#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:01:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180244 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/30/7113021.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_7113021
loop_
_publ_author_name
'Ke, Hongshan'
'Xu, Gong-Feng'
'Guo, Yun-Nan'
'Gamez, Patrick'
'Beavers, Christine M.'
'Teat, Simon J.'
'Tang, Jinkui'
_publ_section_title
;
 A linear tetranuclear dysprosium(III) compound showing single-molecule
 magnet behaviour.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6057
_journal_page_last               6059
_journal_paper_doi               10.1039/c0cc01067g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C102 H84 O26 N8 Dy4, 5(CH3OH)'
_chemical_formula_sum            'C107 H104 Dy4 N8 O31'
_chemical_formula_weight         2648.01
_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                108.1370(10)
_cell_angle_beta                 93.2150(10)
_cell_angle_gamma                103.1300(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6562(8)
_cell_length_b                   15.2677(11)
_cell_length_c                   15.6126(11)
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      3.02
_cell_volume                     2547.1(3)
_computing_cell_refinement       'SAINT V7.60A (Bruker, 2005)'
_computing_data_collection       'Apex2 v2009.11-0 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38509
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.730
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         15831
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                11938
_reflns_number_total             15831
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0cc01067g.txt
_cod_data_source_block           dy4
_cod_database_code               7113021
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 0.535456(14) 0.140737(11) 0.573284(10) 0.02714(5) Uani 1 1 d . . .
Dy2 Dy 0.689740(14) 0.189375(11) 0.841919(10) 0.02850(5) Uani 1 1 d . . .
O1 O 0.7232(2) 0.1614(2) 0.55239(18) 0.0376(6) Uani 1 1 d . . .
O2 O 0.3395(2) -0.07216(17) 0.30579(16) 0.0325(5) Uani 1 1 d . . .
O3 O 0.4350(2) 0.01775(17) 0.44064(16) 0.0316(5) Uani 1 1 d . . .
N1 N 0.5564(3) 0.1964(2) 0.43637(19) 0.0320(6) Uani 1 1 d . . .
C1 C 0.8020(3) 0.2270(3) 0.5328(3) 0.0373(8) Uani 1 1 d . . .
C2 C 0.9203(4) 0.2573(3) 0.5764(3) 0.0502(11) Uani 1 1 d . . .
H2A H 0.9418 0.2329 0.6222 0.060 Uiso 1 1 calc R . .
C3 C 1.0049(4) 0.3219(4) 0.5535(4) 0.0591(13) Uani 1 1 d . . .
H3A H 1.0838 0.3423 0.5846 0.071 Uiso 1 1 calc R . .
C4 C 0.9765(4) 0.3582(4) 0.4848(4) 0.0593(13) Uani 1 1 d . . .
H4A H 1.0359 0.4008 0.4675 0.071 Uiso 1 1 calc R . .
C5 C 0.8617(4) 0.3307(3) 0.4436(3) 0.0472(10) Uani 1 1 d . . .
H5A H 0.8421 0.3555 0.3976 0.057 Uiso 1 1 calc R . .
C6 C 0.7714(4) 0.2670(3) 0.4667(3) 0.0377(8) Uani 1 1 d . . .
C7 C 0.6540(4) 0.2417(3) 0.4176(3) 0.0355(8) Uani 1 1 d . . .
H7A H 0.6476 0.2605 0.3654 0.043 Uiso 1 1 calc R . .
C8 C 0.4514(4) 0.1841(3) 0.3764(2) 0.0333(8) Uani 1 1 d . . .
C9 C 0.4306(4) 0.2608(3) 0.3529(3) 0.0441(10) Uani 1 1 d . . .
H9A H 0.4855 0.3217 0.3777 0.053 Uiso 1 1 calc R . .
C10 C 0.3307(5) 0.2489(3) 0.2939(3) 0.0514(11) Uani 1 1 d . . .
H10A H 0.3175 0.3018 0.2787 0.062 Uiso 1 1 calc R . .
C11 C 0.2498(4) 0.1605(3) 0.2568(3) 0.0455(10) Uani 1 1 d . . .
H11A H 0.1816 0.1525 0.2160 0.055 Uiso 1 1 calc R . .
C12 C 0.2691(4) 0.0833(3) 0.2796(2) 0.0378(8) Uani 1 1 d . . .
H12A H 0.2147 0.0223 0.2533 0.045 Uiso 1 1 calc R . .
C13 C 0.3684(3) 0.0952(3) 0.3411(2) 0.0311(7) Uani 1 1 d . . .
