#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:14:28 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246046.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_7246046
loop_
_publ_author_name
'Li, Wen-Qiang'
'Ma, Meng-Xia'
'Ni, Qing-Ling'
'Li, Shi-Ming'
'Gui, Liu-Cheng'
'Wang, Xiu-Jian'
_publ_section_title
;
 Synthesis, structures and magnetic properties of four dysprosium-based
 complexes with a multidentate ligand with steric constraint
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              614
_journal_page_last               621
_journal_paper_doi               10.1039/D2CE01201D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C60 H64 Cl6 Dy4 N6 O14'
_chemical_formula_sum            'C60 H60 Cl6 Dy4 N6 O14'
_chemical_formula_weight         1953.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-15 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.322(3)
_cell_angle_beta                 98.838(2)
_cell_angle_gamma                111.745(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9250(3)
_cell_length_b                   11.2522(4)
_cell_length_c                   16.2537(5)
_cell_measurement_reflns_used    7361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      3.313
_cell_volume                     1803.23(11)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'marXperts MX300 CCD Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25793
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.313
_exptl_absorpt_coefficient_mu    4.379
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.455
_exptl_transmission_factor_min   0.333
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0293
_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)+(0.0231P)²+0.0674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5815
_reflns_number_total             7361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01201d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7246045--7246048.cif.'
_cod_database_code               7246046
_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   0.506
_shelx_estimated_absorpt_t_min   0.396
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7 of O7, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H4 of O4
2.a Ternary CH refined with riding coordinates:
 O7(H7), N1(H1), N3(H3), C9(H9), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C27(H27), C25(H25), C11(H11), C18(H18), C12(H12),
 C26(H26), C19(H19), C3(H3A), C13(H13), C5(H5), C4(H4A)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C), C22(H22A,H22B,H22C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 70 electrons were 
found in a volume of 306Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH3OH] per Asymmetric Unit 
which account for 72 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.61253(2) 0.46410(2) 0.18485(2) 0.02592(7) Uani 1 1 d . . . . .
Dy2 Dy 0.40603(2) 0.31566(2) -0.04275(2) 0.02579(7) Uani 1 1 d . . . . .
Cl2 Cl 0.79189(11) 0.71313(12) 0.18662(8) 0.0439(3) Uani 1 1 d . . . . .
Cl1 Cl 0.80271(12) 0.38310(14) 0.15317(9) 0.0544(4) Uani 1 1 d . . . . .
Cl3 Cl 0.29147(13) 0.05916(12) -0.08433(9) 0.0542(4) Uani 1 1 d . . . . .
O7 O 0.3910(2) 0.5155(3) -0.04096(16) 0.0257(7) Uani 1 1 d . . . . .
H7 H 0.309972 0.517025 -0.022925 0.031 Uiso 1 1 calc R U . . .
O2 O 0.4839(3) 0.5838(3) 0.14513(18) 0.0308(7) Uani 1 1 d . . . . .
O6 O 0.4368(3) 0.2891(3) 0.09719(17) 0.0298(7) Uani 1 1 d . . . . .
O1 O 0.4056(3) 0.7430(3) 0.06682(19) 0.0343(7) Uani 1 1 d . . . . .
O5 O 0.2018(3) 0.2752(3) 0.0237(2) 0.0398(8) Uani 1 1 d . . . . .
N1 N 0.5058(3) 0.5064(3) 0.3030(2) 0.0281(8) Uani 1 1 d . . . . .
H1 H 0.541322 0.600932 0.321755 0.034 Uiso 1 1 calc R U . . .
N3 N 0.5584(3) 0.2770(3) 0.2716(2) 0.0310(9) Uani 1 1 d . . . . .
H3 H 0.646553 0.276655 0.294691 0.037 Uiso 1 1 calc R U . . .
N2 N 0.7653(3) 0.5331(4) 0.3319(2) 0.0362(9) Uani 1 1 d . . . . .
C7 C 0.3788(4) 0.6042(4) 0.1654(3) 0.0286(10) Uani 1 1 d . . . . .
C29 C 0.3279(4) 0.2043(4) 0.1202(3) 0.0301(11) Uani 1 1 d . . . . .
C8 C 0.3566(4) 0.4595(5) 0.2762(3) 0.0345(11) Uani 1 1 d . . . . .
H8A H 0.322019 0.373562 0.241359 0.041 Uiso 1 1 calc R U . . .
