#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:11:57 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305390 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720400.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_7720400
loop_
_publ_author_name
'Liu, Cai-Ming'
'Hao, Xiang'
_publ_section_title
;
 Fixing CO₂ from the air to assemble Dy₈ zero-field
 single-molecule magnets and Gd₈ magnetocaloric molecular
 materials.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5055
_journal_page_last               5063
_journal_paper_doi               10.1039/d6dt00214e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C108 H104 Dy8 N40 O44'
_chemical_formula_sum            'C108 H104 Dy8 N40 O44'
_chemical_formula_weight         3966.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2026-01-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-01-12 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.481(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.5183(10)
_cell_length_b                   18.0719(2)
_cell_length_c                   31.6045(9)
_cell_measurement_reflns_used    18097
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.4340
_cell_measurement_theta_min      3.8760
_cell_volume                     14933.6(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)'
_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      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  90.00   0.50    0.40    --  108.87 -95.00 150.00   62
  2  ω     36.00  79.00   0.50    0.40    --  108.87-125.00  90.00   86
  3  ω     34.00  60.00   0.50    0.40    --  108.87 -95.00   0.00   52
  4  ω     65.00  91.00   0.50    0.40    --  108.87 -95.00   0.00   52
  5  ω     41.00  67.00   0.50    0.40    --  108.87 -95.00 -90.00   52
  6  ω     44.00  69.00   0.50    0.40    --  108.87 -77.00 -90.00   50
  7  ω     40.00  70.00   0.50    0.40    --  108.87 -77.00-150.00   60
  8  ω     38.00  70.00   0.50    0.40    --  108.87 -77.00-180.00   64
  9  ω     38.00  64.00   0.50    0.40    --  108.87 -77.00-120.00   52
 10  ω     40.00  67.00   0.50    0.40    --  108.87 -77.00  60.00   54
 11  ω     45.00  71.00   0.50    0.40    --  108.87 -77.00  90.00   52
 12  ω     34.00  68.00   0.50    0.40    --  108.87 -77.00 120.00   68
 13  ω     87.00 125.00   0.50    0.40    --  108.87  15.00 150.00   76
 14  ω    100.00 130.00   0.50    0.40    --  108.87  77.00  60.00   60
 15  ω    136.00 174.00   0.50    0.40    --  108.87  77.00  60.00   76
 16  ω    107.00 168.00   0.50    0.40    --  108.87  77.00 -30.00  122
 17  ω     90.00 152.00   0.50    0.40    --  108.87  30.00 -90.00  124
 18  ω    114.00 161.00   0.50    0.40    --  108.87  30.00-120.00   94
 19  ω     88.00 167.00   0.50    0.40    --  108.87  62.00 -42.00  158
 20  ω     75.00 129.00   0.50    0.40    --  108.87  15.00  90.00  108
 21  ω    -22.00  11.00   0.50    0.12    --   41.06 -62.00 179.00   66
 22  ω     23.00  49.00   0.50    0.12    --   41.06 -62.00 179.00   52
 23  ω    -27.00  26.00   0.50    0.12    --  -41.06  62.00 -42.00  106
 24  ω    -54.00 -17.00   0.50    0.12    --  -50.00  61.00 -90.00   74
 25  ω     -4.00  21.00   0.50    0.12    --  -50.00  61.00 -90.00   50
 26  ω     -9.00  32.00   0.50    0.12    --  -50.00  30.00-180.00   82
 27  ω    -39.00 -14.00   0.50    0.12    --  -50.00  62.00 -42.00   50
 28  ω     -2.00  24.00   0.50    0.12    --  -50.00  30.00  30.00   52
 29  ω      1.00  27.00   0.50    0.12    --  -50.00  30.00  90.00   52
 30  ω    -53.00  25.00   0.50    0.12    --  -50.00  61.00  60.00  156
 31  ω    -38.00  15.00   0.50    0.12    --   41.06 -38.00 -90.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0364607000
_diffrn_orient_matrix_UB_12      0.0229793000
_diffrn_orient_matrix_UB_13      -0.0136507000
_diffrn_orient_matrix_UB_21      -0.0393861000
_diffrn_orient_matrix_UB_22      0.0574073000
_diffrn_orient_matrix_UB_23      -0.0394373000
_diffrn_orient_matrix_UB_31      0.0242563000
_diffrn_orient_matrix_UB_32      0.0587110000
_diffrn_orient_matrix_UB_33      0.0439662000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39305
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        59.993
_diffrn_reflns_theta_max         59.993
_diffrn_reflns_theta_min         3.735
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.75a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             7648
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.620
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         11047
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0457
_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)+(0.0735P)²+109.6239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9334
_reflns_number_total             11047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00214e1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7720400--7720402.cif.'
_cod_original_cell_volume        14933.6(9)
_cod_database_code               7720400
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNODy
_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 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H42-H40C
 2.2 with sigma of 0.01
 Dy2-H2WA \\sim Dy2-H2WB
 with sigma of 0.02
 Dy1-H1WA \\sim Dy1-H1WB
 with sigma of 0.02
3.a Riding coordinates:
 C40(H40A,H40B,H40C)
3.b Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.c Rotating group:
 O3W(H3WA,H3WB), O4W(H4WA,H4WB)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C13(H13), C16(H16), C17(H17),
 C18(H18), C21(H21), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C34(H34),
  C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C47(H47), C51(H51), C52(H52)
3.e X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N10(H10A,H10B), N15(H15A,H15B), N20(H20A,H20B)
3.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.076
_oxdiff_exptl_absorpt_empirical_full_min 0.648
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.4283(4) 0.0957(5) 0.7417(4) 0.084(3) Uani 1 1 d . . . . .
H1A H 0.394773 0.072574 0.716889 0.125 Uiso 1 1 calc R U . . .
H1B H 0.429110 0.119745 0.769980 0.125 Uiso 1 1 calc R U . . .
H1C H 0.455002 0.057702 0.756724 0.125 Uiso 1 1 calc R U . . .
C2 C 0.4328(3) 0.1272(4) 0.6720(4) 0.062(2) Uani 1 1 d . . . . .
C3 C 0.4293(4) 0.0550(4) 0.6562(4) 0.068(3) Uani 1 1 d . . . . .
H3 H 0.429790 0.015924 0.676639 0.081 Uiso 1 1 calc R U . . .
C4 C 0.4252(4) 0.0385(5) 0.6110(5) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.422529 -0.011515 0.600321 0.098 Uiso 1 1 calc R U . . .
C5 C 0.4250(4) 0.0943(5) 0.5820(5) 0.079(3) Uani 1 1 d . . . . .
H5 H 0.422600 0.082530 0.551292 0.094 Uiso 1 1 calc R U . . .
C6 C 0.4284(3) 0.1697(4) 0.5966(4) 0.059(2) Uani 1 1 d . . . . .
C7 C 0.4319(3) 0.1873(4) 0.6425(4) 0.056(2) Uani 1 1 d . . . . .
C8 C 0.4277(3) 0.2263(4) 0.5633(4) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.432464 0.210596 0.537791 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4235(3) 0.4084(4) 0.5370(3) 0.0437(17) Uani 1 1 d . . . . .
C10 C 0.4304(3) 0.4594(4) 0.5054(3) 0.0495(18) Uani 1 1 d . . . . .
C11 C 0.4266(4) 0.4375(5) 0.4590(3) 0.062(2) Uani 1 1 d . . . . .
C12 C 0.4438(4) 0.5574(5) 0.4506(4) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.448494 0.593505 0.431987 0.080 Uiso 1 1 calc R U . . .
C13 C 0.4492(4) 0.5780(5) 0.4953(3) 0.060(2) Uani 1 1 d . . . . .
H13 H 0.459021 0.627367 0.507808 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2012(5) 0.5528(7) 0.4603(7) 0.136(6) Uani 1 1 d . . . . .
H14A H 0.179800 0.569167 0.423485 0.203 Uiso 1 1 calc R U . . .
H14B H 0.195520 0.585362 0.481155 0.203 Uiso 1 1 calc R U . . .
H14C H 0.192103 0.501921 0.462346 0.203 Uiso 1 1 calc R U . . .
