#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:19:32 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060550.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_7060550
loop_
_publ_author_name
'Zhang, Chunyang'
'Cheng, Zhijie'
'Tan, Pengfei'
'Lv, Wei'
'Cui, Huihui'
'Chen, Lei'
'Cai, Xingwei'
'Zhao, Yuyuan'
'Yuan, Aihua'
_publ_section_title
;
 Tuning the ligand field in seven-coordinate Dy(iii) complexes to perturb
 single-ion magnet behavior
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8591
_journal_page_last               8596
_journal_paper_doi               10.1039/D1NJ00734C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C73 H50 Cl14 Dy2 N14 O18'
_chemical_formula_weight         2232.57
_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_method           SHELXL-2016/6
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.549(2)
_cell_angle_beta                 105.428(2)
_cell_angle_gamma                102.299(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1946(4)
_cell_length_b                   14.7680(5)
_cell_length_c                   22.1787(7)
_cell_measurement_reflns_used    6552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.41
_cell_volume                     4368.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31244
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.5583
_exptl_absorpt_correction_T_min  0.5051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         15373
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0415
_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)+(0.0447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10518
_reflns_number_total             15373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00734c2.cif
_cod_data_source_block           '[Dy(TPA)(OPhCl2NO2)3]'
_cod_depositor_comments
'Adding full bibliography for 7060549--7060550.cif.'
_cod_database_code               7060550
_shelx_shelxl_version_number     2016/6
_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   0.505
_shelx_estimated_absorpt_t_max   0.558
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 0.04063(2) 0.28040(2) 0.37330(2) 0.03112(8) Uani 1 1 d . . . . .
Dy2 Dy 0.28757(2) 0.79620(2) 0.16580(2) 0.03823(9) Uani 1 1 d . . . . .
Cl1 Cl -0.14062(15) 0.01470(12) 0.29206(8) 0.0743(5) Uani 1 1 d . . . . .
Cl2 Cl 0.02872(16) 0.29722(13) 0.17638(9) 0.0806(6) Uani 1 1 d . . . . .
Cl3 Cl 0.32641(12) 0.44658(12) 0.54382(8) 0.0661(5) Uani 1 1 d . . . . .
Cl4 Cl 0.23133(13) 0.30908(12) 0.30478(8) 0.0652(5) Uani 1 1 d . . . . .
Cl5 Cl 0.13336(12) 0.07024(12) 0.29775(8) 0.0623(5) Uani 1 1 d . . . . .
Cl6 Cl 0.25265(13) 0.19867(12) 0.53906(8) 0.0644(5) Uani 1 1 d . . . . .
Cl7 Cl 0.38104(13) 1.02162(12) 0.06040(8) 0.0647(5) Uani 1 1 d . . . . .
Cl8 Cl 0.18000(15) 0.67241(13) -0.02399(9) 0.0799(6) Uani 1 1 d . . . . .
Cl9 Cl 0.51651(13) 0.80710(13) 0.06896(9) 0.0714(5) Uani 1 1 d . . . . .
Cl10 Cl 0.55296(17) 0.8240(2) 0.31689(10) 0.1098(8) Uani 1 1 d . . . . .
Cl11 Cl 0.35220(14) 0.61942(13) 0.10234(8) 0.0686(5) Uani 1 1 d . . . . .
Cl12 Cl 0.37159(14) 0.60298(14) 0.34685(8) 0.0743(5) Uani 1 1 d . . . . .
Cl13 Cl 0.4617(4) 0.2750(4) 0.1052(2) 0.178(2) Uani 0.7 1 d D U P . .
Cl14 Cl 0.2684(5) 0.3180(5) 0.0892(3) 0.233(3) Uani 0.7 1 d D U P . .
Cl15 Cl 0.500000 0.500000 0.000000 0.216(4) Uani 0.6 2 d DS U P . .
Cl16 Cl 0.6982(8) 0.5419(9) 0.0819(5) 0.176(4) Uani 0.3 1 d D U P . .
N1 N -0.1306(5) -0.0259(5) 0.0646(3) 0.0677(17) Uani 1 1 d . . . . .
N2 N 0.5794(4) 0.3248(4) 0.4562(4) 0.0682(17) Uani 1 1 d . . . . .
N3 N 0.4838(4) 0.0653(4) 0.4377(3) 0.0594(16) Uani 1 1 d . . . . .
N4 N -0.1335(3) 0.3179(3) 0.3478(2) 0.0345(11) Uani 1 1 d . . . . .
N5 N 0.0259(3) 0.4239(3) 0.3134(2) 0.0380(11) Uani 1 1 d . . . . .
N6 N -0.0828(3) 0.1701(3) 0.4177(2) 0.0375(11) Uani 1 1 d . . . . .
N7 N 0.0080(3) 0.3563(3) 0.4647(2) 0.0389(11) Uani 1 1 d . . . . .
N8 N 0.3463(4) 0.8944(6) -0.1610(3) 0.0729(18) Uani 1 1 d . . . . .
N9 N 0.8190(5) 0.7333(5) 0.2279(5) 0.098(3) Uani 1 1 d . . . . .
N10 N 0.6060(8) 0.4695(8) 0.2524(6) 0.165(4) Uani 1 1 d . U . . .
N11 N 0.1319(3) 0.8682(3) 0.1456(2) 0.0416(12) Uani 1 1 d . . . . .
N12 N 0.3316(4) 0.9676(3) 0.1975(2) 0.0468(12) Uani 1 1 d . . . . .
N13 N 0.2331(4) 0.8188(3) 0.2624(2) 0.0489(13) Uani 1 1 d . . . . .
N14 N 0.1199(3) 0.6827(3) 0.1195(2) 0.0441(12) Uani 1 1 d . . . . .
O1 O -0.0329(3) 0.2062(3) 0.28076(18) 0.0453(10) Uani 1 1 d . . . . .
O2 O -0.1753(4) -0.1062(4) 0.0655(2) 0.0906(17) Uani 1 1 d . . . . .
O3 O -0.1065(4) 0.0036(4) 0.0196(2) 0.0941(18) Uani 1 1 d . . . . .
O4 O 0.1917(3) 0.3753(3) 0.41714(19) 0.0475(10) Uani 1 1 d . . . . .
O5 O 0.6020(4) 0.2932(4) 0.4132(3) 0.099(2) Uani 1 1 d . . . . .
O6 O 0.6342(4) 0.3389(4) 0.5097(3) 0.0913(18) Uani 1 1 d . . . . .
O7 O 0.1227(3) 0.1708(2) 0.40944(18) 0.0437(10) Uani 1 1 d . . . . .
O8 O 0.4928(4) 0.0175(4) 0.3946(3) 0.0912(18) Uani 1 1 d . . . . .
