#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:17:09 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245918.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_7245918
loop_
_publ_author_name
'Cao, Shouying'
'Fan, Chenpeng'
'Lu, Mengwen'
'Li, Meng'
'Zhou, Yuhang'
'Wang, Hongxia'
'Lin, Qingfang'
'Liang, Lili'
_publ_section_title
;
 Two heptanuclear cluster-based 3D metal--organic frameworks with a good
 magnetocaloric effect
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              309
_journal_page_last               313
_journal_paper_doi               10.1039/D2CE01350A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '0.5(C30 H76 Dy14 N6 O64), 4(Cl)'
_chemical_formula_sum            'C15 H38 Cl4 Dy7 N3 O32'
_chemical_formula_weight         2051.74
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-10-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2022-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.0761(3)
_cell_length_b                   12.0761(3)
_cell_length_c                   17.8609(5)
_cell_measurement_reflns_used    12573
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.5050
_cell_measurement_theta_min      1.9510
_cell_volume                     2255.73(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -37.00   0.50    1.37    --  -11.30 119.00  82.00   50
  2  ω    -10.00  16.00   0.50    1.37    --   10.52  60.00 -37.00   52
  3  ω     27.00  85.00   0.50    1.37    --   10.52  60.00 -37.00  116
  4  ω    -43.00  70.00   0.50    1.37    --  -11.30  35.00  37.00  226
  5  ω      0.00  33.00   0.50    1.37    --  -11.30 -99.00 120.00   66
  6  ω     -6.00  22.00   0.50    1.37    --  -11.30 -99.00  60.00   56
  7  ω     24.00  50.00   0.50    1.37    --   10.52 -99.00 -90.00   52
  8  ω    -10.00  33.00   0.50    1.37    --  -11.30 -99.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0517458000
_diffrn_orient_matrix_UB_12      0.0141415000
_diffrn_orient_matrix_UB_13      0.0244268000
_diffrn_orient_matrix_UB_21      0.0429744000
_diffrn_orient_matrix_UB_22      0.0460905000
_diffrn_orient_matrix_UB_23      -0.0258140000
_diffrn_orient_matrix_UB_31      -0.0086556000
_diffrn_orient_matrix_UB_32      0.0476922000
_diffrn_orient_matrix_UB_33      0.0177369000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18339
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.021
_exptl_crystal_description       block
_exptl_crystal_F_000             1870
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.927
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²+61.7569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1441
_reflns_number_total             1592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01350a2.cif
_cod_data_source_block           dy7
_cod_depositor_comments
'Adding full bibliography for 7245917--7245918.cif.'
_cod_original_cell_volume        2255.73(13)
_cod_database_code               7245918
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.386
_shelx_estimated_absorpt_t_min   0.386
_diffrn_oxdiff_digest_frames
;
015e1e20f3e32e6737faa49c487116d287007049e70
;
_diffrn_oxdiff_digest_hkl
;
01bf9311f117225989357a328ca7a3c90cef4d
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Shared sites
{C1, C1A}
{O3, O3A}
{O4, O4A}
2. Restrained distances
 O6-C4
 1.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
Uanis(Cl3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl3) = Uanis(Cl2)
Uanis(C1) = Uanis(C1A)
Uanis(O3) = Uanis(O3A)
Uanis(O4) = Uanis(O4A)
4. Others
 Sof(Cl3)=0.5*(1-FVAR(2))
 Sof(Cl2)=0.5*FVAR(2)
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O6(0.5) N1(0.5) H1A(0.5) C1(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) Cl1(0.166667) O3A(0.5) O4A(0.5)
 C1A(0.5) H1AA(0.5)
5.a Riding coordinates:
 N1(H1A)
5.b Rotating group:
 O1W(H1WA,H1WB)
5.c Ternary CH refined with riding coordinates:
 O1(H1), O2(H2)
5.d Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
5.e Aromatic/amide H refined with riding coordinates:
 C1A(H1AA)
;
_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 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.597
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Dy1 Dy 0.47625(4) 0.60370(4) 0.58379(2) 0.01278(15) Uani 1 1 d . . . . .
