415 0.253186 0.134211 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8934(7) 0.2793(5) 0.0604(6) 0.061(3) Uani 1 1 d . . . . .
C16 C 0.9296(7) 0.3371(6) 0.0285(6) 0.067(3) Uani 1 1 d . . . . .
H16 H 0.959710 0.322080 -0.010039 0.081 Uiso 1 1 calc R U . . .
C17 C 0.9203(6) 0.4167(5) 0.0547(5) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.945066 0.457915 0.034378 0.063 Uiso 1 1 calc R U . . .
C18 C 0.8745(5) 0.4384(5) 0.1116(4) 0.0400(18) Uani 1 1 d . . . . .
C19 C 0.8679(5) 0.5230(4) 0.1336(4) 0.0335(16) Uani 1 1 d . . . . .
H19 H 0.896334 0.558978 0.109891 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7805(5) 0.6695(4) 0.2337(4) 0.0281(14) Uani 1 1 d . . . . .
C21 C 0.7894(4) 0.7613(4) 0.2541(4) 0.0270(14) Uani 1 1 d . . . . .
C22 C 0.8153(5) 0.8101(4) 0.2114(4) 0.0334(15) Uani 1 1 d . . . . .
H22 H 0.831013 0.787404 0.166732 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8170(5) 0.8932(4) 0.2372(4) 0.0374(17) Uani 1 1 d . . . . .
H23 H 0.832878 0.927905 0.208488 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7759(5) 0.8757(4) 0.3376(4) 0.0322(15) Uani 1 1 d . . . . .
H24 H 0.762916 0.899494 0.383245 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7793(6) 0.9468(5) 0.5732(4) 0.0444(19) Uani 1 1 d . . . . .
H26 H 0.712458 0.937353 0.572688 0.053 Uiso 1 1 calc R U . . .
C27 C 0.8449(6) 1.0183(5) 0.6194(5) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.9422(7) 1.0367(6) 0.6247(6) 0.066(3) Uani 1 1 d . . . . .
H28 H 0.985058 1.087910 0.657423 0.079 Uiso 1 1 calc R U . . .
C29 C 0.9755(6) 0.9781(5) 0.5805(5) 0.057(2) Uani 1 1 d . . . . .
H29 H 1.043089 0.988878 0.583379 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9123(5) 0.9023(4) 0.5312(4) 0.0372(17) Uani 1 1 d . . . . .
C31 C 0.9583(5) 0.8456(4) 0.4899(4) 0.0340(16) Uani 1 1 d . . . . .
H31 H 1.026459 0.864477 0.496552 0.041 Uiso 1 1 calc R U . . .
C32 C 0.9419(4) 0.6539(4) 0.3819(4) 0.0261(14) Uani 1 1 d . . . . .
C33 C 1.0037(5) 0.6020(4) 0.3503(4) 0.0267(14) Uani 1 1 d . . . . .
C34 C 1.1025(5) 0.6297(5) 0.3614(4) 0.0377(17) Uani 1 1 d . . . . .
H34 H 1.136423 0.686191 0.387739 0.045 Uiso 1 1 calc R U . . .
C35 C 1.1501(6) 0.5720(5) 0.3327(5) 0.046(2) Uani 1 1 d . . . . .
H35 H 1.218426 0.589766 0.339470 0.056 Uiso 1 1 calc R U . . .
C36 C 1.0092(5) 0.4718(5) 0.2875(4) 0.0394(18) Uani 1 1 d . . . . .
H36 H 0.975618 0.415080 0.261886 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3471(5) 0.8030(4) 0.5029(4) 0.0319(15) Uani 1 1 d . . . . .
C38 C 0.2738(5) 0.8452(4) 0.4921(4) 0.0329(15) Uani 1 1 d . . . . .
H38 H 0.230897 0.832952 0.444294 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2647(5) 0.9048(4) 0.5515(4) 0.0350(16) Uani 1 1 d . . . . .
C40 C 0.3229(6) 0.9267(4) 0.6224(4) 0.0397(17) Uani 1 1 d . . . . .
H40 H 0.313595 0.967798 0.661883 0.048 Uiso 1 1 calc R U . . .
C41 C 0.3959(6) 0.8858(5) 0.6332(4) 0.0417(18) Uani 1 1 d . . . . .
H41 H 0.438353 0.900058 0.681510 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4098(5) 0.8245(4) 0.5763(4) 0.0354(16) Uani 1 1 d . . . . .
C43 C 0.4893(5) 0.7881(4) 0.5950(4) 0.0336(15) Uani 1 1 d . . . . .
H43 H 0.520985 0.801322 0.646014 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6488(5) 0.6877(4) 0.5380(4) 0.0304(15) Uani 1 1 d . . . . .
C45 C 0.7467(5) 0.6755(4) 0.5688(4) 0.0316(15) Uani 1 1 d . . . . .
C46 C 0.7814(6) 0.6799(5) 0.6417(4) 0.0444(19) Uani 1 1 d . . . . .
H46 H 0.742871 0.689610 0.675324 0.053 Uiso 1 1 calc R U . . .
C47 C 0.8732(6) 0.6697(6) 0.6637(5) 0.052(2) Uani 1 1 d . . . . .
H47 H 0.898110 0.672052 0.713532 0.063 Uiso 1 1 calc R U . . .
C48 C 0.8900(5) 0.6539(4) 0.5491(4) 0.0351(16) Uani 1 1 d . . . . .
H48 H 0.928604 0.644410 0.515487 0.042 Uiso 1 1 calc R U . . .
C49 C 0.5341(6) 0.7499(4) 0.1775(4) 0.0376(17) Uani 1 1 d . . . . .
C50 C 0.5299(6) 0.8331(5) 0.2066(4) 0.0445(19) Uani 1 1 d . . . . .
H50 H 0.504265 0.848917 0.247622 0.053 Uiso 1 1 calc R U . . .
C51 C 0.5632(6) 0.8908(4) 0.1749(5) 0.047(2) Uani 1 1 d . . . . .
C52 C 0.6001(6) 0.8743(4) 0.1160(5) 0.045(2) Uani 1 1 d . . . . .
H52 H 0.622113 0.916680 0.095940 0.054 Uiso 1 1 calc R U . . .
C53 C 0.6044(6) 0.7926(4) 0.0864(4) 0.0389(17) Uani 1 1 d . . . . .
H53 H 0.628110 0.778024 0.044181 0.047 Uiso 1 1 calc R U . . .
C54 C 0.5740(5) 0.7308(4) 0.1182(4) 0.0355(17) Uani 1 1 d . . . . .
C55 C 0.5872(5) 0.6488(4) 0.0853(4) 0.0320(15) Uani 1 1 d . . . . .
H55 H 0.598755 0.636799 0.037935 0.038 Uiso 1 1 calc R U . . .
C56 C 0.6052(4) 0.4617(4) 0.1025(4) 0.0247(14) Uani 1 1 d . . . . .
C57 C 0.6165(5) 0.3821(4) 0.0562(4) 0.0283(14) Uani 1 1 d . . . . .
C58 C 0.6561(5) 0.3770(4) -0.0025(4) 0.0322(15) Uani 1 1 d . . . . .
H58 H 0.676585 0.424753 -0.016779 0.039 Uiso 1 1 calc R U . . .
C59 C 0.6649(5) 0.2991(4) -0.0398(4) 0.0373(17) Uani 1 1 d . . . . .
H59 H 0.693254 0.293739 -0.079920 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5942(5) 0.2424(4) 0.0345(4) 0.0357(17) Uani 1 1 d . . . . .
H60 H 0.570394 0.194044 0.046839 0.043 Uiso 1 1 calc R U . . .
C61 C 0.4291(5) 0.4865(4) 0.3002(4) 0.0316(15) Uani 1 1 d . . . . .
C62 C 0.3573(5) 0.4465(4) 0.0939(4) 0.0335(16) Uani 1 1 d . . . . .
C63 C 0.2143(8) 0.3557(7) 0.0048(7) 0.089(4) Uani 1 1 d . . . . .
H63A H 0.236028 0.342165 -0.040150 0.134 Uiso 1 1 calc R U . . .
H63B H 0.144343 0.352990 -0.008448 0.134 Uiso 1 1 calc R U . . .
H63C H 0.225981 0.315440 0.031104 0.134 Uiso 1 1 calc R U . . .
C64 C 0.3511(10) 0.5651(6) 0.4999(7) 0.085(4) Uani 1 1 d D . . . .
H64A H 0.294078 0.517057 0.480963 0.128 Uiso 1 1 calc R U . . .
H64B H 0.331650 0.615520 0.522260 0.128 Uiso 1 1 calc R U . . .
H64C H 0.400905 0.555558 0.537265 0.128 Uiso 1 1 calc R U . . .
C65 C 0.5417(7) 0.9107(5) 0.4522(7) 0.075(3) Uani 1 1 d D . . . .
H65A H 0.578097 0.939575 0.425259 0.112 Uiso 1 1 calc R U . . .
H65B H 0.560481 0.944609 0.504377 0.112 Uiso 1 1 calc R U . . .
