#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033609.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_7033609
loop_
_publ_author_name
'Luan, Fang'
'Yan, Pengfei'
'Zhu, Jing'
'Liu, Tianqi'
'Zou, Xiaoyan'
'Li, Guangming'
_publ_section_title
;
 A salen-type Dy4 single-molecule magnet with an enhanced energy barrier
 and its analogues.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4046
_journal_page_last               4053
_journal_paper_doi               10.1039/c4dt02607a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
' C88 H100 Dy4 N10 O24, 2(N O3), 0.66(O4), 0.66(O2)  '
_chemical_formula_sum            'C88 H100 Dy4 N12 O33.96'
_chemical_formula_weight         2519.17
_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
_audit_update_record
;
2014-10-08 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.061(5)
_cell_angle_beta                 104.181(4)
_cell_angle_gamma                107.967(5)
_cell_formula_units_Z            1
_cell_length_a                   14.4293(7)
_cell_length_b                   14.5421(9)
_cell_length_c                   14.7018(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2508.8(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    3.030
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1247.7
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0351
_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)+(0.0343P)²+3.6472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                6938
_reflns_number_total             8834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02607a2.cif
_cod_data_source_block           69-1
_cod_depositor_comments
'Adding full bibliography for 7033609--7033612.cif.'
_cod_original_sg_symbol_Hall     ' -P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C88 H100 Dy4 N12 O33.96  '
_cod_database_code               7033609
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
C1 C 0.1052(5) 0.1087(5) 0.2712(5) 0.0351(14) Uani 1 1 d .
C2 C 0.0114(5) 0.0837(5) 0.1877(5) 0.0346(14) Uani 1 1 d .
C3 C -0.0366(5) -0.0145(5) 0.0952(5) 0.0438(16) Uani 1 1 d .
H3 H -0.0996 -0.0316 0.0427 0.053 Uiso 1 1 calc R
C4 C 0.0078(6) -0.0885(6) 0.0792(5) 0.0478(17) Uani 1 1 d .
H4 H -0.0242 -0.1533 0.0155 0.057 Uiso 1 1 calc R
C5 C 0.0979(5) -0.0656(5) 0.1570(6) 0.0438(17) Uani 1 1 d .
H5 H 0.1275 -0.1150 0.1462 0.053 Uiso 1 1 calc R
C6 C 0.1471(5) 0.0324(5) 0.2544(5) 0.0370(15) Uani 1 1 d .
C7 C 0.2396(5) 0.0510(5) 0.3360(6) 0.0418(16) Uani 1 1 d .
H7 H 0.2635 -0.0030 0.3235 0.050 Uiso 1 1 calc R
C8 C 0.3856(5) 0.1643(5) 0.5145(5) 0.0401(16) Uani 1 1 d .
H8 H 0.3707 0.1026 0.5303 0.048 Uiso 1 1 calc R
C9 C 0.4818(5) 0.1812(7) 0.4850(6) 0.060(2) Uani 1 1 d .
H9A H 0.4676 0.1145 0.4247 0.072 Uiso 1 1 calc R
H9B H 0.4949 0.2392 0.4650 0.072 Uiso 1 1 calc R
C10 C 0.5782(6) 0.2113(8) 0.5784(7) 0.071(2) Uani 1 1 d .
H10A H 0.5670 0.1504 0.5941 0.085 Uiso 1 1 calc R
H10B H 0.6395 0.2247 0.5600 0.085 Uiso 1 1 calc R
C11 C 0.6001(6) 0.3117(8) 0.6755(7) 0.073(2) Uani 1 1 d .
H11A H 0.6180 0.3741 0.6619 0.087 Uiso 1 1 calc R
H11B H 0.6608 0.3269 0.7346 0.087 Uiso 1 1 calc R
C12 C 0.5053(5) 0.2971(7) 0.7051(6) 0.0564(19) Uani 1 1 d .