Dy2 Dy 0.333333 0.666667 0.750000 0.0092(2) Uani 1 6 d S T P A .
O1 O 0.333333 0.666667 0.5311(6) 0.011(2) Uani 1 3 d S T P A .
H1 H 0.333334 0.666666 0.475131 0.013 Uiso 1 3 calc RS T P . .
O1W O 0.4505(7) 0.4021(6) 0.6307(4) 0.0232(15) Uani 1 1 d . . . . .
H1WA H 0.475046 0.365039 0.596960 0.035 Uiso 1 1 d GR . . . .
H1WB H 0.368639 0.345270 0.637020 0.035 Uiso 1 1 d GR . . . .
O2 O 0.2914(6) 0.5170(6) 0.6522(3) 0.0113(11) Uani 1 1 d . . . . .
H2 H 0.265244 0.429518 0.671328 0.014 Uiso 1 1 calc R . . A .
O3 O 0.6259(6) 0.5505(6) 0.5176(4) 0.0167(13) Uani 0.5 1 d . . . A 1
O4 O 0.8288(6) 0.6092(7) 0.4902(4) 0.0242(15) Uani 0.5 1 d . . . A 1
O5 O 0.5039(10) 0.6093(11) 0.7303(6) 0.012(3) Uani 0.5 1 d . U . A -1
O6 O 0.6303(12) 0.6435(12) 0.8230(5) 0.023(3) Uani 0.5 1 d D . . A -1
N1 N 0.7076(15) 0.7192(15) 0.6374(8) 0.016(3) Uani 0.5 1 d . . . A .
H1A H 0.724624 0.795232 0.649078 0.019 Uiso 0.5 1 d R . . B 1
C1 C 0.7455(9) 0.6212(9) 0.5254(5) 0.0181(18) Uani 0.5 1 d . . . A 1
C2 C 0.7993(16) 0.7341(16) 0.5810(9) 0.011(3) Uani 0.5 1 d . U . A 1
H2A H 0.876180 0.741556 0.605651 0.013 Uiso 0.5 1 calc R . . A 1
H2B H 0.825790 0.814322 0.553017 0.013 Uiso 0.5 1 calc R . . A 1
C3 C 0.7190(17) 0.6616(18) 0.7094(11) 0.018(4) Uani 0.5 1 d . U . A -1
H3A H 0.719858 0.581265 0.699935 0.022 Uiso 0.5 1 calc R . . A -1
H3B H 0.798054 0.721787 0.736481 0.022 Uiso 0.5 1 calc R . . A -1
C4 C 0.6116(13) 0.6380(12) 0.750000 0.023(3) Uani 1 2 d DS TU P . .
Cl1 Cl 0.333333 0.666667 0.3466(7) 0.045(3) Uani 0.5 3 d S T P . .
Cl2 Cl 0.7302(6) 0.9544(6) 0.750000 0.0435(15) Uani 0.759(12) 2 d S TU P C 1
Cl3 Cl 0.209(3) 0.259(3) 0.6874(16) 0.0435(15) Uani 0.121(6) 1 d . U . C 2
O3A O 0.6259(6) 0.5505(6) 0.5176(4) 0.0167(13) Uani 0.5 1 d . . . A 2
O4A O 0.8288(6) 0.6092(7) 0.4902(4) 0.0242(15) Uani 0.5 1 d . . . A 2
C1A C 0.7455(9) 0.6212(9) 0.5254(5) 0.0181(18) Uani 0.5 1 d . . . A 2
H1AA H 0.774615 0.688712 0.560855 0.022 Uiso 0.5 1 calc R . . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Dy2 Dy1 Dy1 58.895(5) . 2_665 ?
O1 Dy1 Dy1 37.19(13) . 2_665 ?
O1 Dy1 Dy2 76.5(2) . . ?
O1 Dy1 O1W 134.20(18) . . ?
O1 Dy1 O3 77.4(2) . 7_666 ?
O1 Dy1 O3 128.6(3) . . ?
O1 Dy1 O5 118.9(3) . . ?
O1 Dy1 N1 136.4(3) . . ?