H65C H 0.471542 0.902132 0.431114 0.112 Uiso 1 1 calc R U . . .
C66 C 0.3201(7) 0.7710(6) 0.2953(6) 0.061(2) Uani 1 1 d D . . . .
H66A H 0.338533 0.807830 0.267004 0.092 Uiso 1 1 calc R U . . .
H66B H 0.315894 0.804634 0.343144 0.092 Uiso 1 1 calc R U . . .
H66C H 0.256496 0.731981 0.267830 0.092 Uiso 1 1 calc R U . . .
C70 C 0.8120(5) 0.8870(4) 0.5261(4) 0.0338(16) Uani 1 1 d . . . . .
Dy1 Dy 0.48846(2) 0.33457(2) 0.17159(2) 0.02591(9) Uani 1 1 d . . . . .
Dy2 Dy 0.75934(2) 0.49501(2) 0.27166(2) 0.02407(9) Uani 1 1 d . . . . .
Dy3 Dy 0.73871(2) 0.69254(2) 0.40002(2) 0.02363(9) Uani 1 1 d . . . . .
Dy4 Dy 0.47103(2) 0.69022(2) 0.41112(2) 0.02719(9) Uani 1 1 d D . . . .
Dy5 Dy 0.54192(2) 0.57999(2) 0.23156(2) 0.02455(9) Uani 1 1 d . . . . .
F1 F 0.1761(5) -0.0325(3) -0.0664(5) 0.128(4) Uani 1 1 d . . . . .
F2 F 0.9026(5) 0.2002(3) 0.0343(4) 0.096(2) Uani 1 1 d . . . . .
F3 F 0.8101(4) 1.0752(4) 0.6627(3) 0.0802(19) Uani 1 1 d . . . . .
F4 F 0.1929(3) 0.9452(3) 0.5382(3) 0.0451(11) Uani 1 1 d . . . . .
F5 F 0.5583(5) 0.9708(3) 0.2056(3) 0.0667(15) Uani 1 1 d . . . . .
N1 N 0.5521(4) 0.2139(3) 0.1877(3) 0.0281(12) Uani 1 1 d . . . . .
N2 N 0.6360(4) 0.2316(3) 0.2463(3) 0.0319(13) Uani 1 1 d . . . . .
N3 N 0.8064(4) 0.4187(3) 0.3656(3) 0.0271(12) Uani 1 1 d . . . . .
N4 N 0.9109(4) 0.3995(4) 0.4692(3) 0.0311(13) Uani 1 1 d . . . . .
N5 N 0.8263(4) 0.5551(3) 0.1833(3) 0.0296(12) Uani 1 1 d . . . . .
N6 N 0.8336(4) 0.6413(3) 0.1929(3) 0.0303(12) Uani 1 1 d . . . . .
N7 N 0.7703(4) 0.7941(3) 0.3182(3) 0.0273(12) Uani 1 1 d . . . . .
N8 N 0.7977(4) 0.9273(3) 0.2998(3) 0.0352(14) Uani 1 1 d . . . . .
N9 N 0.9152(4) 0.7720(3) 0.4450(3) 0.0290(12) Uani 1 1 d . . . . .
N10 N 0.9825(4) 0.7322(3) 0.4172(3) 0.0284(12) Uani 1 1 d . . . . .
N11 N 0.9549(4) 0.5228(3) 0.3114(3) 0.0282(12) Uani 1 1 d . . . . .
N12 N 1.1042(4) 0.4916(4) 0.2955(4) 0.0436(16) Uani 1 1 d . . . . .
N13 N 0.5216(4) 0.7392(4) 0.5490(3) 0.0340(13) Uani 1 1 d . . . . .
N14 N 0.6068(4) 0.7210(4) 0.5845(3) 0.0370(14) Uani 1 1 d . . . . .
N15 N 0.8013(4) 0.6634(3) 0.5223(3) 0.0290(12) Uani 1 1 d . . . . .
N16 N 0.9296(5) 0.6565(5) 0.6176(4) 0.0460(17) Uani 1 1 d . . . . .
N21 N 0.5842(4) 0.5911(3) 0.1165(3) 0.0289(12) Uani 1 1 d . . . . .
N18 N 0.6014(4) 0.5188(3) 0.0709(3) 0.0286(12) Uani 1 1 d . . . . .
N19 N 0.5832(4) 0.3145(3) 0.0749(3) 0.0278(12) Uani 1 1 d . . . . .
N20 N 0.6348(5) 0.2313(4) -0.0210(3) 0.0367(14) Uani 1 1 d . . . . .
O1 O 0.3821(3) 0.2207(3) 0.0932(3) 0.0356(11) Uani 1 1 d . . . . .
O1W O 0.4169(4) 0.2946(3) 0.2581(3) 0.0516(15) Uani 1 1 d . . . . .
H1WA H 0.369887 0.250113 0.236255 0.077 Uiso 1 1 d R U . . .
H1WB H 0.388507 0.331673 0.276745 0.077 Uiso 1 1 d R U . . .
O2 O 0.6386(3) 0.3712(3) 0.2605(3) 0.0289(10) Uani 1 1 d . . . . .
O3 O 0.7912(3) 0.3932(3) 0.1924(3) 0.0330(11) Uani 1 1 d . . . . .
O4 O 0.7232(3) 0.6287(2) 0.2622(2) 0.0252(9) Uani 1 1 d . . . . .
O5 O 0.7473(3) 0.8201(3) 0.4778(3) 0.0317(10) Uani 1 1 d . . . . .
O6 O 0.8529(3) 0.6146(3) 0.3733(2) 0.0254(9) Uani 1 1 d . . . . .
O7 O 0.3578(3) 0.7476(3) 0.4476(3) 0.0371(11) Uani 1 1 d . . . . .
O8 O 0.6204(3) 0.6673(3) 0.4663(2) 0.0288(10) Uani 1 1 d . . . . .
O9 O 0.5009(4) 0.6937(3) 0.2066(3) 0.0414(12) Uani 1 1 d . . . . .
O10 O 0.5993(3) 0.4652(3) 0.1695(2) 0.0272(10) Uani 1 1 d . . . . .
O11 O 0.4637(3) 0.4526(3) 0.2476(3) 0.0289(10) Uani 1 1 d . . . . .
O12 O 0.4365(3) 0.5665(3) 0.3116(3) 0.0315(10) Uani 1 1 d . . . . .
O13 O 0.3949(4) 0.4478(3) 0.3388(3) 0.0493(15) Uani 1 1 d . . . . .
O14 O 0.3951(3) 0.3862(3) 0.0885(3) 0.0350(11) Uani 1 1 d . . . . .
O15 O 0.3947(3) 0.5200(3) 0.1368(3) 0.0351(11) Uani 1 1 d . . . . .
O16 O 0.2661(4) 0.4361(4) 0.0503(4) 0.0576(16) Uani 1 1 d . . . . .
O17 O 0.6535(3) 0.5507(2) 0.3343(2) 0.0248(9) Uani 1 1 d . . . . .
H17A H 0.633341 0.518407 0.366874 0.037 Uiso 1 1 d R U . . .
O18 O 0.5874(3) 0.6989(3) 0.3405(2) 0.0271(10) Uani 1 1 d . . . . .
H18 H 0.592681 0.751277 0.326548 0.041 Uiso 1 1 calc R U . . .
O19 O 0.3897(4) 0.5755(3) 0.4412(3) 0.0488(14) Uani 1 1 d D . . . .
O20 O 0.3911(5) 0.7257(4) 0.3069(3) 0.0553(16) Uani 1 1 d D . . . .
O21 O 0.5631(4) 0.8335(3) 0.4465(3) 0.0446(13) Uani 1 1 d D . . . .
H21 H 0.6245(9) 0.8412(14) 0.462(5) 0.067 Uiso 1 1 d D U . . .
C67 C 0.1671(12) 0.5618(10) 0.1461(11) 0.131(7) Uani 1 1 d . . . . .
H67A H 0.141352 0.522287 0.095895 0.197 Uiso 1 1 calc R U . . .
H67B H 0.121123 0.595761 0.156207 0.197 Uiso 1 1 calc R U . . .
H67C H 0.175905 0.530895 0.181689 0.197 Uiso 1 1 calc R U . . .
O22 O 0.2558(7) 0.6130(5) 0.1523(6) 0.094(3) Uani 1 1 d . . . . .
H22A H 0.297665 0.585076 0.150496 0.141 Uiso 1 1 calc R U . . .
C69 C 1.0621(10) 0.7586(11) 0.1991(9) 0.127(6) Uani 1 1 d . . . . .
H69A H 1.123797 0.772155 0.186496 0.191 Uiso 1 1 calc R U . . .
H69B H 1.066774 0.721466 0.229540 0.191 Uiso 1 1 calc R U . . .
H69C H 1.048964 0.810033 0.226606 0.191 Uiso 1 1 calc R U . . .
O24 O 0.9888(7) 0.7200(6) 0.1364(6) 0.107(3) Uani 1 1 d . . . . .
