#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:11:28 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/78/4347820.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_4347820
loop_
_publ_author_name
'Wang, Yu-Ling'
'Han, Chang-Bao'
'Zhang, Yi-Quan'
'Liu, Qing-Yan'
'Liu, Cai-Ming'
'Yin, Shun-Gao'
_publ_section_title
;
 Fine-Tuning Ligand to Modulate the Magnetic Anisotropy in a
 Carboxylate-Bridged Dy2 Single-Molecule Magnet System.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5578
_journal_page_last               5584
_journal_paper_doi               10.1021/acs.inorgchem.6b00653
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C118 H78 Dy2 N4 O12'
_chemical_formula_weight         2068.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.124(3)
_cell_length_b                   21.055(2)
_cell_length_c                   15.431(6)
_cell_measurement_reflns_used    20364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5810
_cell_measurement_theta_min      3.7060
_cell_volume                     4448(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.339
_diffrn_reflns_theta_min         3.249
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0307
_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)+(0.0232P)²+3.9476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9302
_reflns_number_total             11030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00653_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347820
_shelx_shelxl_version_number     2014/7
_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_min   0.745
_shelx_estimated_absorpt_t_max   0.873
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Dy1 Dy 0.38680(2) 0.44994(2) 0.49029(2) 0.02097(4) Uani 1 1 d . .
O1 O 0.55303(13) 0.43980(8) 0.54533(13) 0.0281(4) Uani 1 1 d . .
O2 O 0.70968(15) 0.45518(10) 0.60101(18) 0.0471(6) Uani 1 1 d . .
O3 O 0.40679(13) 0.44352(9) 0.35015(13) 0.0302(4) Uani 1 1 d . .
O4 O 0.54551(13) 0.48945(9) 0.36592(12) 0.0307(4) Uani 1 1 d . .
O5 O 0.24860(13) 0.46611(10) 0.52546(14) 0.0368(5) Uani 1 1 d . .
O6 O 0.22513(13) 0.40703(10) 0.40090(15) 0.0381(5) Uani 1 1 d . .
N1 N 0.40775(16) 0.33006(11) 0.46326(17) 0.0316(5) Uani 1 1 d . .
N2 N 0.39840(16) 0.37440(11) 0.62274(16) 0.0316(5) Uani 1 1 d . .
C1 C 0.65578(18) 0.35045(13) 0.6164(2) 0.0292(6) Uani 1 1 d . .
C2 C 0.6667(2) 0.30629(14) 0.5543(2) 0.0353(7) Uani 1 1 d . .
C3 C 0.6639(2) 0.32315(17) 0.4643(3) 0.0468(8) Uani 1 1 d . .
H3A H 0.6553 0.3655 0.4454 0.056 Uiso 1 1 calc R U
C4 C 0.6735(3) 0.2788(2) 0.4047(3) 0.0651(11) Uani 1 1 d . .
H4A H 0.6702 0.2908 0.3454 0.078 Uiso 1 1 calc R U
C5 C 0.6887(3) 0.2142(2) 0.4336(4) 0.0773(13) Uani 1 1 d . .
H5A H 0.6965 0.1841 0.3933 0.093 Uiso 1 1 calc R U
C6 C 0.6919(3) 0.19574(19) 0.5181(4) 0.0692(12) Uani 1 1 d . .
H6A H 0.7019 0.1531 0.5353 0.083 Uiso 1 1 calc R U
C7 C 0.6804(2) 0.24026(15) 0.5821(3) 0.0471(8) Uani 1 1 d . .
C8 C 0.6810(2) 0.22234(16) 0.6690(3) 0.0537(9) Uani 1 1 d . .
H8A H 0.6893 0.1797 0.6863 0.064 Uiso 1 1 calc R U
C9 C 0.6696(2) 0.26587(15) 0.7306(2) 0.0438(8) Uani 1 1 d . .
C10 C 0.6704(2) 0.24830(19) 0.8213(3) 0.0565(10) Uani 1 1 d . .
H10A H 0.6770 0.2058 0.8392 0.068 Uiso 1 1 calc R U
C11 C 0.6620(3) 0.2919(2) 0.8800(3) 0.0608(10) Uani 1 1 d . .
