#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:53:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179941 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023618.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_7023618
loop_
_publ_author_name
'Wang, Hailong'
'Liu, Chenxi'
'Liu, Tao'
'Zeng, Suyuan'
'Cao, Wei'
'Ma, Qi'
'Duan, Chunying'
'Dou, Jianmin'
'Jiang, Jianzhuang'
_publ_section_title
;
 Mixed (phthalocyaninato)(Schiff-base) di-dysprosium sandwich complexes.
 Effect of magnetic coupling on the SMM behavior.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15355
_journal_page_last               15360
_journal_paper_doi               10.1039/c3dt51590g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C86 H52 Dy2 N18 O5, C2 H2 Cl6, C H Cl3'
_chemical_formula_sum            'C89 H55 Cl9 Dy2 N18 O5'
_chemical_formula_weight         2100.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                115.290(3)
_cell_angle_beta                 107.331(4)
_cell_angle_gamma                91.929(3)
_cell_formula_units_Z            1
_cell_length_a                   12.2819(5)
_cell_length_b                   12.6956(3)
_cell_length_c                   14.8559(6)
_cell_measurement_reflns_used    17200
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.89
_cell_volume                     1964.27(15)
_computing_cell_refinement
;CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω 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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28317
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.89
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.927
_refine_diff_density_min         -2.719
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         7274
_refine_ls_number_restraints     2619
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0579
_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)+(0.1012P)²+13.4257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                6585
_reflns_number_total             7274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51590g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023618
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.15228(2) -0.02075(2) 0.49012(2) 0.02198(13) Uani 1 1 d U . .
Cl1 Cl 0.7226(8) 0.4136(10) 0.8982(7) 0.247(4) Uani 1 1 d DU . .
Cl2 Cl 0.6554(10) 0.2981(6) 1.0031(6) 0.262(5) Uani 1 1 d DU . .
Cl3 Cl 0.5123(8) 0.4410(9) 0.9354(8) 0.255(5) Uani 1 1 d DU . .
Cl4 Cl -0.3607(10) 0.2347(11) 0.1774(9) 0.170(5) Uani 0.50 1 d PDU A 2
Cl5 Cl -0.5834(12) 0.2567(13) 0.0717(12) 0.205(6) Uani 0.50 1 d PDU A 2
Cl6 Cl -0.5230(12) 0.0354(10) 0.0757(11) 0.182(4) Uani 0.50 1 d PDU . 2
N1 N 0.2619(5) 0.1465(5) 0.5032(4) 0.0265(11) Uani 1 1 d U B .
N2 N 0.4495(5) 0.1653(5) 0.6313(5) 0.0302(12) Uani 1 1 d U B .
N3 N 0.3523(5) -0.0406(5) 0.5318(4) 0.0258(11) Uani 1 1 d U B .
N4 N 0.3289(5) -0.2558(5) 0.4585(4) 0.0265(11) Uani 1 1 d U B .
N5 N 0.1675(5) -0.2034(5) 0.3545(4) 0.0243(10) Uani 1 1 d U B .
N6 N 0.0069(5) -0.2253(5) 0.2005(4) 0.0275(11) Uani 1 1 d U B .
N7 N 0.0764(5) -0.0164(5) 0.3237(4) 0.0232(10) Uani 1 1 d U B .
N8 N 0.1193(5) 0.1948(5) 0.3804(4) 0.0254(11) Uani 1 1 d U B .
N9 N -0.2430(10) -0.0941(9) 0.3091(8) 0.028(2) Uiso 0.50 1 d PDU . 1
N10 N -0.1765(8) 0.1329(9) 0.4033(7) 0.0267(19) Uiso 0.50 1 d PDU . 1
O1 O 0.0350(4) 0.1191(4) 0.5525(3) 0.0262(9) Uani 1 1 d DU . .
O2 O 0.2071(9) 0.2564(9) 0.7347(8) 0.034(2) Uani 0.50 1 d PDU . 1
O3 O 0.0799(10) -0.2404(9) 0.5184(9) 0.032(2) Uani 0.50 1 d PDU . 1
O5 O 0.1937(10) 0.0286(10) 0.6692(8) 0.038(2) Uani 0.50 1 d PDU B 2
H5A H 0.2531 0.0174 0.7119 0.056 Uiso 0.50 1 d PRD B 2
H5B H 0.1526 -0.0429 0.6246 0.056 Uiso 0.50 1 d PRD B 2
C1 C 0.2137(6) 0.2206(6) 0.4637(5) 0.0250(12) Uani 1 1 d U . .