O9 O 0.5510(3) 0.0945(3) 0.4854(3) 0.0747(15) Uani 1 1 d . . . . .
O10 O 0.2666(3) 0.8323(3) 0.06817(18) 0.0463(10) Uani 1 1 d . . . . .
O11 O 0.3264(4) 0.8270(5) -0.1989(3) 0.106(2) Uani 1 1 d . . . . .
O12 O 0.3815(4) 0.9731(4) -0.1716(2) 0.0905(18) Uani 1 1 d . . . . .
O13 O 0.4505(3) 0.8266(3) 0.1840(2) 0.0611(12) Uani 1 1 d . . . . .
O14 O 0.8641(5) 0.7240(5) 0.2821(4) 0.142(3) Uani 1 1 d . . . . .
O15 O 0.8518(5) 0.7235(5) 0.1845(4) 0.132(3) Uani 1 1 d . . . . .
O16 O 0.3100(3) 0.6678(3) 0.21861(19) 0.0523(11) Uani 1 1 d . . . . .
O17 O 0.6450(7) 0.4631(8) 0.2099(5) 0.201(4) Uani 1 1 d . U . . .
O18 O 0.6328(8) 0.4370(9) 0.3024(5) 0.243(5) Uani 1 1 d . U . . .
C1 C -0.0560(4) 0.1517(4) 0.2308(3) 0.0441(15) Uani 1 1 d . . . . .
C2 C -0.1074(4) 0.0583(4) 0.2267(3) 0.0472(15) Uani 1 1 d . . . . .
C3 C -0.1326(4) 0.0007(4) 0.1732(3) 0.0509(16) Uani 1 1 d . . . . .
H3 H -0.167638 -0.060413 0.172177 0.061 Uiso 1 1 calc R U . . .
C4 C -0.1056(5) 0.0343(5) 0.1212(3) 0.0486(16) Uani 1 1 d . . . . .
C5 C -0.0558(5) 0.1243(5) 0.1216(3) 0.0534(16) Uani 1 1 d . . . . .
H5 H -0.037801 0.146453 0.086205 0.064 Uiso 1 1 calc R U . . .
C6 C -0.0327(4) 0.1813(4) 0.1750(3) 0.0485(15) Uani 1 1 d . . . . .
C7 C 0.2843(4) 0.3706(4) 0.4254(3) 0.0427(15) Uani 1 1 d . . . . .
C8 C 0.3582(4) 0.3975(4) 0.4829(3) 0.0444(15) Uani 1 1 d . . . . .
C9 C 0.4538(4) 0.3830(4) 0.4936(3) 0.0510(16) Uani 1 1 d . . . . .
H9 H 0.499616 0.398271 0.532887 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4802(4) 0.3452(4) 0.4448(3) 0.0495(16) Uani 1 1 d . . . . .
C11 C 0.4134(5) 0.3237(4) 0.3859(3) 0.0495(16) Uani 1 1 d . . . . .
H11 H 0.432593 0.300543 0.352931 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3187(4) 0.3372(4) 0.3772(3) 0.0444(15) Uani 1 1 d . . . . .
C13 C 0.2038(4) 0.1410(4) 0.4163(3) 0.0378(14) Uani 1 1 d . . . . .
C14 C 0.2253(4) 0.0943(4) 0.3680(3) 0.0400(14) Uani 1 1 d . . . . .
C15 C 0.3148(4) 0.0679(4) 0.3748(3) 0.0468(15) Uani 1 1 d . . . . .
H15 H 0.326372 0.036991 0.341650 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3865(4) 0.0882(4) 0.4314(3) 0.0445(15) Uani 1 1 d . . . . .
C17 C 0.3702(4) 0.1298(4) 0.4816(3) 0.0482(16) Uani 1 1 d . . . . .
H17 H 0.419335 0.141958 0.519802 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2784(4) 0.1538(4) 0.4746(3) 0.0430(14) Uani 1 1 d . . . . .
C19 C -0.1521(4) 0.3569(4) 0.2855(3) 0.0445(15) Uani 1 1 d . . . . .
H19A H -0.212586 0.380708 0.277604 0.053 Uiso 1 1 calc R U . . .
H19B H -0.162898 0.307767 0.253383 0.053 Uiso 1 1 calc R U . . .
C20 C -0.0667(4) 0.4330(4) 0.2812(3) 0.0431(14) Uani 1 1 d . . . . .
C21 C -0.0794(5) 0.5091(5) 0.2466(3) 0.0593(18) Uani 1 1 d . . . . .
H21 H -0.143726 0.515589 0.226460 0.071 Uiso 1 1 calc R U . . .
C22 C 0.0011(5) 0.5744(5) 0.2417(3) 0.0619(19) Uani 1 1 d . . . . .
H22 H -0.007302 0.624960 0.217799 0.074 Uiso 1 1 calc R U . . .
C23 C 0.0943(5) 0.5638(4) 0.2727(3) 0.0542(17) Uani 1 1 d . . . . .
H23 H 0.150646 0.607189 0.269769 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1051(4) 0.4893(4) 0.3082(3) 0.0431(14) Uani 1 1 d . . . . .
H24 H 0.169365 0.483663 0.329394 0.052 Uiso 1 1 calc R U . . .
C25 C -0.2088(4) 0.2307(4) 0.3445(3) 0.0446(15) Uani 1 1 d . . . . .
H25A H -0.217837 0.194940 0.305677 0.054 Uiso 1 1 calc R U . . .
H25B H -0.272487 0.245414 0.343852 0.054 Uiso 1 1 calc R U . . .
C26 C -0.1799(4) 0.1737(4) 0.3978(3) 0.0413(14) Uani 1 1 d . . . . .
C27 C -0.2496(5) 0.1244(4) 0.4253(3) 0.0579(18) Uani 1 1 d . . . . .
H27 H -0.316249 0.128891 0.411960 0.069 Uiso 1 1 calc R U . . .
C28 C -0.2200(6) 0.0690(5) 0.4723(4) 0.075(2) Uani 1 1 d . . . . .
H28 H -0.266467 0.034560 0.490618 0.090 Uiso 1 1 calc R U . . .
C29 C -0.1204(6) 0.0646(4) 0.4923(4) 0.067(2) Uani 1 1 d . . . . .
H29 H -0.098408 0.027466 0.524348 0.081 Uiso 1 1 calc R U . . .
C30 C -0.0554(5) 0.1162(4) 0.4637(3) 0.0472(16) Uani 1 1 d . . . . .
H30 H 0.011820 0.113458 0.477042 0.057 Uiso 1 1 calc R U . . .
C31 C -0.1394(4) 0.3861(4) 0.3948(3) 0.0470(15) Uani 1 1 d . . . . .
H31A H -0.209184 0.379922 0.394035 0.056 Uiso 1 1 calc R U . . .