H24A H 0.981202 0.753389 0.112282 0.161 Uiso 1 1 calc R U . . .
O2W O 0.2946(7) 0.1446(5) 0.2295(5) 0.107(3) Uani 1 1 d . . . . .
H2WA H 0.328199 0.109308 0.237838 0.161 Uiso 1 1 d R U . . .
H2WB H 0.264619 0.124518 0.182558 0.161 Uiso 1 1 d R U . . .
O3W O 0.3801(18) 0.0237(14) 0.2565(18) 0.205(14) Uani 0.5 1 d . U P . .
H3WA H 0.361990 0.030625 0.213496 0.307 Uiso 0.5 1 d R U P . .
H3WB H 0.443550 0.038365 0.268396 0.307 Uiso 0.5 1 d R U P . .
O7W O 0.714(3) 0.1345(13) -0.1351(11) 0.179(11) Uani 0.5 1 d . U P . .
H7WA H 0.690546 0.086345 -0.167112 0.268 Uiso 0.5 1 d R U P . .
H7WB H 0.671616 0.140105 -0.111152 0.268 Uiso 0.5 1 d R U P . .
H19A H 0.382(15) 0.5282(13) 0.410(7) 0.268 Uiso 1 1 d D U . . .
H20 H 0.409(12) 0.710(12) 0.268(4) 0.268 Uiso 1 1 d D U . . .
O27 O 0.9261(10) 0.8362(10) 0.0759(8) 0.155(5) Uani 1 1 d D . . . .
H27 H 0.893288 0.820749 0.031463 0.233 Uiso 1 1 calc R U . . .
C71 C 0.9921(13) 0.9171(11) 0.0936(17) 0.206(13) Uani 1 1 d D . . . .
H71A H 0.978637 0.938492 0.051647 0.309 Uiso 1 1 calc R U . . .
H71B H 1.059556 0.911992 0.104199 0.309 Uiso 1 1 calc R U . . .
H71C H 0.982916 0.955691 0.137095 0.309 Uiso 1 1 calc R U . . .
O6W O 0.7828(15) 0.139(2) 0.2074(11) 0.169(13) Uani 0.5 1 d . . P . .
H6WA H 0.740455 0.165885 0.219514 0.254 Uiso 0.5 1 d R U P . .
H6WB H 0.762555 0.118345 0.159484 0.254 Uiso 0.5 1 d R U P . .
O4W O 0.164(2) 0.281(2) 0.1443(17) 0.108(5) Uani 0.3333 1 d . U P A 1
O4WA O 0.187(2) 0.241(2) 0.0890(17) 0.108(5) Uani 0.3333 1 d . U P B 2
O4WB O 0.132(2) 0.1846(19) 0.1732(17) 0.108(5) Uani 0.3333 1 d . U P C 3
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C6 118.1(6) . . ?
O1 C1 C2 119.4(7) . . ?
O1 C1 C6 122.5(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(8) . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 124.0(9) . . ?
F1 C3 C2 117.2(8) . . ?
F1 C3 C4 118.7(8) . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.5(10) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.7(8) . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 118.0(7) . . ?
C5 C6 C7 119.0(7) . . ?
C7 C6 C1 122.9(6) . . ?
C6 C7 H7 116.8 . . ?
N1 C7 C6 126.5(6) . . ?
N1 C7 H7 116.8 . . ?
N2 C8 C9 116.6(6) . . ?
N2 C8 O2 127.0(6) . . ?
O2 C8 C9 116.3(5) . . ?
C10 C9 C8 124.1(6) . . ?
N3 C9 C8 115.7(5) . . ?
N3 C9 C10 120.2(6) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.5(6) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 H11 118.0 . . ?
N4 C11 C10 124.0(6) . . ?
N4 C11 H11 118.0 . . ?
N3 C12 H12 116.4 . . ?
N4 C12 H12 116.4 . . ?
N4 C12 N3 127.2(6) . . ?
C18 C13 C14 117.7(7) . . ?
O3 C13 C14 119.7(7) . . ?
O3 C13 C18 122.6(6) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.1(8) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 124.6(8) . . ?
C14 C15 F2 117.9(9) . . ?
F2 C15 C16 117.5(8) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.5(8) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(9) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C19 124.0(7) . . ?
C17 C18 C13 120.1(7) . . ?
C17 C18 C19 115.8(7) . . ?
C18 C19 H19 117.2 . . ?
N5 C19 C18 125.6(7) . . ?
N5 C19 H19 117.2 . . ?
N6 C20 C21 116.3(6) . . ?
N6 C20 O4 128.0(6) . . ?
O4 C20 C21 115.5(6) . . ?
C22 C21 C20 124.0(6) . . ?
N7 C21 C20 114.4(6) . . ?
N7 C21 C22 121.6(6) . . ?
C21 C22 H22 121.8 . . ?
C23 C22 C21 116.4(7) . . ?
C23 C22 H22 121.8 . . ?
C22 C23 H23 118.2 . . ?
N8 C23 C22 123.5(7) . . ?
N8 C23 H23 118.2 . . ?
N7 C24 H24 116.6 . . ?
N8 C24 H24 116.6 . . ?
N8 C24 N7 126.9(7) . . ?
C27 C26 H26 120.5 . . ?
C27 C26 C70 119.0(7) . . ?
C70 C26 H26 120.5 . . ?
C26 C27 C28 124.7(8) . . ?
C26 C27 F3 117.1(8) . . ?
F3 C27 C28 118.2(7) . . ?
C27 C28 H28 121.5 . . ?
C27 C28 C29 117.0(8) . . ?
C29 C28 H28 121.5 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 121.9(8) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C31 115.7(7) . . ?
C70 C30 C29 119.0(7) . . ?
C70 C30 C31 125.3(6) . . ?
C30 C31 H31 117.1 . . ?
N9 C31 C30 125.7(7) . . ?
N9 C31 H31 117.1 . . ?
N10 C32 C33 117.7(6) . . ?
N10 C32 O6 126.6(6) . . ?
O6 C32 C33 115.7(5) . . ?
C34 C33 C32 124.4(6) . . ?
N11 C33 C32 113.8(5) . . ?
N11 C33 C34 121.8(6) . . ?
C33 C34 H34 121.5 . . ?
C33 C34 C35 117.1(7) . . ?
C35 C34 H34 121.5 . . ?
C34 C35 H35 118.6 . . ?
N12 C35 C34 122.8(7) . . ?
N12 C35 H35 118.6 . . ?
N11 C36 H36 116.4 . . ?
N12 C36 H36 116.4 . . ?
N12 C36 N11 127.3(7) . . ?
C38 C37 C42 117.8(6) . . ?
O7 C37 C38 120.2(7) . . ?
O7 C37 C42 122.0(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.3(7) . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 124.6(6) . . ?
F4 C39 C38 117.3(7) . . ?
F4 C39 C40 118.1(6) . . ?
C39 C40 H40 121.8 . . ?
C39 C40 C41 116.4(7) . . ?
C41 C40 H40 121.8 . . ?
C40 C41 H41 118.7 . . ?
C40 C41 C42 122.7(7) . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C37 119.3(6) . . ?
C41 C42 C43 116.9(7) . . ?
C43 C42 C37 123.8(6) . . ?
C42 C43 H43 117.0 . . ?
N13 C43 C42 126.0(7) . . ?
N13 C43 H43 117.0 . . ?
N14 C44 C45 116.5(6) . . ?
N14 C44 O8 128.2(6) . . ?
O8 C44 C45 115.2(6) . . ?
C46 C45 C44 123.1(7) . . ?
N15 C45 C44 115.7(6) . . ?
N15 C45 C46 121.1(6) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 C45 117.6(7) . . ?
C47 C46 H46 121.2 . . ?
C46 C47 H47 118.7 . . ?
N16 C47 C46 122.5(8) . . ?
N16 C47 H47 118.7 . . ?
N15 C48 H48 116.6 . . ?
N16 C48 H48 116.6 . . ?
N16 C48 N15 126.7(7) . . ?
C54 C49 C50 117.8(7) . . ?
O9 C49 C50 119.8(7) . . ?
O9 C49 C54 122.4(6) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(8) . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 124.8(7) . . ?
C52 C51 F5 118.4(7) . . ?
F5 C51 C50 116.8(8) . . ?
C51 C52 H52 121.6 . . ?
C51 C52 C53 116.9(7) . . ?
C53 C52 H52 121.6 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(8) . . ?
C54 C53 H53 119.6 . . ?
C49 C54 C53 120.4(7) . . ?
C49 C54 C55 123.6(6) . . ?
C53 C54 C55 116.0(7) . . ?
C54 C55 H55 118.1 . . ?
N21 C55 C54 123.9(7) . . ?
N21 C55 H55 118.1 . . ?
N18 C56 C57 115.0(6) . . ?
N18 C56 O10 128.2(6) . . ?
O10 C56 C57 116.8(5) . . ?
C58 C57 C56 123.0(6) . . ?
N19 C57 C56 114.9(6) . . ?
N19 C57 C58 122.1(6) . . ?
C57 C58 H58 121.5 . . ?