C2 C 0.2878(6) 0.3367(6) 0.5220(6) 0.0275(13) Uani 1 1 d U B .
C3 C 0.2797(6) 0.4398(6) 0.5100(6) 0.0299(13) Uani 1 1 d U . .
H3 H 0.2146 0.4444 0.4610 0.036 Uiso 1 1 calc R B .
C4 C 0.3711(7) 0.5348(6) 0.5728(6) 0.0358(15) Uani 1 1 d U B .
H4 H 0.3672 0.6045 0.5664 0.043 Uiso 1 1 calc R . .
C5 C 0.4700(7) 0.5277(7) 0.6464(7) 0.0393(17) Uani 1 1 d U . .
H5 H 0.5301 0.5932 0.6884 0.047 Uiso 1 1 calc R B .
C6 C 0.4797(7) 0.4249(6) 0.6575(6) 0.0370(16) Uani 1 1 d U B .
H6 H 0.5459 0.4198 0.7051 0.044 Uiso 1 1 calc R . .
C7 C 0.3870(6) 0.3296(6) 0.5951(6) 0.0291(13) Uani 1 1 d U . .
C8 C 0.3689(6) 0.2079(6) 0.5797(5) 0.0273(13) Uani 1 1 d U B .
C9 C 0.4424(6) 0.0507(6) 0.6056(5) 0.0269(13) Uani 1 1 d U . .
C10 C 0.5373(6) 0.0041(6) 0.6548(5) 0.0284(13) Uani 1 1 d U B .
C11 C 0.6463(6) 0.0583(7) 0.7332(6) 0.0315(14) Uani 1 1 d U . .
H11 H 0.6728 0.1395 0.7633 0.038 Uiso 1 1 calc R B .
C12 C 0.7137(6) -0.0146(7) 0.7643(6) 0.0330(15) Uani 1 1 d U B .
H12 H 0.7857 0.0193 0.8181 0.040 Uiso 1 1 calc R . .
C13 C 0.6769(6) -0.1349(6) 0.7177(6) 0.0305(14) Uani 1 1 d U . .
H13 H 0.7243 -0.1803 0.7410 0.037 Uiso 1 1 calc R B .
C14 C 0.5704(6) -0.1908(6) 0.6365(5) 0.0273(13) Uani 1 1 d U B .
H14 H 0.5467 -0.2727 0.6037 0.033 Uiso 1 1 calc R . .
C15 C 0.5004(6) -0.1183(6) 0.6065(5) 0.0260(13) Uani 1 1 d U . .
C16 C 0.3855(6) -0.1449(6) 0.5266(5) 0.0244(12) Uani 1 1 d U B .
C17 C 0.2319(6) -0.2815(6) 0.3770(5) 0.0246(12) Uani 1 1 d U . .
C18 C 0.1818(6) -0.4021(6) 0.2935(5) 0.0268(13) Uani 1 1 d U B .
C19 C 0.2106(6) -0.5117(6) 0.2787(6) 0.0301(14) Uani 1 1 d U . .
H19 H 0.2740 -0.5178 0.3282 0.036 Uiso 1 1 calc R B .
C20 C 0.1422(7) -0.6119(6) 0.1881(6) 0.0367(16) Uani 1 1 d U B .
H20 H 0.1595 -0.6861 0.1776 0.044 Uiso 1 1 calc R . .
C21 C 0.0476(7) -0.6034(7) 0.1120(6) 0.0376(16) Uani 1 1 d U . .
H21 H 0.0031 -0.6716 0.0517 0.045 Uiso 1 1 calc R B .
C22 C 0.0201(6) -0.4920(6) 0.1268(5) 0.0319(14) Uani 1 1 d U B .
H22 H -0.0419 -0.4850 0.0766 0.038 Uiso 1 1 calc R . .
C23 C 0.0874(6) -0.3933(6) 0.2176(5) 0.0276(13) Uani 1 1 d U . .
C24 C 0.0826(6) -0.2665(6) 0.2573(5) 0.0244(12) Uani 1 1 d U B .