C15 C 0.2667(3) 0.6257(5) 0.4747(3) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.2334(4) 0.6805(5) 0.4447(3) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.197674 0.671432 0.424189 0.084 Uiso 1 1 calc R U . . .
C17 C 0.2511(5) 0.7490(6) 0.4439(4) 0.083(3) Uani 1 1 d . . . . .
H17 H 0.227442 0.788116 0.424978 0.100 Uiso 1 1 calc R U . . .
C18 C 0.3020(4) 0.7617(5) 0.4697(4) 0.072(3) Uani 1 1 d . . . . .
H18 H 0.313640 0.808321 0.466803 0.086 Uiso 1 1 calc R U . . .
C19 C 0.3376(3) 0.7047(5) 0.5009(3) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.3207(3) 0.6350(4) 0.5038(3) 0.052(2) Uani 1 1 d . . . . .
C21 C 0.3908(3) 0.7260(5) 0.5287(3) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.397347 0.774431 0.522221 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5162(3) 0.6820(4) 0.6159(3) 0.0478(18) Uani 1 1 d . . . . .
C23 C 0.5682(4) 0.7134(4) 0.6414(3) 0.055(2) Uani 1 1 d . . . . .
C24 C 0.5792(4) 0.7808(5) 0.6250(4) 0.070(3) Uani 1 1 d . . . . .
C25 C 0.6638(4) 0.7557(6) 0.6853(4) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.698561 0.768452 0.701565 0.087 Uiso 1 1 calc R U . . .
C26 C 0.6545(4) 0.6941(5) 0.7023(4) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.682036 0.665699 0.730141 0.075 Uiso 1 1 calc R U . . .
C27 C 0.4488(4) 0.8348(4) 0.6527(4) 0.064(2) Uani 1 1 d . . . . .
H27A H 0.415476 0.810533 0.629226 0.096 Uiso 1 1 calc R U . . .
H27B H 0.457836 0.859419 0.631592 0.096 Uiso 1 1 calc R U . . .
H27C H 0.447011 0.871554 0.674322 0.096 Uiso 1 1 calc R U . . .
C28 C 0.5369(3) 0.8021(4) 0.7214(3) 0.054(2) Uani 1 1 d . . . . .
C29 C 0.5526(4) 0.8743(4) 0.7338(4) 0.068(3) Uani 1 1 d . . . . .
H29 H 0.528561 0.913594 0.716900 0.081 Uiso 1 1 calc R U . . .
C30 C 0.6053(4) 0.8894(5) 0.7722(5) 0.078(3) Uani 1 1 d . . . . .
H30 H 0.616684 0.939136 0.781357 0.094 Uiso 1 1 calc R U . . .
C31 C 0.6400(4) 0.8324(5) 0.7964(4) 0.073(3) Uani 1 1 d . . . . .
H31 H 0.675030 0.843023 0.822939 0.087 Uiso 1 1 calc R U . . .
C32 C 0.6240(3) 0.7586(4) 0.7822(3) 0.054(2) Uani 1 1 d . . . . .
C33 C 0.5717(3) 0.7411(4) 0.7449(3) 0.0453(17) Uani 1 1 d . . . . .
C34 C 0.6627(3) 0.7024(4) 0.8088(3) 0.0533(19) Uani 1 1 d . . . . .
H34 H 0.695444 0.717821 0.838385 0.064 Uiso 1 1 calc R U . . .
C35 C 0.6960(3) 0.5221(4) 0.8213(3) 0.0478(18) Uani 1 1 d . . . . .
C36 C 0.7387(3) 0.4689(5) 0.8538(3) 0.055(2) Uani 1 1 d . . . . .
C37 C 0.7899(4) 0.4909(5) 0.8963(4) 0.069(3) Uani 1 1 d . . . . .
C38 C 0.8160(4) 0.3700(6) 0.9028(4) 0.073(3) Uani 1 1 d . . . . .
H38 H 0.842408 0.333921 0.917401 0.087 Uiso 1 1 calc R U . . .
C39 C 0.7658(3) 0.3488(5) 0.8653(4) 0.060(2) Uani 1 1 d . . . . .
H39 H 0.758029 0.297960 0.856499 0.072 Uiso 1 1 calc R U . . .
C40 C 0.6772(6) 0.4108(7) 0.6109(5) 0.142(7) Uani 1 1 d . . . . .
H40A H 0.670130 0.463659 0.602894 0.213 Uiso 1 1 d R U . . .
H40B H 0.655870 0.382099 0.578364 0.213 Uiso 1 1 d R U . . .
H40C H 0.713370 0.401109 0.627054 0.213 Uiso 1 1 d DR U . . .
C41 C 0.6786(4) 0.3181(7) 0.6663(4) 0.075(3) Uani 1 1 d . . . . .
C42 C 0.6966(4) 0.2678(7) 0.6487(4) 0.093(4) Uani 1 1 d . . . . .
H42 H 0.701416 0.280811 0.622804 0.111 Uiso 1 1 calc DR U . . .
C43 C 0.7073(5) 0.1987(9) 0.6692(5) 0.110(5) Uani 1 1 d . . . . .
H43 H 0.719097 0.162604 0.656918 0.132 Uiso 1 1 calc R U . . .
C44 C 0.7016(5) 0.1798(7) 0.7068(4) 0.092(4) Uani 1 1 d . . . . .
H44 H 0.710034 0.131121 0.720862 0.110 Uiso 1 1 calc R U . . .
C45 C 0.6833(4) 0.2313(5) 0.7253(4) 0.066(2) Uani 1 1 d . . . . .
C46 C 0.6719(4) 0.3022(6) 0.7055(4) 0.067(2) Uani 1 1 d . . . . .
C47 C 0.6827(3) 0.2058(5) 0.7686(4) 0.067(2) Uani 1 1 d . . . . .
H47 H 0.691762 0.155607 0.778943 0.081 Uiso 1 1 calc R U . . .
C48 C 0.6714(3) 0.2472(4) 0.8656(3) 0.0516(19) Uani 1 1 d . . . . .
C49 C 0.6837(3) 0.2168(4) 0.9154(3) 0.0497(18) Uani 1 1 d . . . . .
C50 C 0.7101(3) 0.1476(4) 0.9384(3) 0.0517(19) Uani 1 1 d . . . . .
C51 C 0.7142(3) 0.1777(5) 1.0102(4) 0.061(2) Uani 1 1 d . . . . .
H51 H 0.725379 0.165411 1.044734 0.074 Uiso 1 1 calc R U . . .
C52 C 0.6881(3) 0.2423(4) 0.9888(3) 0.0529(19) Uani 1 1 d . . . . .
H52 H 0.681494 0.273876 1.008094 0.063 Uiso 1 1 calc R U . . .
C53 C 0.5166(3) 0.4378(4) 0.6845(3) 0.0425(17) Uani 1 1 d . . . . .
C54 C 0.4114(3) 0.4900(4) 0.6805(3) 0.0382(16) Uani 1 1 d . . . . .
Dy1 Dy 0.39840(2) 0.36357(2) 0.61890(2) 0.04078(13) Uani 1 1 d D . . . .
Dy2 Dy 0.43366(2) 0.56391(2) 0.59809(2) 0.03781(12) Uani 1 1 d D . . . .
Dy3 Dy 0.58134(2) 0.56840(2) 0.71892(2) 0.03834(12) Uani 1 1 d . . . . .
Dy4 Dy 0.63168(2) 0.36703(2) 0.77523(2) 0.04557(14) Uani 1 1 d . . . . .
N1 N 0.4210(2) 0.2957(3) 0.5657(3) 0.0497(15) Uani 1 1 d . . . . .
N2 N 0.4241(3) 0.3370(4) 0.5298(3) 0.0534(16) Uani 1 1 d . . . . .
N3 N 0.4408(3) 0.5300(4) 0.5219(2) 0.0499(15) Uani 1 1 d . . . . .
N4 N 0.4321(3) 0.4881(4) 0.4321(3) 0.069(2) Uani 1 1 d . . . . .
N5 N 0.4152(3) 0.3683(4) 0.4412(3) 0.073(2) Uani 1 1 d . . . . .
H5A H 0.411444 0.356587 0.412015 0.088 Uiso 1 1 calc R U . . .