C57 C58 C59 117.0(6) . . ?
C59 C58 H58 121.5 . . ?
C58 C59 H59 119.0 . . ?
N20 C59 C58 122.0(7) . . ?
N20 C59 H59 119.0 . . ?
N19 C60 H60 116.5 . . ?
N20 C60 H60 116.5 . . ?
N20 C60 N19 126.9(7) . . ?
O11 C61 Dy5 56.7(3) . . ?
O11 C61 O12 114.0(6) . . ?
O12 C61 Dy5 58.1(3) . . ?
O13 C61 Dy5 169.1(5) . . ?
O13 C61 O11 123.3(6) . . ?
O13 C61 O12 122.7(6) . . ?
O14 C62 O15 126.8(6) . . ?
O14 C62 O16 119.9(6) . . ?
O15 C62 O16 113.2(6) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O16 C63 H63A 109.5 . . ?
O16 C63 H63B 109.5 . . ?
O16 C63 H63C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O19 C64 H64A 109.5 . . ?
O19 C64 H64B 109.5 . . ?
O19 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O21 C65 H65A 109.5 . . ?
O21 C65 H65B 109.5 . . ?
O21 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O20 C66 H66A 109.5 . . ?
O20 C66 H66B 109.5 . . ?
O20 C66 H66C 109.5 . . ?
C30 C70 C26 118.4(7) . . ?
O5 C70 C26 119.0(7) . . ?
O5 C70 C30 122.6(6) . . ?
N1 Dy1 Dy5 145.38(12) . . ?
N1 Dy1 N19 78.67(18) . . ?
N1 Dy1 O10 121.30(16) . . ?
N19 Dy1 Dy5 98.23(11) . . ?
O1 Dy1 Dy5 141.74(12) . . ?
O1 Dy1 N1 72.73(17) . . ?
O1 Dy1 N19 84.31(18) . . ?
O1 Dy1 O1W 83.3(2) . . ?
O1 Dy1 O2 138.55(15) . . ?
O1 Dy1 O10 139.03(17) . . ?
O1 Dy1 O11 130.17(17) . . ?
O1 Dy1 O14 77.13(16) . . ?
O1W Dy1 Dy5 105.71(13) . . ?
O1W Dy1 N1 75.72(19) . . ?
O1W Dy1 N19 153.88(17) . . ?
O1W Dy1 O10 135.74(17) . . ?
O1W Dy1 O14 117.0(2) . . ?
O2 Dy1 Dy5 79.61(10) . . ?
O2 Dy1 N1 65.83(16) . . ?
O2 Dy1 N19 87.00(17) . . ?
O2 Dy1 O1W 87.2(2) . . ?
O2 Dy1 O10 68.42(14) . . ?
O2 Dy1 O14 141.38(15) . . ?
O10 Dy1 Dy5 35.98(10) . . ?
O10 Dy1 N19 64.07(15) . . ?
O11 Dy1 Dy5 33.99(11) . . ?
O11 Dy1 N1 136.49(17) . . ?
O11 Dy1 N19 132.22(16) . . ?
O11 Dy1 O1W 72.24(17) . . ?
O11 Dy1 O2 83.81(15) . . ?
O11 Dy1 O10 68.97(15) . . ?
O11 Dy1 O14 76.65(16) . . ?
O14 Dy1 Dy5 65.56(11) . . ?
O14 Dy1 N1 145.58(17) . . ?
O14 Dy1 N19 82.22(17) . . ?
O14 Dy1 O10 73.52(15) . . ?
Dy5 Dy2 Dy3 58.446(8) . . ?
N3 Dy2 Dy3 99.33(12) . . ?
N3 Dy2 Dy5 129.25(12) . . ?
N3 Dy2 N11 71.71(17) . . ?
N3 Dy2 O10 130.42(15) . . ?
N5 Dy2 Dy3 98.75(12) . . ?
N5 Dy2 Dy5 89.94(12) . . ?
N5 Dy2 N3 140.59(17) . . ?
N5 Dy2 N11 71.18(17) . . ?
N5 Dy2 O10 80.60(16) . . ?
N11 Dy2 Dy3 98.43(11) . . ?
N11 Dy2 Dy5 148.26(11) . . ?
O2 Dy2 Dy3 114.33(11) . . ?
O2 Dy2 Dy5 83.37(10) . . ?
O2 Dy2 N3 64.28(15) . . ?
O2 Dy2 N5 135.34(17) . . ?
O2 Dy2 N11 128.02(15) . . ?
O2 Dy2 O4 124.96(14) . . ?
O2 Dy2 O10 66.20(14) . . ?
O3 Dy2 Dy3 170.24(13) . . ?
O3 Dy2 Dy5 124.54(12) . . ?
O3 Dy2 N3 85.41(17) . . ?
O3 Dy2 N5 72.53(18) . . ?
O3 Dy2 N11 74.86(17) . . ?
O3 Dy2 O2 75.39(17) . . ?
O3 Dy2 O4 131.57(16) . . ?
O3 Dy2 O6 136.01(16) . . ?
O3 Dy2 O10 84.79(15) . . ?
O3 Dy2 O17 151.25(16) . . ?
O4 Dy2 Dy3 42.91(10) . . ?
O4 Dy2 Dy5 41.66(10) . . ?
O4 Dy2 N3 142.21(16) . . ?
O4 Dy2 N5 63.21(16) . . ?
O4 Dy2 N11 106.67(15) . . ?
O4 Dy2 O10 70.01(13) . . ?
O6 Dy2 Dy3 37.69(10) . . ?
O6 Dy2 Dy5 95.12(10) . . ?
O6 Dy2 N3 82.32(16) . . ?
O6 Dy2 N5 91.23(16) . . ?
O6 Dy2 N11 61.17(15) . . ?
O6 Dy2 O2 133.26(16) . . ?
O6 Dy2 O4 65.74(14) . . ?
O6 Dy2 O10 133.68(13) . . ?
O10 Dy2 Dy3 98.31(9) . . ?
O10 Dy2 Dy5 39.96(9) . . ?
O10 Dy2 N11 149.00(16) . . ?
O17 Dy2 Dy3 37.83(10) . . ?
O17 Dy2 Dy5 41.66(10) . . ?
O17 Dy2 N3 91.53(16) . . ?
O17 Dy2 N5 123.19(16) . . ?
O17 Dy2 N11 131.05(15) . . ?
O17 Dy2 O2 77.54(15) . . ?
O17 Dy2 O4 60.30(14) . . ?
O17 Dy2 O6 71.38(14) . . ?
O17 Dy2 O10 75.52(14) . . ?
Dy2 Dy3 Dy4 113.529(9) . . ?
Dy5 Dy3 Dy2 60.445(8) . . ?
Dy5 Dy3 Dy4 62.870(8) . . ?
N7 Dy3 Dy2 98.59(11) . . ?
N7 Dy3 Dy4 103.15(11) . . ?
N7 Dy3 Dy5 80.11(11) . . ?
N9 Dy3 Dy2 99.52(12) . . ?
N9 Dy3 Dy4 146.94(13) . . ?
N9 Dy3 Dy5 142.26(13) . . ?
N9 Dy3 N7 71.31(17) . . ?
N9 Dy3 N15 76.30(18) . . ?
N9 Dy3 O4 100.17(16) . . ?
N15 Dy3 Dy2 97.71(12) . . ?
N15 Dy3 Dy4 97.66(12) . . ?
N15 Dy3 Dy5 134.09(12) . . ?
N15 Dy3 N7 145.65(17) . . ?
O4 Dy3 Dy2 41.30(9) . . ?
O4 Dy3 Dy4 105.07(9) . . ?
O4 Dy3 Dy5 43.06(9) . . ?
O4 Dy3 N7 60.54(14) . . ?
O4 Dy3 N15 138.45(15) . . ?
O5 Dy3 Dy2 172.17(12) . . ?
O5 Dy3 Dy4 74.10(11) . . ?
O5 Dy3 Dy5 124.56(11) . . ?
O5 Dy3 N7 77.35(17) . . ?
O5 Dy3 N9 72.90(17) . . ?
O5 Dy3 N15 82.57(17) . . ?
O5 Dy3 O4 136.83(15) . . ?
O5 Dy3 O6 135.28(15) . . ?
O5 Dy3 O8 74.68(16) . . ?
O5 Dy3 O17 150.79(16) . . ?
O5 Dy3 O18 85.14(15) . . ?
O6 Dy3 Dy2 38.01(10) . . ?
O6 Dy3 Dy4 147.64(10) . . ?
O6 Dy3 Dy5 97.41(10) . . ?
O6 Dy3 N7 97.78(16) . . ?
O6 Dy3 N9 63.71(16) . . ?
O6 Dy3 N15 77.43(16) . . ?
O6 Dy3 O4 64.71(14) . . ?
O6 Dy3 O8 127.63(15) . . ?
O6 Dy3 O17 70.94(14) . . ?
O8 Dy3 Dy2 112.53(11) . . ?
O8 Dy3 Dy4 33.98(11) . . ?
O8 Dy3 Dy5 86.64(11) . . ?