H12A H 0.5208 0.3648 0.7651 0.068 Uiso 1 1 calc R
H12B H 0.4923 0.2402 0.7265 0.068 Uiso 1 1 calc R
C13 C 0.4062(5) 0.2664(6) 0.6125(5) 0.0421(16) Uani 1 1 d .
H13 H 0.4160 0.3275 0.5960 0.050 Uiso 1 1 calc R
C14 C 0.2605(5) 0.2968(5) 0.6338(5) 0.0365(15) Uani 1 1 d .
H14 H 0.2813 0.3486 0.6108 0.044 Uiso 1 1 calc R
C15 C 0.1685(5) 0.2813(5) 0.6633(5) 0.0346(14) Uani 1 1 d .
C16 C 0.1510(5) 0.2221(5) 0.7198(5) 0.0440(17) Uani 1 1 d .
H16 H 0.1972 0.1928 0.7376 0.053 Uiso 1 1 calc R
C17 C 0.0665(5) 0.2073(6) 0.7489(6) 0.0483(18) Uani 1 1 d .
H17 H 0.0550 0.1667 0.7849 0.058 Uiso 1 1 calc R
C18 C -0.0028(5) 0.2525(5) 0.7250(5) 0.0429(16) Uani 1 1 d .
H18 H -0.0595 0.2432 0.7457 0.051 Uiso 1 1 calc R
C19 C 0.0148(5) 0.3110(5) 0.6704(5) 0.0337(14) Uani 1 1 d .
C20 C 0.0987(5) 0.3242(5) 0.6358(5) 0.0307(13) Uani 1 1 d .
C21 C -0.1229(5) 0.1402(6) 0.1360(5) 0.0456(17) Uani 1 1 d .
H21A H -0.1193 0.1247 0.0681 0.068 Uiso 1 1 calc R
H21B H -0.1381 0.2024 0.1604 0.068 Uiso 1 1 calc R
H21C H -0.1783 0.0778 0.1293 0.068 Uiso 1 1 calc R
C22 C -0.1451(5) 0.3358(6) 0.6566(7) 0.056(2) Uani 1 1 d .
H22A H -0.1859 0.2576 0.6172 0.084 Uiso 1 1 calc R
H22B H -0.1832 0.3699 0.6287 0.084 Uiso 1 1 calc R
H22C H -0.1335 0.3600 0.7302 0.084 Uiso 1 1 calc R
C23 C 0.0519(5) 0.3885(5) 0.1939(5) 0.0326(14) Uani 1 1 d .
C24 C -0.0098(5) 0.3940(5) 0.1081(5) 0.0386(15) Uani 1 1 d .
C25 C 0.0243(5) 0.3903(5) 0.0259(5) 0.0448(17) Uani 1 1 d .
H25 H -0.0177 0.3912 -0.0326 0.054 Uiso 1 1 calc R
C26 C 0.1169(6) 0.3854(6) 0.0302(6) 0.0513(19) Uani 1 1 d .
H26 H 0.1403 0.3881 -0.0228 0.062 Uiso 1 1 calc R
C27 C 0.1779(5) 0.3764(6) 0.1128(5) 0.0470(17) Uani 1 1 d .
H27 H 0.2408 0.3711 0.1142 0.056 Uiso 1 1 calc R
C28 C 0.1444(5) 0.3754(5) 0.1930(5) 0.0372(15) Uani 1 1 d .
C29 C -0.1144(5) 0.3917(5) 0.0937(5) 0.0412(16) Uani 1 1 d .
H29 H -0.1584 0.3725 0.0254 0.049 Uiso 1 1 calc R
C30 C -0.2669(5) 0.3881(6) 0.1248(5) 0.0428(16) Uani 1 1 d .
H30 H -0.3049 0.3103 0.0723 0.051 Uiso 1 1 calc R
C31 C -0.2972(5) 0.4489(6) 0.0675(6) 0.0545(19) Uani 1 1 d .
H31A H -0.2780 0.4321 0.0067 0.065 Uiso 1 1 calc R
H31B H -0.2573 0.5271 0.1149 0.065 Uiso 1 1 calc R
C32 C -0.4149(6) 0.4189(7) 0.0299(6) 0.069(2) Uani 1 1 d .
