#------------------------------------------------------------------------------
#$Date: 2019-06-13 03:01:19 +0300 (Thu, 13 Jun 2019) $
#$Revision: 215897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/36/7123639.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_7123639
loop_
_publ_author_name
'Han, Tian'
'Ding, Yousong'
'Li, Zi-Han'
'Yu, Ke-Xin'
'Zhai, Yuan-Qi'
'Chilton, Nicholas F.'
'Zheng, Yan-Zhen'
_publ_section_title
;
 Dichlorido-bridged dinuclear Dy(III) single-molecule magnet with an
 effective energy barrier larger than 600 K
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02436K
_journal_year                    2019
_chemical_formula_sum            'C56 H106 Cl2 Dy2 N4 O2'
_chemical_formula_weight         1263.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-25 deposited with the CCDC.    2019-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.8510(10)
_cell_angle_beta                 105.6940(10)
_cell_angle_gamma                102.0520(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0806(8)
_cell_length_b                   11.5773(9)
_cell_length_c                   13.7888(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1524.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16593
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.074
_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     298
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²+1.1253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                6343
_reflns_number_total             6916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc02436k2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7123639
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy 0.963424(11) 0.489076(11) 0.141469(9) 0.03190(5) Uani 1 1 d .
Cl1 Cl 0.87362(7) 0.56140(8) -0.02861(6) 0.04513(16) Uani 1 1 d .
O1 O 1.0752(2) 0.3751(2) 0.2370(2) 0.0544(5) Uani 1 1 d .
N1 N 0.7721(2) 0.3616(2) 0.11358(19) 0.0409(5) Uani 1 1 d .
N2 N 1.0433(2) 0.6770(2) 0.27877(19) 0.0404(5) Uani 1 1 d .
C1 C 1.1756(3) 0.7542(3) 0.3631(2) 0.0420(6) Uani 1 1 d .
H1A H 1.1881 0.8448 0.3751 0.050 Uiso 1 1 calc R
C2 C 1.2828(3) 0.7167(3) 0.3233(3) 0.0520(7) Uani 1 1 d .
H2A H 1.2723 0.7251 0.2540 0.062 Uiso 1 1 calc R
H2B H 1.2719 0.6270 0.3102 0.062 Uiso 1 1 calc R
C3 C 1.1964(3) 0.7452(4) 0.4741(3) 0.0572(8) Uani 1 1 d .
H3A H 1.1316 0.7735 0.5023 0.069 Uiso 1 1 calc R
H3B H 1.1823 0.6559 0.4642 0.069 Uiso 1 1 calc R
C4 C 1.3349(4) 0.8273(4) 0.5573(3) 0.0693(10) Uani 1 1 d .
H4A H 1.3475 0.8254 0.6329 0.083 Uiso 1 1 d R
H4B H 1.3454 0.9249 0.5771 0.083 Uiso 1 1 d R
H11 H 1.3499 0.8809 0.6196 0.083 Uiso 1 1 d R
C5 C 1.4421(4) 0.7949(4) 0.5170(3) 0.0705(11) Uani 1 1 d .
H5A H 1.4412 0.7090 0.5113 0.085 Uiso 1 1 calc R
H5B H 1.5279 0.8554 0.5697 0.085 Uiso 1 1 calc R
C6 C 1.4227(3) 0.8006(4) 0.4063(3) 0.0644(9) Uani 1 1 d .
H6A H 1.4874 0.7708 0.3789 0.077 Uiso 1 1 calc R
H6B H 1.4370 0.8892 0.4142 0.077 Uiso 1 1 calc R
C13 C 0.9503(3) 0.7480(3) 0.2621(2) 0.0440(6) Uani 1 1 d .
H13 H 0.8693 0.6841 0.2023 0.053 Uiso 1 1 calc R
C14 C 0.9926(4) 0.8530(3) 0.2212(3) 0.0564(8) Uani 1 1 d .
H14A H 1.0705 0.9218 0.2785 0.068 Uiso 1 1 calc R
H14B H 1.0159 0.8165 0.1576 0.068 Uiso 1 1 calc R
C15 C 0.8813(5) 0.9084(4) 0.1898(4) 0.0814(12) Uani 1 1 d .
H15A H 0.9116 0.9759 0.1664 0.098 Uiso 1 1 calc R
H15B H 0.8060 0.8409 0.1285 0.098 Uiso 1 1 calc R
C16 C 0.8381(6) 0.9631(5) 0.2850(5) 0.0963(16) Uani 1 1 d .