O8 Dy3 N7 134.05(15) . . ?
O8 Dy3 N9 131.01(17) . . ?
O8 Dy3 N15 63.88(16) . . ?
O8 Dy3 O4 128.45(14) . . ?
O17 Dy3 Dy2 37.04(11) . . ?
O17 Dy3 Dy4 77.64(10) . . ?
O17 Dy3 Dy5 43.25(10) . . ?
O17 Dy3 N7 116.74(15) . . ?
O17 Dy3 N9 134.65(16) . . ?
O17 Dy3 N15 94.12(16) . . ?
O17 Dy3 O4 58.62(14) . . ?
O17 Dy3 O8 77.82(15) . . ?
O18 Dy3 Dy2 100.30(10) . . ?
O18 Dy3 Dy4 34.13(11) . . ?
O18 Dy3 Dy5 39.91(11) . . ?
O18 Dy3 N7 74.27(16) . . ?
O18 Dy3 N9 142.32(16) . . ?
O18 Dy3 N15 131.61(17) . . ?
O18 Dy3 O4 75.25(15) . . ?
O18 Dy3 O6 137.02(15) . . ?
O18 Dy3 O8 67.73(16) . . ?
O18 Dy3 O17 75.42(14) . . ?
Dy3 Dy4 Dy5 55.191(7) . . ?
N13 Dy4 Dy3 92.76(13) . . ?
N13 Dy4 Dy5 145.05(13) . . ?
O7 Dy4 Dy3 153.73(12) . . ?
O7 Dy4 Dy5 142.18(13) . . ?
O7 Dy4 N13 72.76(18) . . ?
O7 Dy4 O8 137.48(17) . . ?
O7 Dy4 O12 123.81(17) . . ?
O7 Dy4 O18 143.49(17) . . ?
O7 Dy4 O19 83.06(19) . . ?
O7 Dy4 O20 75.61(19) . . ?
O7 Dy4 O21 83.31(18) . . ?
O8 Dy4 Dy3 34.77(11) . . ?
O8 Dy4 Dy5 80.32(11) . . ?
O8 Dy4 N13 64.73(17) . . ?
O8 Dy4 O12 91.33(16) . . ?
O8 Dy4 O18 66.72(15) . . ?
O8 Dy4 O19 88.33(19) . . ?
O8 Dy4 O20 141.82(19) . . ?
O8 Dy4 O21 84.53(16) . . ?
O12 Dy4 Dy3 81.42(11) . . ?
O12 Dy4 Dy5 34.82(11) . . ?
O12 Dy4 N13 139.81(17) . . ?
O12 Dy4 O18 68.89(15) . . ?
O12 Dy4 O19 70.30(17) . . ?
O12 Dy4 O20 76.45(18) . . ?
O12 Dy4 O21 137.92(19) . . ?
O18 Dy4 Dy3 32.33(10) . . ?
O18 Dy4 Dy5 34.42(10) . . ?
O18 Dy4 N13 121.98(17) . . ?
O18 Dy4 O21 71.09(17) . . ?
O19 Dy4 Dy3 115.58(14) . . ?
O19 Dy4 Dy5 102.93(13) . . ?
O19 Dy4 N13 76.9(2) . . ?
O19 Dy4 O18 130.91(16) . . ?
O19 Dy4 O20 119.6(2) . . ?
O19 Dy4 O21 150.9(2) . . ?
O20 Dy4 Dy3 107.09(15) . . ?
O20 Dy4 Dy5 68.99(13) . . ?
O20 Dy4 N13 141.95(18) . . ?
O20 Dy4 O18 75.15(18) . . ?
O20 Dy4 O21 81.3(2) . . ?
O21 Dy4 Dy3 71.55(12) . . ?
O21 Dy4 Dy5 103.63(14) . . ?
O21 Dy4 N13 74.5(2) . . ?
C61 Dy5 Dy2 95.71(13) . . ?
C61 Dy5 Dy3 95.01(14) . . ?
Dy3 Dy5 Dy2 61.109(8) . . ?
N21 Dy5 C61 148.16(18) . . ?
N21 Dy5 Dy2 87.21(12) . . ?
N21 Dy5 Dy3 113.78(12) . . ?
N21 Dy5 O4 72.37(16) . . ?
N21 Dy5 O17 123.81(16) . . ?
O4 Dy5 C61 128.18(17) . . ?
O4 Dy5 Dy2 41.53(9) . . ?
O4 Dy5 Dy3 44.63(10) . . ?
O4 Dy5 O17 57.98(14) . . ?
O9 Dy5 C61 120.43(19) . . ?
O9 Dy5 Dy2 140.35(14) . . ?
O9 Dy5 Dy3 97.35(13) . . ?
O9 Dy5 N21 70.92(18) . . ?
O9 Dy5 O4 99.29(17) . . ?
O9 Dy5 O10 136.04(17) . . ?
O9 Dy5 O11 138.42(18) . . ?
O9 Dy5 O12 95.97(17) . . ?
O9 Dy5 O15 77.41(17) . . ?
O9 Dy5 O17 137.37(16) . . ?
O9 Dy5 O18 68.01(16) . . ?
O10 Dy5 C61 95.34(17) . . ?
O10 Dy5 Dy2 43.54(10) . . ?
O10 Dy5 Dy3 104.54(10) . . ?
O10 Dy5 N21 65.45(16) . . ?
O10 Dy5 O4 72.80(14) . . ?
O10 Dy5 O12 122.60(15) . . ?
O10 Dy5 O17 75.64(14) . . ?
O11 Dy5 C61 26.58(17) . . ?
O11 Dy5 Dy2 81.22(10) . . ?
O11 Dy5 Dy3 106.92(11) . . ?
O11 Dy5 N21 124.80(16) . . ?
O11 Dy5 O4 121.76(14) . . ?
O11 Dy5 O10 69.50(15) . . ?
O11 Dy5 O12 53.59(15) . . ?
O11 Dy5 O17 70.61(14) . . ?
O12 Dy5 C61 27.29(17) . . ?
O12 Dy5 Dy2 113.93(11) . . ?
O12 Dy5 Dy3 86.65(11) . . ?
O12 Dy5 N21 156.48(17) . . ?
O12 Dy5 O4 130.23(15) . . ?
O12 Dy5 O17 79.16(15) . . ?
O15 Dy5 C61 79.01(19) . . ?
O15 Dy5 Dy2 129.17(11) . . ?
O15 Dy5 Dy3 168.23(12) . . ?
O15 Dy5 N21 74.78(18) . . ?
O15 Dy5 O4 146.10(17) . . ?
O15 Dy5 O10 86.22(15) . . ?
O15 Dy5 O11 72.04(16) . . ?
O15 Dy5 O12 83.47(17) . . ?
O15 Dy5 O17 142.22(14) . . ?
O15 Dy5 O18 131.30(15) . . ?
O17 Dy5 C61 70.21(17) . . ?
O17 Dy5 Dy2 38.18(10) . . ?
O17 Dy5 Dy3 40.46(9) . . ?
O18 Dy5 C61 89.77(17) . . ?
O18 Dy5 Dy2 98.83(10) . . ?
O18 Dy5 Dy3 37.77(10) . . ?
O18 Dy5 N21 121.19(16) . . ?
O18 Dy5 O4 74.80(15) . . ?
O18 Dy5 O10 142.31(15) . . ?
O18 Dy5 O11 113.90(15) . . ?
O18 Dy5 O12 67.78(15) . . ?
O18 Dy5 O17 71.11(14) . . ?
C7 N1 Dy1 131.4(4) . . ?
C7 N1 N2 111.9(5) . . ?
N2 N1 Dy1 116.5(4) . . ?
C8 N2 N1 112.0(5) . . ?
C9 N3 Dy2 113.7(4) . . ?
C12 N3 C9 116.5(5) . . ?
C12 N3 Dy2 128.8(4) . . ?
C12 N4 C11 114.4(6) . . ?
C19 N5 Dy2 130.4(4) . . ?
C19 N5 N6 111.6(6) . . ?
N6 N5 Dy2 117.5(4) . . ?
C20 N6 N5 111.1(5) . . ?
C21 N7 Dy3 117.3(4) . . ?
C24 N7 C21 116.1(6) . . ?
C24 N7 Dy3 126.4(5) . . ?
C23 N8 C24 115.5(6) . . ?
C31 N9 Dy3 131.6(5) . . ?
C31 N9 N10 110.9(6) . . ?
N10 N9 Dy3 117.4(4) . . ?
C32 N10 N9 110.6(5) . . ?
C33 N11 Dy2 115.1(4) . . ?
C36 N11 C33 115.8(6) . . ?
C36 N11 Dy2 128.1(5) . . ?
C36 N12 C35 115.2(6) . . ?
C43 N13 Dy4 130.2(5) . . ?
C43 N13 N14 112.0(6) . . ?
N14 N13 Dy4 117.2(4) . . ?
C44 N14 N13 111.1(6) . . ?
C45 N15 C48 116.8(6) . . ?
C45 N15 Dy3 115.1(4) . . ?