C25 C 0.0094(6) -0.1112(6) 0.2307(5) 0.0262(12) Uani 1 1 d U . .
C26 C -0.0609(6) -0.0672(6) 0.1584(5) 0.0296(13) Uani 1 1 d U B .
C27 C -0.1420(7) -0.1242(7) 0.0572(6) 0.0406(17) Uani 1 1 d U . .
H27 H -0.1624 -0.2065 0.0206 0.049 Uiso 1 1 calc R B .
C28 C -0.1923(9) -0.0530(8) 0.0120(7) 0.052(2) Uani 1 1 d U B .
H28 H -0.2506 -0.0887 -0.0542 0.063 Uiso 1 1 calc R . .
C29 C -0.1592(9) 0.0641(8) 0.0608(6) 0.051(2) Uani 1 1 d U . .
H29 H -0.1945 0.1069 0.0266 0.061 Uiso 1 1 calc R B .
C30 C -0.0715(7) 0.1277(7) 0.1639(6) 0.0365(15) Uani 1 1 d U B .
H30 H -0.0464 0.2093 0.1966 0.044 Uiso 1 1 calc R . .
C31 C -0.0271(6) 0.0562(6) 0.2110(5) 0.0296(13) Uani 1 1 d U . .
C32 C 0.0616(6) 0.0855(6) 0.3149(5) 0.0251(12) Uani 1 1 d U B .
C33 C -0.3011(8) -0.0304(7) 0.2541(7) 0.025(2) Uani 0.50 1 d PGDU C 1
C34 C -0.2681(7) 0.0923(7) 0.3033(6) 0.035(2) Uani 0.50 1 d PGDU C 1
C35 C -0.3314(9) 0.1585(6) 0.2600(7) 0.045(3) Uani 0.50 1 d PGU C 1
H35 H -0.3093 0.2406 0.2929 0.054 Uiso 0.50 1 calc PR C 1
C36 C -0.4277(9) 0.1021(9) 0.1676(8) 0.058(3) Uani 0.50 1 d PGU C 1
H36 H -0.4701 0.1464 0.1387 0.069 Uiso 0.50 1 calc PR C 1
C37 C -0.4607(8) -0.0206(9) 0.1184(7) 0.052(3) Uani 0.50 1 d PGU C 1
H37 H -0.5251 -0.0583 0.0566 0.062 Uiso 0.50 1 calc PR C 1
C38 C -0.3974(8) -0.0868(7) 0.1617(7) 0.046(3) Uani 0.50 1 d PGU C 1
H38 H -0.4195 -0.1689 0.1287 0.055 Uiso 0.50 1 calc PR C 1
C39 C -0.1115(13) 0.2453(11) 0.4381(11) 0.032(3) Uani 0.50 1 d PDU D 1
H39 H -0.1297 0.2831 0.3955 0.038 Uiso 0.50 1 calc PR D 1
C40 C -0.0187(8) 0.3020(7) 0.5371(7) 0.025(2) Uani 0.50 1 d PGDU . 1
C41 C 0.0490(9) 0.2476(5) 0.5914(8) 0.025(3) Uani 0.50 1 d PGDU . 1
C42 C 0.1402(9) 0.3158(8) 0.6858(7) 0.031(3) Uani 0.50 1 d PGDU . 1
C43 C 0.1637(9) 0.4382(7) 0.7259(7) 0.036(3) Uani 0.50 1 d PGU . 1
H43 H 0.2247 0.4838 0.7891 0.043 Uiso 0.50 1 calc PR . 1
C44 C 0.0960(10) 0.4926(5) 0.6717(9) 0.038(3) Uani 0.50 1 d PGU . 1
H44 H 0.1117 0.5746 0.6986 0.046 Uiso 0.50 1 calc PR . 1
C45 C 0.0048(9) 0.4245(8) 0.5773(8) 0.034(3) Uani 0.50 1 d PGU . 1