H32A H -0.4281 0.4689 0.0049 0.083 Uiso 1 1 calc R
H32B H -0.4536 0.3456 -0.0299 0.083 Uiso 1 1 calc R
C33 C -0.4570(6) 0.4229(7) 0.1142(7) 0.066(2) Uani 1 1 d .
H33A H -0.5340 0.3906 0.0815 0.079 Uiso 1 1 calc R
H33B H -0.4320 0.4990 0.1652 0.079 Uiso 1 1 calc R
C34 C -0.4241(5) 0.3633(6) 0.1739(6) 0.0533(19) Uani 1 1 d .
H34A H -0.4440 0.3789 0.2342 0.064 Uiso 1 1 calc R
H34B H -0.4610 0.2848 0.1271 0.064 Uiso 1 1 calc R
C35 C -0.3058(5) 0.3997(6) 0.2121(6) 0.0435(16) Uani 1 1 d .
H35 H -0.2736 0.4787 0.2600 0.052 Uiso 1 1 calc R
C36 C -0.3131(5) 0.2699(5) 0.2791(5) 0.0418(16) Uani 1 1 d .
H36 H -0.3865 0.2439 0.2479 0.050 Uiso 1 1 calc R
C37 C -0.2746(5) 0.2103(5) 0.3278(5) 0.0385(15) Uani 1 1 d .
C38 C -0.3510(5) 0.1244(6) 0.3299(6) 0.057(2) Uani 1 1 d .
H38 H -0.4211 0.1145 0.3089 0.068 Uiso 1 1 calc R
C39 C -0.3260(6) 0.0559(7) 0.3612(7) 0.065(2) Uani 1 1 d .
H39 H -0.3781 0.0015 0.3640 0.079 Uiso 1 1 calc R
C40 C -0.2234(5) 0.0659(6) 0.3894(6) 0.0538(19) Uani 1 1 d .
H40 H -0.2068 0.0173 0.4095 0.065 Uiso 1 1 calc R
C41 C -0.1463(5) 0.1476(5) 0.3875(5) 0.0378(15) Uani 1 1 d .
C42 C -0.1690(5) 0.2248(5) 0.3605(5) 0.0325(14) Uani 1 1 d .
C43 C 0.2914(6) 0.3513(7) 0.2850(7) 0.064(2) Uani 1 1 d .
H43A H 0.2786 0.2898 0.2213 0.097 Uiso 1 1 calc R
H43B H 0.3165 0.3403 0.3452 0.097 Uiso 1 1 calc R
H43C H 0.3439 0.4169 0.2936 0.097 Uiso 1 1 calc R
C44 C -0.0181(5) 0.0820(5) 0.4302(6) 0.0488(18) Uani 1 1 d .
H44A H -0.0296 0.0823 0.4919 0.073 Uiso 1 1 calc R
H44B H 0.0548 0.0982 0.4422 0.073 Uiso 1 1 calc R
H44C H -0.0634 0.0111 0.3698 0.073 Uiso 1 1 calc R
Dy1 Dy 0.08547(2) 0.32984(2) 0.39760(2) 0.02950(9) Uani 1 1 d .
Dy2 Dy -0.06759(2) 0.46914(2) 0.35867(2) 0.02580(9) Uani 1 1 d .
N1 N 0.3124(4) 0.2406(4) 0.6393(4) 0.0422(13) Uani 1 1 d .
N2 N 0.2909(4) 0.1392(4) 0.4258(4) 0.0391(13) Uani 1 1 d D
H21 H 0.2548 0.1810 0.4309 0.047 Uiso 1 1 d RD
N3 N -0.1522(4) 0.4133(4) 0.1652(4) 0.0374(12) Uani 1 1 d .
N4 N -0.2574(4) 0.3536(4) 0.2745(4) 0.0341(12) Uani 1 1 d .
N5 N 0.3366(4) 0.5326(5) 0.5223(5) 0.0471(14) Uani 1 1 d .