C48 N15 Dy3 126.6(5) . . ?
C48 N16 C47 115.3(6) . . ?
C55 N21 Dy5 132.8(5) . . ?
C55 N21 N18 110.2(6) . . ?
N18 N21 Dy5 116.7(4) . . ?
C56 N18 N21 111.9(5) . . ?
C57 N19 Dy1 116.6(4) . . ?
C60 N19 C57 115.7(6) . . ?
C60 N19 Dy1 127.2(5) . . ?
C60 N20 C59 116.2(6) . . ?
C1 O1 Dy1 143.8(4) . . ?
Dy1 O1W H1WA 110.1 . . ?
Dy1 O1W H1WB 109.9 . . ?
H1WA O1W H1WB 103.9 . . ?
C8 O2 Dy1 118.0(4) . . ?
C8 O2 Dy2 116.1(4) . . ?
Dy1 O2 Dy2 118.79(18) . . ?
C13 O3 Dy2 143.5(5) . . ?
C20 O4 Dy2 114.4(4) . . ?
C20 O4 Dy3 117.2(4) . . ?
C20 O4 Dy5 132.7(4) . . ?
Dy2 O4 Dy3 95.79(14) . . ?
Dy2 O4 Dy5 96.81(14) . . ?
Dy5 O4 Dy3 92.31(14) . . ?
C70 O5 Dy3 140.8(4) . . ?
C32 O6 Dy2 125.2(4) . . ?
C32 O6 Dy3 119.1(4) . . ?
Dy3 O6 Dy2 104.30(16) . . ?
C37 O7 Dy4 140.7(4) . . ?
C44 O8 Dy3 119.3(4) . . ?
C44 O8 Dy4 118.5(4) . . ?
Dy4 O8 Dy3 111.25(18) . . ?
C49 O9 Dy5 137.4(5) . . ?
C56 O10 Dy1 112.2(4) . . ?
C56 O10 Dy2 118.2(4) . . ?
C56 O10 Dy5 115.7(4) . . ?
Dy1 O10 Dy2 106.59(15) . . ?
Dy5 O10 Dy1 106.04(17) . . ?
Dy5 O10 Dy2 96.50(15) . . ?
C61 O11 Dy1 149.8(4) . . ?
C61 O11 Dy5 96.7(4) . . ?
Dy1 O11 Dy5 113.47(19) . . ?
C61 O12 Dy4 139.2(4) . . ?
C61 O12 Dy5 94.6(4) . . ?
Dy4 O12 Dy5 111.53(17) . . ?
C62 O14 Dy1 135.6(5) . . ?
C62 O15 Dy5 131.8(4) . . ?
C62 O16 C63 118.3(7) . . ?
Dy2 O17 Dy3 105.13(16) . . ?
Dy2 O17 Dy5 100.16(16) . . ?
Dy2 O17 H17A 112.4 . . ?
Dy3 O17 Dy5 96.30(14) . . ?
Dy3 O17 H17A 113.4 . . ?
Dy5 O17 H17A 126.6 . . ?
Dy3 O18 Dy4 113.55(18) . . ?
Dy3 O18 Dy5 102.33(16) . . ?
Dy3 O18 H18 109.9 . . ?
Dy4 O18 H18 109.9 . . ?
Dy5 O18 Dy4 111.11(17) . . ?
Dy5 O18 H18 109.9 . . ?
C64 O19 Dy4 136.0(5) . . ?
C64 O19 H19A 110.2(15) . . ?
Dy4 O19 H19A 113.8(15) . . ?
C66 O20 Dy4 133.9(5) . . ?
C66 O20 H20 109.6(15) . . ?
Dy4 O20 H20 116.5(15) . . ?
C65 O21 Dy4 136.4(5) . . ?
C65 O21 H21 108.9(14) . . ?
Dy4 O21 H21 114.6(14) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O22 C67 H67A 109.5 . . ?
O22 C67 H67B 109.5 . . ?
O22 C67 H67C 109.5 . . ?
C67 O22 H22A 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O24 C69 H69A 109.5 . . ?
O24 C69 H69B 109.5 . . ?
O24 C69 H69C 109.5 . . ?
C69 O24 H24A 109.5 . . ?
H2WA O2W H2WB 104.6 . . ?
H3WA O3W H3WB 104.5 . . ?
H7WA O7W H7WB 104.5 . . ?
C71 O27 H27 109.5 . . ?
O27 C71 H71A 109.5 . . ?
O27 C71 H71B 109.5 . . ?
O27 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H6WA O6W H6WB 104.5 . . ?
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
C1 C2 1.406(11) . ?
C1 C6 1.439(10) . ?
C1 O1 1.291(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(12) . ?
C3 C4 1.372(14) . ?
C3 F1 1.348(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(10) . ?
C6 C7 1.425(10) . ?
C7 H7 0.9500 . ?
C7 N1 1.288(8) . ?
C8 C9 1.474(9) . ?
C8 N2 1.297(8) . ?
C8 O2 1.307(8) . ?
C9 C10 1.385(9) . ?
C9 N3 1.350(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(10) . ?
C11 H11 0.9500 . ?
C11 N4 1.331(9) . ?
C12 H12 0.9500 . ?
C12 N3 1.340(8) . ?
C12 N4 1.329(9) . ?
C13 C14 1.418(10) . ?
C13 C18 1.417(11) . ?
C13 O3 1.293(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.351(13) . ?
C15 C16 1.384(14) . ?
C15 F2 1.360(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.414(11) . ?
C18 C19 1.429(10) . ?
C19 H19 0.9500 . ?
C19 N5 1.303(9) . ?
C20 C21 1.494(9) . ?
C20 N6 1.285(9) . ?
C20 O4 1.294(8) . ?
C21 C22 1.386(10) . ?
C21 N7 1.339(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(10) . ?
C23 H23 0.9500 . ?
C23 N8 1.319(10) . ?
C24 H24 0.9500 . ?
C24 N7 1.333(8) . ?
C24 N8 1.330(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.359(11) . ?
C26 C70 1.410(10) . ?
C27 C28 1.362(13) . ?
C27 F3 1.362(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.410(10) . ?
C30 C31 1.447(10) . ?
C30 C70 1.406(10) . ?
C31 H31 0.9500 . ?
C31 N9 1.285(9) . ?
C32 C33 1.488(9) . ?
C32 N10 1.295(8) . ?
C32 O6 1.296(8) . ?
C33 C34 1.374(10) . ?
C33 N11 1.341(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(11) . ?
C35 H35 0.9500 . ?
C35 N12 1.343(10) . ?
C36 H36 0.9500 . ?
C36 N11 1.340(9) . ?
C36 N12 1.321(10) . ?
C37 C38 1.402(9) . ?
C37 C42 1.434(10) . ?
C37 O7 1.295(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(10) . ?
C39 C40 1.372(11) . ?
C39 F4 1.368(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(10) . ?
C42 C43 1.432(10) . ?
C43 H43 0.9500 . ?
C43 N13 1.287(9) . ?
C44 C45 1.492(9) . ?
C44 N14 1.270(9) . ?
C44 O8 1.301(8) . ?
C45 C46 1.381(10) . ?
C45 N15 1.326(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.366(11) . ?
C47 H47 0.9500 . ?
C47 N16 1.342(10) . ?
C48 H48 0.9500 . ?
C48 N15 1.337(9) . ?
C48 N16 1.323(10) . ?
C49 C50 1.408(10) . ?
C49 C54 1.391(11) . ?
C49 O9 1.310(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.367(12) . ?
C51 C52 1.354(12) . ?
C51 F5 1.366(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.413(10) . ?
C54 C55 1.451(10) . ?
C55 H55 0.9500 . ?
C55 N21 1.291(9) . ?
C56 C57 1.484(9) . ?
C56 N18 1.291(8) . ?
C56 O10 1.315(8) . ?
C57 C58 1.376(10) . ?
C57 N19 1.344(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(10) . ?
C59 H59 0.9500 . ?
C59 N20 1.335(10) . ?
C60 H60 0.9500 . ?
C60 N19 1.337(9) . ?
C60 N20 1.325(10) . ?
C61 Dy5 2.853(7) . ?
C61 O11 1.285(8) . ?
C61 O12 1.312(8) . ?
C61 O13 1.248(9) . ?
C62 O14 1.247(8) . ?
C62 O15 1.259(8) . ?
C62 O16 1.362(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 O16 1.397(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 O19 1.415(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 O21 1.396(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 O20 1.414(9) . ?
C70 O5 1.323(8) . ?
Dy1 Dy5 3.9407(4) . ?
Dy1 N1 2.481(5) . ?
Dy1 N19 2.548(6) . ?
Dy1 O1 2.205(5) . ?
Dy1 O1W 2.342(5) . ?
Dy1 O2 2.336(4) . ?
Dy1 O10 2.523(4) . ?
Dy1 O11 2.311(4) . ?
Dy1 O14 2.346(5) . ?
Dy2 Dy3 3.7513(4) . ?
Dy2 Dy5 3.7270(4) . ?
Dy2 N3 2.568(5) . ?