H8B H 0.317554 0.451637 0.326054 0.041 Uiso 1 1 calc R U . . .
O4 O 0.3594(4) 0.2691(4) 0.4717(3) 0.0683(12) Uani 1 1 d . . . . .
H4 H 0.303238 0.229865 0.497865 0.102 Uiso 1 1 calc R U . . .
C2 C 0.3320(4) 0.6868(4) 0.1243(3) 0.0304(10) Uani 1 1 d . . . . .
C28 C 0.2000(4) 0.1940(5) 0.0819(3) 0.0367(12) Uani 1 1 d . . . . .
C24 C 0.3412(5) 0.1282(4) 0.1794(3) 0.0357(11) Uani 1 1 d . . . . .
C9 C 0.5510(4) 0.4504(4) 0.3745(3) 0.0321(11) Uani 1 1 d . . . . .
H9 H 0.512991 0.468221 0.422946 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5059(4) 0.3031(4) 0.3473(3) 0.0332(11) Uani 1 1 d . . . . .
H15 H 0.407356 0.266436 0.329951 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7031(4) 0.5142(4) 0.3982(3) 0.0345(11) Uani 1 1 d . . . . .
O3 O 0.4169(4) 0.1936(4) 0.6165(2) 0.0731(12) Uani 1 1 d . . . . .
C1 C 0.3736(5) 0.8423(4) 0.0295(3) 0.0430(12) Uani 1 1 d . . . . .
H1A H 0.387941 0.913537 0.073326 0.065 Uiso 1 1 calc R U . . .
H1B H 0.280960 0.805995 -0.000016 0.065 Uiso 1 1 calc R U . . .
H1C H 0.430646 0.873022 -0.009597 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3130(4) 0.5465(4) 0.2280(3) 0.0347(11) Uani 1 1 d . . . . .
C23 C 0.4795(5) 0.1431(4) 0.2208(3) 0.0383(12) Uani 1 1 d . . . . .
H23A H 0.526463 0.126455 0.177805 0.046 Uiso 1 1 calc R U . . .
H23B H 0.472426 0.079556 0.257595 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5410(5) 0.2427(4) 0.4228(3) 0.0366(12) Uani 1 1 d . . . . .
C17 C 0.6484(5) 0.2050(5) 0.4363(3) 0.0474(13) Uani 1 1 d . . . . .
H17 H 0.702676 0.212567 0.396740 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8993(5) 0.5830(5) 0.3480(3) 0.0507(14) Uani 1 1 d . . . . .
H14 H 0.942826 0.595757 0.302839 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0851(5) 0.1086(5) 0.1021(3) 0.0494(14) Uani 1 1 d . . . . .
H27 H 0.000127 0.102995 0.077134 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2256(5) 0.0411(5) 0.1996(3) 0.0458(14) Uani 1 1 d . . . . .
H25 H 0.233114 -0.010595 0.239430 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4640(5) 0.2320(5) 0.4838(3) 0.0437(13) Uani 1 1 d . . . . .
C11 C 0.7744(5) 0.5454(5) 0.4800(3) 0.0482(13) Uani 1 1 d . . . . .
H11 H 0.729416 0.530935 0.524374 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6758(5) 0.1561(5) 0.5083(4) 0.0581(16) Uani 1 1 d . . . . .
H18 H 0.745717 0.127398 0.515482 0.070 Uiso 1 1 calc R U . . .
C12 C 0.9134(6) 0.5985(6) 0.4962(4) 0.0629(17) Uani 1 1 d . . . . .
H12 H 0.963703 0.621631 0.551335 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1002(5) 0.0317(5) 0.1606(3) 0.0577(17) Uani 1 1 d . . . . .
H26 H 0.023770 -0.027889 0.173813 0.069 Uiso 1 1 calc R U . . .
C30 C 0.0826(5) 0.2991(6) 0.0000(4) 0.0639(17) Uani 1 1 d . . . . .
H30A H 0.098211 0.361506 -0.037029 0.096 Uiso 1 1 calc R U . . .
H30B H 0.059906 0.332406 0.049837 0.096 Uiso 1 1 calc R U . . .
H30C H 0.009666 0.219271 -0.028617 0.096 Uiso 1 1 calc R U . . .
C19 C 0.6001(6) 0.1498(5) 0.5691(4) 0.0603(16) Uani 1 1 d . . . . .