O1 Dy1 O3A 128.6(3) . . ?
O1W Dy1 Dy1 152.39(17) . 2_665 ?
O1W Dy1 Dy2 95.13(16) . . ?
O1W Dy1 O3 69.8(2) . . ?
O1W Dy1 O3 74.4(2) . 7_666 ?
O1W Dy1 O5 68.7(3) . . ?
O1W Dy1 N1 88.6(4) . . ?
O1W Dy1 O3A 69.8(2) . . ?
O2 Dy1 Dy1 34.09(14) 2_665 2_665 ?
O2 Dy1 Dy1 77.61(14) . 2_665 ?
O2 Dy1 Dy2 38.88(14) 2_665 . ?
O2 Dy1 Dy2 38.44(15) . . ?
O2 Dy1 O1 69.1(2) 2_665 . ?
O2 Dy1 O1 70.3(2) . . ?
O2 Dy1 O1W 75.6(2) . . ?
O2 Dy1 O1W 128.6(2) 2_665 . ?
O2 Dy1 O2 73.9(3) . 2_665 ?
O2 Dy1 O3 143.2(2) . . ?
O2 Dy1 O3 92.4(2) . 7_666 ?
O2 Dy1 O3 139.1(2) 2_665 . ?
O2 Dy1 O3 146.3(2) 2_665 7_666 ?
O2 Dy1 O4 142.0(2) . 8_566 ?
O2 Dy1 O5 64.1(3) . . ?
O2 Dy1 O5 61.0(3) 2_665 . ?
O2 Dy1 N1 126.1(3) . . ?
O2 Dy1 N1 77.4(3) 2_665 . ?
O2 Dy1 O3A 143.2(2) . . ?
O2 Dy1 O3A 139.1(2) 2_665 . ?
O3 Dy1 Dy1 113.69(14) 7_666 2_665 ?
O3 Dy1 Dy1 137.82(14) . 2_665 ?
O3 Dy1 Dy2 129.93(14) 7_666 . ?
O3 Dy1 Dy2 154.80(15) . . ?
O3 Dy1 O3 66.9(2) 7_666 . ?
O3 Dy1 O5 112.2(3) . . ?
O3 Dy1 O5 139.9(3) 7_666 . ?
O3 Dy1 N1 65.9(3) . . ?
O3 Dy1 N1 132.7(3) 7_666 . ?
O4 Dy1 Dy1 64.79(16) 8_566 2_665 ?
O4 Dy1 Dy2 116.40(17) 8_566 . ?
O4 Dy1 O1 76.3(2) 8_566 . ?
O4 Dy1 O1W 142.3(2) 8_566 . ?
O4 Dy1 O2 77.7(2) 8_566 2_665 ?
O4 Dy1 O3 73.2(2) 8_566 . ?
O4 Dy1 O3 97.6(2) 8_566 7_666 ?
O4 Dy1 O5 121.2(3) 8_566 . ?
O4 Dy1 N1 69.8(4) 8_566 . ?
O5 Dy1 Dy1 93.5(2) . 2_665 ?
O5 Dy1 Dy2 42.6(2) . . ?
N1 Dy1 Dy1 101.8(3) . 2_665 ?
N1 Dy1 Dy2 94.6(3) . . ?
N1 Dy1 O5 62.1(4) . . ?
O3A Dy1 Dy1 137.82(14) . 2_665 ?
O3A Dy1 Dy2 154.80(15) . . ?
O3A Dy1 N1 65.9(3) . . ?
Dy1 Dy2 Dy1 106.755(13) 3_565 12_567 ?
Dy1 Dy2 Dy1 62.212(10) 2_665 3_565 ?
Dy1 Dy2 Dy1 62.212(10) 2_665 . ?
Dy1 Dy2 Dy1 145.292(5) 11_667 3_565 ?
Dy1 Dy2 Dy1 62.212(10) . 3_565 ?
Dy1 Dy2 Dy1 62.212(10) 11_667 12_567 ?
Dy1 Dy2 Dy1 106.755(12) 11_667 2_665 ?
Dy1 Dy2 Dy1 145.292(5) 2_665 12_567 ?