H11A H 0.6637 0.2794 0.9385 0.073 Uiso 1 1 calc R U
C12 C 0.6506(3) 0.3568(2) 0.8546(2) 0.0565(9) Uani 1 1 d . .
H12A H 0.6450 0.3867 0.8963 0.068 Uiso 1 1 calc R U
C13 C 0.6477(2) 0.37582(16) 0.7692(2) 0.0418(7) Uani 1 1 d . .
H13A H 0.6393 0.4186 0.7530 0.050 Uiso 1 1 calc R U
C14 C 0.65738(19) 0.33162(13) 0.7045(2) 0.0336(6) Uani 1 1 d . .
C15 C 0.63989(19) 0.41928(13) 0.58677(18) 0.0263(5) Uani 1 1 d . .
C16 C 0.4377(2) 0.45167(13) 0.21187(18) 0.0285(6) Uani 1 1 d . .
C17 C 0.3392(2) 0.46056(13) 0.14466(19) 0.0317(6) Uani 1 1 d . .
C18 C 0.2583(2) 0.47079(14) 0.1684(2) 0.0362(7) Uani 1 1 d . .
H18A H 0.2689 0.4700 0.2323 0.043 Uiso 1 1 calc R U
C19 C 0.1671(2) 0.48146(16) 0.1004(2) 0.0457(8) Uani 1 1 d . .
H19A H 0.1160 0.4863 0.1183 0.055 Uiso 1 1 calc R U
C20 C 0.1479(3) 0.48539(17) 0.0028(2) 0.0511(9) Uani 1 1 d . .
H20A H 0.0852 0.4946 -0.0429 0.061 Uiso 1 1 calc R U
C21 C 0.2201(3) 0.47586(17) -0.0238(2) 0.0507(9) Uani 1 1 d . .
H21A H 0.2071 0.4790 -0.0883 0.061 Uiso 1 1 calc R U
C22 C 0.3170(2) 0.46082(15) 0.0447(2) 0.0387(7) Uani 1 1 d . .
C23 C 0.3889(3) 0.44551(17) 0.0154(2) 0.0497(9) Uani 1 1 d . .
H23A H 0.3735 0.4459 -0.0497 0.060 Uiso 1 1 calc R U
C24 C 0.4827(2) 0.42960(16) 0.0791(2) 0.0412(7) Uani 1 1 d . .
C25 C 0.5543(3) 0.4095(2) 0.0471(2) 0.0581(10) Uani 1 1 d . .
H25A H 0.5367 0.4064 -0.0182 0.070 Uiso 1 1 calc R U
C26 C 0.6458(3) 0.39491(19) 0.1088(3) 0.0585(10) Uani 1 1 d . .
H26A H 0.6906 0.3809 0.0863 0.070 Uiso 1 1 calc R U
C27 C 0.6739(2) 0.40100(17) 0.2081(2) 0.0468(8) Uani 1 1 d . .
H27A H 0.7378 0.3917 0.2508 0.056 Uiso 1 1 calc R U
C28 C 0.6091(2) 0.42032(16) 0.2425(2) 0.0397(7) Uani 1 1 d . .
H28A H 0.6298 0.4241 0.3083 0.048 Uiso 1 1 calc R U
C29 C 0.5104(2) 0.43495(14) 0.18033(19) 0.0323(6) Uani 1 1 d . .
C30 C 0.46582(19) 0.46198(12) 0.31782(18) 0.0265(6) Uani 1 1 d . .
C31 C 0.08978(19) 0.42409(14) 0.4425(2) 0.0315(6) Uani 1 1 d . .
C32 C 0.0675(2) 0.37848(14) 0.4962(2) 0.0337(6) Uani 1 1 d . .
C33 C 0.1369(2) 0.33260(15) 0.5543(2) 0.0416(7) Uani 1 1 d . .
H33A H 0.1993 0.3325 0.5567 0.050 Uiso 1 1 calc R U
C34 C 0.1137(3) 0.28920(17) 0.6062(3) 0.0549(9) Uani 1 1 d . .
H34A H 0.1599 0.2595 0.6430 0.066 Uiso 1 1 calc R U
C35 C 0.0192(3) 0.28878(19) 0.6044(3) 0.0576(10) Uani 1 1 d . .