H16A H 0.7641 0.9925 0.2610 0.116 Uiso 1 1 calc R
H16B H 0.9104 1.0368 0.3435 0.116 Uiso 1 1 calc R
C17 C 0.7973(5) 0.8626(5) 0.3284(4) 0.0872(14) Uani 1 1 d .
H17A H 0.7179 0.7941 0.2727 0.105 Uiso 1 1 calc R
H17B H 0.7765 0.9018 0.3927 0.105 Uiso 1 1 calc R
C18 C 0.9070(4) 0.8051(4) 0.3590(3) 0.0587(8) Uani 1 1 d .
H18A H 0.8756 0.7381 0.3825 0.070 Uiso 1 1 calc R
H18B H 0.9829 0.8719 0.4203 0.070 Uiso 1 1 calc R
C19 C 0.6627(3) 0.3697(3) 0.1535(3) 0.0507(7) Uani 1 1 d .
H19 H 0.5969 0.2831 0.1182 0.061 Uiso 1 1 calc R
C20 C 0.5939(4) 0.4591(5) 0.1223(5) 0.0847(14) Uani 1 1 d .
H20A H 0.5544 0.4257 0.0427 0.102 Uiso 1 1 calc R
H20B H 0.6594 0.5431 0.1478 0.102 Uiso 1 1 calc R
C21 C 0.4856(5) 0.4755(7) 0.1704(6) 0.117(2) Uani 1 1 d .
H21A H 0.4528 0.5414 0.1548 0.141 Uiso 1 1 calc R
H21B H 0.4122 0.3951 0.1347 0.141 Uiso 1 1 calc R
C22 C 0.5348(6) 0.5122(5) 0.2910(6) 0.1043(19) Uani 1 1 d .
H22A H 0.5988 0.5985 0.3276 0.125 Uiso 1 1 calc R
H22B H 0.4613 0.5135 0.3164 0.125 Uiso 1 1 calc R
C23 C 0.5971(5) 0.4220(5) 0.3210(4) 0.0874(14) Uani 1 1 d .
H23A H 0.5302 0.3382 0.2924 0.105 Uiso 1 1 calc R
H23B H 0.6334 0.4528 0.4006 0.105 Uiso 1 1 calc R
C24 C 0.7082(4) 0.4073(4) 0.2761(3) 0.0684(10) Uani 1 1 d .
H24A H 0.7808 0.4882 0.3129 0.082 Uiso 1 1 calc R
H24B H 0.7411 0.3420 0.2931 0.082 Uiso 1 1 calc R
C25 C 1.0422(5) 0.3587(5) 0.3276(3) 0.0765(11) Uani 1 1 d .
H25A H 0.9542 0.2969 0.3006 0.092 Uiso 1 1 calc R
H25B H 1.0443 0.4402 0.3788 0.092 Uiso 1 1 calc R
C26 C 1.1575(6) 0.2985(6) 0.2123(5) 0.1028(19) Uani 1 1 d .
H26A H 1.2306 0.3461 0.1997 0.123 Uiso 1 1 calc R
H26B H 1.1067 0.2199 0.1467 0.123 Uiso 1 1 calc R
C27 C 1.2074(7) 0.2677(9) 0.3081(7) 0.160(4) Uani 1 1 d .
H27A H 1.1896 0.1754 0.2846 0.192 Uiso 1 1 calc R
H27B H 1.3025 0.3103 0.3447 0.192 Uiso 1 1 calc R
C28 C 1.1415(7) 0.3118(8) 0.3815(6) 0.139(3) Uani 1 1 d .
H28A H 1.2046 0.3806 0.4501 0.167 Uiso 1 1 calc R
H28B H 1.0994 0.2416 0.3976 0.167 Uiso 1 1 calc R
C33 C 0.7469(3) 0.2402(3) 0.0221(3) 0.0526(7) Uani 1 1 d .
H33 H 0.8254 0.2536 0.0019 0.063 Uiso 1 1 calc R
C34 C 0.7411(5) 0.1261(4) 0.0523(3) 0.0739(11) Uani 1 1 d .
H34A H 0.6664 0.1088 0.0754 0.089 Uiso 1 1 calc R
H34B H 0.8213 0.1463 0.1138 0.089 Uiso 1 1 calc R
C35 C 0.7267(6) 0.0038(4) -0.0457(4) 0.1011(18) Uani 1 1 d .