H5B H 0.411517 0.334305 0.458573 0.088 Uiso 1 1 calc R U . . .
N6 N 0.4297(3) 0.6859(3) 0.5610(2) 0.0514(16) Uani 1 1 d . . . . .
N7 N 0.4767(3) 0.7226(3) 0.5813(3) 0.0501(16) Uani 1 1 d . . . . .
N8 N 0.6065(3) 0.6736(3) 0.6796(3) 0.0499(16) Uani 1 1 d . . . . .
N9 N 0.6284(4) 0.7999(5) 0.6477(4) 0.077(2) Uani 1 1 d . . . . .
N10 N 0.5424(4) 0.8228(5) 0.5875(4) 0.098(3) Uani 1 1 d . . . . .
H10A H 0.549827 0.862737 0.577398 0.118 Uiso 1 1 calc R U . . .
H10B H 0.510194 0.810851 0.572402 0.118 Uiso 1 1 calc R U . . .
N11 N 0.6575(2) 0.6335(3) 0.7968(2) 0.0482(15) Uani 1 1 d . . . . .
N12 N 0.7020(3) 0.5906(4) 0.8331(3) 0.0544(16) Uani 1 1 d . . . . .
N13 N 0.7277(3) 0.3988(4) 0.8413(3) 0.0515(16) Uani 1 1 d . . . . .
N14 N 0.8281(3) 0.4402(5) 0.9187(3) 0.078(2) Uani 1 1 d . . . . .
N15 N 0.8010(3) 0.5585(5) 0.9145(4) 0.098(3) Uani 1 1 d . . . . .
H15A H 0.832655 0.570223 0.940591 0.117 Uiso 1 1 calc R U . . .
H15B H 0.776876 0.592427 0.900535 0.117 Uiso 1 1 calc R U . . .
N16 N 0.6711(3) 0.2444(4) 0.7945(3) 0.0576(17) Uani 1 1 d . . . . .
N17 N 0.6802(3) 0.2054(4) 0.8379(3) 0.0576(17) Uani 1 1 d . . . . .
N18 N 0.6722(2) 0.2603(3) 0.9406(3) 0.0498(15) Uani 1 1 d . . . . .
N19 N 0.7249(3) 0.1312(3) 0.9858(3) 0.0570(18) Uani 1 1 d . . . . .
N20 N 0.7196(3) 0.1003(4) 0.9131(3) 0.069(2) Uani 1 1 d . . . . .
H20A H 0.735553 0.058487 0.928147 0.083 Uiso 1 1 calc R U . . .
H20B H 0.709832 0.110793 0.881131 0.083 Uiso 1 1 calc R U . . .
O1W O 0.3233(2) 0.4238(3) 0.5464(3) 0.0647(16) Uani 1 1 d G . . . .
H1WA H 0.292988 0.408745 0.535303 0.097 Uiso 1 1 d DG U . . .
H1WB H 0.321141 0.471768 0.545085 0.097 Uiso 1 1 d DG U . . .
O2 O 0.4339(2) 0.2546(3) 0.6577(2) 0.0527(13) Uani 1 1 d . . . . .
O2W O 0.43866(19) 0.6450(2) 0.65893(19) 0.0411(11) Uani 1 1 d G . . . .
H2WA H 0.438202 0.621017 0.682521 0.062 Uiso 1 1 d DG U . . .
H2WB H 0.467445 0.669064 0.676904 0.062 Uiso 1 1 d DG U . . .
O3 O 0.42067(19) 0.4384(2) 0.57220(18) 0.0425(11) Uani 1 1 d . . . . .
O3W O 0.6163(2) 0.5146(3) 0.6757(2) 0.0525(13) Uani 1 1 d . . . . .
H3WA H 0.592387 0.512500 0.641925 0.079 Uiso 1 1 d R U . . .
H3WB H 0.624349 0.468551 0.685317 0.079 Uiso 1 1 d R U . . .
O4 O 0.2523(2) 0.5556(3) 0.4798(2) 0.0655(16) Uani 1 1 d . . . . .
O4W O 0.5614(2) 0.2845(3) 0.7402(2) 0.0523(13) Uani 1 1 d . . . . .
H4WA H 0.533041 0.309615 0.724218 0.078 Uiso 1 1 d R U . . .
H4WB H 0.563608 0.262494 0.766014 0.078 Uiso 1 1 d R U . . .
O5 O 0.35191(19) 0.5802(3) 0.5326(2) 0.0482(12) Uani 1 1 d . . . . .
O6 O 0.51421(19) 0.6156(3) 0.62992(19) 0.0424(11) Uani 1 1 d . . . . .
O7 O 0.4872(2) 0.7802(3) 0.6863(2) 0.0518(13) Uani 1 1 d . . . . .
O8 O 0.55415(18) 0.6747(2) 0.73083(18) 0.0395(11) Uani 1 1 d . . . . .
O9 O 0.65389(18) 0.4927(3) 0.78083(18) 0.0435(11) Uani 1 1 d . . . . .
O10 O 0.6657(3) 0.3893(5) 0.6474(3) 0.089(2) Uani 1 1 d . . . . .
O11 O 0.6521(2) 0.3531(3) 0.7195(2) 0.0636(16) Uani 1 1 d . . . . .
O12 O 0.65435(19) 0.3149(3) 0.8542(2) 0.0489(12) Uani 1 1 d . . . . .
O13 O 0.48813(19) 0.3847(3) 0.67602(19) 0.0433(11) Uani 1 1 d . . . . .
O14 O 0.50086(18) 0.5068(2) 0.67263(18) 0.0387(10) Uani 1 1 d . . . . .
O15 O 0.56438(19) 0.4305(3) 0.70521(19) 0.0422(11) Uani 1 1 d . . . . .
O16 O 0.4079(2) 0.4226(2) 0.69182(19) 0.0423(11) Uani 1 1 d . . . . .
O17 O 0.39978(18) 0.4981(2) 0.63409(18) 0.0407(11) Uani 1 1 d . . . . .
O18 O 0.42452(19) 0.5434(2) 0.71174(18) 0.0395(11) Uani 1 1 d . . . . .
O21 O 0.4368(2) 0.1487(3) 0.7152(3) 0.0662(16) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O21 C1 H1A 109.5 . . ?
O21 C1 H1B 109.5 . . ?
O21 C1 H1C 109.5 . . ?
C3 C2 C7 121.3(9) . . ?
O21 C2 C3 125.3(9) . . ?
O21 C2 C7 113.4(7) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(9) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(10) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.2(8) . . ?
C5 C6 C8 118.4(8) . . ?
C7 C6 C8 122.5(7) . . ?
C2 C7 C6 117.3(8) . . ?
O2 C7 C2 119.7(8) . . ?
O2 C7 C6 123.0(8) . . ?
C6 C8 H8 117.5 . . ?
N1 C8 C6 125.0(8) . . ?
N1 C8 H8 117.5 . . ?
N2 C9 C10 118.5(7) . . ?
O3 C9 C10 116.2(6) . . ?
O3 C9 N2 125.2(7) . . ?
C11 C10 C9 124.0(7) . . ?
N3 C10 C9 115.8(6) . . ?
N3 C10 C11 120.2(7) . . ?
N4 C11 C10 119.7(8) . . ?
N4 C11 N5 119.0(8) . . ?
N5 C11 C10 121.2(8) . . ?
C13 C12 H12 118.8 . . ?
N4 C12 H12 118.8 . . ?
N4 C12 C13 122.4(8) . . ?
C12 C13 H13 119.3 . . ?
N3 C13 C12 121.3(8) . . ?
N3 C13 H13 119.3 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
C16 C15 C20 122.2(9) . . ?
C16 C15 O4 124.2(9) . . ?
O4 C15 C20 113.6(7) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(10) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(9) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(10) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C21 114.5(8) . . ?
C20 C19 C18 120.6(9) . . ?
C20 C19 C21 124.9(7) . . ?
C19 C20 C15 116.3(7) . . ?
O5 C20 C15 120.3(7) . . ?
O5 C20 C19 123.4(8) . . ?
C19 C21 H21 116.9 . . ?
N6 C21 C19 126.2(8) . . ?
N6 C21 H21 116.9 . . ?
N7 C22 C23 118.3(7) . . ?