H35A H 0.0037 0.2588 0.6400 0.069 Uiso 1 1 calc R U
C36 C -0.0482(3) 0.33165(18) 0.5514(2) 0.0500(9) Uani 1 1 d . .
H36A H -0.1095 0.3312 0.5519 0.060 Uiso 1 1 calc R U
C37 C -0.0278(2) 0.37788(15) 0.4944(2) 0.0364(7) Uani 1 1 d . .
C38 C -0.0962(2) 0.42235(16) 0.4390(2) 0.0394(7) Uani 1 1 d . .
H38A H -0.1574 0.4227 0.4396 0.047 Uiso 1 1 calc R U
C39 C -0.0760(2) 0.46653(15) 0.3825(2) 0.0362(7) Uani 1 1 d . .
C40 C -0.1450(2) 0.51309(17) 0.3277(2) 0.0433(8) Uani 1 1 d . .
H40A H -0.2063 0.5139 0.3280 0.052 Uiso 1 1 calc R U
C41 C -0.1228(3) 0.55649(18) 0.2749(2) 0.0511(9) Uani 1 1 d . .
H41A H -0.1691 0.5865 0.2392 0.061 Uiso 1 1 calc R U
C42 C -0.0297(3) 0.55630(18) 0.2740(2) 0.0501(9) Uani 1 1 d . .
H42A H -0.0157 0.5859 0.2369 0.060 Uiso 1 1 calc R U
C43 C 0.0395(2) 0.51350(17) 0.3265(2) 0.0432(8) Uani 1 1 d . .
H43A H 0.1005 0.5143 0.3255 0.052 Uiso 1 1 calc R U
C44 C 0.0194(2) 0.46729(15) 0.38333(19) 0.0327(6) Uani 1 1 d . .
C45 C 0.19391(19) 0.43239(13) 0.4564(2) 0.0291(6) Uani 1 1 d . .
C46 C 0.4114(2) 0.30742(15) 0.3850(2) 0.0428(7) Uani 1 1 d . .
H46A H 0.4070 0.3360 0.3373 0.051 Uiso 1 1 calc R U
C47 C 0.4213(3) 0.24298(17) 0.3699(3) 0.0539(9) Uani 1 1 d . .
H47A H 0.4245 0.2299 0.3138 0.065 Uiso 1 1 calc R U
C48 C 0.4262(3) 0.19962(16) 0.4361(3) 0.0566(10) Uani 1 1 d . .
C49 C 0.4226(2) 0.22114(15) 0.5207(3) 0.0487(8) Uani 1 1 d . .
C50 C 0.4256(3) 0.18011(17) 0.5964(4) 0.0685(12) Uani 1 1 d . .
H50A H 0.4326 0.1366 0.5909 0.082 Uiso 1 1 calc R U
C51 C 0.4187(3) 0.20203(19) 0.6738(3) 0.0669(12) Uani 1 1 d . .
H51A H 0.4211 0.1735 0.7207 0.080 Uiso 1 1 calc R U
C52 C 0.4078(2) 0.26756(17) 0.6872(3) 0.0487(9) Uani 1 1 d . .
C53 C 0.3976(2) 0.2932(2) 0.7671(2) 0.0542(10) Uani 1 1 d . .
C54 C 0.3859(2) 0.3569(2) 0.7703(2) 0.0510(9) Uani 1 1 d . .
H54A H 0.3766 0.3745 0.8210 0.061 Uiso 1 1 calc R U
C55 C 0.3878(2) 0.39619(17) 0.6985(2) 0.0409(7) Uani 1 1 d . .
H55A H 0.3813 0.4398 0.7039 0.049 Uiso 1 1 calc R U
C56 C 0.4068(2) 0.31064(14) 0.6161(2) 0.0354(7) Uani 1 1 d . .
C57 C 0.4132(2) 0.28696(14) 0.5312(2) 0.0349(7) Uani 1 1 d . .
C58 C 0.4353(4) 0.12954(19) 0.4183(4) 0.0984(18) Uani 1 1 d . .
H58A H 0.4379 0.1053 0.4720 0.148 Uiso 1 1 calc R U
H58B H 0.3798 0.1164 0.3616 0.148 Uiso 1 1 calc R U
H58C H 0.4939 0.1225 0.4099 0.148 Uiso 1 1 calc R U
C59 C 0.3996(3) 0.2509(2) 0.8474(3) 0.0847(15) Uani 1 1 d . .