H35A H 0.8066 0.0167 -0.0628 0.121 Uiso 1 1 calc R
H35B H 0.7160 -0.0694 -0.0253 0.121 Uiso 1 1 calc R
C36 C 0.6089(6) -0.0248(4) -0.1462(4) 0.1010(17) Uani 1 1 d .
H36A H 0.6043 -0.0992 -0.2070 0.121 Uiso 1 1 calc R
H36B H 0.5283 -0.0458 -0.1312 0.121 Uiso 1 1 calc R
C37 C 0.6174(5) 0.0854(4) -0.1775(3) 0.0850(13) Uani 1 1 d .
H37A H 0.5386 0.0647 -0.2404 0.102 Uiso 1 1 calc R
H37B H 0.6934 0.1011 -0.1993 0.102 Uiso 1 1 calc R
C38 C 0.6305(4) 0.2081(4) -0.0828(3) 0.0630(9) Uani 1 1 d .
H38A H 0.6430 0.2799 -0.1049 0.076 Uiso 1 1 calc R
H38B H 0.5492 0.1965 -0.0678 0.076 Uiso 1 1 calc R
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
N1 Dy1 N2 118.19(9) . .
N1 Dy1 O1 90.43(8) . .
N2 Dy1 O1 97.24(8) . .
N1 Dy1 Cl1 127.47(7) . 2_765
N2 Dy1 Cl1 114.29(6) . 2_765
O1 Dy1 Cl1 80.70(6) . 2_765
N1 Dy1 Cl1 96.00(6) . .
N2 Dy1 Cl1 99.59(6) . .
O1 Dy1 Cl1 156.43(6) . .
Cl1 Dy1 Cl1 77.39(2) 2_765 .
N1 Dy1 C33 28.43(9) . .
N2 Dy1 C33 146.52(9) . .
O1 Dy1 C33 84.58(9) . .
Cl1 Dy1 C33 99.04(7) 2_765 .
Cl1 Dy1 C33 90.33(7) . .
N1 Dy1 C13 102.22(9) . .
N2 Dy1 C13 27.80(8) . .
O1 Dy1 C13 121.90(8) . .
Cl1 Dy1 C13 126.39(6) 2_765 .
Cl1 Dy1 C13 78.87(6) . .
C33 Dy1 C13 128.44(9) . .
Dy1 Cl1 Dy1 102.61(2) 2_765 .
C26 O1 C25 107.6(3) . .
C26 O1 Dy1 132.5(2) . .
C25 O1 Dy1 119.1(2) . .
C33 N1 C19 115.4(2) . .
C33 N1 Dy1 106.72(18) . .
C19 N1 Dy1 137.6(2) . .
C13 N2 C1 115.6(2) . .
C13 N2 Dy1 108.31(17) . .
C1 N2 Dy1 134.01(18) . .
N2 C1 C2 110.7(2) . .
N2 C1 C3 114.6(3) . .
C2 C1 C3 108.5(3) . .
N2 C1 H1A 107.6 . .
C2 C1 H1A 107.6 . .
C3 C1 H1A 107.6 . .
C1 C2 C6 112.4(3) . .
C1 C2 H2A 109.1 . .
C6 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
C6 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
C4 C3 C1 111.7(3) . .
C4 C3 H3A 109.3 . .
C1 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C1 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 112.8(3) . .
C5 C4 H4A 112.2 . .
C3 C4 H4A 111.9 . .
C5 C4 H4B 110.1 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 99.6 . .
C5 C4 H11 123.5 . .
C3 C4 H11 123.6 . .
H4A C4 H11 44.3 . .
H4B C4 H11 55.3 . .
C4 C5 C6 111.2(3) . .
C4 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C5 C6 C2 111.1(3) . .
C5 C6 H6A 109.4 . .
C2 C6 H6A 109.4 . .
C5 C6 H6B 109.4 . .
C2 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
N2 C13 C18 116.2(3) . .
N2 C13 C14 114.6(3) . .
C18 C13 C14 108.9(3) . .
N2 C13 Dy1 43.89(12) . .
C18 C13 Dy1 134.7(2) . .
C14 C13 Dy1 116.44(19) . .
N2 C13 H13 105.3 . .
C18 C13 H13 105.3 . .
C14 C13 H13 105.3 . .
Dy1 C13 H13 62.4 . .
C15 C14 C13 111.1(3) . .
C15 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C16 C15 C14 111.7(4) . .
C16 C15 H15A 109.3 . .
C14 C15 H15A 109.3 . .
C16 C15 H15B 109.3 . .
C14 C15 H15B 109.3 . .
H15A C15 H15B 107.9 . .