H45 H -0.0406 0.4608 0.5410 0.041 Uiso 0.50 1 calc PR . 1
C46 C 0.288(2) 0.3273(19) 0.8386(13) 0.079(6) Uani 0.50 1 d PDU E 1
H46A H 0.3179 0.2773 0.8699 0.118 Uiso 0.50 1 calc PR E 1
H46B H 0.2496 0.3817 0.8812 0.118 Uiso 0.50 1 calc PR E 1
H46C H 0.3504 0.3709 0.8351 0.118 Uiso 0.50 1 calc PR E 1
C47 C -0.2440(13) -0.2154(10) 0.2497(10) 0.029(2) Uani 0.50 1 d PDU F 1
H47 H -0.2882 -0.2545 0.1779 0.034 Uiso 0.50 1 calc PR F 1
C48 C -0.1757(8) -0.2808(7) 0.3001(7) 0.025(3) Uani 0.50 1 d PGDU . 1
C49 C -0.0786(8) -0.2294(6) 0.3922(7) 0.022(2) Uani 0.50 1 d PGU . 1
C50 C -0.0172(8) -0.3004(8) 0.4303(7) 0.025(3) Uani 0.50 1 d PGU . 1
C51 C -0.0529(9) -0.4229(8) 0.3764(8) 0.030(3) Uani 0.50 1 d PGU . 1
H51 H -0.0118 -0.4704 0.4019 0.036 Uiso 0.50 1 calc PR . 1
C52 C -0.1500(9) -0.4743(6) 0.2843(8) 0.034(3) Uani 0.50 1 d PGU . 1
H52 H -0.1739 -0.5562 0.2483 0.041 Uiso 0.50 1 calc PR . 1
C53 C -0.2114(7) -0.4032(8) 0.2462(7) 0.034(3) Uani 0.50 1 d PGU . 1
H53 H -0.2764 -0.4376 0.1846 0.040 Uiso 0.50 1 calc PR . 1
C54 C 0.1257(15) -0.3041(15) 0.5754(13) 0.046(4) Uani 0.50 1 d PDU G 1
H54A H 0.1910 -0.2538 0.6374 0.070 Uiso 0.50 1 calc PR G 1
H54B H 0.1500 -0.3723 0.5310 0.070 Uiso 0.50 1 calc PR G 1
H54C H 0.0670 -0.3292 0.5964 0.070 Uiso 0.50 1 calc PR G 1
C55 C 0.6049(11) 0.3422(12) 0.9031(11) 0.133(5) Uani 1 1 d DU . .
H55 H 0.5650 0.2729 0.8345 0.200 Uiso 1 1 d R . .
C56 C -0.5059(12) 0.1873(13) 0.1420(15) 0.122(6) Uani 0.50 1 d PDU A 2
H56 H -0.5243 0.2123 0.2071 0.182 Uiso 0.50 1 d PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
O5 Dy1 O1 90.6(3) . 2_556
O5 Dy1 O1 73.5(3) . .
O1 Dy1 O1 69.83(17) 2_556 .
O5 Dy1 N1 101.4(3) . .
O1 Dy1 N1 145.17(17) 2_556 .
O1 Dy1 N1 82.31(17) . .
O5 Dy1 N7 160.6(3) . .
O1 Dy1 N7 85.59(17) 2_556 .
O1 Dy1 N7 87.41(17) . .
N1 Dy1 N7 72.30(19) . .
O5 Dy1 N5 126.7(3) . .
O1 Dy1 N5 84.68(17) 2_556 .
O1 Dy1 N5 148.43(17) . .
N1 Dy1 N5 112.21(19) . .
N7 Dy1 N5 71.89(18) . .
O5 Dy1 N3 82.1(3) . .
O1 Dy1 N3 142.96(17) 2_556 .
O1 Dy1 N3 139.80(17) . .
N1 Dy1 N3 71.63(18) . .
N7 Dy1 N3 111.96(18) . .
N5 Dy1 N3 71.45(19) . .