Dy1 Dy2 Dy1 145.292(5) . 12_567 ?
Dy1 Dy2 Dy1 145.292(5) 11_667 . ?
O2 Dy2 Dy1 79.35(14) . 2_665 ?
O2 Dy2 Dy1 38.55(14) 3_565 2_665 ?
O2 Dy2 Dy1 38.55(14) 2_665 . ?
O2 Dy2 Dy1 113.39(14) 10_557 3_565 ?
O2 Dy2 Dy1 113.38(14) 11_667 . ?
O2 Dy2 Dy1 113.38(14) . 12_567 ?
O2 Dy2 Dy1 36.72(14) . . ?
O2 Dy2 Dy1 113.39(14) 3_565 11_667 ?
O2 Dy2 Dy1 173.80(14) 12_567 . ?
O2 Dy2 Dy1 112.17(14) 10_557 . ?
O2 Dy2 Dy1 38.55(14) 12_567 11_667 ?
O2 Dy2 Dy1 112.17(14) 12_567 3_565 ?
O2 Dy2 Dy1 36.72(14) 2_665 2_665 ?
O2 Dy2 Dy1 38.55(14) . 3_565 ?
O2 Dy2 Dy1 79.35(14) 3_565 . ?
O2 Dy2 Dy1 173.80(14) 11_667 3_565 ?
O2 Dy2 Dy1 36.72(14) 12_567 12_567 ?
O2 Dy2 Dy1 36.72(14) 11_667 11_667 ?
O2 Dy2 Dy1 173.80(14) 2_665 12_567 ?
O2 Dy2 Dy1 173.80(14) 10_557 2_665 ?
O2 Dy2 Dy1 38.55(14) 10_557 12_567 ?
O2 Dy2 Dy1 112.17(14) 2_665 11_667 ?
O2 Dy2 Dy1 112.17(14) 11_667 2_665 ?
O2 Dy2 Dy1 173.80(14) . 11_667 ?
O2 Dy2 Dy1 79.35(14) 2_665 3_565 ?
O2 Dy2 Dy1 113.39(14) 12_567 2_665 ?
O2 Dy2 Dy1 112.17(14) 3_565 12_567 ?
O2 Dy2 Dy1 36.72(14) 3_565 3_565 ?
O2 Dy2 Dy1 79.35(14) 11_667 12_567 ?
O2 Dy2 Dy1 79.35(14) 10_557 11_667 ?
O2 Dy2 O2 94.5(3) 3_565 12_567 ?
O2 Dy2 O2 72.0(2) 11_667 10_557 ?
O2 Dy2 O2 140.33(11) 11_667 . ?
O2 Dy2 O2 140.33(11) 3_565 10_557 ?
O2 Dy2 O2 72.0(2) 12_567 11_667 ?
O2 Dy2 O2 72.0(2) 3_565 . ?
O2 Dy2 O2 140.33(11) 3_565 11_667 ?
O2 Dy2 O2 72.0(2) 2_665 . ?
O2 Dy2 O2 94.5(3) . 10_557 ?
O2 Dy2 O2 94.5(3) 11_667 2_665 ?
O2 Dy2 O2 140.33(11) 12_567 . ?
O2 Dy2 O2 140.33(11) 2_665 10_557 ?
O2 Dy2 O2 140.33(11) 12_567 2_665 ?
O2 Dy2 O2 72.0(2) 3_565 2_665 ?
O2 Dy2 O2 72.0(2) 12_567 10_557 ?
O2 Dy2 O5 65.1(3) . . ?
O2 Dy2 O5 77.6(3) 10_557 . ?
O2 Dy2 O5 140.8(3) 12_567 . ?
O2 Dy2 O5 75.5(3) 11_667 . ?
O2 Dy2 O5 62.8(3) 2_665 . ?
O2 Dy2 O5 124.6(3) 3_565 . ?
O5 Dy2 Dy1 98.7(2) . 2_665 ?
O5 Dy2 Dy1 45.4(2) . . ?
O5 Dy2 Dy1 102.2(2) . 3_565 ?