H19 H 0.620307 0.118566 0.617885 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2228(5) 0.7110(5) 0.1406(3) 0.0495(14) Uani 1 1 d . . . . .
H3A H 0.193037 0.765193 0.111528 0.059 Uiso 1 1 calc R U . . .
C13 C 0.9753(5) 0.6163(5) 0.4283(4) 0.0626(17) Uani 1 1 d . . . . .
H13 H 1.068854 0.651008 0.437152 0.075 Uiso 1 1 calc R U . . .
C20 C 0.4960(6) 0.1889(5) 0.5584(3) 0.0524(15) Uani 1 1 d . . . . .
C5 C 0.2032(5) 0.5729(6) 0.2440(4) 0.0603(17) Uani 1 1 d . . . . .
H5 H 0.158562 0.535457 0.284833 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1589(6) 0.6534(6) 0.2008(4) 0.071(2) Uani 1 1 d . . . . .
H4A H 0.084858 0.668604 0.212644 0.086 Uiso 1 1 calc R U . . .
C22 C 0.4200(7) 0.1249(6) 0.6855(4) 0.085(2) Uani 1 1 d . . . . .
H22A H 0.389729 0.033623 0.663664 0.128 Uiso 1 1 calc R U . . .
H22B H 0.361822 0.138361 0.720838 0.128 Uiso 1 1 calc R U . . .
H22C H 0.510452 0.156636 0.718117 0.128 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Dy2 62.219(7) 2_665 . ?
Cl2 Dy1 Dy2 108.58(3) . . ?
Cl2 Dy1 Dy2 50.70(3) . 2_665 ?
Cl1 Dy1 Dy2 91.12(3) . . ?
Cl1 Dy1 Dy2 107.24(3) . 2_665 ?
Cl1 Dy1 Cl2 87.53(4) . . ?
O7 Dy1 Dy2 36.38(6) 2_665 . ?
O7 Dy1 Dy2 39.05(7) 2_665 2_665 ?
O7 Dy1 Cl2 74.02(7) 2_665 . ?
O7 Dy1 Cl1 78.57(7) 2_665 . ?
O7 Dy1 N1 140.80(11) 2_665 . ?
O7 Dy1 N3 137.18(10) 2_665 . ?
O7 Dy1 N2 143.38(10) 2_665 . ?
O2 Dy1 Dy2 39.85(6) . 2_665 ?
O2 Dy1 Dy2 70.83(7) . . ?
O2 Dy1 Cl2 73.13(7) . . ?
O2 Dy1 Cl1 146.84(7) . . ?
O2 Dy1 O7 70.42(9) . 2_665 ?
O2 Dy1 N1 70.82(10) . . ?
O2 Dy1 N3 128.81(10) . . ?
O2 Dy1 N2 118.83(11) . . ?
O6 Dy1 Dy2 33.65(7) . . ?
O6 Dy1 Dy2 92.91(7) . 2_665 ?
O6 Dy1 Cl2 142.02(7) . . ?
O6 Dy1 Cl1 95.09(8) . . ?
O6 Dy1 O7 69.46(9) . 2_665 ?
O6 Dy1 O2 85.01(10) . . ?
O6 Dy1 N1 101.52(10) . . ?
O6 Dy1 N3 74.50(10) . . ?
O6 Dy1 N2 142.25(11) . . ?
N1 Dy1 Dy2 107.33(8) . 2_665 ?
N1 Dy1 Dy2 121.79(8) . . ?
N1 Dy1 Cl2 100.07(8) . . ?
N1 Dy1 Cl1 140.56(9) . . ?
N1 Dy1 N3 68.29(11) . . ?
N1 Dy1 N2 64.78(11) . . ?
N3 Dy1 Dy2 107.06(7) . . ?
N3 Dy1 Dy2 165.00(8) . 2_665 ?
N3 Dy1 Cl2 143.08(8) . . ?
N3 Dy1 Cl1 82.43(8) . . ?
N2 Dy1 Dy2 124.40(8) . 2_665 ?
N2 Dy1 Dy2 170.33(9) . . ?
N2 Dy1 Cl2 75.57(8) . . ?
N2 Dy1 Cl1 80.22(9) . . ?
N2 Dy1 N3 67.75(11) . . ?
Dy1 Dy2 Dy1 117.782(7) 2_665 . ?