O5 Dy1 N10 44.2(4) . 2_556
O1 Dy1 N10 74.3(2) 2_556 2_556
O1 Dy1 N10 105.7(3) . 2_556
N1 Dy1 N10 135.3(2) . 2_556
N7 Dy1 N10 149.9(2) . 2_556
N5 Dy1 N10 84.0(3) . 2_556
N3 Dy1 N10 75.3(3) . 2_556
O5 Dy1 N9 20.4(3) . 2_556
O1 Dy1 N9 108.3(3) 2_556 2_556
O1 Dy1 N9 71.8(2) . 2_556
N1 Dy1 N9 81.0(3) . 2_556
N7 Dy1 N9 148.2(2) . 2_556
N5 Dy1 N9 136.2(2) . 2_556
N3 Dy1 N9 74.3(3) . 2_556
N10 Dy1 N9 61.4(3) 2_556 2_556
O5 Dy1 Dy1 80.3(3) . 2_556
O1 Dy1 Dy1 35.15(11) 2_556 2_556
O1 Dy1 Dy1 34.68(10) . 2_556
N1 Dy1 Dy1 114.55(13) . 2_556
N7 Dy1 Dy1 85.74(13) . 2_556
N5 Dy1 Dy1 117.80(13) . 2_556
N3 Dy1 Dy1 162.24(13) . 2_556
N10 Dy1 Dy1 90.1(2) 2_556 2_556
N9 Dy1 Dy1 89.9(3) 2_556 2_556
O5 Dy1 H5B 22.0 . .
O1 Dy1 H5B 73.6 2_556 .
O1 Dy1 H5B 81.1 . .
N1 Dy1 H5B 123.3 . .
N7 Dy1 H5B 158.7 . .
N5 Dy1 H5B 110.0 . .
N3 Dy1 H5B 88.1 . .
N10 Dy1 H5B 26.4 2_556 .
N9 Dy1 H5B 42.2 2_556 .
Dy1 Dy1 H5B 74.6 2_556 .
C55 Cl3 Cl3 138.3(10) . 2_667
C56 Cl6 Cl6 114.8(13) . 2_455
C1 N1 C8 107.5(5) . .
C1 N1 Dy1 123.7(4) . .
C8 N1 Dy1 125.0(4) . .
C9 N2 C8 123.2(6) . .
C9 N3 C16 108.0(5) . .
C9 N3 Dy1 123.8(4) . .
C16 N3 Dy1 121.5(4) . .
C17 N4 C16 123.1(6) . .
C24 N5 C17 107.9(5) . .
C24 N5 Dy1 123.9(4) . .
C17 N5 Dy1 122.6(4) . .
C25 N6 C24 122.6(6) . .
C32 N7 C25 109.0(5) . .
C32 N7 Dy1 123.5(4) . .
C25 N7 Dy1 124.5(4) . .
C32 N8 C1 123.0(6) . .
C47 N9 C33 118.7(10) . .
C47 N9 Dy1 124.3(7) . 2_556
C33 N9 Dy1 117.0(6) . 2_556
C39 N10 C34 113.0(9) . .
C34 N10 O3 139.2(9) . 2_556
C39 N10 Dy1 124.9(8) . 2_556
C34 N10 Dy1 121.9(6) . 2_556
O3 N10 Dy1 98.8(6) 2_556 2_556
C49 O1 Dy1 129.1(18) 2_556 2_556
C41 O1 Dy1 115.6(5) . 2_556
C49 O1 Dy1 120.5(18) 2_556 .
C41 O1 Dy1 133.0(5) . .
Dy1 O1 Dy1 110.17(17) 2_556 .
C48 O2 C47 157(2) 2_556 2_556
C47 O2 C42 168.2(17) 2_556 .
C48 O2 C46 123.6(16) 2_556 .
C47 O2 C46 73.0(15) 2_556 .
C42 O2 C46 116.6(12) . .
C47 O2 C53 143(2) 2_556 2_556
C40 O3 C54 97.3(12) 2_556 .
C50 O3 C54 115.6(11) . .
C40 O3 N10 171.3(13) 2_556 2_556
C50 O3 N10 153.6(10) . 2_556
C54 O3 N10 90.8(11) . 2_556
C54 O3 C41 142.1(12) . 2_556
N10 O3 C41 126.5(8) 2_556 2_556
H5A O5 H5B 104.7 . .
N8 C1 N1 128.3(6) . .
N8 C1 C2 121.7(6) . .
N1 C1 C2 109.8(6) . .
C3 C2 C7 120.7(6) . .
C3 C2 C1 131.8(7) . .
C7 C2 C1 107.2(6) . .
C4 C3 C2 118.2(7) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C5 120.9(6) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 121.2(7) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 117.9(7) . .
C5 C6 H6 121.1 . .
C7 C6 H6 121.1 . .
C6 C7 C2 121.0(6) . .