H31B H -0.115407 0.448115 0.383043 0.056 Uiso 1 1 calc R U . . .
C32 C -0.0813(4) 0.3764(4) 0.4595(3) 0.0406(14) Uani 1 1 d . . . . .
C33 C -0.1158(5) 0.3890(4) 0.5104(3) 0.0551(17) Uani 1 1 d . . . . .
H33 H -0.178419 0.402321 0.505613 0.066 Uiso 1 1 calc R U . . .
C34 C -0.0549(6) 0.3814(5) 0.5688(4) 0.071(2) Uani 1 1 d . . . . .
H34 H -0.075802 0.391285 0.604158 0.085 Uiso 1 1 calc R U . . .
C35 C 0.0352(6) 0.3596(4) 0.5755(3) 0.0625(19) Uani 1 1 d . . . . .
H35 H 0.075134 0.351824 0.614970 0.075 Uiso 1 1 calc R U . . .
C36 C 0.0661(5) 0.3492(4) 0.5226(3) 0.0501(16) Uani 1 1 d . . . . .
H36 H 0.129031 0.336956 0.526951 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2851(4) 0.8462(4) 0.0148(3) 0.0411(14) Uani 1 1 d . . . . .
C38 C 0.3378(4) 0.9324(4) 0.0017(3) 0.0447(15) Uani 1 1 d . . . . .
C39 C 0.3580(4) 0.9476(4) -0.0551(3) 0.0491(16) Uani 1 1 d . . . . .
H39 H 0.393224 1.005328 -0.062227 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3255(4) 0.8765(5) -0.1012(3) 0.0529(17) Uani 1 1 d . . . . .
C41 C 0.2721(4) 0.7925(5) -0.0918(3) 0.0517(16) Uani 1 1 d . . . . .
H41 H 0.250109 0.744752 -0.123380 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2511(4) 0.7787(4) -0.0352(3) 0.0490(16) Uani 1 1 d . . . . .
C43 C 0.5380(4) 0.8073(4) 0.1937(3) 0.0532(17) Uani 1 1 d . . . . .
C44 C 0.5809(4) 0.7932(4) 0.1446(3) 0.0534(17) Uani 1 1 d . . . . .
C45 C 0.6711(5) 0.7682(4) 0.1551(4) 0.0619(19) Uani 1 1 d . . . . .
H45 H 0.696898 0.758196 0.121794 0.074 Uiso 1 1 calc R U . . .
C46 C 0.7232(5) 0.7580(5) 0.2157(4) 0.071(2) Uani 1 1 d . . . . .
C47 C 0.6881(5) 0.7751(5) 0.2660(4) 0.072(2) Uani 1 1 d . . . . .
H47 H 0.725143 0.770183 0.306812 0.086 Uiso 1 1 calc R U . . .
C48 C 0.5972(5) 0.7995(5) 0.2544(3) 0.0658(19) Uani 1 1 d . . . . .
C49 C 0.3743(4) 0.6159(4) 0.2257(3) 0.0502(16) Uani 1 1 d . . . . .
C50 C 0.4080(5) 0.5887(4) 0.1759(3) 0.0548(17) Uani 1 1 d . . . . .
C51 C 0.4847(6) 0.5424(6) 0.1839(4) 0.087(3) Uani 1 1 d . . . . .
H51 H 0.509017 0.529864 0.150439 0.105 Uiso 1 1 calc R U . . .
C52 C 0.5242(6) 0.5152(7) 0.2426(4) 0.098(3) Uani 1 1 d . . . . .
C53 C 0.4891(6) 0.5318(6) 0.2917(4) 0.085(3) Uani 1 1 d . . . . .
H53 H 0.514823 0.510216 0.330584 0.103 Uiso 1 1 calc R U . . .
C54 C 0.4147(5) 0.5810(5) 0.2836(3) 0.0582(18) Uani 1 1 d . . . . .
C55 C 0.1637(5) 0.9686(4) 0.1363(3) 0.0587(18) Uani 1 1 d . . . . .
H55A H 0.112251 0.999659 0.141366 0.070 Uiso 1 1 calc R U . . .
H55B H 0.168134 0.974784 0.093616 0.070 Uiso 1 1 calc R U . . .
C56 C 0.2614(5) 1.0170(4) 0.1799(3) 0.0501(16) Uani 1 1 d . . . . .
C57 C 0.2821(6) 1.1112(5) 0.1953(3) 0.066(2) Uani 1 1 d . . . . .
H57 H 0.231910 1.143975 0.182480 0.079 Uiso 1 1 calc R U . . .
C58 C 0.3747(7) 1.1560(5) 0.2289(4) 0.082(2) Uani 1 1 d . . . . .
H58 H 0.388360 1.219366 0.239693 0.098 Uiso 1 1 calc R U . . .
C59 C 0.4483(6) 1.1075(5) 0.2469(3) 0.074(2) Uani 1 1 d . . . . .
H59 H 0.513045 1.136978 0.269480 0.089 Uiso 1 1 calc R U . . .
C60 C 0.4234(5) 1.0126(5) 0.2305(3) 0.0614(18) Uani 1 1 d . . . . .
H60 H 0.472766 0.978822 0.243012 0.074 Uiso 1 1 calc R U . . .
C61 C 0.0800(5) 0.8533(4) 0.1959(3) 0.0574(18) Uani 1 1 d . . . . .
H61A H 0.024704 0.799461 0.183042 0.069 Uiso 1 1 calc R U . . .
H61B H 0.051834 0.906654 0.200041 0.069 Uiso 1 1 calc R U . . .
C62 C 0.1452(5) 0.8390(4) 0.2593(3) 0.0497(16) Uani 1 1 d . . . . .
C63 C 0.1096(6) 0.8410(5) 0.3120(4) 0.065(2) Uani 1 1 d . . . . .
H63 H 0.046464 0.852441 0.308464 0.078 Uiso 1 1 calc R U . . .
C64 C 0.1680(7) 0.8260(5) 0.3686(4) 0.083(2) Uani 1 1 d . . . . .
H64 H 0.145333 0.826759 0.404237 0.099 Uiso 1 1 calc R U . . .
C65 C 0.2601(7) 0.8097(5) 0.3725(3) 0.079(2) Uani 1 1 d . . . . .
H65 H 0.302070 0.801551 0.411115 0.095 Uiso 1 1 calc R U . . .
C66 C 0.2909(5) 0.8054(4) 0.3191(3) 0.0589(18) Uani 1 1 d . . . . .
H66 H 0.353462 0.792879 0.322066 0.071 Uiso 1 1 calc R U . . .
C67 C 0.0613(4) 0.8216(4) 0.0870(3) 0.0534(17) Uani 1 1 d . . . . .
H67A H 0.087982 0.840878 0.052000 0.064 Uiso 1 1 calc R U . . .