C15 C16 C17 110.9(4) . .
C15 C16 H16A 109.5 . .
C17 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 108.0 . .
C16 C17 C18 111.6(4) . .
C16 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
C16 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
C17 C18 C13 112.0(3) . .
C17 C18 H18A 109.2 . .
C13 C18 H18A 109.2 . .
C17 C18 H18B 109.2 . .
C13 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
N1 C19 C20 112.9(3) . .
N1 C19 C24 111.5(3) . .
C20 C19 C24 110.5(3) . .
N1 C19 H19 107.2 . .
C20 C19 H19 107.2 . .
C24 C19 H19 107.2 . .
C19 C20 C21 113.3(4) . .
C19 C20 H20A 108.9 . .
C21 C20 H20A 108.9 . .
C19 C20 H20B 108.9 . .
C21 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
C22 C21 C20 112.3(4) . .
C22 C21 H21A 109.2 . .
C20 C21 H21A 109.2 . .
C22 C21 H21B 109.2 . .
C20 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
C23 C22 C21 111.8(4) . .
C23 C22 H22A 109.2 . .
C21 C22 H22A 109.2 . .
C23 C22 H22B 109.2 . .
C21 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C22 C23 C24 112.3(4) . .
C22 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
C22 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C19 C24 C23 112.7(4) . .
C19 C24 H24A 109.1 . .
C23 C24 H24A 109.1 . .
C19 C24 H24B 109.1 . .
C23 C24 H24B 109.1 . .
H24A C24 H24B 107.8 . .
O1 C25 C28 106.4(4) . .
O1 C25 H25A 110.4 . .
C28 C25 H25A 110.4 . .
O1 C25 H25B 110.4 . .
C28 C25 H25B 110.4 . .
H25A C25 H25B 108.6 . .
O1 C26 C27 106.7(5) . .
O1 C26 H26A 110.4 . .
C27 C26 H26A 110.4 . .
O1 C26 H26B 110.4 . .
C27 C26 H26B 110.4 . .
H26A C26 H26B 108.6 . .
C28 C27 C26 107.9(4) . .
C28 C27 H27A 110.1 . .
C26 C27 H27A 110.1 . .
C28 C27 H27B 110.1 . .
C26 C27 H27B 110.1 . .
H27A C27 H27B 108.4 . .
C27 C28 C25 107.5(5) . .
C27 C28 H28A 110.2 . .
C25 C28 H28A 110.2 . .
C27 C28 H28B 110.2 . .
C25 C28 H28B 110.2 . .
H28A C28 H28B 108.5 . .
N1 C33 C34 114.5(3) . .
N1 C33 C38 115.1(3) . .
C34 C33 C38 111.4(3) . .
N1 C33 Dy1 44.85(13) . .
C34 C33 Dy1 124.4(2) . .
C38 C33 Dy1 124.1(2) . .
N1 C33 H33 104.9 . .
C34 C33 H33 104.9 . .
C38 C33 H33 104.9 . .
Dy1 C33 H33 60.0 . .
C33 C34 C35 111.7(4) . .
C33 C34 H34A 109.3 . .
C35 C34 H34A 109.3 . .
C33 C34 H34B 109.3 . .
C35 C34 H34B 109.3 . .
H34A C34 H34B 107.9 . .
C36 C35 C34 110.9(4) . .
C36 C35 H35A 109.5 . .
C34 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
C37 C36 C35 111.6(4) . .
C37 C36 H36A 109.3 . .
C35 C36 H36A 109.3 . .
C37 C36 H36B 109.3 . .
C35 C36 H36B 109.3 . .
H36A C36 H36B 108.0 . .
C36 C37 C38 111.9(4) . .
C36 C37 H37A 109.2 . .
C38 C37 H37A 109.2 . .
C36 C37 H37B 109.2 . .
C38 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
C33 C38 C37 112.0(3) . .
C33 C38 H38A 109.2 . .
C37 C38 H38A 109.2 . .
C33 C38 H38B 109.2 . .
C37 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 N1 2.169(2) .
Dy1 N2 2.174(2) .
Dy1 O1 2.436(2) .
Dy1 Cl1 2.7197(7) 2_765
Dy1 Cl1 2.7469(7) .
Dy1 C33 2.946(3) .
Dy1 C13 2.977(3) .
Cl1 Dy1 2.7197(7) 2_765
O1 C26 1.430(5) .
O1 C25 1.451(4) .
N1 C33 1.464(4) .
N1 C19 1.468(4) .