C6 C7 C8 133.4(7) . .
C2 C7 C8 105.4(6) . .
N2 C8 N1 127.2(6) . .
N2 C8 C7 122.7(6) . .
N1 C8 C7 110.0(6) . .
N2 C9 N3 127.9(6) . .
N2 C9 C10 122.4(6) . .
N3 C9 C10 109.7(6) . .
C15 C10 C11 121.1(6) . .
C15 C10 C9 106.2(6) . .
C11 C10 C9 132.7(7) . .
C10 C11 C12 117.1(7) . .
C10 C11 H11 121.5 . .
C12 C11 H11 121.5 . .
C13 C12 C11 121.8(7) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C14 121.7(6) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C13 C14 C15 117.0(6) . .
C13 C14 H14 121.5 . .
C15 C14 H14 121.5 . .
C10 C15 C14 121.2(6) . .
C10 C15 C16 106.7(6) . .
C14 C15 C16 132.1(6) . .
N4 C16 N3 128.1(6) . .
N4 C16 C15 122.6(6) . .
N3 C16 C15 109.3(6) . .
N4 C17 N5 127.5(6) . .
N4 C17 C18 122.5(6) . .
N5 C17 C18 109.9(5) . .
C19 C18 C23 120.6(6) . .
C19 C18 C17 133.1(6) . .
C23 C18 C17 106.2(6) . .
C18 C19 C20 118.2(7) . .
C18 C19 H19 120.9 . .
C20 C19 H19 120.9 . .
C19 C20 C21 121.3(7) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C20 C21 C22 120.1(7) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 118.2(7) . .
C23 C22 H22 120.9 . .
C21 C22 H22 120.9 . .
C22 C23 C18 121.6(6) . .
C22 C23 C24 132.1(6) . .
C18 C23 C24 106.3(6) . .
N6 C24 N5 128.2(6) . .
N6 C24 C23 122.2(6) . .
N5 C24 C23 109.5(6) . .
N6 C25 N7 129.2(6) . .
N6 C25 C26 121.7(6) . .
N7 C25 C26 109.0(6) . .
C27 C26 C31 121.0(7) . .
C27 C26 C25 132.6(7) . .
C31 C26 C25 106.3(6) . .
C26 C27 C28 117.1(8) . .
C26 C27 H27 121.4 . .
C28 C27 H27 121.4 . .
C29 C28 C27 122.0(8) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
C28 C29 C30 123.2(7) . .
C28 C29 H29 118.4 . .
C30 C29 H29 118.4 . .
C31 C30 C29 114.2(7) . .
C31 C30 H30 122.9 . .
C29 C30 H30 122.9 . .
C26 C31 C30 122.2(7) . .
C26 C31 C32 106.2(6) . .
C30 C31 C32 131.5(7) . .
N8 C32 N7 129.0(6) . .
N8 C32 C31 121.5(6) . .
N7 C32 C31 109.4(6) . .
C34 C33 C38 120.0 . .
C34 C33 N9 118.1(7) . .
C38 C33 N9 121.4(7) . .
C35 C34 C33 120.0 . .
C35 C34 N10 128.8(7) . .
C33 C34 N10 110.7(7) . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C33 120.0 . .
C37 C38 H38 120.0 . .
C33 C38 H38 120.0 . .
N10 C39 C40 121.3(12) . .
N10 C39 H39 119.3 . .
C40 C39 H39 119.3 . .
C41 C40 C45 120.0 . .
C41 C40 C39 127.0(8) . .
C45 C40 C39 112.9(8) . .
C41 C40 C54 154.5(8) . 2_556
C45 C40 C49 119.4(4) . 2_556
C39 C40 C49 127.4(9) . 2_556
C54 C40 C49 154.3(10) 2_556 2_556
C49 C41 C50 160(5) 2_556 2_556
C50 C41 C42 105.3(17) 2_556 .
C49 C41 C40 169(6) 2_556 .
C42 C41 C40 120.0 . .
C50 C41 O1 138.5(18) 2_556 .
C42 C41 O1 116.0(6) . .
C40 C41 O1 123.9(6) . .