H67B H -0.001906 0.840389 0.080712 0.064 Uiso 1 1 calc R U . . .
C68 C 0.0431(5) 0.7177(4) 0.0881(3) 0.0485(16) Uani 1 1 d . . . . .
C69 C -0.0479(5) 0.6617(5) 0.0563(4) 0.078(2) Uani 1 1 d . . . . .
H69 H -0.101159 0.687196 0.035491 0.094 Uiso 1 1 calc R U . . .
C70 C -0.0578(7) 0.5670(6) 0.0561(4) 0.096(3) Uani 1 1 d . . . . .
H70 H -0.117952 0.527870 0.034017 0.115 Uiso 1 1 calc R U . . .
C71 C 0.0187(6) 0.5303(5) 0.0875(4) 0.077(2) Uani 1 1 d . . . . .
H71 H 0.012205 0.466336 0.088007 0.093 Uiso 1 1 calc R U . . .
C72 C 0.1062(5) 0.5903(4) 0.1187(3) 0.0533(17) Uani 1 1 d . . . . .
H72 H 0.159231 0.565350 0.140661 0.064 Uiso 1 1 calc R U . . .
C73 C 0.3378(8) 0.2618(10) 0.0563(6) 0.169(7) Uani 0.7 1 d D U P . .
H73A H 0.340163 0.286321 0.016223 0.203 Uiso 0.7 1 calc R U P . .
H73B H 0.305782 0.196253 0.048865 0.203 Uiso 0.7 1 calc R U P . .
C74 C 0.5965(11) 0.4547(12) 0.0461(10) 0.174(8) Uani 0.3 1 d D U P . .
H74A H 0.572892 0.419001 0.077758 0.208 Uiso 0.3 1 calc R U P . .
H74B H 0.616398 0.413201 0.020099 0.208 Uiso 0.3 1 calc R U P . .
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'
O O 0.0106 0.0060 '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'
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'
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
O1 Dy1 O7 93.98(14) . . ?
O1 Dy1 O4 134.51(14) . . ?
O7 Dy1 O4 82.61(13) . . ?
O1 Dy1 N7 143.34(14) . . ?
O7 Dy1 N7 107.51(14) . . ?
O4 Dy1 N7 78.77(14) . . ?
O1 Dy1 N5 83.90(14) . . ?
O7 Dy1 N5 150.91(13) . . ?
O4 Dy1 N5 78.53(14) . . ?
N7 Dy1 N5 90.37(14) . . ?
O1 Dy1 N6 88.83(14) . . ?
O7 Dy1 N6 76.86(13) . . ?
O4 Dy1 N6 133.28(14) . . ?
N7 Dy1 N6 68.47(14) . . ?
N5 Dy1 N6 131.91(14) . . ?
O1 Dy1 N4 77.96(14) . . ?
O7 Dy1 N4 142.49(13) . . ?
O4 Dy1 N4 128.78(13) . . ?
N7 Dy1 N4 66.83(14) . . ?
N5 Dy1 N4 65.48(13) . . ?
N6 Dy1 N4 66.50(13) . . ?
O13 Dy2 O10 92.22(15) . . ?
O13 Dy2 O16 84.10(15) . . ?
O10 Dy2 O16 135.69(14) . . ?
O13 Dy2 N13 112.67(17) . . ?
O10 Dy2 N13 143.25(15) . . ?
O16 Dy2 N13 75.88(15) . . ?
O13 Dy2 N12 79.05(16) . . ?
O10 Dy2 N12 87.98(15) . . ?
O16 Dy2 N12 133.79(15) . . ?
N13 Dy2 N12 71.76(15) . . ?
O13 Dy2 N14 147.96(16) . . ?
O10 Dy2 N14 82.59(14) . . ?
O16 Dy2 N14 78.07(15) . . ?
N13 Dy2 N14 88.61(16) . . ?
N12 Dy2 N14 131.96(16) . . ?
O13 Dy2 N11 144.77(15) . . ?
O10 Dy2 N11 77.50(14) . . ?
O16 Dy2 N11 126.52(14) . . ?
N13 Dy2 N11 66.53(15) . . ?
N12 Dy2 N11 67.13(15) . . ?
N14 Dy2 N11 64.83(15) . . ?
C74 Cl15 C74 180.0 2_665 . ?
O3 N1 O2 122.7(7) . . ?
O3 N1 C4 119.7(7) . . ?
O2 N1 C4 117.6(7) . . ?
O5 N2 O6 123.6(6) . . ?
O5 N2 C10 118.8(7) . . ?
O6 N2 C10 117.6(7) . . ?
O9 N3 O8 124.2(6) . . ?
O9 N3 C16 118.0(6) . . ?
O8 N3 C16 117.8(6) . . ?
C31 N4 C25 110.8(4) . . ?
C31 N4 C19 109.3(4) . . ?
C25 N4 C19 109.0(4) . . ?
C31 N4 Dy1 111.6(3) . . ?
C25 N4 Dy1 108.6(3) . . ?
C19 N4 Dy1 107.6(3) . . ?
C24 N5 C20 117.7(5) . . ?
C24 N5 Dy1 124.0(4) . . ?
C20 N5 Dy1 118.2(4) . . ?
C30 N6 C26 118.6(5) . . ?
C30 N6 Dy1 123.4(4) . . ?
C26 N6 Dy1 117.6(4) . . ?
C32 N7 C36 118.1(5) . . ?
C32 N7 Dy1 120.2(4) . . ?
C36 N7 Dy1 118.3(4) . . ?
O12 N8 O11 123.4(6) . . ?
O12 N8 C40 119.8(7) . . ?
O11 N8 C40 116.8(7) . . ?
O15 N9 O14 122.6(8) . . ?
O15 N9 C46 118.3(9) . . ?
O14 N9 C46 119.1(9) . . ?
O18 N10 O17 122.4(10) . . ?
O18 N10 C52 118.3(11) . . ?
O17 N10 C52 119.2(11) . . ?
C67 N11 C61 107.8(5) . . ?
C67 N11 C55 108.8(5) . . ?
C61 N11 C55 111.8(5) . . ?
C67 N11 Dy2 106.7(3) . . ?
C61 N11 Dy2 113.2(3) . . ?
C55 N11 Dy2 108.3(3) . . ?
C56 N12 C60 117.8(6) . . ?
C56 N12 Dy2 119.2(4) . . ?
C60 N12 Dy2 122.9(4) . . ?
C62 N13 C66 118.2(5) . . ?
C62 N13 Dy2 121.7(4) . . ?
C66 N13 Dy2 120.1(4) . . ?
C68 N14 C72 117.6(5) . . ?
C68 N14 Dy2 117.5(4) . . ?
C72 N14 Dy2 124.5(4) . . ?
C1 O1 Dy1 164.5(4) . . ?