O5 Dy2 Dy1 115.9(2) . 12_567 ?
O5 Dy2 Dy1 112.2(2) . 11_667 ?
Dy1 O1 Dy1 105.6(3) 2_665 3_565 ?
Dy1 O1 Dy1 105.6(3) 2_665 . ?
Dy1 O1 Dy1 105.6(3) 3_565 . ?
Dy1 O1 H1 113.1 . . ?
Dy1 O1 H1 113.1 2_665 . ?
Dy1 O1 H1 113.1 3_565 . ?
Dy1 O1W H1WA 111.2 . . ?
Dy1 O1W H1WB 110.7 . . ?
H1WA O1W H1WB 102.8 . . ?
Dy1 O2 Dy1 110.6(2) . 3_565 ?
Dy1 O2 Dy2 104.8(2) . . ?
Dy1 O2 Dy2 102.6(2) 3_565 . ?
Dy1 O2 H2 112.7 . . ?
Dy1 O2 H2 112.7 3_565 . ?
Dy2 O2 H2 112.7 . . ?
Dy1 O3 Dy1 113.1(2) 7_666 . ?
C1 O3 Dy1 120.2(5) . . ?
C1 O3 Dy1 124.5(6) . 7_666 ?
C1 O4 Dy1 146.4(6) . 9_656 ?
Dy2 O5 Dy1 92.0(3) . . ?
C4 O5 Dy1 113.4(6) . . ?
C4 O5 Dy2 142.1(9) . . ?
Dy1 N1 H1A 106.3 . . ?
C2 N1 Dy1 111.2(10) . . ?
C2 N1 H1A 106.1 . . ?
C2 N1 C3 114.5(13) . . ?
C3 N1 Dy1 112.9(11) . . ?
C3 N1 H1A 105.0 . . ?
O3 C1 C2 120.1(9) . . ?
O4 C1 O3 125.3(8) . . ?
O4 C1 C2 114.6(9) . . ?
N1 C2 C1 112.5(13) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 110.8 . . ?
N1 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 N1 104.5(12) . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
O5 C4 O6 115.5(11) . . ?
O5 C4 C3 131.6(9) . . ?
O6 C4 C3 112.8(13) . . ?
Dy1 O3A Dy1 113.1(2) 7_666 . ?
C1A O3A Dy1 120.2(5) . . ?
O3A C1A H1AA 117.4 . . ?
O4A C1A O3A 125.3(8) . . ?
O4A C1A H1AA 117.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8220(7) 2_665 ?
Dy1 Dy2 3.6990(4) . ?
Dy1 O1 2.399(4) . ?
Dy1 O1W 2.443(6) . ?
Dy1 O2 2.362(6) 2_665 ?
Dy1 O2 2.288(6) . ?
Dy1 O3 2.444(6) 7_666 ?
Dy1 O3 2.497(6) . ?
Dy1 O4 2.335(7) 8_566 ?
Dy1 O5 2.635(10) . ?
Dy1 N1 2.602(15) . ?
Dy1 O3A 2.497(6) . ?
Dy2 O2 2.379(6) 10_557 ?
Dy2 O2 2.379(6) . ?
Dy2 O2 2.379(6) 2_665 ?
Dy2 O2 2.379(6) 3_565 ?
Dy2 O2 2.379(6) 11_667 ?
Dy2 O2 2.379(6) 12_567 ?
Dy2 O5 2.505(11) . ?
O1 H1 1.0000 . ?
O1W H1WA 0.8856 . ?
O1W H1WB 0.8845 . ?
O2 H2 1.0000 . ?
O3 C1 1.266(11) . ?
O4 C1 1.254(11) . ?
O5 C4 1.219(17) . ?
O6 C4 1.319(8) . ?
N1 H1A 0.8600 . ?
N1 C2 1.44(2) . ?
N1 C3 1.50(2) . ?
C1 C2 1.543(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.38(2) . ?
Cl3 Cl3 2.24(6) 10_557 ?
O3A C1A 1.266(11) . ?
O4A C1A 1.254(11) . ?
C1A H1AA 0.9500 . ?