O6 C22 C23 116.1(7) . . ?
O6 C22 N7 125.6(7) . . ?
C24 C23 C22 124.7(9) . . ?
N8 C23 C22 116.0(7) . . ?
N8 C23 C24 119.2(8) . . ?
N9 C24 C23 119.4(9) . . ?
N10 C24 C23 121.4(9) . . ?
N10 C24 N9 119.2(8) . . ?
C26 C25 H25 117.4 . . ?
N9 C25 H25 117.4 . . ?
N9 C25 C26 125.2(10) . . ?
C25 C26 H26 120.4 . . ?
N8 C26 C25 119.1(10) . . ?
N8 C26 H26 120.4 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
C29 C28 C33 122.7(9) . . ?
O7 C28 C29 124.6(8) . . ?
O7 C28 C33 112.7(6) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(9) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(8) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(9) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 120.7(8) . . ?
C31 C32 C34 117.1(8) . . ?
C33 C32 C34 122.1(7) . . ?
C32 C33 C28 116.7(7) . . ?
O8 C33 C28 119.2(7) . . ?
O8 C33 C32 124.2(7) . . ?
C32 C34 H34 116.6 . . ?
N11 C34 C32 126.8(8) . . ?
N11 C34 H34 116.6 . . ?
N12 C35 C36 120.7(7) . . ?
N12 C35 O9 124.7(7) . . ?
O9 C35 C36 114.6(7) . . ?
C37 C36 C35 123.5(8) . . ?
N13 C36 C35 116.2(7) . . ?
N13 C36 C37 120.3(8) . . ?
N14 C37 C36 119.5(9) . . ?
N15 C37 C36 122.1(9) . . ?
N15 C37 N14 118.3(9) . . ?
C39 C38 H38 119.4 . . ?
N14 C38 H38 119.4 . . ?
N14 C38 C39 121.1(9) . . ?
C38 C39 H39 119.3 . . ?
N13 C39 C38 121.4(9) . . ?
N13 C39 H39 119.3 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O10 C40 H40A 109.5 . . ?
O10 C40 H40B 109.5 . . ?
O10 C40 H40C 109.4 . . ?
C42 C41 C46 123.3(11) . . ?
C42 C41 O10 122.7(9) . . ?
O10 C41 C46 114.0(8) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 C41 118.0(11) . . ?
C43 C42 H42 121.0 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.7(11) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(12) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C47 115.3(9) . . ?
C46 C45 C44 119.6(10) . . ?
C46 C45 C47 124.8(8) . . ?
C45 C46 C41 116.7(9) . . ?
O11 C46 C41 120.4(9) . . ?
O11 C46 C45 122.7(9) . . ?
C45 C47 H47 116.6 . . ?
N16 C47 C45 126.7(9) . . ?
N16 C47 H47 116.6 . . ?
N17 C48 C49 117.9(7) . . ?
O12 C48 C49 116.3(7) . . ?
O12 C48 N17 125.8(8) . . ?
C50 C49 C48 124.0(7) . . ?
N18 C49 C48 115.2(6) . . ?
N18 C49 C50 120.6(7) . . ?
N19 C50 C49 118.4(7) . . ?
N19 C50 N20 119.3(7) . . ?
N20 C50 C49 122.4(8) . . ?
C52 C51 H51 118.0 . . ?
N19 C51 H51 118.0 . . ?
N19 C51 C52 124.0(8) . . ?
C51 C52 H52 120.5 . . ?
N18 C52 C51 118.9(8) . . ?
N18 C52 H52 120.5 . . ?
O13 C53 Dy3 170.0(5) . . ?
O13 C53 O14 123.7(7) . . ?
O13 C53 O15 123.3(6) . . ?
O14 C53 Dy3 53.8(3) . . ?
O15 C53 Dy3 60.4(4) . . ?
O15 C53 O14 113.0(6) . . ?
O16 C54 Dy1 55.6(3) . . ?
O17 C54 Dy1 59.5(3) . . ?
O17 C54 O16 114.1(6) . . ?
O18 C54 Dy1 171.1(5) . . ?
O18 C54 O16 123.3(6) . . ?
O18 C54 O17 122.6(6) . . ?
C54 Dy1 Dy2 56.26(13) . . ?
N1 Dy1 C54 149.1(2) . . ?
N1 Dy1 Dy2 96.06(14) . . ?
N1 Dy1 N18 70.1(2) . 2_656 ?
N18 Dy1 C54 138.79(19) 2_656 . ?
N18 Dy1 Dy2 137.03(14) 2_656 . ?
O1W Dy1 C54 86.7(2) . . ?
O1W Dy1 Dy2 69.99(13) . . ?
O1W Dy1 N1 96.8(2) . . ?
O1W Dy1 N18 71.57(19) . 2_656 ?
O1W Dy1 O3 70.5(2) . . ?
O1W Dy1 O12 88.3(2) . 2_656 ?
O1W Dy1 O17 68.28(18) . . ?
O2 Dy1 C54 120.5(2) . . ?
O2 Dy1 Dy2 141.84(14) . . ?
O2 Dy1 N1 71.3(2) . . ?
O2 Dy1 N18 73.71(19) . 2_656 ?
O2 Dy1 O1W 145.28(19) . . ?
O2 Dy1 O3 125.72(19) . . ?
O2 Dy1 O12 74.77(19) . 2_656 ?
O2 Dy1 O13 74.11(17) . . ?
O2 Dy1 O16 97.77(18) . . ?
O2 Dy1 O17 144.36(18) . . ?
O3 Dy1 C54 89.54(17) . . ?
O3 Dy1 Dy2 33.35(11) . . ?
O3 Dy1 N1 63.29(18) . . ?
O3 Dy1 N18 113.96(18) . 2_656 ?
O3 Dy1 O12 158.22(17) . 2_656 ?
O3 Dy1 O17 65.78(15) . . ?
O12 Dy1 C54 84.44(17) 2_656 . ?
O12 Dy1 Dy2 134.90(12) 2_656 . ?
O12 Dy1 N1 126.25(18) 2_656 . ?
O12 Dy1 N18 60.97(18) 2_656 2_656 ?
O13 Dy1 C54 74.74(18) . . ?
O13 Dy1 Dy2 68.53(11) . . ?
O13 Dy1 N1 82.63(19) . . ?
O13 Dy1 N18 143.02(17) . 2_656 ?
O13 Dy1 O1W 138.20(18) . . ?
O13 Dy1 O3 72.21(17) . . ?
O13 Dy1 O12 125.62(17) . 2_656 ?
O13 Dy1 O16 78.40(17) . . ?
O13 Dy1 O17 79.75(16) . . ?
O16 Dy1 C54 26.55(17) . . ?
O16 Dy1 Dy2 82.39(10) . . ?
O16 Dy1 N1 160.2(2) . . ?
O16 Dy1 N18 123.70(18) . 2_656 ?
O16 Dy1 O1W 101.2(2) . . ?
O16 Dy1 O3 115.27(15) . . ?
O16 Dy1 O12 63.10(16) . 2_656 ?
O16 Dy1 O17 52.85(15) . . ?
O17 Dy1 C54 26.62(17) . . ?
O17 Dy1 Dy2 33.05(10) . . ?
O17 Dy1 N1 129.00(17) . . ?
O17 Dy1 N18 136.97(17) . 2_656 ?
O17 Dy1 O12 102.59(16) . 2_656 ?
Dy1 Dy2 Dy3 99.335(12) . . ?
N3 Dy2 Dy1 97.51(14) . . ?
N3 Dy2 Dy3 99.80(15) . . ?
N6 Dy2 Dy1 163.05(16) . . ?
N6 Dy2 Dy3 97.47(16) . . ?
N6 Dy2 N3 77.3(2) . . ?
O2W Dy2 Dy1 108.69(11) . . ?
O2W Dy2 Dy3 75.21(12) . . ?
O2W Dy2 N3 153.77(18) . . ?
O2W Dy2 N6 77.86(18) . . ?
O2W Dy2 O3 142.66(16) . . ?
O2W Dy2 O6 83.41(17) . . ?
O3 Dy2 Dy1 34.09(12) . . ?
O3 Dy2 Dy3 102.54(12) . . ?