C7 O4 Dy1 135.7(4) . . ?
C13 O7 Dy1 146.5(3) . . ?
C37 O10 Dy2 159.5(4) . . ?
C43 O13 Dy2 156.1(4) . . ?
C49 O16 Dy2 134.6(4) . . ?
O1 C1 C2 123.2(5) . . ?
O1 C1 C6 122.7(6) . . ?
C2 C1 C6 114.1(6) . . ?
C3 C2 C1 123.0(6) . . ?
C3 C2 Cl1 118.8(5) . . ?
C1 C2 Cl1 118.2(5) . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 N1 118.9(6) . . ?
C3 C4 N1 120.0(6) . . ?
C4 C5 C6 118.9(6) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 123.5(6) . . ?
C5 C6 Cl2 120.0(5) . . ?
C1 C6 Cl2 116.5(5) . . ?
O4 C7 C8 122.9(6) . . ?
O4 C7 C12 122.3(5) . . ?
C8 C7 C12 114.8(5) . . ?
C9 C8 C7 122.8(6) . . ?
C9 C8 Cl3 118.3(5) . . ?
C7 C8 Cl3 118.8(4) . . ?
C8 C9 C10 118.7(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 N2 119.1(6) . . ?
C9 C10 N2 119.5(6) . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C7 123.6(6) . . ?
C11 C12 Cl4 120.3(5) . . ?
C7 C12 Cl4 116.0(4) . . ?
O7 C13 C14 123.6(5) . . ?
O7 C13 C18 121.4(5) . . ?
C14 C13 C18 115.0(5) . . ?
C15 C14 C13 123.1(6) . . ?
C15 C14 Cl5 120.1(5) . . ?
C13 C14 Cl5 116.7(4) . . ?
C16 C15 C14 118.7(6) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C15 122.1(5) . . ?
C17 C16 N3 119.0(6) . . ?
C15 C16 N3 118.9(6) . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C13 122.4(6) . . ?
C17 C18 Cl6 119.3(5) . . ?
C13 C18 Cl6 118.4(4) . . ?
N4 C19 C20 112.0(5) . . ?
N4 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N4 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N5 C20 C21 120.9(5) . . ?
N5 C20 C19 116.2(5) . . ?
C21 C20 C19 123.0(5) . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 118.2(6) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
N5 C24 C23 122.3(6) . . ?
N5 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
N4 C25 C26 112.6(5) . . ?
N4 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
N4 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N6 C26 C27 121.0(6) . . ?
N6 C26 C25 117.2(5) . . ?
C27 C26 C25 121.8(5) . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 119.5(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 117.9(6) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
N6 C30 C29 123.5(6) . . ?
N6 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
N4 C31 C32 114.1(4) . . ?
N4 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
N4 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N7 C32 C33 122.6(6) . . ?
N7 C32 C31 115.2(5) . . ?
C33 C32 C31 122.2(5) . . ?
C34 C33 C32 117.9(6) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 118.3(7) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
N7 C36 C35 122.1(6) . . ?
N7 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
O10 C37 C42 122.9(5) . . ?
O10 C37 C38 122.2(5) . . ?
C42 C37 C38 114.9(5) . . ?
C39 C38 C37 122.5(6) . . ?
C39 C38 Cl7 119.1(5) . . ?
C37 C38 Cl7 118.4(4) . . ?
C40 C39 C38 119.2(6) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 120.9(6) . . ?
C41 C40 N8 120.8(6) . . ?
C39 C40 N8 118.3(6) . . ?
C40 C41 C42 119.3(6) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C37 123.1(6) . . ?
C41 C42 Cl8 119.3(5) . . ?
C37 C42 Cl8 117.6(4) . . ?
O13 C43 C48 121.8(6) . . ?
O13 C43 C44 122.9(6) . . ?
C48 C43 C44 115.4(6) . . ?
C45 C44 C43 122.4(6) . . ?
C45 C44 Cl9 119.0(6) . . ?
C43 C44 Cl9 118.6(5) . . ?
C44 C45 C46 118.9(7) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 121.7(6) . . ?
C47 C46 N9 118.4(8) . . ?
C45 C46 N9 119.9(8) . . ?
C48 C47 C46 118.4(7) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C47 C48 C43 123.1(7) . . ?
C47 C48 Cl10 119.3(6) . . ?
C43 C48 Cl10 117.6(5) . . ?
O16 C49 C50 122.4(6) . . ?
O16 C49 C54 122.8(6) . . ?
C50 C49 C54 114.9(5) . . ?
C51 C50 C49 123.1(6) . . ?
C51 C50 Cl11 119.9(6) . . ?
C49 C50 Cl11 117.0(4) . . ?
C52 C51 C50 118.2(7) . . ?
C52 C51 H51 120.9 . . ?
C50 C51 H51 120.9 . . ?
C53 C52 C51 121.8(7) . . ?
C53 C52 N10 119.0(9) . . ?
C51 C52 N10 119.2(9) . . ?
C52 C53 C54 119.4(7) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C49 122.2(6) . . ?
C53 C54 Cl12 118.9(6) . . ?
C49 C54 Cl12 118.9(5) . . ?
N11 C55 C56 114.7(5) . . ?
N11 C55 H55A 108.6 . . ?
C56 C55 H55A 108.6 . . ?
N11 C55 H55B 108.6 . . ?
C56 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
N12 C56 C57 121.5(6) . . ?
N12 C56 C55 117.1(5) . . ?
C57 C56 C55 121.0(6) . . ?
C58 C57 C56 120.3(7) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.5(7) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C58 C59 C60 117.9(7) . . ?
C58 C59 H59 121.1 . . ?
C60 C59 H59 121.1 . . ?
N12 C60 C59 123.0(7) . . ?
N12 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
N11 C61 C62 115.1(5) . . ?
N11 C61 H61A 108.5 . . ?
C62 C61 H61A 108.5 . . ?
N11 C61 H61B 108.5 . . ?
C62 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
N13 C62 C63 121.7(6) . . ?
N13 C62 C61 118.3(5) . . ?
C63 C62 C61 119.8(6) . . ?
C64 C63 C62 119.3(7) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 119.1(7) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.5 . . ?
C64 C65 C66 119.7(7) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
N13 C66 C65 121.9(7) . . ?
N13 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
N11 C67 C68 111.6(5) . . ?
N11 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
N11 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
N14 C68 C69 122.1(6) . . ?
N14 C68 C67 116.9(5) . . ?
C69 C68 C67 121.0(6) . . ?
C70 C69 C68 118.1(7) . . ?
C70 C69 H69 120.9 . . ?
C68 C69 H69 120.9 . . ?
C71 C70 C69 120.7(8) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 117.8(7) . . ?
C70 C71 H71 121.1 . . ?