N6 N 0.6811(9) 0.1561(10) 0.8116(10) 0.128(4) Uani 1 1 d .
O1 O 0.1477(3) 0.2012(3) 0.3602(3) 0.0384(10) Uani 1 1 d .
O2 O -0.0232(3) 0.1637(3) 0.2111(3) 0.0424(11) Uani 1 1 d .
O3 O 0.1085(3) 0.3815(3) 0.5812(3) 0.0303(9) Uani 1 1 d .
O4 O -0.0444(3) 0.3656(3) 0.6474(3) 0.0355(10) Uani 1 1 d .
O5 O 0.0270(3) 0.3926(3) 0.2764(3) 0.0333(9) Uani 1 1 d .
O6 O 0.1935(3) 0.3617(4) 0.2771(4) 0.0477(12) Uani 1 1 d .
O7 O -0.0897(3) 0.3044(3) 0.3633(3) 0.0289(9) Uani 1 1 d .
O8 O -0.0422(3) 0.1634(3) 0.4105(4) 0.0393(10) Uani 1 1 d .
O9 O 0.2719(3) 0.4372(4) 0.5017(4) 0.0421(11) Uani 1 1 d .
O10 O 0.3004(4) 0.5896(4) 0.4948(5) 0.0626(15) Uani 1 1 d .
O11 O 0.4313(4) 0.5647(5) 0.5700(5) 0.089(2) Uani 1 1 d .
O12 O 0.0908(3) 0.5049(3) 0.4848(3) 0.0265(8) Uani 1 1 d D
H121 H 0.1531 0.5483 0.4988 0.032 Uiso 1 1 d RD
O13 O 0.7564(8) 0.2031(9) 0.7995(9) 0.155(4) Uani 1 1 d .
O14 O 0.6581(12) 0.1959(13) 0.8748(11) 0.311(11) Uani 1 1 d .
O15 O 0.6193(8) 0.0657(8) 0.7465(9) 0.192(6) Uani 1 1 d .
O16A O 0.3936(16) 0.0543(18) 0.0776(18) 0.103(6) Uiso 0.33 1 d P
O17A O 0.364(2) 0.095(2) -0.062(2) 0.153(10) Uiso 0.33 1 d P
O16B O 0.314(2) 0.154(2) -0.105(2) 0.149(10) Uiso 0.33 1 d P
O17B O 0.322(3) 0.120(3) 0.094(3) 0.202(14) Uiso 0.33 1 d P
O17C O 0.306(2) 0.164(2) 0.022(3) 0.157(10) Uiso 0.33 1 d P
O16C O 0.364(2) 0.094(2) 0.154(2) 0.135(9) Uiso 0.33 1 d 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'
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 C1 C6 123.1(6) . .
O1 C1 C2 119.1(5) . .
C6 C1 C2 117.8(6) . .
O2 C2 C3 126.3(6) . .
O2 C2 C1 113.6(5) . .
C3 C2 C1 120.1(6) . .
C2 C3 C4 121.1(6) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 119.7(6) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 120.7(6) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C6 C5 120.5(6) . .
C1 C6 C7 120.7(6) . .
C5 C6 C7 118.8(6) . .
N2 C7 C6 122.8(6) . .
N2 C7 H7 118.6 . .
C6 C7 H7 118.6 . .
N2 C8 C9 110.9(5) . .
N2 C8 C13 108.2(5) . .
C9 C8 C13 111.5(6) . .
N2 C8 H8 108.7 . .
C9 C8 H8 108.7 . .
C13 C8 H8 108.7 . .
C10 C9 C8 109.8(6) . .
C10 C9 H9A 109.7 . .
C8 C9 H9A 109.7 . .
C10 C9 H9B 109.7 . .
C8 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C11 C10 C9 111.5(7) . .
C11 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C10 C11 C12 111.7(7) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
C11 C12 C13 111.4(6) . .
C11 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
N1 C13 C12 110.3(5) . .
N1 C13 C8 107.9(5) . .
C12 C13 C8 109.8(5) . .
N1 C13 H13 109.6 . .