Dy1 Dy2 Dy2 55.750(7) . 2_665 ?
Dy1 Dy2 Dy2 62.032(7) 2_665 2_665 ?
Cl2 Dy2 Dy1 154.71(3) 2_665 . ?
Cl2 Dy2 Dy1 48.87(2) 2_665 2_665 ?
Cl2 Dy2 Dy2 106.74(3) 2_665 2_665 ?
Cl3 Dy2 Dy1 124.65(3) . 2_665 ?
Cl3 Dy2 Dy1 117.55(3) . . ?
Cl3 Dy2 Dy2 173.25(3) . 2_665 ?
Cl3 Dy2 Cl2 79.85(4) . 2_665 ?
O7 Dy2 Dy1 35.87(6) 2_665 . ?
O7 Dy2 Dy1 40.23(6) . 2_665 ?
O7 Dy2 Dy1 88.92(7) 2_665 2_665 ?
O7 Dy2 Dy1 84.34(6) . . ?
O7 Dy2 Dy2 34.25(7) 2_665 2_665 ?
O7 Dy2 Dy2 35.74(6) . 2_665 ?
O7 Dy2 Cl2 137.63(7) 2_665 2_665 ?
O7 Dy2 Cl2 73.39(7) . 2_665 ?
O7 Dy2 Cl3 140.01(8) 2_665 . ?
O7 Dy2 Cl3 149.63(7) . . ?
O7 Dy2 O7 70.00(11) . 2_665 ?
O7 Dy2 O2 71.45(9) . 2_665 ?
O7 Dy2 O6 105.88(10) . . ?
O7 Dy2 O1 72.66(9) 2_665 2_665 ?
O7 Dy2 O1 128.19(9) . 2_665 ?
O7 Dy2 O5 113.78(9) 2_665 . ?
O7 Dy2 O5 80.43(10) . . ?
O2 Dy2 Dy1 39.87(7) 2_665 2_665 ?
O2 Dy2 Dy1 112.78(7) 2_665 . ?
O2 Dy2 Dy2 70.70(7) 2_665 2_665 ?
O2 Dy2 Cl2 71.71(7) 2_665 2_665 ?
O2 Dy2 Cl3 113.50(8) 2_665 . ?
O2 Dy2 O7 76.98(9) 2_665 2_665 ?
O2 Dy2 O1 66.08(10) 2_665 2_665 ?
O2 Dy2 O5 144.32(10) 2_665 . ?
O6 Dy2 Dy1 33.53(6) . . ?
O6 Dy2 Dy1 145.69(7) . 2_665 ?
O6 Dy2 Dy2 86.54(7) . 2_665 ?
O6 Dy2 Cl2 143.48(7) . 2_665 ?
O6 Dy2 Cl3 87.20(8) . . ?
O6 Dy2 O7 68.85(9) . 2_665 ?
O6 Dy2 O2 143.95(9) . 2_665 ?
O6 Dy2 O1 92.39(10) . 2_665 ?
O6 Dy2 O5 64.58(10) . . ?
O1 Dy2 Dy1 105.95(7) 2_665 2_665 ?
O1 Dy2 Dy1 85.89(7) 2_665 . ?
O1 Dy2 Dy2 100.67(7) 2_665 2_665 ?
O1 Dy2 Cl2 117.23(8) 2_665 2_665 ?
O1 Dy2 Cl3 77.06(7) 2_665 . ?
O1 Dy2 O5 148.80(10) 2_665 . ?
O5 Dy2 Dy1 85.06(7) . . ?
O5 Dy2 Dy1 104.70(8) . 2_665 ?
O5 Dy2 Dy2 98.69(7) . 2_665 ?
O5 Dy2 Cl2 79.63(8) . 2_665 ?
O5 Dy2 Cl3 80.87(8) . . ?
Dy1 Cl2 Dy2 80.43(3) . 2_665 ?
Dy1 O7 Dy2 107.75(10) 2_665 2_665 ?
Dy1 O7 H7 112.6 2_665 . ?
Dy2 O7 Dy1 100.72(10) . 2_665 ?
Dy2 O7 Dy2 110.01(11) . 2_665 ?
Dy2 O7 H7 112.6 2_665 . ?
Dy2 O7 H7 112.6 . . ?
Dy2 O2 Dy1 100.28(10) 2_665 . ?