C72 C71 H71 121.1 . . ?
N14 C72 C71 123.7(7) . . ?
N14 C72 H72 118.1 . . ?
C71 C72 H72 118.1 . . ?
Cl14 C73 Cl13 111.7(6) . . ?
Cl14 C73 H73A 109.3 . . ?
Cl13 C73 H73A 109.3 . . ?
Cl14 C73 H73B 109.3 . . ?
Cl13 C73 H73B 109.3 . . ?
H73A C73 H73B 107.9 . . ?
Cl16 C74 Cl15 110.9(10) . . ?
Cl16 C74 H74A 109.5 . . ?
Cl15 C74 H74A 109.5 . . ?
Cl16 C74 H74B 109.5 . . ?
Cl15 C74 H74B 109.5 . . ?
H74A C74 H74B 108.0 . . ?
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 O1 2.198(4) . ?
Dy1 O7 2.225(3) . ?
Dy1 O4 2.257(4) . ?
Dy1 N7 2.502(4) . ?
Dy1 N5 2.530(4) . ?
Dy1 N6 2.536(4) . ?
Dy1 N4 2.566(4) . ?
Dy2 O13 2.185(4) . ?
Dy2 O10 2.193(4) . ?
Dy2 O16 2.273(4) . ?
Dy2 N13 2.505(5) . ?
Dy2 N12 2.520(5) . ?
Dy2 N14 2.548(5) . ?
Dy2 N11 2.588(4) . ?
Cl1 C2 1.730(6) . ?
Cl2 C6 1.743(6) . ?
Cl3 C8 1.733(6) . ?
Cl4 C12 1.731(6) . ?
Cl5 C14 1.723(6) . ?
Cl6 C18 1.727(6) . ?
Cl7 C38 1.733(6) . ?
Cl8 C42 1.734(6) . ?
Cl9 C44 1.722(7) . ?
Cl10 C48 1.730(7) . ?
Cl11 C50 1.725(7) . ?
Cl12 C54 1.726(6) . ?
Cl13 C73 1.772(9) . ?
Cl14 C73 1.705(9) . ?
Cl15 C74 1.740(10) 2_665 ?
Cl15 C74 1.740(10) . ?
Cl16 C74 1.718(10) . ?
N1 O3 1.195(7) . ?
N1 O2 1.223(7) . ?
N1 C4 1.449(8) . ?
N2 O5 1.204(7) . ?
N2 O6 1.222(7) . ?
N2 C10 1.460(7) . ?
N3 O9 1.223(7) . ?
N3 O8 1.232(7) . ?
N3 C16 1.462(7) . ?
N4 C31 1.473(7) . ?
N4 C25 1.474(6) . ?
N4 C19 1.483(6) . ?
N5 C24 1.348(6) . ?
N5 C20 1.354(7) . ?
N6 C30 1.327(7) . ?
N6 C26 1.344(7) . ?
N7 C32 1.337(6) . ?
N7 C36 1.348(7) . ?
N8 O12 1.215(7) . ?
N8 O11 1.230(7) . ?
N8 C40 1.448(8) . ?
N9 O15 1.196(9) . ?
N9 O14 1.228(9) . ?
N9 C46 1.440(9) . ?
N10 O18 1.212(11) . ?
N10 O17 1.227(11) . ?
N10 C52 1.432(10) . ?
N11 C67 1.470(7) . ?
N11 C61 1.486(7) . ?
N11 C55 1.489(7) . ?
N12 C56 1.336(7) . ?
N12 C60 1.337(7) . ?
N13 C62 1.328(7) . ?
N13 C66 1.349(7) . ?
N14 C68 1.335(7) . ?
N14 C72 1.337(7) . ?
O1 C1 1.288(6) . ?
O4 C7 1.294(6) . ?
O7 C13 1.291(6) . ?
O10 C37 1.288(6) . ?
O13 C43 1.295(7) . ?
O16 C49 1.293(6) . ?
C1 C2 1.406(8) . ?
C1 C6 1.415(8) . ?
C2 C3 1.372(8) . ?
C3 C4 1.373(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(8) . ?
C5 C6 1.369(8) . ?
C5 H5 0.9300 . ?
C7 C8 1.409(8) . ?
C7 C12 1.412(8) . ?
C8 C9 1.376(7) . ?
C9 C10 1.385(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(8) . ?
C11 C12 1.364(8) . ?
C11 H11 0.9300 . ?
C13 C14 1.402(7) . ?
C13 C18 1.418(8) . ?
C14 C15 1.378(7) . ?
C15 C16 1.374(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(8) . ?
C17 C18 1.392(7) . ?
C17 H17 0.9300 . ?
C19 C20 1.493(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.383(7) . ?
C21 C22 1.358(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.361(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.477(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.380(7) . ?
C27 C28 1.363(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.478(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.372(8) . ?
C33 C34 1.372(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.355(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.394(8) . ?
C37 C38 1.408(7) . ?
C38 C39 1.376(8) . ?
C39 C40 1.371(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.359(8) . ?
C41 C42 1.373(8) . ?
C41 H41 0.9300 . ?
C43 C48 1.405(9) . ?
C43 C44 1.416(8) . ?
C44 C45 1.370(8) . ?
C45 C46 1.378(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.378(10) . ?
C47 C48 1.373(9) . ?
C47 H47 0.9300 . ?
C49 C50 1.401(8) . ?
C49 C54 1.411(8) . ?
C50 C51 1.378(9) . ?
C51 C52 1.374(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.354(10) . ?
C53 C54 1.380(9) . ?
C53 H53 0.9300 . ?
C55 C56 1.490(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.379(8) . ?
C57 C58 1.349(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.366(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.390(9) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.508(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.395(8) . ?
C63 C64 1.357(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.360(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.372(9) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.503(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.379(9) . ?
C69 C70 1.375(10) . ?
C69 H69 0.9300 . ?
C70 C71 1.347(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.367(9) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 81.8(15) . . . . ?
Dy1 O1 C1 C6 -98.8(14) . . . . ?
O1 C1 C2 C3 179.5(5) . . . . ?
C6 C1 C2 C3 0.1(8) . . . . ?
O1 C1 C2 Cl1 -0.2(8) . . . . ?
C6 C1 C2 Cl1 -179.6(4) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
Cl1 C2 C3 C4 -179.2(4) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C2 C3 C4 N1 179.3(5) . . . . ?
O3 N1 C4 C5 0.9(9) . . . . ?
O2 N1 C4 C5 180.0(6) . . . . ?
O3 N1 C4 C3 -179.6(6) . . . . ?
O2 N1 C4 C3 -0.5(9) . . . . ?
C3 C4 C5 C6 0.0(9) . . . . ?
N1 C4 C5 C6 179.6(5) . . . . ?
C4 C5 C6 C1 1.3(9) . . . . ?