O3 Dy2 N3 63.46(18) . . ?
O3 Dy2 N6 138.24(18) . . ?
O3 Dy2 O6 116.75(17) . . ?
O5 Dy2 Dy1 88.40(13) . . ?
O5 Dy2 Dy3 171.09(13) . . ?
O5 Dy2 N3 83.4(2) . . ?
O5 Dy2 N6 75.0(2) . . ?
O5 Dy2 O2W 98.20(18) . . ?
O5 Dy2 O3 86.35(18) . . ?
O5 Dy2 O6 139.02(18) . . ?
O5 Dy2 O14 154.33(17) . . ?
O5 Dy2 O17 82.58(18) . . ?
O6 Dy2 Dy1 130.13(12) . . ?
O6 Dy2 Dy3 35.49(11) . . ?
O6 Dy2 N3 78.63(18) . . ?
O6 Dy2 N6 65.2(2) . . ?
O14 Dy2 Dy1 67.19(11) . . ?
O14 Dy2 Dy3 32.34(11) . . ?
O14 Dy2 N3 106.65(18) . . ?
O14 Dy2 N6 129.7(2) . . ?
O14 Dy2 O2W 83.11(16) . . ?
O14 Dy2 O3 77.81(16) . . ?
O14 Dy2 O6 66.65(16) . . ?
O14 Dy2 O17 72.96(16) . . ?
O17 Dy2 Dy1 35.43(11) . . ?
O17 Dy2 Dy3 101.14(12) . . ?
O17 Dy2 N3 130.92(18) . . ?
O17 Dy2 N6 141.7(2) . . ?
O17 Dy2 O2W 74.98(16) . . ?
O17 Dy2 O3 68.87(16) . . ?
O17 Dy2 O6 136.00(16) . . ?
C53 Dy3 Dy2 55.44(15) . . ?
C53 Dy3 Dy4 55.62(15) . . ?
Dy4 Dy3 Dy2 110.709(13) . . ?
N8 Dy3 C53 139.69(19) . . ?
N8 Dy3 Dy2 95.56(15) . . ?
N8 Dy3 Dy4 135.27(14) . . ?
N11 Dy3 C53 144.9(2) . . ?
N11 Dy3 Dy2 150.81(14) . . ?
N11 Dy3 Dy4 94.96(15) . . ?
N11 Dy3 N8 74.0(2) . . ?
N11 Dy3 O15 127.94(18) . . ?
O3W Dy3 C53 86.67(19) . . ?
O3W Dy3 Dy2 98.77(13) . . ?
O3W Dy3 Dy4 71.27(13) . . ?
O3W Dy3 N8 69.37(18) . . ?
O3W Dy3 N11 102.6(2) . . ?
O3W Dy3 O6 83.70(17) . . ?
O3W Dy3 O15 68.80(17) . . ?
O6 Dy3 C53 84.33(18) . . ?
O6 Dy3 Dy2 33.84(11) . . ?
O6 Dy3 Dy4 132.79(11) . . ?
O6 Dy3 N8 61.89(19) . . ?
O6 Dy3 N11 129.96(19) . . ?
O6 Dy3 O15 100.92(16) . . ?
O8 Dy3 C53 119.25(19) . . ?
O8 Dy3 Dy2 78.87(12) . . ?
O8 Dy3 Dy4 144.47(12) . . ?
O8 Dy3 N8 74.09(18) . . ?
O8 Dy3 N11 72.08(19) . . ?
O8 Dy3 O3W 142.99(17) . . ?
O8 Dy3 O6 74.06(16) . . ?
O8 Dy3 O9 130.27(17) . . ?
O8 Dy3 O14 96.02(16) . . ?
O8 Dy3 O15 143.66(16) . . ?
O8 Dy3 O18 75.51(16) . 2_656 ?
O9 Dy3 C53 89.10(19) . . ?
O9 Dy3 Dy2 144.07(12) . . ?
O9 Dy3 Dy4 33.50(12) . . ?
O9 Dy3 N8 111.28(19) . . ?
O9 Dy3 N11 63.29(19) . . ?
O9 Dy3 O3W 70.75(17) . . ?
O9 Dy3 O6 153.95(16) . . ?
O9 Dy3 O15 65.66(16) . . ?
O14 Dy3 C53 26.45(18) . . ?
O14 Dy3 Dy2 31.03(11) . . ?
O14 Dy3 Dy4 81.72(11) . . ?
O14 Dy3 N8 125.38(18) . . ?
O14 Dy3 N11 154.53(18) . . ?
O14 Dy3 O3W 100.20(17) . . ?
O14 Dy3 O6 63.74(15) . . ?
O14 Dy3 O9 114.96(16) . . ?
O14 Dy3 O15 52.22(16) . . ?
O15 Dy3 C53 26.16(18) . . ?
O15 Dy3 Dy2 78.46(11) . . ?
O15 Dy3 Dy4 32.99(11) . . ?
O15 Dy3 N8 136.17(17) . . ?
O18 Dy3 C53 75.56(18) 2_656 . ?
O18 Dy3 Dy2 99.79(12) 2_656 . ?
O18 Dy3 Dy4 69.20(11) 2_656 . ?
O18 Dy3 N8 142.39(17) 2_656 . ?
O18 Dy3 N11 75.95(19) 2_656 . ?
O18 Dy3 O3W 140.12(17) 2_656 . ?
O18 Dy3 O6 128.36(16) 2_656 . ?
O18 Dy3 O9 73.52(16) 2_656 . ?
O18 Dy3 O14 79.31(16) 2_656 . ?
O18 Dy3 O15 80.81(15) 2_656 . ?
N13 Dy4 Dy3 97.89(15) . . ?
N16 Dy4 Dy3 163.84(16) . . ?
N16 Dy4 N13 78.4(2) . . ?
O4W Dy4 Dy3 109.98(12) . . ?
O4W Dy4 N13 151.5(2) . . ?
O4W Dy4 N16 76.3(2) . . ?
O9 Dy4 Dy3 34.24(12) . . ?
O9 Dy4 N13 63.68(19) . . ?
O9 Dy4 N16 139.6(2) . . ?
O9 Dy4 O4W 143.64(17) . . ?
O11 Dy4 Dy3 89.24(15) . . ?
O11 Dy4 N13 83.1(2) . . ?
O11 Dy4 N16 74.7(2) . . ?
O11 Dy4 O4W 102.4(2) . . ?
O11 Dy4 O9 86.95(19) . . ?
O11 Dy4 O12 137.95(19) . . ?
O11 Dy4 O15 81.71(19) . . ?
O11 Dy4 O16 155.46(19) . 2_656 ?
O12 Dy4 Dy3 129.37(11) . . ?
O12 Dy4 N13 76.39(19) . . ?
O12 Dy4 N16 65.44(19) . . ?
O12 Dy4 O4W 81.40(19) . . ?
O12 Dy4 O9 114.81(17) . . ?
O15 Dy4 Dy3 37.03(12) . . ?
O15 Dy4 N13 132.1(2) . . ?
O15 Dy4 N16 138.7(2) . . ?
O15 Dy4 O4W 76.29(18) . . ?
O15 Dy4 O9 70.36(17) . . ?
O15 Dy4 O12 138.29(17) . . ?
O15 Dy4 O16 75.48(17) . 2_656 ?
O16 Dy4 Dy3 67.06(12) 2_656 . ?
O16 Dy4 N13 105.56(19) 2_656 . ?
O16 Dy4 N16 129.1(2) 2_656 . ?
O16 Dy4 O4W 81.05(18) 2_656 . ?
O16 Dy4 O9 77.02(16) 2_656 . ?
O16 Dy4 O12 66.48(16) 2_656 . ?
C8 N1 Dy1 130.0(6) . . ?
C8 N1 N2 111.9(7) . . ?
N2 N1 Dy1 118.0(4) . . ?
C9 N2 N1 111.5(6) . . ?
C10 N3 C13 117.9(7) . . ?
C10 N3 Dy2 116.1(5) . . ?
C13 N3 Dy2 125.7(5) . . ?
C11 N4 C12 118.4(7) . . ?
C11 N5 H5A 120.0 . . ?
C11 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C21 N6 Dy2 129.4(6) . . ?
C21 N6 N7 112.6(6) . . ?