C7 O2 Dy1 138.0(3) . . ?
C7 O2 Dy2 121.7(3) . 2_665 ?
Dy1 O6 Dy2 112.82(11) . . ?
C29 O6 Dy1 126.5(2) . . ?
C29 O6 Dy2 115.9(2) . . ?
C2 O1 Dy2 118.6(3) . 2_665 ?
C2 O1 C1 117.4(3) . . ?
C1 O1 Dy2 123.8(3) . 2_665 ?
C28 O5 Dy2 110.1(3) . . ?
C28 O5 C30 117.1(4) . . ?
C30 O5 Dy2 131.5(3) . . ?
Dy1 N1 H1 107.4 . . ?
C8 N1 Dy1 112.4(2) . . ?
C8 N1 H1 107.4 . . ?
C9 N1 Dy1 107.8(2) . . ?
C9 N1 H1 107.4 . . ?
C9 N1 C8 114.0(3) . . ?
Dy1 N3 H3 104.3 . . ?
C15 N3 Dy1 113.7(3) . . ?
C15 N3 H3 104.3 . . ?
C15 N3 C23 113.1(3) . . ?
C23 N3 Dy1 115.4(3) . . ?
C23 N3 H3 104.3 . . ?
C10 N2 Dy1 116.5(3) . . ?
C14 N2 Dy1 125.4(3) . . ?
C14 N2 C10 118.2(4) . . ?
O2 C7 C2 119.3(4) . . ?
O2 C7 C6 122.5(4) . . ?
C2 C7 C6 118.3(4) . . ?
O6 C29 C28 118.4(4) . . ?
O6 C29 C24 121.6(4) . . ?
C24 C29 C28 120.1(4) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C6 C8 N1 113.3(4) . . ?
C6 C8 H8A 108.9 . . ?
C6 C8 H8B 108.9 . . ?
C21 O4 H4 109.5 . . ?
O1 C2 C7 114.3(4) . . ?
C3 C2 O1 123.0(4) . . ?
C3 C2 C7 122.7(4) . . ?
O5 C28 C29 113.8(4) . . ?
C27 C28 O5 125.0(5) . . ?
C27 C28 C29 121.1(5) . . ?
C29 C24 C23 119.0(4) . . ?
C29 C24 C25 119.1(5) . . ?
C25 C24 C23 121.9(5) . . ?
N1 C9 H9 109.8 . . ?
N1 C9 C15 110.0(3) . . ?
N1 C9 C10 107.7(3) . . ?
C15 C9 H9 109.8 . . ?
C10 C9 H9 109.8 . . ?
C10 C9 C15 109.7(4) . . ?
N3 C15 C9 109.4(3) . . ?
N3 C15 H15 106.9 . . ?
N3 C15 C16 115.9(4) . . ?
C9 C15 H15 106.9 . . ?
C9 C15 C16 110.4(4) . . ?
C16 C15 H15 106.9 . . ?
N2 C10 C9 115.0(4) . . ?
N2 C10 C11 121.8(4) . . ?
C11 C10 C9 123.1(4) . . ?
C20 O3 C22 118.9(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C6 C8 122.3(4) . . ?
C5 C6 C7 118.1(5) . . ?
C5 C6 C8 119.6(4) . . ?
N3 C23 H23A 109.4 . . ?
N3 C23 H23B 109.4 . . ?
C24 C23 N3 111.1(4) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C17 C16 C15 124.6(4) . . ?
C21 C16 C15 117.2(4) . . ?
C21 C16 C17 118.0(5) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
N2 C14 H14 118.8 . . ?
N2 C14 C13 122.4(5) . . ?
C13 C14 H14 118.8 . . ?
C28 C27 H27 121.0 . . ?
C28 C27 C26 118.0(5) . . ?
C26 C27 H27 121.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
O4 C21 C16 118.7(5) . . ?
O4 C21 C20 119.9(5) . . ?
C16 C21 C20 121.3(5) . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.0(5) . . ?
C13 C12 H12 121.0 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.7(5) . . ?
C25 C26 H26 119.1 . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 H3A 120.8 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O3 C20 C21 114.8(5) . . ?
C19 C20 O3 125.9(5) . . ?
C19 C20 C21 119.3(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy2 3.8533(3) . ?
Dy1 Dy2 3.6063(3) 2_665 ?