C4 C5 C6 Cl2 -178.7(5) . . . . ?
O1 C1 C6 C5 179.3(5) . . . . ?
C2 C1 C6 C5 -1.3(9) . . . . ?
O1 C1 C6 Cl2 -0.7(8) . . . . ?
C2 C1 C6 Cl2 178.7(4) . . . . ?
Dy1 O4 C7 C8 -134.0(5) . . . . ?
Dy1 O4 C7 C12 45.5(8) . . . . ?
O4 C7 C8 C9 172.7(5) . . . . ?
C12 C7 C8 C9 -6.9(8) . . . . ?
O4 C7 C8 Cl3 -4.6(8) . . . . ?
C12 C7 C8 Cl3 175.8(4) . . . . ?
C7 C8 C9 C10 3.8(9) . . . . ?
Cl3 C8 C9 C10 -178.9(4) . . . . ?
C8 C9 C10 C11 1.2(9) . . . . ?
C8 C9 C10 N2 -176.8(5) . . . . ?
O5 N2 C10 C11 3.1(9) . . . . ?
O6 N2 C10 C11 -175.2(6) . . . . ?
O5 N2 C10 C9 -178.9(6) . . . . ?
O6 N2 C10 C9 2.8(9) . . . . ?
C9 C10 C11 C12 -2.5(9) . . . . ?
N2 C10 C11 C12 175.5(5) . . . . ?
C10 C11 C12 C7 -1.1(9) . . . . ?
C10 C11 C12 Cl4 -178.6(4) . . . . ?
O4 C7 C12 C11 -174.0(5) . . . . ?
C8 C7 C12 C11 5.5(8) . . . . ?
O4 C7 C12 Cl4 3.6(7) . . . . ?
C8 C7 C12 Cl4 -176.9(4) . . . . ?
Dy1 O7 C13 C14 -78.1(8) . . . . ?
Dy1 O7 C13 C18 101.9(7) . . . . ?
O7 C13 C14 C15 175.8(5) . . . . ?
C18 C13 C14 C15 -4.2(8) . . . . ?
O7 C13 C14 Cl5 -4.2(7) . . . . ?
C18 C13 C14 Cl5 175.8(4) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
Cl5 C14 C15 C16 180.0(4) . . . . ?
C14 C15 C16 C17 2.9(8) . . . . ?
C14 C15 C16 N3 -176.4(5) . . . . ?
O9 N3 C16 C17 -8.7(8) . . . . ?
O8 N3 C16 C17 171.1(5) . . . . ?
O9 N3 C16 C15 170.6(5) . . . . ?
O8 N3 C16 C15 -9.6(8) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
N3 C16 C17 C18 178.1(5) . . . . ?
C16 C17 C18 C13 -3.5(8) . . . . ?
C16 C17 C18 Cl6 175.2(4) . . . . ?
O7 C13 C18 C17 -174.1(5) . . . . ?
C14 C13 C18 C17 6.0(8) . . . . ?
O7 C13 C18 Cl6 7.2(7) . . . . ?
C14 C13 C18 Cl6 -172.8(4) . . . . ?
C31 N4 C19 C20 71.3(5) . . . . ?
C25 N4 C19 C20 -167.5(4) . . . . ?
Dy1 N4 C19 C20 -49.9(5) . . . . ?
C24 N5 C20 C21 -2.8(8) . . . . ?
Dy1 N5 C20 C21 -178.8(4) . . . . ?
C24 N5 C20 C19 177.0(5) . . . . ?
Dy1 N5 C20 C19 1.0(6) . . . . ?
N4 C19 C20 N5 34.2(7) . . . . ?
N4 C19 C20 C21 -146.0(5) . . . . ?
N5 C20 C21 C22 3.0(9) . . . . ?
C19 C20 C21 C22 -176.8(6) . . . . ?
C20 C21 C22 C23 -1.2(10) . . . . ?
C21 C22 C23 C24 -0.6(10) . . . . ?
C20 N5 C24 C23 1.0(8) . . . . ?
Dy1 N5 C24 C23 176.7(4) . . . . ?
C22 C23 C24 N5 0.8(9) . . . . ?
C31 N4 C25 C26 -76.1(5) . . . . ?
C19 N4 C25 C26 163.6(4) . . . . ?
Dy1 N4 C25 C26 46.7(5) . . . . ?
C30 N6 C26 C27 1.6(8) . . . . ?
Dy1 N6 C26 C27 -171.9(4) . . . . ?
C30 N6 C26 C25 -177.0(5) . . . . ?
Dy1 N6 C26 C25 9.4(6) . . . . ?
N4 C25 C26 N6 -39.2(7) . . . . ?
N4 C25 C26 C27 142.2(6) . . . . ?
N6 C26 C27 C28 -2.0(10) . . . . ?
C25 C26 C27 C28 176.7(6) . . . . ?
C26 C27 C28 C29 1.2(11) . . . . ?
C27 C28 C29 C30 -0.2(11) . . . . ?
C26 N6 C30 C29 -0.6(9) . . . . ?
Dy1 N6 C30 C29 172.5(5) . . . . ?
C28 C29 C30 N6 -0.1(10) . . . . ?
C25 N4 C31 C32 85.4(5) . . . . ?
C19 N4 C31 C32 -154.4(4) . . . . ?
Dy1 N4 C31 C32 -35.6(5) . . . . ?
C36 N7 C32 C33 -0.6(8) . . . . ?
Dy1 N7 C32 C33 158.2(4) . . . . ?
C36 N7 C32 C31 178.1(5) . . . . ?
Dy1 N7 C32 C31 -23.1(6) . . . . ?
N4 C31 C32 N7 39.7(7) . . . . ?
N4 C31 C32 C33 -141.6(5) . . . . ?
N7 C32 C33 C34 0.6(9) . . . . ?
C31 C32 C33 C34 -178.0(6) . . . . ?
C32 C33 C34 C35 -1.7(10) . . . . ?
C33 C34 C35 C36 2.8(10) . . . . ?
C32 N7 C36 C35 1.7(8) . . . . ?
Dy1 N7 C36 C35 -157.5(5) . . . . ?
C34 C35 C36 N7 -2.8(10) . . . . ?
Dy2 O10 C37 C42 94.4(12) . . . . ?
Dy2 O10 C37 C38 -88.4(12) . . . . ?
O10 C37 C38 C39 179.8(5) . . . . ?
C42 C37 C38 C39 -2.8(8) . . . . ?
O10 C37 C38 Cl7 1.4(8) . . . . ?
C42 C37 C38 Cl7 178.8(4) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
Cl7 C38 C39 C40 178.7(5) . . . . ?
C38 C39 C40 C41 1.4(9) . . . . ?
C38 C39 C40 N8 179.1(5) . . . . ?