Dy2 N5 2.500(6) . ?
Dy2 N11 2.690(5) . ?
Dy2 O2 2.421(4) . ?
Dy2 O3 2.199(5) . ?
Dy2 O4 2.489(4) . ?
Dy2 O6 2.384(4) . ?
Dy2 O10 2.584(4) . ?
Dy2 O17 2.341(4) . ?
Dy3 Dy4 3.9240(4) . ?
Dy3 Dy5 3.6511(4) . ?
Dy3 N7 2.696(5) . ?
Dy3 N9 2.513(5) . ?
Dy3 N15 2.577(6) . ?
Dy3 O4 2.567(4) . ?
Dy3 O5 2.276(4) . ?
Dy3 O6 2.367(4) . ?
Dy3 O8 2.401(4) . ?
Dy3 O17 2.384(4) . ?
Dy3 O18 2.289(4) . ?
Dy4 Dy5 3.9575(4) . ?
Dy4 N13 2.495(6) . ?
Dy4 O7 2.210(5) . ?
Dy4 O8 2.353(4) . ?
Dy4 O12 2.357(5) . ?
Dy4 O18 2.401(5) . ?
Dy4 O19 2.379(5) . ?
Dy4 O20 2.399(5) . ?
Dy4 O21 2.412(4) . ?
Dy5 N21 2.493(6) . ?
Dy5 O4 2.495(4) . ?
Dy5 O9 2.279(5) . ?
Dy5 O10 2.409(4) . ?
Dy5 O11 2.402(4) . ?
Dy5 O12 2.429(5) . ?
Dy5 O15 2.356(5) . ?
Dy5 O17 2.517(4) . ?
Dy5 O18 2.398(4) . ?
N1 N2 1.403(8) . ?
N5 N6 1.423(7) . ?
N9 N10 1.408(8) . ?
N13 N14 1.410(8) . ?
N21 N18 1.422(8) . ?
O1W H1WA 0.8623 . ?
O1W H1WB 0.8624 . ?
O17 H17A 1.0000 . ?
O18 H18 1.0000 . ?
O19 H19A 0.852(10) . ?
O20 H20 0.853(10) . ?
O21 H21 0.850(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 O22 1.380(16) . ?
O22 H22A 0.8400 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 O24 1.351(15) . ?
O24 H24A 0.8400 . ?
O2W H2WA 0.8689 . ?
O2W H2WB 0.8698 . ?
O3W H3WA 0.8697 . ?
O3W H3WB 0.8692 . ?
O7W H7WA 0.8503 . ?
O7W H7WB 0.8502 . ?
O27 H27 0.8400 . ?
O27 C71 1.443(9) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O6W H6WA 0.8698 . ?
O6W H6WB 0.8699 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O2W 0.86 1.89 2.690(10) 153.3 . yes
O1W H1WB O13 0.86 2.02 2.799(7) 150.6 . yes
O21 H21 O5 0.850(10) 1.858(17) 2.675(7) 161(4) . yes
O22 H22A O15 0.84 1.97 2.805(9) 174.7 . yes
O24 H24A O27 0.84 1.97 2.764(17) 158.4 . yes
O2W H2WA O3W 0.87 1.85 2.71(3) 170.2 . yes
O19 H19A O13 0.852(10) 1.74(3) 2.572(7) 163(9) . yes
O20 H20 O9 0.853(10) 1.97(7) 2.781(8) 157(16) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -3(2) . . . . ?
C1 C2 C3 F1 179.6(11) . . . . ?
C1 C6 C7 N1 -5.9(12) . . . . ?
C2 C1 C6 C5 1.4(12) . . . . ?
C2 C1 C6 C7 -176.2(8) . . . . ?
C2 C1 O1 Dy1 -180.0(7) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 C6 -2.6(17) . . . . ?
C4 C5 C6 C1 0.0(15) . . . . ?
C4 C5 C6 C7 177.7(9) . . . . ?
C5 C6 C7 N1 176.6(8) . . . . ?
C6 C1 C2 C3 -0.1(14) . . . . ?
C6 C1 O1 Dy1 -2.1(13) . . . . ?
C6 C7 N1 Dy1 2.0(11) . . . . ?
C6 C7 N1 N2 176.6(7) . . . . ?
C7 N1 N2 C8 177.7(6) . . . . ?
C8 C9 C10 C11 -174.4(7) . . . . ?
C8 C9 N3 C12 176.0(6) . . . . ?
C8 C9 N3 Dy2 -14.4(7) . . . . ?
C9 C8 N2 N1 177.3(6) . . . . ?
C9 C8 O2 Dy1 -170.2(4) . . . . ?
C9 C8 O2 Dy2 39.5(7) . . . . ?
C9 C10 C11 N4 -0.2(11) . . . . ?
C10 C9 N3 C12 -1.2(10) . . . . ?
C10 C9 N3 Dy2 168.5(5) . . . . ?
C10 C11 N4 C12 -3.2(11) . . . . ?
C13 C14 C15 C16 0.2(15) . . . . ?
C13 C14 C15 F2 -178.6(8) . . . . ?
C13 C18 C19 N5 -0.1(12) . . . . ?
C14 C13 C18 C17 2.1(11) . . . . ?
C14 C13 C18 C19 -179.8(7) . . . . ?
C14 C13 O3 Dy2 168.3(5) . . . . ?
C14 C15 C16 C17 1.1(17) . . . . ?
C15 C16 C17 C18 -0.7(15) . . . . ?
C16 C17 C18 C13 -0.9(13) . . . . ?
C16 C17 C18 C19 -179.1(9) . . . . ?
C17 C18 C19 N5 178.0(7) . . . . ?
C18 C13 C14 C15 -1.8(12) . . . . ?
C18 C13 O3 Dy2 -11.4(12) . . . . ?
C18 C19 N5 Dy2 8.2(11) . . . . ?
C18 C19 N5 N6 179.1(6) . . . . ?
C19 N5 N6 C20 170.5(6) . . . . ?
C20 C21 C22 C23 177.9(6) . . . . ?
C20 C21 N7 C24 -178.9(6) . . . . ?
C20 C21 N7 Dy3 5.8(7) . . . . ?
C21 C20 N6 N5 174.2(5) . . . . ?
C21 C20 O4 Dy2 -156.1(4) . . . . ?
C21 C20 O4 Dy3 -45.1(6) . . . . ?
C21 C20 O4 Dy5 77.3(7) . . . . ?
C21 C22 C23 N8 1.5(11) . . . . ?
C22 C21 N7 C24 1.2(9) . . . . ?
C22 C21 N7 Dy3 -174.1(5) . . . . ?
C22 C23 N8 C24 0.0(11) . . . . ?
C26 C27 C28 C29 -0.8(17) . . . . ?
C26 C70 O5 Dy3 -167.2(5) . . . . ?
C27 C26 C70 C30 2.7(12) . . . . ?
C27 C26 C70 O5 -175.6(8) . . . . ?
C27 C28 C29 C30 0.7(16) . . . . ?
C28 C29 C30 C31 -178.2(9) . . . . ?
C28 C29 C30 C70 1.0(15) . . . . ?
C29 C30 C31 N9 176.3(8) . . . . ?
C29 C30 C70 C26 -2.7(12) . . . . ?
C29 C30 C70 O5 175.5(8) . . . . ?
C30 C31 N9 Dy3 3.9(11) . . . . ?
C30 C31 N9 N10 -176.9(7) . . . . ?
C30 C70 O5 Dy3 14.6(12) . . . . ?
C31 C30 C70 C26 176.5(7) . . . . ?
C31 C30 C70 O5 -5.3(12) . . . . ?
C31 N9 N10 C32 169.5(6) . . . . ?
C32 C33 C34 C35 175.4(7) . . . . ?
C32 C33 N11 C36 -174.3(6) . . . . ?
C32 C33 N11 Dy2 16.2(7) . . . . ?
C33 C32 N10 N9 -178.7(5) . . . . ?
C33 C32 O6 Dy2 -30.8(7) . . . . ?
C33 C32 O6 Dy3 -168.4(4) . . . . ?
C33 C34 C35 N12 -0.3(13) . . . . ?
C34 C33 N11 C36 3.2(10) . . . . ?
C34 C33 N11 Dy2 -166.3(5) . . . . ?
C34 C35 N12 C36 0.8(13) . . . . ?
C37 C38 C39 C40 -0.1(11) . . . . ?
C37 C38 C39 F4 179.3(6) . . . . ?
C37 C42 C43 N13 7.8(12) . . . . ?
C38 C37 C42 C41 -0.1(10) . . . . ?
C38 C37 C42 C43 -178.2(7) . . . . ?
C38 C37 O7 Dy4 153.1(5) . . . . ?
C38 C39 C40 C41 0.7(11) . . . . ?
C39 C40 C41 C42 -1.0(12) . . . . ?
C40 C41 C42 C37 0.8(12) . . . . ?
C40 C41 C42 C43 179.0(7) . . . . ?
C41 C42 C43 N13 -170.2(7) . . . . ?
C42 C37 C38 C39 -0.2(10) . . . . ?