C50 C41 C48 126.0(19) 2_556 2_556
C40 C41 C48 140.6(4) . 2_556
C49 C41 O3 152(2) 2_556 2_556
C42 C41 O3 148.9(5) . 2_556
O1 C41 O3 95.0(5) . 2_556
C48 C41 O3 169.9(6) 2_556 2_556
O2 C42 C41 117.5(7) . .
O2 C42 C43 122.5(7) . .
C41 C42 C43 120.0 . .
O2 C42 C50 145.8(8) . 2_556
O2 C42 C52 133.2(15) . 2_556
C41 C42 C52 109.2(14) . 2_556
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C40 120.0 . .
C44 C45 H45 120.0 . .
C40 C45 H45 120.0 . .
O2 C46 H46A 109.5 . .
O2 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O2 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N9 C47 C48 120.6(10) . .
N9 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C42 C48 O2 156(5) 2_556 2_556
O2 C48 C49 130.7(12) 2_556 .
O2 C48 C53 107.7(12) 2_556 .
C49 C48 C53 120.0 . .
C42 C48 C47 168(5) 2_556 .
C49 C48 C47 124.8(8) . .
C53 C48 C47 115.1(8) . .
O2 C48 C41 141.7(15) 2_556 2_556
C53 C48 C41 107.7(4) . 2_556
C47 C48 C41 136.9(9) . 2_556
O2 C48 C43 131.4(18) 2_556 2_556
C47 C48 C43 139.9(14) . 2_556
C42 C48 C46 125(3) 2_556 2_556
C49 C48 C46 164.5(10) . 2_556
C41 C48 C46 165(2) 2_556 2_556
C43 C48 C46 93.8(15) 2_556 2_556
C41 C49 C42 101.2(16) 2_556 2_556
C41 C49 O1 102(2) 2_556 2_556
C42 C49 O1 155(2) 2_556 2_556
C42 C49 C50 90.9(17) 2_556 .
O1 C49 C50 113.6(7) 2_556 .
C41 C49 C48 131(2) 2_556 .
O1 C49 C48 126.4(7) 2_556 .
C50 C49 C48 120.0 . .
C42 C49 C40 100.3(19) 2_556 2_556
O1 C49 C40 104.3(6) 2_556 2_556
C48 C49 C40 129.3(4) . 2_556
O3 C50 C51 125.2(7) . .
O3 C50 C49 114.7(7) . .
C51 C50 C49 120.0 . .
C49 C50 C45 149.6(18) . 2_556
O3 C50 C42 154.5(10) . 2_556
C45 C50 C42 109.4(15) 2_556 2_556
C51 C50 C39 113.8(7) . 2_556
C49 C50 C39 126.0(7) . 2_556
C42 C50 C39 166.5(8) 2_556 2_556
C50 C51 C52 120.0 . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C48 120.0 . .
C52 C53 H53 120.0 . .
C48 C53 H53 120.0 . .
O3 C54 H54A 109.5 . .
O3 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O3 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
Cl1 C55 Cl3 108.6(8) . .
Cl1 C55 Cl2 108.0(8) . .
Cl3 C55 Cl2 109.3(8) . .
Cl1 C55 H55 110.1 . .
Cl3 C55 H55 110.5 . .
Cl2 C55 H55 110.3 . .
Cl4 C56 Cl6 103.6(9) . .
Cl4 C56 Cl5 109.2(9) . .
Cl6 C56 Cl5 117.1(11) . .
Cl4 C56 H56 107.9 . .
Cl6 C56 H56 111.0 . .
Cl5 C56 H56 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O5 2.340(10) .
Dy1 O1 2.348(4) 2_556
Dy1 O1 2.376(5) .
Dy1 N1 2.379(6) .
Dy1 N7 2.394(5) .
Dy1 N5 2.394(5) .
Dy1 N3 2.398(6) .
Dy1 N10 2.509(10) 2_556
Dy1 N9 2.541(11) 2_556
Dy1 H5B 2.1323 .
Cl1 C55 1.718(9) .
Cl2 C55 1.757(9) .
Cl3 C55 1.734(9) .
Cl3 Cl3 1.985(19) 2_667
Cl4 C56 1.708(10) .
Cl5 C56 1.739(9) .
Cl6 C56 1.721(9) .
Cl6 Cl6 2.29(3) 2_455
N1 C1 1.372(8) .
N1 C8 1.383(9) .