C12 C13 H13 109.6 . .
C8 C13 H13 109.6 . .
N1 C14 C15 121.3(5) . .
N1 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C20 C15 C16 119.7(5) . .
C20 C15 C14 120.9(5) . .
C16 C15 C14 119.4(5) . .
C17 C16 C15 120.5(6) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 120.8(6) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 118.6(5) . .
C19 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
C18 C19 O4 124.2(5) . .
C18 C19 C20 121.9(6) . .
O4 C19 C20 113.8(5) . .
O3 C20 C15 124.1(5) . .
O3 C20 C19 117.6(5) . .
C15 C20 C19 118.3(5) . .
O2 C21 H21A 109.5 . .
O2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 C24 123.7(5) . .
O5 C23 C28 117.4(5) . .
C24 C23 C28 118.8(5) . .
C23 C24 C25 119.1(6) . .
C23 C24 C29 123.1(5) . .
C25 C24 C29 117.5(6) . .
C26 C25 C24 121.2(6) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C25 C26 C27 120.8(6) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 119.5(6) . .
C28 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
O6 C28 C27 126.1(6) . .
O6 C28 C23 113.5(5) . .
C27 C28 C23 120.4(6) . .
N3 C29 C24 127.0(6) . .
N3 C29 H29 116.5 . .
C24 C29 H29 116.5 . .
N3 C30 C35 110.2(5) . .
N3 C30 C31 115.7(5) . .
C35 C30 C31 112.0(6) . .
N3 C30 H30 106.1 . .
C35 C30 H30 106.1 . .
C31 C30 H30 106.1 . .
C30 C31 C32 112.2(6) . .
C30 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
C30 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C33 C32 C31 113.6(6) . .
C33 C32 H32A 108.9 . .
C31 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
C31 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C32 C33 C34 114.0(6) . .
C32 C33 H33A 108.7 . .
C34 C33 H33A 108.7 . .
C32 C33 H33B 108.7 . .
C34 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C35 C34 C33 110.2(6) . .
C35 C34 H34A 109.6 . .
C33 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
C33 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
N4 C35 C30 107.8(5) . .
N4 C35 C34 118.7(5) . .
C30 C35 C34 113.0(6) . .
N4 C35 H35 105.4 . .
C30 C35 H35 105.4 . .
C34 C35 H35 105.4 . .
N4 C36 C37 127.1(6) . .
N4 C36 H36 116.5 . .
C37 C36 H36 116.5 . .
C42 C37 C38 118.4(6) . .
C42 C37 C36 124.0(5) . .
C38 C37 C36 117.1(6) . .
C39 C38 C37 122.1(6) . .
C39 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C38 C39 C40 120.4(6) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C41 C40 C39 119.7(6) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C40 C41 O8 124.8(6) . .
C40 C41 C42 121.1(6) . .
O8 C41 C42 114.1(5) . .
O7 C42 C37 123.7(5) . .
O7 C42 C41 118.1(5) . .
C37 C42 C41 118.1(5) . .
O6 C43 H43A 109.5 . .
O6 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O6 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O1 Dy1 O7 128.53(14) . .
O1 Dy1 O12 157.46(14) . .
O7 Dy1 O12 72.70(12) . .
O1 Dy1 O5 123.41(14) . .
O7 Dy1 O5 68.51(12) . .
O12 Dy1 O5 67.80(13) . .
O1 Dy1 O9 77.88(15) . .
O7 Dy1 O9 150.79(14) . .
O12 Dy1 O9 79.79(14) . .
O5 Dy1 O9 109.97(14) . .
O1 Dy1 O3 102.48(14) . .
O7 Dy1 O3 86.46(13) . .
O12 Dy1 O3 68.12(12) . .
O5 Dy1 O3 133.99(12) . .
O9 Dy1 O3 74.14(13) . .
O1 Dy1 O2 65.12(14) . .
O7 Dy1 O2 75.67(13) . .
O12 Dy1 O2 135.31(13) . .
O5 Dy1 O2 71.67(14) . .