Dy1 Cl2 2.7548(11) . ?
Dy1 Cl1 2.6536(12) . ?
Dy1 O7 2.371(3) 2_665 ?
Dy1 O2 2.350(3) . ?
Dy1 O6 2.309(3) . ?
Dy1 N1 2.484(3) . ?
Dy1 N3 2.600(4) . ?
Dy1 N2 2.550(4) . ?
Dy2 Dy2 3.8600(4) 2_665 ?
Dy2 Cl2 2.8300(12) 2_665 ?
Dy2 Cl3 2.6433(13) . ?
Dy2 O7 2.312(3) . ?
Dy2 O7 2.400(2) 2_665 ?
Dy2 O2 2.349(3) 2_665 ?
Dy2 O6 2.316(3) . ?
Dy2 O1 2.454(3) 2_665 ?
Dy2 O5 2.539(3) . ?
O7 H7 0.9800 . ?
O2 C7 1.332(5) . ?
O6 C29 1.357(4) . ?
O1 C2 1.379(5) . ?
O1 C1 1.454(5) . ?
O5 C28 1.383(5) . ?
O5 C30 1.429(5) . ?
N1 H1 0.9800 . ?
N1 C8 1.490(5) . ?
N1 C9 1.485(5) . ?
N3 H3 0.9800 . ?
N3 C15 1.480(5) . ?
N3 C23 1.497(5) . ?
N2 C10 1.356(5) . ?
N2 C14 1.329(5) . ?
C7 C2 1.399(6) . ?
C7 C6 1.414(6) . ?
C29 C28 1.397(6) . ?
C29 C24 1.382(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C6 1.483(6) . ?
O4 H4 0.8200 . ?
O4 C21 1.350(6) . ?
C2 C3 1.374(6) . ?
C28 C27 1.382(6) . ?
C24 C23 1.496(6) . ?
C24 C25 1.394(6) . ?
C9 H9 0.9800 . ?
C9 C15 1.533(6) . ?
C9 C10 1.511(6) . ?
C15 H15 0.9800 . ?
C15 C16 1.533(6) . ?
C10 C11 1.369(6) . ?
O3 C20 1.383(6) . ?
O3 C22 1.434(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 C5 1.392(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C16 C17 1.383(6) . ?
C16 C21 1.383(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.365(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.386(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(7) . ?
C21 C20 1.398(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(7) . ?
C26 H26 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.359(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.371(7) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.381(7) . ?
C4 H4A 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C7 C2 -180.0(3) . . . . ?
Dy1 O2 C7 C6 0.8(7) . . . . ?
Dy1 O6 C29 C28 120.0(4) . . . . ?
Dy1 O6 C29 C24 -60.6(5) . . . . ?
Dy1 N1 C8 C6 -77.2(4) . . . . ?
Dy1 N1 C9 C15 -61.0(3) . . . . ?
Dy1 N1 C9 C10 58.5(3) . . . . ?
Dy1 N3 C15 C9 -23.2(4) . . . . ?
Dy1 N3 C15 C16 -148.7(3) . . . . ?
Dy1 N3 C23 C24 -65.0(4) . . . . ?
Dy1 N2 C10 C9 1.9(5) . . . . ?
Dy1 N2 C10 C11 179.0(4) . . . . ?
Dy1 N2 C14 C13 -179.1(4) . . . . ?
Dy2 O2 C7 C2 0.5(5) 2_665 . . . ?
Dy2 O2 C7 C6 -178.7(3) 2_665 . . . ?
Dy2 O6 C29 C28 -33.5(5) . . . . ?
Dy2 O6 C29 C24 145.8(3) . . . . ?
Dy2 O1 C2 C7 2.3(5) 2_665 . . . ?
Dy2 O1 C2 C3 -178.4(4) 2_665 . . . ?
Dy2 O5 C28 C29 29.3(4) . . . . ?
Dy2 O5 C28 C27 -150.4(4) . . . . ?
O2 C7 C2 O1 -1.8(6) . . . . ?
O2 C7 C2 C3 178.9(4) . . . . ?
O2 C7 C6 C8 0.4(7) . . . . ?
O2 C7 C6 C5 -179.4(4) . . . . ?
O6 C29 C28 O5 -0.3(6) . . . . ?
O6 C29 C28 C27 179.4(4) . . . . ?
O6 C29 C24 C23 1.9(6) . . . . ?