N7 N6 Dy2 117.7(5) . . ?
C22 N7 N6 112.0(6) . . ?
C23 N8 C26 120.6(7) . . ?
C23 N8 Dy3 115.8(5) . . ?
C26 N8 Dy3 122.6(6) . . ?
C25 N9 C24 116.5(8) . . ?
C24 N10 H10A 120.0 . . ?
C24 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C34 N11 Dy3 128.5(6) . . ?
C34 N11 N12 113.4(6) . . ?
N12 N11 Dy3 118.1(4) . . ?
C35 N12 N11 112.8(6) . . ?
C36 N13 C39 118.9(8) . . ?
C36 N13 Dy4 116.1(5) . . ?
C39 N13 Dy4 124.9(6) . . ?
C38 N14 C37 118.3(9) . . ?
C37 N15 H15A 120.0 . . ?
C37 N15 H15B 120.0 . . ?
H15A N15 H15B 120.0 . . ?
C47 N16 Dy4 129.7(6) . . ?
C47 N16 N17 112.1(7) . . ?
N17 N16 Dy4 118.0(4) . . ?
C48 N17 N16 111.1(6) . . ?
C49 N18 C52 119.3(7) . . ?
C49 N18 Dy1 115.1(5) . 2_656 ?
C52 N18 Dy1 124.4(5) . 2_656 ?
C50 N19 C51 118.8(7) . . ?
C50 N20 H20A 120.0 . . ?
C50 N20 H20B 120.0 . . ?
H20A N20 H20B 120.0 . . ?
Dy1 O1W H1WA 120.7 . . ?
Dy1 O1W H1WB 120.5 . . ?
H1WA O1W H1WB 104.5 . . ?
C7 O2 Dy1 136.5(5) . . ?
Dy2 O2W H2WA 111.2 . . ?
Dy2 O2W H2WB 111.8 . . ?
H2WA O2W H2WB 104.5 . . ?
C9 O3 Dy1 119.7(4) . . ?
C9 O3 Dy2 127.7(4) . . ?
Dy2 O3 Dy1 112.55(19) . . ?
Dy3 O3W H3WA 109.4 . . ?
Dy3 O3W H3WB 109.3 . . ?
H3WA O3W H3WB 104.5 . . ?
C14 O4 C15 112.3(8) . . ?
Dy4 O4W H4WA 109.7 . . ?
Dy4 O4W H4WB 109.2 . . ?
H4WA O4W H4WB 104.3 . . ?
C20 O5 Dy2 138.5(5) . . ?
C22 O6 Dy2 119.2(5) . . ?
C22 O6 Dy3 121.4(5) . . ?
Dy2 O6 Dy3 110.67(17) . . ?
C28 O7 C27 119.1(6) . . ?
C33 O8 Dy3 136.0(5) . . ?
C35 O9 Dy3 121.0(5) . . ?
C35 O9 Dy4 124.1(5) . . ?
Dy4 O9 Dy3 112.26(19) . . ?
C41 O10 C40 116.0(8) . . ?
C46 O11 Dy4 139.9(6) . . ?
C48 O12 Dy1 120.4(5) . 2_656 ?
C48 O12 Dy4 119.0(5) . . ?
Dy4 O12 Dy1 112.28(19) . 2_656 ?
C53 O13 Dy1 134.9(5) . . ?
C53 O14 Dy2 133.7(4) . . ?
C53 O14 Dy3 99.7(4) . . ?
Dy2 O14 Dy3 116.62(18) . . ?
C53 O15 Dy3 93.5(4) . . ?
C53 O15 Dy4 135.6(4) . . ?
Dy4 O15 Dy3 109.98(19) . . ?
C54 O16 Dy1 97.8(4) . . ?
C54 O16 Dy4 134.3(4) . 2_656 ?
Dy4 O16 Dy1 116.94(19) 2_656 . ?
C54 O17 Dy1 93.9(4) . . ?
C54 O17 Dy2 135.4(4) . . ?
Dy2 O17 Dy1 111.52(18) . . ?
C54 O18 Dy3 134.5(4) . 2_656 ?
C2 O21 C1 118.2(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O21 1.405(11) . ?
C2 C3 1.377(12) . ?
C2 C7 1.422(12) . ?
C2 O21 1.347(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.422(12) . ?
C6 C7 1.422(12) . ?
C6 C8 1.457(12) . ?
C7 O2 1.298(9) . ?
C8 H8 0.9500 . ?
C8 N1 1.284(10) . ?
C9 C10 1.470(11) . ?
C9 N2 1.313(10) . ?
C9 O3 1.290(8) . ?
C10 C11 1.452(11) . ?
C10 N3 1.343(10) . ?
C11 N4 1.329(12) . ?
C11 N5 1.330(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(12) . ?
C12 N4 1.338(12) . ?
C13 H13 0.9500 . ?
C13 N3 1.344(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 O4 1.389(14) . ?
C15 C16 1.352(12) . ?
C15 C20 1.427(12) . ?
C15 O4 1.394(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.419(12) . ?
C19 C20 1.400(12) . ?
C19 C21 1.451(13) . ?
C20 O5 1.318(9) . ?
C21 H21 0.9500 . ?
C21 N6 1.278(10) . ?
C22 C23 1.488(12) . ?
C22 N7 1.309(10) . ?
C22 O6 1.295(9) . ?
C23 C24 1.449(11) . ?
C23 N8 1.317(11) . ?
C24 N9 1.352(13) . ?
C24 N10 1.315(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.346(13) . ?
C25 N9 1.322(13) . ?
C26 H26 0.9500 . ?
C26 N8 1.328(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 O7 1.444(9) . ?
C28 C29 1.370(11) . ?
C28 C33 1.431(11) . ?
C28 O7 1.368(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.418(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.404(11) . ?
C32 C33 1.415(12) . ?
C32 C34 1.435(12) . ?
C33 O8 1.289(9) . ?
C34 H34 0.9500 . ?
C34 N11 1.285(10) . ?
C35 C36 1.486(11) . ?
C35 N12 1.274(10) . ?
C35 O9 1.309(9) . ?
C36 C37 1.442(12) . ?
C36 N13 1.312(11) . ?
C37 N14 1.354(12) . ?
C37 N15 1.307(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(13) . ?
C38 N14 1.336(12) . ?
C39 H39 0.9500 . ?
C39 N13 1.345(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 O10 1.460(12) . ?
C41 C42 1.366(14) . ?
C41 C46 1.409(14) . ?
C41 O10 1.373(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.354(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.348(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.405(12) . ?
C45 C46 1.377(14) . ?
C45 C47 1.458(13) . ?
C46 O11 1.341(10) . ?
C47 H47 0.9500 . ?
C47 N16 1.289(11) . ?
C48 C49 1.482(11) . ?
C48 N17 1.307(10) . ?
C48 O12 1.304(9) . ?
C49 C50 1.445(11) . ?
C49 N18 1.320(10) . ?
C50 N19 1.307(11) . ?
C50 N20 1.326(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.363(12) . ?
C51 N19 1.316(11) . ?
C52 H52 0.9500 . ?
C52 N18 1.325(10) . ?
C53 Dy3 2.908(7) . ?
C53 O13 1.247(9) . ?
C53 O14 1.314(8) . ?
C53 O15 1.285(9) . ?
C54 Dy1 2.865(7) . ?
C54 O16 1.292(8) . ?
C54 O17 1.287(8) . ?
C54 O18 1.260(8) . ?
Dy1 Dy2 3.9690(5) . ?
Dy1 N1 2.518(6) . ?
Dy1 N18 2.675(6) 2_656 ?
Dy1 O1W 2.396(6) . ?
Dy1 O2 2.242(5) . ?
Dy1 O3 2.409(5) . ?
Dy1 O12 2.484(5) 2_656 ?
Dy1 O13 2.378(5) . ?
Dy1 O16 2.387(5) . ?
Dy1 O17 2.473(5) . ?
Dy2 Dy3 3.9807(7) . ?
Dy2 N3 2.625(6) . ?
Dy2 N6 2.464(6) . ?
Dy2 O2W 2.346(5) . ?
Dy2 O3 2.363(4) . ?
Dy2 O5 2.212(5) . ?