H59A H 0.4083 0.2075 0.8336 0.127 Uiso 1 1 calc R U
H59B H 0.4525 0.2634 0.9065 0.127 Uiso 1 1 calc R U
H59C H 0.3390 0.2550 0.8530 0.127 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'
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
O1 Dy1 O3 77.45(7) . .
O1 Dy1 O4 74.67(7) . 3_666
O3 Dy1 O4 136.71(6) . 3_666
O1 Dy1 O5 148.50(7) . .
O3 Dy1 O5 133.92(7) . .
O4 Dy1 O5 77.52(7) 3_666 .
O1 Dy1 O6 149.34(7) . .
O3 Dy1 O6 86.96(7) . .
O4 Dy1 O6 131.51(7) 3_666 .
O5 Dy1 O6 54.10(7) . .
O1 Dy1 O2 124.27(7) . 3_666
O3 Dy1 O2 78.37(8) . 3_666
O4 Dy1 O2 90.78(8) 3_666 3_666
O5 Dy1 O2 70.16(8) . 3_666
O6 Dy1 O2 76.83(7) . 3_666
O1 Dy1 N2 87.35(7) . .
O3 Dy1 N2 136.51(7) . .
O4 Dy1 N2 74.34(8) 3_666 .
O5 Dy1 N2 71.03(8) . .
O6 Dy1 N2 86.11(8) . .
O2 Dy1 N2 140.58(8) 3_666 .
O1 Dy1 N1 77.30(7) . .
O3 Dy1 N1 73.73(7) . .
O4 Dy1 N1 129.53(7) 3_666 .
O5 Dy1 N1 110.59(7) . .
O6 Dy1 N1 73.02(7) . .
O2 Dy1 N1 139.53(8) 3_666 .
N2 Dy1 N1 63.19(8) . .
O1 Dy1 O1 74.82(6) . 3_666
O3 Dy1 O1 70.27(6) . 3_666
O4 Dy1 O1 70.88(6) 3_666 3_666
O5 Dy1 O1 109.50(7) . 3_666
O6 Dy1 O1 124.48(7) . 3_666
O2 Dy1 O1 49.81(6) 3_666 3_666
N2 Dy1 O1 143.97(7) . 3_666
N1 Dy1 O1 138.20(7) . 3_666
O1 Dy1 C45 163.78(7) . .
O3 Dy1 C45 111.26(8) . .
O4 Dy1 C45 104.45(8) 3_666 .
O5 Dy1 C45 27.00(7) . .
O6 Dy1 C45 27.10(7) . .
O2 Dy1 C45 71.71(8) 3_666 .
N2 Dy1 C45 76.97(8) . .
N1 Dy1 C45 91.76(8) . .
O1 Dy1 C45 120.60(7) 3_666 .
O1 Dy1 C15 100.14(7) . 3_666
O3 Dy1 C15 74.22(7) . 3_666
O4 Dy1 C15 78.87(7) 3_666 3_666
O5 Dy1 C15 88.61(7) . 3_666
O6 Dy1 C15 100.75(8) . 3_666
O2 Dy1 C15 24.53(7) 3_666 3_666
N2 Dy1 C15 149.15(7) . 3_666
N1 Dy1 C15 147.61(8) . 3_666
O1 Dy1 C15 25.37(6) 3_666 3_666
C45 Dy1 C15 95.49(8) . 3_666
O1 Dy1 Dy1 40.42(5) . 3_666
O3 Dy1 Dy1 69.26(5) . 3_666
O4 Dy1 Dy1 67.98(5) 3_666 3_666
O5 Dy1 Dy1 136.34(5) . 3_666
O6 Dy1 Dy1 152.12(5) . 3_666
O2 Dy1 Dy1 84.04(5) 3_666 3_666
N2 Dy1 Dy1 121.08(6) . 3_666
N1 Dy1 Dy1 111.84(5) . 3_666
O1 Dy1 Dy1 34.40(4) 3_666 3_666
C45 Dy1 Dy1 154.71(6) . 3_666
C15 Dy1 Dy1 59.74(5) 3_666 3_666
C15 O1 Dy1 162.78(18) . .