N2 C13 1.463(4) .
N2 C1 1.470(3) .
C1 C2 1.521(4) .
C1 C3 1.526(4) .
C1 H1A 0.9800 .
C2 C6 1.533(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.519(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.507(6) .
C4 H4A 1.0215 .
C4 H4B 1.0457 .
C4 H11 0.8280 .
C5 C6 1.508(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C13 C18 1.536(4) .
C13 C14 1.538(4) .
C13 H13 0.9800 .
C14 C15 1.531(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.510(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.514(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.530(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.509(5) .
C19 C24 1.509(5) .
C19 H19 0.9800 .
C20 C21 1.537(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.483(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.472(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.535(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C28 1.458(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.473(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.429(9) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C33 C34 1.502(5) .
C33 C38 1.529(4) .
C33 H33 0.9800 .
C34 C35 1.553(6) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.509(7) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.466(7) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.535(6) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
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_4
N1 Dy1 Cl1 Dy1 -127.10(7) . 2_765
N2 Dy1 Cl1 Dy1 112.93(7) . 2_765
O1 Dy1 Cl1 Dy1 -22.06(15) . 2_765
Cl1 Dy1 Cl1 Dy1 0.0 2_765 2_765
C33 Dy1 Cl1 Dy1 -99.19(7) . 2_765
C13 Dy1 Cl1 Dy1 131.58(6) . 2_765
N1 Dy1 O1 C26 114.9(4) . .
N2 Dy1 O1 C26 -126.6(4) . .
Cl1 Dy1 O1 C26 -13.1(4) 2_765 .
Cl1 Dy1 O1 C26 8.7(5) . .
C33 Dy1 O1 C26 87.0(4) . .
C13 Dy1 O1 C26 -140.4(4) . .
N1 Dy1 O1 C25 -53.4(3) . .
N2 Dy1 O1 C25 65.1(3) . .
Cl1 Dy1 O1 C25 178.7(3) 2_765 .
Cl1 Dy1 O1 C25 -159.5(2) . .
C33 Dy1 O1 C25 -81.2(3) . .
C13 Dy1 O1 C25 51.3(3) . .
N2 Dy1 N1 C33 -176.21(17) . .
O1 Dy1 N1 C33 -77.76(19) . .
Cl1 Dy1 N1 C33 0.8(2) 2_765 .
Cl1 Dy1 N1 C33 79.52(18) . .
C13 Dy1 N1 C33 159.40(18) . .
N2 Dy1 N1 C19 10.9(3) . .
O1 Dy1 N1 C19 109.3(3) . .
Cl1 Dy1 N1 C19 -172.1(3) 2_765 .
Cl1 Dy1 N1 C19 -93.4(3) . .
C33 Dy1 N1 C19 -172.9(4) . .
C13 Dy1 N1 C19 -13.5(3) . .
N1 Dy1 N2 C13 -59.9(2) . .
O1 Dy1 N2 C13 -154.29(17) . .
Cl1 Dy1 N2 C13 122.67(16) 2_765 .
Cl1 Dy1 N2 C13 42.27(18) . .
C33 Dy1 N2 C13 -63.2(2) . .
N1 Dy1 N2 C1 137.7(2) . .
O1 Dy1 N2 C1 43.3(3) . .
Cl1 Dy1 N2 C1 -39.7(3) 2_765 .
Cl1 Dy1 N2 C1 -120.1(2) . .
C33 Dy1 N2 C1 134.5(2) . .
C13 Dy1 N2 C1 -162.4(4) . .
C13 N2 C1 C2 -137.2(3) . .
Dy1 N2 C1 C2 24.2(4) . .
C13 N2 C1 C3 99.7(3) . .
Dy1 N2 C1 C3 -98.9(3) . .
N2 C1 C2 C6 176.7(3) . .
C3 C1 C2 C6 -56.8(4) . .
N2 C1 C3 C4 -180.0(3) . .
C2 C1 C3 C4 55.8(4) . .
C1 C3 C4 C5 -55.5(4) . .
C3 C4 C5 C6 53.5(5) . .
C4 C5 C6 C2 -53.2(4) . .
C1 C2 C6 C5 56.6(4) . .
C1 N2 C13 C18 -65.8(3) . .
Dy1 N2 C13 C18 128.2(2) . .
C1 N2 C13 C14 62.7(3) . .
Dy1 N2 C13 C14 -103.3(2) . .
C1 N2 C13 Dy1 166.0(3) . .
N1 Dy1 C13 N2 128.72(18) . .