Dy2 O6 2.369(5) . ?
Dy2 O14 2.296(5) . ?
Dy2 O17 2.327(4) . ?
Dy3 Dy4 3.9531(6) . ?
Dy3 N8 2.653(6) . ?
Dy3 N11 2.515(6) . ?
Dy3 O3W 2.438(5) . ?
Dy3 O6 2.470(5) . ?
Dy3 O8 2.238(4) . ?
Dy3 O9 2.404(5) . ?
Dy3 O14 2.382(5) . ?
Dy3 O15 2.533(5) . ?
Dy3 O18 2.354(4) 2_656 ?
Dy4 N13 2.585(7) . ?
Dy4 N16 2.448(7) . ?
Dy4 O4W 2.379(5) . ?
Dy4 O9 2.358(5) . ?
Dy4 O11 2.235(5) . ?
Dy4 O12 2.339(5) . ?
Dy4 O15 2.290(5) . ?
Dy4 O16 2.312(4) 2_656 ?
N1 N2 1.410(9) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 N7 1.420(9) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N11 N12 1.426(9) . ?
N15 H15A 0.8800 . ?
N15 H15B 0.8800 . ?
N16 N17 1.410(10) . ?
N20 H20A 0.8800 . ?
N20 H20B 0.8800 . ?
O1W H1WA 0.8709 . ?
O1W H1WB 0.8696 . ?
O2W H2WA 0.8705 . ?
O2W H2WB 0.8689 . ?
O3W H3WA 0.8710 . ?
O3W H3WB 0.8714 . ?
O4W H4WA 0.8716 . ?
O4W H4WB 0.8722 . ?
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
C2 C3 C4 C5 0.6(16) . . . . ?
C2 C7 O2 Dy1 -142.4(7) . . . . ?
C3 C2 C7 C6 -1.3(13) . . . . ?
C3 C2 C7 O2 178.2(8) . . . . ?
C3 C2 O21 C1 -11.5(14) . . . . ?
C3 C4 C5 C6 -0.7(17) . . . . ?
C4 C5 C6 C7 -0.2(15) . . . . ?
C4 C5 C6 C8 -179.6(10) . . . . ?
C5 C6 C7 C2 1.2(13) . . . . ?
C5 C6 C7 O2 -178.3(8) . . . . ?
C5 C6 C8 N1 166.5(9) . . . . ?
C6 C7 O2 Dy1 37.1(12) . . . . ?
C6 C8 N1 Dy1 -6.7(13) . . . . ?
C6 C8 N1 N2 177.8(8) . . . . ?
C7 C2 C3 C4 0.4(15) . . . . ?
C7 C2 O21 C1 168.0(8) . . . . ?
C7 C6 C8 N1 -12.8(14) . . . . ?
C8 C6 C7 C2 -179.5(8) . . . . ?
C8 C6 C7 O2 1.1(14) . . . . ?
C8 N1 N2 C9 -172.2(7) . . . . ?
C9 C10 C11 N4 178.2(8) . . . . ?
C9 C10 C11 N5 1.5(14) . . . . ?
C9 C10 N3 C13 177.7(8) . . . . ?
C9 C10 N3 Dy2 -8.3(9) . . . . ?
C10 C9 N2 N1 175.4(7) . . . . ?
C10 C9 O3 Dy1 172.0(5) . . . . ?
C10 C9 O3 Dy2 -6.9(9) . . . . ?
C10 C11 N4 C12 3.6(14) . . . . ?
C11 C10 N3 C13 -2.2(12) . . . . ?
C11 C10 N3 Dy2 171.7(6) . . . . ?
C12 C13 N3 C10 4.5(14) . . . . ?
C12 C13 N3 Dy2 -168.8(7) . . . . ?
C13 C12 N4 C11 -1.4(15) . . . . ?
C15 C16 C17 C18 5.1(16) . . . . ?
C15 C20 O5 Dy2 -161.9(6) . . . . ?
C16 C15 C20 C19 1.5(13) . . . . ?
C16 C15 C20 O5 179.9(8) . . . . ?
C16 C15 O4 C14 -13.1(14) . . . . ?
C16 C17 C18 C19 -4.4(15) . . . . ?
C17 C18 C19 C20 2.2(14) . . . . ?
C17 C18 C19 C21 -176.8(9) . . . . ?
C18 C19 C20 C15 -0.8(12) . . . . ?
C18 C19 C20 O5 -179.1(8) . . . . ?
C18 C19 C21 N6 176.4(8) . . . . ?
C19 C20 O5 Dy2 16.4(12) . . . . ?
C19 C21 N6 Dy2 -7.6(12) . . . . ?
C19 C21 N6 N7 179.6(7) . . . . ?
C20 C15 C16 C17 -3.7(15) . . . . ?
C20 C15 O4 C14 167.6(10) . . . . ?
C20 C19 C21 N6 -2.6(14) . . . . ?
C21 C19 C20 C15 178.1(8) . . . . ?
C21 C19 C20 O5 -0.2(13) . . . . ?
C21 N6 N7 C22 177.6(7) . . . . ?
C22 C23 C24 N9 -173.2(8) . . . . ?
C22 C23 C24 N10 4.9(14) . . . . ?
C22 C23 N8 C26 175.1(7) . . . . ?
C22 C23 N8 Dy3 -16.1(8) . . . . ?
C23 C22 N7 N6 -179.1(6) . . . . ?
C23 C22 O6 Dy2 174.3(5) . . . . ?
C23 C22 O6 Dy3 29.9(8) . . . . ?
C23 C24 N9 C25 -2.0(14) . . . . ?
C24 C23 N8 C26 -1.1(11) . . . . ?
C24 C23 N8 Dy3 167.7(6) . . . . ?
C25 C26 N8 C23 -0.9(12) . . . . ?
C25 C26 N8 Dy3 -169.0(6) . . . . ?
C26 C25 N9 C24 -0.1(15) . . . . ?
C28 C29 C30 C31 0.3(16) . . . . ?
C28 C33 O8 Dy3 144.3(6) . . . . ?
C29 C28 C33 C32 -0.2(12) . . . . ?
C29 C28 C33 O8 -179.2(8) . . . . ?
C29 C28 O7 C27 11.5(12) . . . . ?
C29 C30 C31 C32 2.0(17) . . . . ?
C30 C31 C32 C33 -3.5(15) . . . . ?
C30 C31 C32 C34 179.2(9) . . . . ?
C31 C32 C33 C28 2.5(12) . . . . ?
C31 C32 C33 O8 -178.5(8) . . . . ?
C31 C32 C34 N11 -169.6(9) . . . . ?
C32 C33 O8 Dy3 -34.7(11) . . . . ?
C32 C34 N11 Dy3 5.1(13) . . . . ?
C32 C34 N11 N12 -175.6(8) . . . . ?
C33 C28 C29 C30 -1.2(14) . . . . ?
C33 C28 O7 C27 -169.3(7) . . . . ?
C33 C32 C34 N11 13.2(14) . . . . ?
C34 C32 C33 C28 179.7(7) . . . . ?
C34 C32 C33 O8 -1.4(12) . . . . ?
C34 N11 N12 C35 178.7(7) . . . . ?
C35 C36 C37 N14 -170.2(8) . . . . ?
C35 C36 C37 N15 10.2(16) . . . . ?
C35 C36 N13 C39 172.8(7) . . . . ?
C35 C36 N13 Dy4 -11.1(9) . . . . ?
C36 C35 N12 N11 178.4(7) . . . . ?
C36 C35 O9 Dy3 -175.8(5) . . . . ?
C36 C35 O9 Dy4 24.0(8) . . . . ?
C36 C37 N14 C38 -4.5(15) . . . . ?
C37 C36 N13 C39 -6.1(12) . . . . ?
C37 C36 N13 Dy4 170.1(7) . . . . ?
C38 C39 N13 C36 -0.1(12) . . . . ?
C38 C39 N13 Dy4 -175.9(6) . . . . ?
C39 C38 N14 C37 -1.6(15) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C41 C46 O11 Dy4 -179.7(7) . . . . ?
C42 C41 C46 C45 -1.6(16) . . . . ?
C42 C41 C46 O11 -177.2(10) . . . . ?