C15 O1 Dy1 91.70(15) . 3_666
Dy1 O1 Dy1 105.18(6) . 3_666
C15 O2 Dy1 97.88(16) . 3_666
C30 O3 Dy1 138.74(17) . .
C30 O4 Dy1 136.23(17) . 3_666
C45 O5 Dy1 92.91(16) . .
C45 O6 Dy1 91.97(16) . .
C46 N1 C57 116.8(3) . .
C46 N1 Dy1 123.5(2) . .
C57 N1 Dy1 119.67(19) . .
C55 N2 C56 117.3(3) . .
C55 N2 Dy1 120.0(2) . .
C56 N2 Dy1 122.42(19) . .
C2 C1 C14 121.2(3) . .
C2 C1 C15 118.9(2) . .
C14 C1 C15 119.9(3) . .
C1 C2 C3 122.9(3) . .
C1 C2 C7 118.8(3) . .
C3 C2 C7 118.2(3) . .
C4 C3 C2 121.6(3) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C6 C5 C4 121.2(4) . .
C6 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
C5 C6 C7 121.2(4) . .
C5 C6 H6A 119.4 . .
C7 C6 H6A 119.4 . .
C8 C7 C6 122.5(3) . .
C8 C7 C2 119.3(3) . .
C6 C7 C2 118.2(3) . .
C9 C8 C7 122.1(3) . .
C9 C8 H8A 118.9 . .
C7 C8 H8A 118.9 . .
C8 C9 C14 119.0(3) . .
C8 C9 C10 123.0(3) . .
C14 C9 C10 117.9(3) . .
C11 C10 C9 121.2(3) . .
C11 C10 H10A 119.4 . .
C9 C10 H10A 119.4 . .
C10 C11 C12 120.9(3) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C13 C12 C11 120.3(4) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C12 C13 C14 121.3(3) . .
C12 C13 H13A 119.3 . .
C14 C13 H13A 119.3 . .
C1 C14 C13 122.1(3) . .
C1 C14 C9 119.5(3) . .
C13 C14 C9 118.4(3) . .
O2 C15 O1 120.2(2) . .
O2 C15 C1 121.2(2) . .
O1 C15 C1 118.5(2) . .
O2 C15 Dy1 57.60(14) . 3_666
O1 C15 Dy1 62.93(13) . 3_666
C1 C15 Dy1 173.43(19) . 3_666
C17 C16 C29 120.4(2) . .
C17 C16 C30 119.6(2) . .
C29 C16 C30 120.0(2) . .
C16 C17 C22 118.6(3) . .
C16 C17 C18 125.3(3) . .
C22 C17 C18 116.1(3) . .
C19 C18 C17 121.8(3) . .
C19 C18 H18A 119.1 . .
C17 C18 H18A 119.1 . .
C18 C19 C20 121.2(3) . .
C18 C19 H19A 119.4 . .
C20 C19 H19A 119.4 . .
C21 C20 C19 119.7(3) . .
C21 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
C20 C21 C22 121.4(3) . .
C20 C21 H21A 119.3 . .
C22 C21 H21A 119.3 . .
C23 C22 C17 119.7(3) . .
C23 C22 C21 120.8(3) . .
C17 C22 C21 119.5(3) . .
C22 C23 C24 122.5(3) . .
C22 C23 H23A 118.7 . .
C24 C23 H23A 118.7 . .
C23 C24 C29 119.3(3) . .
C23 C24 C25 121.7(3) . .
C29 C24 C25 118.9(3) . .
C26 C25 C24 121.8(3) . .
C26 C25 H25A 119.1 . .
C24 C25 H25A 119.1 . .
C25 C26 C27 119.5(3) . .
C25 C26 H26A 120.2 . .
C27 C26 H26A 120.2 . .
C28 C27 C26 121.1(3) . .
C28 C27 H27A 119.5 . .
C26 C27 H27A 119.5 . .
C27 C28 C29 121.7(3) . .
C27 C28 H28A 119.1 . .
C29 C28 H28A 119.1 . .
C16 C29 C28 124.4(2) . .
C16 C29 C24 118.7(3) . .
C28 C29 C24 116.9(3) . .
O4 C30 O3 125.0(2) . .