O12 N8 C40 C41 169.6(6) . . . . ?
O11 N8 C40 C41 -10.1(9) . . . . ?
O12 N8 C40 C39 -8.1(9) . . . . ?
O11 N8 C40 C39 172.1(6) . . . . ?
C39 C40 C41 C42 -0.3(9) . . . . ?
N8 C40 C41 C42 -178.0(6) . . . . ?
C40 C41 C42 C37 -2.4(10) . . . . ?
C40 C41 C42 Cl8 178.2(5) . . . . ?
O10 C37 C42 C41 -178.7(6) . . . . ?
C38 C37 C42 C41 3.9(9) . . . . ?
O10 C37 C42 Cl8 0.6(8) . . . . ?
C38 C37 C42 Cl8 -176.8(4) . . . . ?
Dy2 O13 C43 C48 -90.6(12) . . . . ?
Dy2 O13 C43 C44 89.8(12) . . . . ?
O13 C43 C44 C45 -176.6(6) . . . . ?
C48 C43 C44 C45 3.8(9) . . . . ?
O13 C43 C44 Cl9 2.8(9) . . . . ?
C48 C43 C44 Cl9 -176.8(5) . . . . ?
C43 C44 C45 C46 -1.3(10) . . . . ?
Cl9 C44 C45 C46 179.3(5) . . . . ?
C44 C45 C46 C47 -2.0(11) . . . . ?
C44 C45 C46 N9 -178.9(6) . . . . ?
O15 N9 C46 C47 -176.0(8) . . . . ?
O14 N9 C46 C47 3.4(12) . . . . ?
O15 N9 C46 C45 1.0(12) . . . . ?
O14 N9 C46 C45 -179.6(8) . . . . ?
C45 C46 C47 C48 2.4(11) . . . . ?
N9 C46 C47 C48 179.4(7) . . . . ?
C46 C47 C48 C43 0.4(11) . . . . ?
C46 C47 C48 Cl10 -178.4(6) . . . . ?
O13 C43 C48 C47 177.0(6) . . . . ?
C44 C43 C48 C47 -3.3(10) . . . . ?
O13 C43 C48 Cl10 -4.1(9) . . . . ?
C44 C43 C48 Cl10 175.5(5) . . . . ?
Dy2 O16 C49 C50 -41.9(9) . . . . ?
Dy2 O16 C49 C54 139.1(5) . . . . ?
O16 C49 C50 C51 172.4(7) . . . . ?
C54 C49 C50 C51 -8.6(10) . . . . ?
O16 C49 C50 Cl11 -5.3(8) . . . . ?
C54 C49 C50 Cl11 173.8(5) . . . . ?
C49 C50 C51 C52 5.4(12) . . . . ?
Cl11 C50 C51 C52 -177.0(7) . . . . ?
C50 C51 C52 C53 0.8(15) . . . . ?
C50 C51 C52 N10 -178.1(9) . . . . ?
O18 N10 C52 C53 9.0(19) . . . . ?
O17 N10 C52 C53 -172.4(12) . . . . ?
O18 N10 C52 C51 -172.1(13) . . . . ?
O17 N10 C52 C51 6.5(19) . . . . ?
C51 C52 C53 C54 -3.0(15) . . . . ?
N10 C52 C53 C54 175.8(9) . . . . ?
C52 C53 C54 C49 -0.7(12) . . . . ?
C52 C53 C54 Cl12 -179.2(7) . . . . ?
O16 C49 C54 C53 -174.8(7) . . . . ?
C50 C49 C54 C53 6.2(10) . . . . ?
O16 C49 C54 Cl12 3.7(9) . . . . ?
C50 C49 C54 Cl12 -175.3(5) . . . . ?
C67 N11 C55 C56 -157.0(5) . . . . ?
C61 N11 C55 C56 84.0(6) . . . . ?
Dy2 N11 C55 C56 -41.3(6) . . . . ?
C60 N12 C56 C57 -0.3(9) . . . . ?
Dy2 N12 C56 C57 -179.1(4) . . . . ?
C60 N12 C56 C55 172.3(5) . . . . ?
Dy2 N12 C56 C55 -6.5(7) . . . . ?
N11 C55 C56 N12 33.9(8) . . . . ?
N11 C55 C56 C57 -153.5(6) . . . . ?
N12 C56 C57 C58 0.0(10) . . . . ?
C55 C56 C57 C58 -172.3(7) . . . . ?
C56 C57 C58 C59 0.8(11) . . . . ?
C57 C58 C59 C60 -1.1(11) . . . . ?
C56 N12 C60 C59 -0.1(9) . . . . ?
Dy2 N12 C60 C59 178.6(5) . . . . ?
C58 C59 C60 N12 0.8(11) . . . . ?
C67 N11 C61 C62 143.1(5) . . . . ?
C55 N11 C61 C62 -97.3(6) . . . . ?
Dy2 N11 C61 C62 25.3(6) . . . . ?
C66 N13 C62 C63 -3.9(9) . . . . ?
Dy2 N13 C62 C63 172.4(5) . . . . ?
C66 N13 C62 C61 -179.5(5) . . . . ?
Dy2 N13 C62 C61 -3.2(7) . . . . ?
N11 C61 C62 N13 -15.7(8) . . . . ?
N11 C61 C62 C63 168.6(5) . . . . ?
N13 C62 C63 C64 3.0(10) . . . . ?
C61 C62 C63 C64 178.5(6) . . . . ?
C62 C63 C64 C65 0.2(11) . . . . ?
C63 C64 C65 C66 -2.4(12) . . . . ?
C62 N13 C66 C65 1.7(9) . . . . ?
Dy2 N13 C66 C65 -174.6(5) . . . . ?
C64 C65 C66 N13 1.4(11) . . . . ?
C61 N11 C67 C68 -70.8(6) . . . . ?
C55 N11 C67 C68 167.8(5) . . . . ?
Dy2 N11 C67 C68 51.1(5) . . . . ?
C72 N14 C68 C69 0.5(9) . . . . ?
Dy2 N14 C68 C69 173.7(5) . . . . ?
C72 N14 C68 C67 -177.3(5) . . . . ?
Dy2 N14 C68 C67 -4.1(7) . . . . ?
N11 C67 C68 N14 -33.4(7) . . . . ?
N11 C67 C68 C69 148.7(6) . . . . ?
N14 C68 C69 C70 -1.5(11) . . . . ?
C67 C68 C69 C70 176.2(7) . . . . ?
C68 C69 C70 C71 1.7(13) . . . . ?
C69 C70 C71 C72 -0.8(13) . . . . ?
C68 N14 C72 C71 0.4(9) . . . . ?
Dy2 N14 C72 C71 -172.3(5) . . . . ?
C70 C71 C72 N14 -0.3(11) . . . . ?