N2 C9 1.331(9) .
N2 C8 1.340(9) .
N3 C9 1.369(9) .
N3 C16 1.377(8) .
N4 C17 1.329(9) .
N4 C16 1.337(9) .
N5 C24 1.369(8) .
N5 C17 1.379(8) .
N6 C25 1.317(9) .
N6 C24 1.339(9) .
N7 C32 1.368(8) .
N7 C25 1.368(9) .
N8 C32 1.321(9) .
N8 C1 1.325(9) .
N9 C47 1.408(9) .
N9 C33 1.445(8) .
N9 Dy1 2.541(10) 2_556
N10 C39 1.410(9) .
N10 C34 1.432(8) .
N10 O3 1.529(15) 2_556
N10 Dy1 2.509(10) 2_556
O1 C49 1.275(8) 2_556
O1 C41 1.464(6) .
O1 Dy1 2.348(4) 2_556
O2 C48 0.734(9) 2_556
O2 C47 0.765(12) 2_556
O2 C42 1.388(8) .
O2 C46 1.420(9) .
O2 C53 1.76(3) 2_556
O3 C40 0.947(13) 2_556
O3 C50 1.368(13) .
O3 C54 1.421(7) .
O3 N10 1.529(15) 2_556
O3 C41 1.87(4) 2_556
O5 H5A 0.8740 .
O5 H5B 0.8791 .
C1 C2 1.448(10) .
C2 C3 1.399(9) .
C2 C7 1.406(10) .
C3 C4 1.381(10) .
C3 H3 0.9300 .
C4 C5 1.407(11) .
C4 H4 0.9300 .
C5 C6 1.389(11) .
C5 H5 0.9300 .
C6 C7 1.392(10) .
C6 H6 0.9300 .
C7 C8 1.460(9) .
C9 C10 1.466(9) .
C10 C15 1.393(10) .
C10 C11 1.395(10) .
C11 C12 1.395(10) .
C11 H11 0.9300 .
C12 C13 1.371(11) .
C12 H12 0.9300 .
C13 C14 1.391(10) .
C13 H13 0.9300 .
C14 C15 1.401(9) .
C14 H14 0.9300 .
C15 C16 1.463(9) .
C17 C18 1.457(9) .
C18 C19 1.388(9) .
C18 C23 1.401(9) .
C19 C20 1.389(10) .
C19 H19 0.9300 .
C20 C21 1.404(11) .
C20 H20 0.9300 .
C21 C22 1.405(10) .
C21 H21 0.9300 .
C22 C23 1.376(10) .
C22 H22 0.9300 .
C23 C24 1.469(9) .
C25 C26 1.484(9) .
C26 C27 1.381(10) .
C26 C31 1.397(10) .
C27 C28 1.400(11) .
C27 H27 0.9300 .
C28 C29 1.328(13) .
C28 H28 0.9300 .
C29 C30 1.435(11) .
C29 H29 0.9300 .
C30 C31 1.399(10) .
C30 H30 0.9300 .
C31 C32 1.479(9) .
C33 C34 1.3900 .
C33 C38 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.422(13) .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 C45 1.3900 .
C40 C54 1.804(15) 2_556
C40 C49 1.88(3) 2_556
C41 C49 0.50(3) 2_556
C41 C50 0.91(3) 2_556
C41 C42 1.3900 .
C41 C48 1.755(11) 2_556
C41 O3 1.871(14) 2_556
C42 C43 1.3900 .
C42 C50 1.85(4) 2_556
C42 C52 1.86(2) 2_556
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.468(12) .
C47 H47 0.9300 .
C48 C42 0.69(4) 2_556
C48 O2 0.734(9) 2_556
C48 C49 1.3900 .
C48 C53 1.3900 .
C48 C41 1.75(4) 2_556
C48 C43 1.89(2) 2_556
C48 C46 1.925(15) 2_556
C49 C41 0.50(3) 2_556
C49 C42 1.21(2) 2_556
C49 O1 1.275(8) 2_556
C49 C50 1.3900 .
C49 C40 1.880(11) 2_556
C50 C51 1.3900 .
C50 C45 1.546(16) 2_556
C50 C42 1.85(4) 2_556
C50 C39 1.930(15) 2_556
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55 0.9800 .
C56 H56 0.9800 .