O9 Dy1 O2 132.77(14) . .
O3 Dy1 O2 139.94(13) . .
O1 Dy1 O8 73.23(13) . .
O7 Dy1 O8 62.74(12) . .
O12 Dy1 O8 118.93(12) . .
O5 Dy1 O8 123.61(13) . .
O9 Dy1 O8 126.42(13) . .
O3 Dy1 O8 69.53(13) . .
O2 Dy1 O8 70.42(14) . .
O1 Dy1 O6 73.11(14) . .
O7 Dy1 O6 126.39(13) . .
O12 Dy1 O6 101.31(13) . .
O5 Dy1 O6 60.63(12) . .
O9 Dy1 O6 68.18(14) . .
O3 Dy1 O6 142.17(13) . .
O2 Dy1 O6 73.54(14) . .
O8 Dy1 O6 138.32(14) . .
O1 Dy1 Dy2 159.55(11) . .
O7 Dy1 Dy2 41.64(9) . .
O12 Dy1 Dy2 41.35(9) . .
O5 Dy1 Dy2 40.92(9) . .
O9 Dy1 Dy2 117.49(11) . .
O3 Dy1 Dy2 95.10(9) . .
O2 Dy1 Dy2 94.66(9) . .
O8 Dy1 Dy2 103.90(8) . .
O6 Dy1 Dy2 99.16(9) . .
O1 Dy1 Dy2 137.70(11) . 2_566
O7 Dy1 Dy2 69.11(10) . 2_566
O12 Dy1 Dy2 34.36(8) . 2_566
O5 Dy1 Dy2 98.45(9) . 2_566
O9 Dy1 Dy2 82.68(11) . 2_566
O3 Dy1 Dy2 35.57(9) . 2_566
O2 Dy1 Dy2 144.54(9) . 2_566
O8 Dy1 Dy2 89.47(9) . 2_566
O6 Dy1 Dy2 132.19(10) . 2_566
Dy2 Dy1 Dy2 61.275(9) . 2_566
O5 Dy2 O12 133.93(13) . 2_566
O5 Dy2 O12 69.47(13) . .
O12 Dy2 O12 72.05(13) 2_566 .
O5 Dy2 O7 69.31(13) . .
O12 Dy2 O7 76.12(12) 2_566 .
O12 Dy2 O7 73.19(13) . .
O5 Dy2 O3 147.58(12) . 2_566
O12 Dy2 O3 70.32(12) 2_566 2_566
O12 Dy2 O3 109.84(13) . 2_566
O7 Dy2 O3 142.86(12) . 2_566
O5 Dy2 N4 113.45(16) . .
O12 Dy2 N4 84.07(15) 2_566 .
O12 Dy2 N4 143.21(14) . .
O7 Dy2 N4 74.17(15) . .
O3 Dy2 N4 86.80(15) 2_566 .
O5 Dy2 O4 83.00(13) . 2_566
O12 Dy2 O4 117.52(13) 2_566 2_566
O12 Dy2 O4 84.50(12) . 2_566
O7 Dy2 O4 149.02(12) . 2_566
O3 Dy2 O4 64.92(12) 2_566 2_566
N4 Dy2 O4 131.99(14) . 2_566
O5 Dy2 N3 72.92(14) . .
O12 Dy2 N3 147.02(14) 2_566 .
O12 Dy2 N3 140.45(14) . .
O7 Dy2 N3 104.51(15) . .
O3 Dy2 N3 95.42(15) 2_566 .
N4 Dy2 N3 65.08(15) . .
O4 Dy2 N3 79.20(15) 2_566 .
O5 Dy2 Dy1 42.24(9) . .
O12 Dy2 Dy1 91.79(9) 2_566 .
O12 Dy2 Dy1 42.21(9) . .
O7 Dy2 Dy1 41.35(9) . .
O3 Dy2 Dy1 151.69(10) 2_566 .
N4 Dy2 Dy1 113.78(12) . .
O4 Dy2 Dy1 108.08(9) 2_566 .