C42 C37 O7 Dy4 -25.7(11) . . . . ?
C42 C43 N13 Dy4 3.1(11) . . . . ?
C42 C43 N13 N14 173.9(7) . . . . ?
C43 N13 N14 C44 -166.4(6) . . . . ?
C44 C45 C46 C47 -178.4(8) . . . . ?
C44 C45 N15 C48 178.8(6) . . . . ?
C44 C45 N15 Dy3 11.4(7) . . . . ?
C45 C44 N14 N13 172.3(6) . . . . ?
C45 C44 O8 Dy3 -35.9(7) . . . . ?
C45 C44 O8 Dy4 -176.8(4) . . . . ?
C45 C46 C47 N16 0.5(14) . . . . ?
C46 C45 N15 C48 1.4(10) . . . . ?
C46 C45 N15 Dy3 -166.0(6) . . . . ?
C46 C47 N16 C48 0.0(13) . . . . ?
C49 C50 C51 C52 0.6(13) . . . . ?
C49 C50 C51 F5 -179.4(7) . . . . ?
C49 C54 C55 N21 -16.0(11) . . . . ?
C50 C49 C54 C53 -3.2(10) . . . . ?
C50 C49 C54 C55 176.9(7) . . . . ?
C50 C49 O9 Dy5 -142.9(6) . . . . ?
C50 C51 C52 C53 -0.3(12) . . . . ?
C51 C52 C53 C54 -1.8(11) . . . . ?
C52 C53 C54 C49 3.6(11) . . . . ?
C52 C53 C54 C55 -176.4(7) . . . . ?
C53 C54 C55 N21 164.0(7) . . . . ?
C54 C49 C50 C51 1.2(11) . . . . ?
C54 C49 O9 Dy5 37.0(11) . . . . ?
C54 C55 N21 Dy5 6.8(10) . . . . ?
C54 C55 N21 N18 -179.0(6) . . . . ?
C55 N21 N18 C56 175.8(5) . . . . ?
C56 C57 C58 C59 178.2(6) . . . . ?
C56 C57 N19 C60 -179.0(6) . . . . ?
C56 C57 N19 Dy1 8.4(7) . . . . ?
C57 C56 N18 N21 176.1(5) . . . . ?
C57 C56 O10 Dy1 -43.6(6) . . . . ?
C57 C56 O10 Dy2 81.0(6) . . . . ?
C57 C56 O10 Dy5 -165.4(4) . . . . ?
C57 C58 C59 N20 1.2(11) . . . . ?
C58 C57 N19 C60 2.2(9) . . . . ?
C58 C57 N19 Dy1 -170.5(5) . . . . ?
C58 C59 N20 C60 1.3(11) . . . . ?
C70 C26 C27 C28 -0.9(15) . . . . ?
C70 C26 C27 F3 178.6(8) . . . . ?
C70 C30 C31 N9 -2.9(13) . . . . ?
Dy1 N1 N2 C8 -6.8(7) . . . . ?
Dy2 N5 N6 C20 -17.3(7) . . . . ?
Dy3 N9 N10 C32 -11.2(7) . . . . ?
Dy4 N13 N14 C44 5.7(7) . . . . ?
Dy5 C61 O11 Dy1 175.6(9) . . . . ?
Dy5 C61 O12 Dy4 -131.1(6) . . . . ?
Dy5 N21 N18 C56 -9.0(6) . . . . ?
F1 C3 C4 C5 -178.3(12) . . . . ?
F2 C15 C16 C17 179.9(9) . . . . ?
F3 C27 C28 C29 179.7(10) . . . . ?
F4 C39 C40 C41 -178.6(7) . . . . ?
F5 C51 C52 C53 179.7(7) . . . . ?
N2 C8 C9 C10 -15.4(10) . . . . ?
N2 C8 C9 N3 167.5(6) . . . . ?
N2 C8 O2 Dy1 6.8(9) . . . . ?
N2 C8 O2 Dy2 -143.5(6) . . . . ?
N3 C9 C10 C11 2.5(10) . . . . ?
N3 C12 N4 C11 4.9(10) . . . . ?
N4 C12 N3 C9 -2.8(10) . . . . ?
N4 C12 N3 Dy2 -170.6(5) . . . . ?
N6 C20 C21 C22 27.7(9) . . . . ?
N6 C20 C21 N7 -152.2(6) . . . . ?
N6 C20 O4 Dy2 20.5(8) . . . . ?
N6 C20 O4 Dy3 131.5(6) . . . . ?
N6 C20 O4 Dy5 -106.1(7) . . . . ?
N7 C21 C22 C23 -2.2(10) . . . . ?
N7 C24 N8 C23 -1.1(11) . . . . ?
N8 C24 N7 C21 0.5(10) . . . . ?
N8 C24 N7 Dy3 175.3(5) . . . . ?
N10 C32 C33 C34 5.8(10) . . . . ?
N10 C32 C33 N11 -176.7(6) . . . . ?
N10 C32 O6 Dy2 151.9(5) . . . . ?
N10 C32 O6 Dy3 14.3(9) . . . . ?
N11 C33 C34 C35 -1.8(11) . . . . ?
N11 C36 N12 C35 0.8(12) . . . . ?
N12 C36 N11 C33 -2.8(12) . . . . ?
N12 C36 N11 Dy2 165.1(6) . . . . ?
N14 C44 C45 C46 15.6(10) . . . . ?
N14 C44 C45 N15 -161.7(6) . . . . ?
N14 C44 O8 Dy3 139.4(6) . . . . ?
N14 C44 O8 Dy4 -1.5(9) . . . . ?
N15 C45 C46 C47 -1.2(12) . . . . ?
N15 C48 N16 C47 0.3(12) . . . . ?
N16 C48 N15 C45 -1.0(11) . . . . ?
N16 C48 N15 Dy3 164.8(6) . . . . ?
N18 C56 C57 C58 23.7(9) . . . . ?
N18 C56 C57 N19 -155.2(6) . . . . ?
N18 C56 O10 Dy1 135.5(6) . . . . ?
N18 C56 O10 Dy2 -99.8(7) . . . . ?
N18 C56 O10 Dy5 13.7(8) . . . . ?
N19 C57 C58 C59 -3.0(10) . . . . ?
N19 C60 N20 C59 -2.4(11) . . . . ?
N20 C60 N19 C57 0.7(10) . . . . ?
N20 C60 N19 Dy1 172.4(5) . . . . ?
O1 C1 C2 C3 177.8(10) . . . . ?
O1 C1 C6 C5 -176.5(8) . . . . ?
O1 C1 C6 C7 5.9(12) . . . . ?
O2 C8 C9 C10 161.9(7) . . . . ?
O2 C8 C9 N3 -15.2(9) . . . . ?
O2 C8 N2 N1 0.4(10) . . . . ?
O3 C13 C14 C15 178.5(8) . . . . ?
O3 C13 C18 C17 -178.2(7) . . . . ?
O3 C13 C18 C19 -0.1(12) . . . . ?
O4 C20 C21 C22 -155.3(6) . . . . ?
O4 C20 C21 N7 24.8(8) . . . . ?
O4 C20 N6 N5 -2.4(9) . . . . ?
O6 C32 C33 C34 -171.7(6) . . . . ?
O6 C32 C33 N11 5.7(8) . . . . ?
O6 C32 N10 N9 -1.4(9) . . . . ?
O7 C37 C38 C39 -179.0(6) . . . . ?
O7 C37 C42 C41 178.6(7) . . . . ?
O7 C37 C42 C43 0.6(11) . . . . ?
O8 C44 C45 C46 -168.5(7) . . . . ?
O8 C44 C45 N15 14.2(9) . . . . ?
O8 C44 N14 N13 -3.0(10) . . . . ?
O9 C49 C50 C51 -178.9(7) . . . . ?
O9 C49 C54 C53 176.9(7) . . . . ?
O9 C49 C54 C55 -3.1(11) . . . . ?
O10 C56 C57 C58 -157.0(6) . . . . ?
O10 C56 C57 N19 24.1(8) . . . . ?
O10 C56 N18 N21 -3.0(9) . . . . ?
O11 C61 O12 Dy4 -141.3(5) . . . . ?
O11 C61 O12 Dy5 -10.2(6) . . . . ?
O12 C61 O11 Dy1 -174.0(5) . . . . ?
O12 C61 O11 Dy5 10.4(6) . . . . ?
O13 C61 O11 Dy1 8.6(13) . . . . ?
O13 C61 O11 Dy5 -167.0(6) . . . . ?
O13 C61 O12 Dy4 36.1(11) . . . . ?
O13 C61 O12 Dy5 167.2(6) . . . . ?
O14 C62 O15 Dy5 -5.1(12) . . . . ?
O14 C62 O16 C63 5.2(13) . . . . ?
O15 C62 O14 Dy1 41.2(12) . . . . ?
O15 C62 O16 C63 -174.8(9) . . . . ?
O16 C62 O14 Dy1 -138.9(6) . . . . ?
O16 C62 O15 Dy5 175.0(5) . . . . ?