O4 C30 C16 117.4(2) . .
O3 C30 C16 117.5(2) . .
C44 C31 C32 121.5(3) . .
C44 C31 C45 118.4(3) . .
C32 C31 C45 119.7(3) . .
C31 C32 C37 119.3(3) . .
C31 C32 C33 122.6(3) . .
C37 C32 C33 118.2(3) . .
C34 C33 C32 121.4(3) . .
C34 C33 H33A 119.3 . .
C32 C33 H33A 119.3 . .
C33 C34 C35 120.3(3) . .
C33 C34 H34A 119.8 . .
C35 C34 H34A 119.8 . .
C36 C35 C34 120.3(3) . .
C36 C35 H35A 119.9 . .
C34 C35 H35A 119.9 . .
C35 C36 C37 121.6(3) . .
C35 C36 H36A 119.2 . .
C37 C36 H36A 119.2 . .
C38 C37 C32 119.2(3) . .
C38 C37 C36 122.6(3) . .
C32 C37 C36 118.2(3) . .
C39 C38 C37 122.1(3) . .
C39 C38 H38A 119.0 . .
C37 C38 H38A 119.0 . .
C38 C39 C40 122.2(3) . .
C38 C39 C44 119.2(3) . .
C40 C39 C44 118.6(3) . .
C41 C40 C39 121.1(3) . .
C41 C40 H40A 119.5 . .
C39 C40 H40A 119.5 . .
C40 C41 C42 120.3(3) . .
C40 C41 H41A 119.8 . .
C42 C41 H41A 119.8 . .
C43 C42 C41 120.9(3) . .
C43 C42 H42A 119.5 . .
C41 C42 H42A 119.5 . .
C42 C43 C44 120.5(3) . .
C42 C43 H43A 119.8 . .
C44 C43 H43A 119.8 . .
C31 C44 C39 118.7(3) . .
C31 C44 C43 122.7(3) . .
C39 C44 C43 118.6(3) . .
O5 C45 O6 121.0(2) . .
O5 C45 C31 117.3(2) . .
O6 C45 C31 121.7(2) . .
O5 C45 Dy1 60.09(14) . .
O6 C45 Dy1 60.93(14) . .
C31 C45 Dy1 177.3(2) . .
N1 C46 C47 123.5(3) . .
N1 C46 H46A 118.2 . .
C47 C46 H46A 118.2 . .
C48 C47 C46 120.5(3) . .
C48 C47 H47A 119.8 . .
C46 C47 H47A 119.8 . .
C47 C48 C49 118.3(3) . .
C47 C48 C58 120.1(4) . .
C49 C48 C58 121.6(4) . .
C48 C49 C57 118.0(3) . .
C48 C49 C50 124.1(3) . .
C57 C49 C50 117.8(3) . .
C51 C50 C49 122.4(4) . .
C51 C50 H50A 118.8 . .
C49 C50 H50A 118.8 . .
C50 C51 C52 122.1(4) . .
C50 C51 H51A 119.0 . .
C52 C51 H51A 119.0 . .
C53 C52 C51 124.3(3) . .
C53 C52 C56 117.5(3) . .
C51 C52 C56 118.2(4) . .
C54 C53 C52 118.3(3) . .
C54 C53 C59 120.6(4) . .
C52 C53 C59 121.2(4) . .
C53 C54 C55 120.8(3) . .
C53 C54 H54A 119.6 . .
C55 C54 H54A 119.6 . .
N2 C55 C54 123.1(3) . .
N2 C55 H55A 118.5 . .
C54 C55 H55A 118.5 . .
N2 C56 C52 123.0(3) . .
N2 C56 C57 117.1(3) . .
C52 C56 C57 119.9(3) . .
N1 C57 C49 122.9(3) . .
N1 C57 C56 117.6(3) . .
C49 C57 C56 119.6(3) . .
C48 C58 H58A 109.5 . .
C48 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C48 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C53 C59 H59A 109.5 . .
C53 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C53 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.2963(19) .
Dy1 O3 2.311(2) .
Dy1 O4 2.3809(19) 3_666
Dy1 O5 2.397(2) .
Dy1 O6 2.415(2) .
Dy1 O2 2.521(2) 3_666
Dy1 N2 2.536(2) .