N3 Dy2 Dy1 110.58(11) . .
O5 Dy2 Dy2 102.17(10) . 2_566
O12 Dy2 Dy2 36.11(9) 2_566 2_566
O12 Dy2 Dy2 35.94(8) . 2_566
O7 Dy2 Dy2 70.90(10) . 2_566
O3 Dy2 Dy2 90.14(9) 2_566 2_566
N4 Dy2 Dy2 115.62(11) . 2_566
O4 Dy2 Dy2 103.05(10) 2_566 2_566
N3 Dy2 Dy2 174.44(12) . 2_566
Dy1 Dy2 Dy2 63.927(9) . 2_566
O5 Dy2 Dy1 151.56(10) . 2_566
O12 Dy2 Dy1 35.20(9) 2_566 2_566
O12 Dy2 Dy1 83.30(9) . 2_566
O7 Dy2 Dy1 111.31(9) . 2_566
O3 Dy2 Dy1 37.02(9) 2_566 2_566
N4 Dy2 Dy1 93.17(12) . 2_566
O4 Dy2 Dy1 86.45(9) 2_566 2_566
N3 Dy2 Dy1 130.69(11) . 2_566
Dy1 Dy2 Dy1 118.725(9) . 2_566
Dy2 Dy2 Dy1 54.798(9) 2_566 2_566
C14 N1 C13 116.7(5) . .
C7 N2 C8 126.4(6) . .
C7 N2 H21 109.6 . .
C8 N2 H21 123.6 . .
C29 N3 C30 115.2(5) . .
C29 N3 Dy2 129.2(4) . .
C30 N3 Dy2 115.0(3) . .
C36 N4 C35 122.0(5) . .
C36 N4 Dy2 131.0(4) . .
C35 N4 Dy2 106.9(4) . .
O11 N5 O10 122.2(6) . .
O11 N5 O9 118.8(6) . .
O10 N5 O9 118.9(5) . .
O14 N6 O15 116.1(15) . .
O14 N6 O13 123.2(16) . .
O15 N6 O13 120.1(13) . .
C1 O1 Dy1 126.2(4) . .
C2 O2 C21 117.2(5) . .
C2 O2 Dy1 115.9(3) . .
C21 O2 Dy1 126.4(4) . .
C20 O3 Dy2 114.0(3) . 2_566
C20 O3 Dy1 132.8(3) . .
Dy2 O3 Dy1 107.42(14) 2_566 .
C19 O4 C22 117.0(4) . .
C19 O4 Dy2 110.6(3) . 2_566
C22 O4 Dy2 130.4(4) . 2_566
C23 O5 Dy2 134.8(4) . .
C23 O5 Dy1 128.2(3) . .
Dy2 O5 Dy1 96.84(13) . .
C28 O6 C43 117.4(5) . .
C28 O6 Dy1 116.8(3) . .
C43 O6 Dy1 125.2(4) . .
C42 O7 Dy1 128.3(3) . .
C42 O7 Dy2 134.3(3) . .
Dy1 O7 Dy2 97.01(13) . .
C41 O8 C44 115.7(5) . .
C41 O8 Dy1 116.6(3) . .
C44 O8 Dy1 127.4(3) . .
N5 O9 Dy1 132.2(4) . .
Dy2 O12 Dy2 107.95(13) 2_566 .
Dy2 O12 Dy1 110.44(13) 2_566 .
Dy2 O12 Dy1 96.44(14) . .
Dy2 O12 H121 109.9 2_566 .
Dy2 O12 H121 127.3 . .
Dy1 O12 H121 103.1 . .
O16C O16A O17B 46.4(17) . .
O16C O17B O17C 160(4) . .
O16C O17B O16A 53(2) . .
O17C O17B O16A 113(3) . .
O17B O16C O16A 81(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.316(7) .
C1 C6 1.396(8) .
C1 C2 1.425(8) .
C2 O2 1.370(7) .
C2 C3 1.378(9) .
C3 C4 1.393(9) .
C3 H3 0.9300 .
C4 C5 1.357(9) .