O1 Dy1 C13 N2 30.5(2) . .
Cl1 Dy1 C13 N2 -72.40(19) 2_765 .
Cl1 Dy1 C13 N2 -137.48(18) . .
C33 Dy1 C13 N2 141.07(18) . .
N1 Dy1 C13 C18 46.2(3) . .
N2 Dy1 C13 C18 -82.5(3) . .
O1 Dy1 C13 C18 -52.0(3) . .
Cl1 Dy1 C13 C18 -154.9(3) 2_765 .
Cl1 Dy1 C13 C18 140.1(3) . .
C33 Dy1 C13 C18 58.6(3) . .
N1 Dy1 C13 C14 -132.4(2) . .
N2 Dy1 C13 C14 98.9(3) . .
O1 Dy1 C13 C14 129.4(2) . .
Cl1 Dy1 C13 C14 26.5(2) 2_765 .
Cl1 Dy1 C13 C14 -38.6(2) . .
C33 Dy1 C13 C14 -120.0(2) . .
N2 C13 C14 C15 171.6(3) . .
C18 C13 C14 C15 -56.3(4) . .
Dy1 C13 C14 C15 122.7(3) . .
C13 C14 C15 C16 57.4(5) . .
C14 C15 C16 C17 -55.7(6) . .
C15 C16 C17 C18 54.7(6) . .
C16 C17 C18 C13 -55.8(5) . .
N2 C13 C18 C17 -172.9(3) . .
C14 C13 C18 C17 55.8(4) . .
Dy1 C13 C18 C17 -122.9(3) . .
C33 N1 C19 C20 -107.7(4) . .
Dy1 N1 C19 C20 64.8(4) . .
C33 N1 C19 C24 127.1(3) . .
Dy1 N1 C19 C24 -60.4(4) . .
N1 C19 C20 C21 -176.0(4) . .
C24 C19 C20 C21 -50.3(6) . .
C19 C20 C21 C22 52.1(7) . .
C20 C21 C22 C23 -53.6(6) . .
C21 C22 C23 C24 54.8(6) . .
N1 C19 C24 C23 177.6(3) . .
C20 C19 C24 C23 51.2(5) . .
C22 C23 C24 C19 -54.3(6) . .
C26 O1 C25 C28 20.2(6) . .
Dy1 O1 C25 C28 -168.8(4) . .
C25 O1 C26 C27 -17.0(6) . .
Dy1 O1 C26 C27 173.8(4) . .
O1 C26 C27 C28 7.3(9) . .
C26 C27 C28 C25 5.2(10) . .
O1 C25 C28 C27 -15.5(8) . .
C19 N1 C33 C34 -70.3(4) . .
Dy1 N1 C33 C34 115.0(3) . .
C19 N1 C33 C38 60.7(4) . .
Dy1 N1 C33 C38 -114.0(3) . .
C19 N1 C33 Dy1 174.7(3) . .
N2 Dy1 C33 N1 6.1(3) . .
O1 Dy1 C33 N1 101.00(19) . .
Cl1 Dy1 C33 N1 -179.33(17) 2_765 .
Cl1 Dy1 C33 N1 -102.05(18) . .
C13 Dy1 C33 N1 -26.0(2) . .
N1 Dy1 C33 C34 -91.4(4) . .
N2 Dy1 C33 C34 -85.4(3) . .
O1 Dy1 C33 C34 9.6(3) . .
Cl1 Dy1 C33 C34 89.2(3) 2_765 .
Cl1 Dy1 C33 C34 166.5(3) . .
C13 Dy1 C33 C34 -117.5(3) . .
N1 Dy1 C33 C38 92.6(3) . .
N2 Dy1 C33 C38 98.6(3) . .
O1 Dy1 C33 C38 -166.4(3) . .
Cl1 Dy1 C33 C38 -86.7(3) 2_765 .
Cl1 Dy1 C33 C38 -9.5(3) . .
C13 Dy1 C33 C38 66.5(3) . .
N1 C33 C34 C35 -174.9(4) . .
C38 C33 C34 C35 52.3(5) . .
Dy1 C33 C34 C35 -124.1(3) . .
C33 C34 C35 C36 -54.5(6) . .
C34 C35 C36 C37 56.5(7) . .
C35 C36 C37 C38 -56.7(6) . .
N1 C33 C38 C37 175.5(3) . .
C34 C33 C38 C37 -52.1(5) . .
Dy1 C33 C38 C37 124.4(3) . .
C36 C37 C38 C33 54.4(5) . .