Dy1 N1 2.600(2) .
Dy1 O1 2.6351(18) 3_666
Dy1 C45 2.761(3) .
Dy1 C15 2.958(3) 3_666
Dy1 Dy1 3.9224(6) 3_666
O1 C15 1.268(3) .
O1 Dy1 2.6351(18) 3_666
O2 C15 1.240(3) .
O2 Dy1 2.521(2) 3_666
O3 C30 1.255(3) .
O4 C30 1.256(3) .
O4 Dy1 2.3809(19) 3_666
O5 C45 1.255(3) .
O6 C45 1.259(3) .
N1 C46 1.321(4) .
N1 C57 1.362(4) .
N2 C55 1.328(4) .
N2 C56 1.356(4) .
C1 C2 1.394(4) .
C1 C14 1.406(4) .
C1 C15 1.508(4) .
C2 C3 1.417(4) .
C2 C7 1.444(4) .
C3 C4 1.360(5) .
C3 H3A 0.9300 .
C4 C5 1.420(6) .
C4 H4A 0.9300 .
C5 C6 1.341(6) .
C5 H5A 0.9300 .
C6 C7 1.425(5) .
C6 H6A 0.9300 .
C7 C8 1.390(5) .
C8 C9 1.383(5) .
C8 H8A 0.9300 .
C9 C14 1.432(4) .
C9 C10 1.442(5) .
C10 C11 1.333(5) .
C10 H10A 0.9300 .
C11 C12 1.413(5) .
C11 H11A 0.9300 .
C12 C13 1.359(4) .
C12 H12A 0.9300 .
C13 C14 1.418(4) .
C13 H13A 0.9300 .
C15 Dy1 2.958(3) 3_666
C16 C17 1.421(4) .
C16 C29 1.422(4) .
C16 C30 1.520(4) .
C17 C22 1.433(4) .
C17 C18 1.434(4) .
C18 C19 1.350(4) .
C18 H18A 0.9300 .
C19 C20 1.410(5) .
C19 H19A 0.9300 .
C20 C21 1.334(5) .
C20 H20A 0.9300 .
C21 C22 1.432(5) .
C21 H21A 0.9300 .
C22 C23 1.380(5) .
C23 C24 1.381(5) .
C23 H23A 0.9300 .
C24 C29 1.439(4) .
C24 C25 1.431(5) .
C25 C26 1.341(5) .
C25 H25A 0.9300 .
C26 C27 1.412(5) .
C26 H26A 0.9300 .
C27 C28 1.360(4) .
C27 H27A 0.9300 .
C28 C29 1.423(4) .
C28 H28A 0.9300 .
C31 C44 1.403(4) .
C31 C32 1.400(4) .
C31 C45 1.507(4) .
C32 C37 1.430(4) .
C32 C33 1.428(4) .
C33 C34 1.355(5) .
C33 H33A 0.9300 .
C34 C35 1.418(5) .
C34 H34A 0.9300 .
C35 C36 1.347(5) .
C35 H35A 0.9300 .
C36 C37 1.431(4) .
C36 H36A 0.9300 .
C37 C38 1.387(4) .
C38 C39 1.395(4) .
C38 H38A 0.9300 .
C39 C40 1.419(4) .
C39 C44 1.437(4) .
C40 C41 1.357(5) .
C40 H40A 0.9300 .
C41 C42 1.414(5) .
C41 H41A 0.9300 .
C42 C43 1.358(5) .
C42 H42A 0.9300 .
C43 C44 1.426(4) .
C43 H43A 0.9300 .
C46 C47 1.395(4) .
C46 H46A 0.9300 .
C47 C48 1.348(5) .
C47 H47A 0.9300 .
C48 C49 1.405(5) .
C48 C58 1.518(5) .
C49 C57 1.409(4) .
C49 C50 1.439(5) .
C50 C51 1.324(6) .
C50 H50A 0.9300 .
C51 C52 1.415(5) .
C51 H51A 0.9300 .
C52 C53 1.412(5) .
C52 C56 1.420(4) .
C53 C54 1.357(5) .
C53 C59 1.517(5) .
C54 C55 1.392(4) .
C54 H54A 0.9300 .
C55 H55A 0.9300 .
C56 C57 1.443(4) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