C4 H4 0.9300 .
C5 C6 1.413(9) .
C5 H5 0.9300 .
C6 C7 1.432(9) .
C7 N2 1.286(8) .
C7 H7 0.9300 .
C8 N2 1.476(8) .
C8 C9 1.528(8) .
C8 C13 1.533(9) .
C8 H8 0.9800 .
C9 C10 1.506(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.506(11) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.512(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.521(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N1 1.478(7) .
C13 H13 0.9800 .
C14 N1 1.276(7) .
C14 C15 1.472(8) .
C14 H14 0.9300 .
C15 C20 1.391(8) .
C15 C16 1.406(8) .
C16 C17 1.370(8) .
C16 H16 0.9300 .
C17 C18 1.396(9) .
C17 H17 0.9300 .
C18 C19 1.376(8) .
C18 H18 0.9300 .
C19 O4 1.395(7) .
C19 C20 1.411(7) .
C20 O3 1.350(6) .
C21 O2 1.433(7) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O4 1.438(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O5 1.333(6) .
C23 C24 1.398(8) .
C23 C28 1.408(8) .
C24 C25 1.402(8) .
C24 C29 1.459(9) .
C25 C26 1.347(9) .
C25 H25 0.9300 .
C26 C27 1.388(9) .
C26 H26 0.9300 .
C27 C28 1.383(8) .
C27 H27 0.9300 .
C28 O6 1.381(7) .
C29 N3 1.286(7) .
C29 H29 0.9300 .
C30 N3 1.488(7) .
C30 C35 1.499(9) .
C30 C31 1.507(9) .
C30 H30 0.9800 .
C31 C32 1.514(9) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.500(10) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.530(9) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.506(8) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N4 1.482(7) .
C35 H35 0.9800 .
C36 N4 1.271(7) .
C36 C37 1.456(9) .
C36 H36 0.9300 .
C37 C42 1.402(8) .
C37 C38 1.404(8) .
C38 C39 1.342(10) .
C38 H38 0.9300 .
C39 C40 1.382(9) .
C39 H39 0.9300 .
C40 C41 1.369(8) .
C40 H40 0.9300 .
C41 O8 1.380(7) .
C41 C42 1.418(8) .
C42 O7 1.333(6) .
C43 O6 1.448(7) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O8 1.433(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Dy1 O1 2.268(4) .
Dy1 O7 2.333(4) .
Dy1 O12 2.370(4) .
Dy1 O5 2.373(4) .
Dy1 O9 2.386(4) .
Dy1 O3 2.431(4) .
Dy1 O2 2.571(4) .
Dy1 O8 2.654(4) .
Dy1 O6 2.698(4) .
Dy1 Dy2 3.5046(4) .
Dy1 Dy2 3.8525(5) 2_566
Dy2 O5 2.312(4) .
Dy2 O12 2.321(3) 2_566
Dy2 O12 2.330(4) .
Dy2 O7 2.346(4) .
Dy2 O3 2.348(4) 2_566
Dy2 N4 2.421(5) .
Dy2 O4 2.495(4) 2_566
Dy2 N3 2.503(5) .
Dy2 Dy2 3.7611(6) 2_566
Dy2 Dy1 3.8525(5) 2_566
N2 H21 0.9096 .
N5 O11 1.217(7) .
N5 O10 1.236(7) .
N5 O9 1.284(7) .
N6 O14 1.092(12) .
N6 O15 1.181(12) .
N6 O13 1.186(12) .
O3 Dy2 2.348(4) 2_566
O4 Dy2 2.495(4) 2_566
O12 Dy2 2.321(3) 2_566
O12 H121 0.8450 .
O16A O16C 1.30(3) .
O16A O17B 1.61(4) .
O17A O16B 1.48(3) .
O17B O16C 1.18(4) .
O17B O17C 1.43(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H21 O1 0.91 1.81 2.610(6) 145.6
O12 H121 O10 0.85 2.04 2.834(6) 155.4
O12 H121 N5 0.85 2.68 3.323(6) 134.4