C42 C41 O10 C40 -6.0(16) . . . . ?
C42 C43 C44 C45 1(2) . . . . ?
C43 C44 C45 C46 -1.2(18) . . . . ?
C43 C44 C45 C47 -175.4(12) . . . . ?
C44 C45 C46 C41 1.3(15) . . . . ?
C44 C45 C46 O11 176.8(10) . . . . ?
C44 C45 C47 N16 174.8(10) . . . . ?
C45 C46 O11 Dy4 5.0(16) . . . . ?
C45 C47 N16 Dy4 11.6(15) . . . . ?
C45 C47 N16 N17 -173.0(9) . . . . ?
C46 C41 C42 C43 1.6(19) . . . . ?
C46 C41 O10 C40 173.6(10) . . . . ?
C46 C45 C47 N16 0.9(17) . . . . ?
C47 C45 C46 C41 175.0(10) . . . . ?
C47 C45 C46 O11 -9.6(16) . . . . ?
C47 N16 N17 C48 175.8(8) . . . . ?
C48 C49 C50 N19 171.0(8) . . . . ?
C48 C49 C50 N20 -9.5(13) . . . . ?
C48 C49 N18 C52 -170.8(7) . . . . ?
C48 C49 N18 Dy1 21.5(9) . . . 2_656 ?
C49 C48 N17 N16 -174.6(7) . . . . ?
C49 C48 O12 Dy1 -32.6(9) . . . 2_656 ?
C49 C48 O12 Dy4 -178.3(5) . . . . ?
C49 C50 N19 C51 1.2(12) . . . . ?
C50 C49 N18 C52 4.4(11) . . . . ?
C50 C49 N18 Dy1 -163.3(6) . . . 2_656 ?
C51 C52 N18 C49 -2.6(12) . . . . ?
C51 C52 N18 Dy1 163.9(6) . . . 2_656 ?
C52 C51 N19 C50 0.6(14) . . . . ?
Dy1 C54 O16 Dy4 -140.6(6) . . . 2_656 ?
Dy1 C54 O17 Dy2 -126.3(6) . . . . ?
Dy1 N1 N2 C9 11.7(8) . . . . ?
Dy2 N6 N7 C22 3.8(7) . . . . ?
Dy3 C53 O13 Dy1 93(3) . . . . ?
Dy3 C53 O14 Dy2 142.4(6) . . . . ?
Dy3 C53 O15 Dy4 123.4(6) . . . . ?
Dy3 N11 N12 C35 -1.8(8) . . . . ?
Dy4 N16 N17 C48 -8.2(9) . . . . ?
N2 C9 C10 C11 14.1(12) . . . . ?
N2 C9 C10 N3 -165.8(7) . . . . ?
N2 C9 O3 Dy1 -12.6(10) . . . . ?
N2 C9 O3 Dy2 168.5(6) . . . . ?
N3 C10 C11 N4 -1.9(14) . . . . ?
N3 C10 C11 N5 -178.5(9) . . . . ?
N4 C12 C13 N3 -2.8(16) . . . . ?
N5 C11 N4 C12 -179.6(9) . . . . ?
N7 C22 C23 C24 -10.6(12) . . . . ?
N7 C22 C23 N8 173.4(7) . . . . ?
N7 C22 O6 Dy2 -6.1(9) . . . . ?
N7 C22 O6 Dy3 -150.6(6) . . . . ?
N8 C23 C24 N9 2.6(13) . . . . ?
N8 C23 C24 N10 -179.3(9) . . . . ?
N9 C25 C26 N8 1.6(15) . . . . ?
N10 C24 N9 C25 179.9(10) . . . . ?
N12 C35 C36 C37 -6.9(13) . . . . ?
N12 C35 C36 N13 174.3(7) . . . . ?
N12 C35 O9 Dy3 3.6(10) . . . . ?
N12 C35 O9 Dy4 -156.6(6) . . . . ?
N13 C36 C37 N14 8.6(14) . . . . ?
N13 C36 C37 N15 -171.0(10) . . . . ?
N14 C38 C39 N13 4.2(15) . . . . ?
N15 C37 N14 C38 175.1(10) . . . . ?
N17 C48 C49 C50 7.5(12) . . . . ?
N17 C48 C49 N18 -177.5(7) . . . . ?
N17 C48 O12 Dy1 150.0(7) . . . 2_656 ?
N17 C48 O12 Dy4 4.2(11) . . . . ?
N18 C49 C50 N19 -3.7(12) . . . . ?
N18 C49 C50 N20 175.8(8) . . . . ?
N19 C51 C52 N18 0.0(14) . . . . ?
N20 C50 N19 C51 -178.4(8) . . . . ?
O3 C9 C10 C11 -170.2(8) . . . . ?
O3 C9 C10 N3 9.9(10) . . . . ?
O3 C9 N2 N1 0.1(11) . . . . ?
O4 C15 C16 C17 177.0(9) . . . . ?
O4 C15 C20 C19 -179.1(7) . . . . ?
O4 C15 C20 O5 -0.7(11) . . . . ?
O6 C22 C23 C24 169.0(8) . . . . ?
O6 C22 C23 N8 -7.0(10) . . . . ?
O6 C22 N7 N6 1.4(10) . . . . ?
O7 C28 C29 C30 177.9(8) . . . . ?
O7 C28 C33 C32 -179.4(7) . . . . ?
O7 C28 C33 O8 1.6(10) . . . . ?
O9 C35 C36 C37 172.5(8) . . . . ?
O9 C35 C36 N13 -6.3(10) . . . . ?
O9 C35 N12 N11 -1.0(11) . . . . ?
O10 C41 C42 C43 -178.8(11) . . . . ?
O10 C41 C46 C45 178.8(9) . . . . ?
O10 C41 C46 O11 3.3(14) . . . . ?
O12 C48 C49 C50 -170.2(7) . . . . ?
O12 C48 C49 N18 4.8(11) . . . . ?
O12 C48 N17 N16 2.8(12) . . . . ?
O13 C53 O14 Dy2 -49.4(10) . . . . ?
O13 C53 O14 Dy3 168.1(6) . . . . ?
O13 C53 O15 Dy3 -169.1(6) . . . . ?
O13 C53 O15 Dy4 -45.6(10) . . . . ?
O14 C53 O13 Dy1 20.9(11) . . . . ?
O14 C53 O15 Dy3 12.0(6) . . . . ?
O14 C53 O15 Dy4 135.4(5) . . . . ?
O15 C53 O13 Dy1 -158.0(5) . . . . ?
O15 C53 O14 Dy2 129.5(5) . . . . ?
O15 C53 O14 Dy3 -12.9(6) . . . . ?
O16 C54 O17 Dy1 -11.0(6) . . . . ?
O16 C54 O17 Dy2 -137.3(5) . . . . ?
O16 C54 O18 Dy3 -27.3(10) . . . 2_656 ?
O17 C54 O16 Dy1 11.5(6) . . . . ?
O17 C54 O16 Dy4 -129.1(5) . . . 2_656 ?
O17 C54 O18 Dy3 151.8(5) . . . 2_656 ?
O18 C54 O16 Dy1 -169.3(6) . . . . ?
O18 C54 O16 Dy4 50.1(10) . . . 2_656 ?
O18 C54 O17 Dy1 169.8(6) . . . . ?
O18 C54 O17 Dy2 43.5(10) . . . . ?
O21 C2 C3 C4 179.9(9) . . . . ?
O21 C2 C7 C6 179.1(8) . . . . ?
O21 C2 C7 O2 -1.4(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 844.0 109.2 ?
2 0.000 0.500 0.500 844.0 109.2 ?
3 0.179 0.101 0.904 11.4 0.0 ?
4 0.179 0.899 0.404 11.4 0.0 ?
5 0.500 0.000 1.000 844.0 109.2 ?
6 0.500 0.000 0.500 844.0 109.2 ?
7 0.321 0.399 0.096 11.4 0.2 ?
8 0.321 0.601 0.596 11.4 0.0 ?
9 0.679 0.399 0.404 11.4 0.0 ?
10 0.679 0.601 0.904 11.4 0.0 ?
11 0.821 0.101 0.596 11.4 0.0 ?
12 0.821 0.899 0.096 11.4 0.2 ?