O6 C29 C24 C25 -178.9(4) . . . . ?
O1 C2 C3 C4 -178.0(5) . . . . ?
O5 C28 C27 C26 178.6(5) . . . . ?
N1 C8 C6 C7 41.8(6) . . . . ?
N1 C8 C6 C5 -138.4(5) . . . . ?
N1 C9 C15 N3 56.4(4) . . . . ?
N1 C9 C15 C16 -175.0(3) . . . . ?
N1 C9 C10 N2 -40.0(5) . . . . ?
N1 C9 C10 C11 142.9(5) . . . . ?
N3 C15 C16 C17 22.1(6) . . . . ?
N3 C15 C16 C21 -161.7(4) . . . . ?
N2 C10 C11 C12 0.5(8) . . . . ?
N2 C14 C13 C12 0.0(9) . . . . ?
C7 C2 C3 C4 1.2(8) . . . . ?
C7 C6 C5 C4 -0.2(8) . . . . ?
C29 C28 C27 C26 -1.1(7) . . . . ?
C29 C24 C23 N3 63.0(5) . . . . ?
C29 C24 C25 C26 0.1(7) . . . . ?
C8 N1 C9 C15 64.5(4) . . . . ?
C8 N1 C9 C10 -176.0(3) . . . . ?
C8 C6 C5 C4 180.0(5) . . . . ?
O4 C21 C20 O3 -2.5(7) . . . . ?
O4 C21 C20 C19 178.9(5) . . . . ?
C2 C7 C6 C8 -178.9(4) . . . . ?
C2 C7 C6 C5 1.4(7) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C28 C29 C24 C23 -178.8(4) . . . . ?
C28 C29 C24 C25 0.4(7) . . . . ?
C28 C27 C26 C25 1.6(8) . . . . ?
C24 C29 C28 O5 -179.7(4) . . . . ?
C24 C29 C28 C27 0.1(7) . . . . ?
C24 C25 C26 C27 -1.1(8) . . . . ?
C9 N1 C8 C6 159.7(4) . . . . ?
C9 C15 C16 C17 -102.9(5) . . . . ?
C9 C15 C16 C21 73.3(5) . . . . ?
C9 C10 C11 C12 177.3(5) . . . . ?
C15 N3 C23 C24 68.3(5) . . . . ?
C15 C9 C10 N2 79.6(5) . . . . ?
C15 C9 C10 C11 -97.4(5) . . . . ?
C15 C16 C17 C18 177.3(4) . . . . ?
C15 C16 C21 O4 3.1(7) . . . . ?
C15 C16 C21 C20 -174.2(4) . . . . ?
C10 N2 C14 C13 -0.5(8) . . . . ?
C10 C9 C15 N3 -61.9(5) . . . . ?
C10 C9 C15 C16 66.7(4) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C1 O1 C2 C7 -172.5(4) . . . . ?
C1 O1 C2 C3 6.8(6) . . . . ?
C6 C7 C2 O1 177.4(4) . . . . ?
C6 C7 C2 C3 -1.9(7) . . . . ?
C6 C5 C4 C3 -0.5(10) . . . . ?
C23 N3 C15 C9 -157.4(4) . . . . ?
C23 N3 C15 C16 77.1(5) . . . . ?
C23 C24 C25 C26 179.3(5) . . . . ?
C16 C17 C18 C19 -2.9(8) . . . . ?
C16 C21 C20 O3 174.8(4) . . . . ?
C16 C21 C20 C19 -3.8(8) . . . . ?
C17 C16 C21 O4 179.6(5) . . . . ?
C17 C16 C21 C20 2.3(7) . . . . ?
C17 C18 C19 C20 1.4(8) . . . . ?
C14 N2 C10 C9 -176.8(4) . . . . ?
C14 N2 C10 C11 0.2(7) . . . . ?
C25 C24 C23 N3 -116.2(5) . . . . ?
C21 C16 C17 C18 1.1(7) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C18 C19 C20 O3 -176.5(5) . . . . ?
C18 C19 C20 C21 1.9(8) . . . . ?
C30 O5 C28 C29 -162.4(4) . . . . ?
C30 O5 C28 C27 17.8(7) . . . . ?
C22 O3 C20 C21 165.8(5) . . . . ?
C22 O3 C20 C19 -15.7(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 309.2 67.5 ?