C14 C 0.3815(3) 0.0092(2) 0.3627(2) 0.0299(7) Uani 1 1 d . . .
O101 O 0.6498(2) 0.06323(18) 0.89473(17) 0.0355(6) Uani 1 1 d . A .
O102 O 0.4011(2) 0.07473(19) 0.65679(17) 0.0350(6) Uani 1 1 d . A .
O103 O 0.4798(2) 0.10617(17) 0.80031(17) 0.0332(5) Uani 1 1 d . A .
N101 N 0.4341(3) -0.0514(2) 0.8467(2) 0.0322(6) Uani 1 1 d . A .
H10B H 0.486(4) 0.005(3) 0.852(3) 0.039(11) Uiso 1 1 d . . .
C101 C 0.6791(3) 0.0046(3) 0.9310(2) 0.0333(7) Uani 1 1 d . . .
C102 C 0.7965(4) 0.0193(3) 0.9723(3) 0.0409(9) Uani 1 1 d . A .
H10C H 0.8567 0.0730 0.9725 0.049 Uiso 1 1 calc R . .
C103 C 0.8244(4) -0.0433(3) 1.0123(3) 0.0496(11) Uani 1 1 d . . .
H10D H 0.9036 -0.0318 1.0397 0.059 Uiso 1 1 calc R A .
C104 C 0.7383(4) -0.1235(4) 1.0132(4) 0.0587(13) Uani 1 1 d . A .
H10E H 0.7588 -0.1653 1.0421 0.070 Uiso 1 1 calc R . .
C105 C 0.6266(4) -0.1411(3) 0.9731(3) 0.0538(12) Uani 1 1 d . . .
H10F H 0.5690 -0.1962 0.9730 0.065 Uiso 1 1 calc R A .
C106 C 0.5923(4) -0.0789(3) 0.9306(3) 0.0377(8) Uani 1 1 d . A .
C107 C 0.4747(4) -0.1039(3) 0.8867(3) 0.0394(8) Uani 1 1 d . . .
H10G H 0.4224 -0.1618 0.8862 0.047 Uiso 1 1 calc R A .
C108 C 0.3205(3) -0.0715(3) 0.7977(2) 0.0328(7) Uani 1 1 d . . .
C109 C 0.2258(4) -0.1429(3) 0.8037(3) 0.0408(9) Uani 1 1 d . A .
H10H H 0.2368 -0.1784 0.8425 0.049 Uiso 1 1 calc R . .
C110 C 0.1157(4) -0.1624(3) 0.7533(3) 0.0440(9) Uani 1 1 d . . .
H11B H 0.0513 -0.2106 0.7584 0.053 Uiso 1 1 calc R A .
C111 C 0.0991(4) -0.1122(3) 0.6957(3) 0.0418(9) Uani 1 1 d . A .
H11C H 0.0236 -0.1260 0.6612 0.050 Uiso 1 1 calc R . .
C112 C 0.1935(3) -0.0413(3) 0.6885(3) 0.0344(8) Uani 1 1 d . . .
H11D H 0.1820 -0.0079 0.6479 0.041 Uiso 1 1 calc R A .
C113 C 0.3048(3) -0.0185(3) 0.7400(2) 0.0310(7) Uani 1 1 d . A .
C114 C 0.4029(3) 0.0599(2) 0.7320(2) 0.0292(7) Uani 1 1 d . . .
O201 O 0.8710(2) 0.17315(19) 0.8220(2) 0.0429(7) Uani 1 1 d . A .
O202 O 0.6164(2) 0.24486(17) 0.72742(16) 0.0313(5) Uani 1 1 d . A .
O203 O 0.5778(3) 0.32006(18) 0.63567(18) 0.0394(6) Uani 1 1 d . A .
N201 N 0.8137(3) 0.3509(2) 0.8474(2) 0.0349(7) Uani 1 1 d . A .
C201 C 0.9781(4) 0.2197(3) 0.8167(3) 0.0383(8) Uani 1 1 d . . .
C202 C 1.0693(4) 0.1714(3) 0.7984(3) 0.0469(10) Uani 1 1 d . A .
H20A H 1.0524 0.1060 0.7935 0.056 Uiso 1 1 calc R . .
C203 C 1.1807(4) 0.2159(4) 0.7875(4) 0.0556(12) Uani 1 1 d . . .
H20B H 1.2382 0.1804 0.7727 0.067 Uiso 1 1 calc R A .
C204 C 1.2108(4) 0.3127(4) 0.7981(4) 0.0574(12) Uani 1 1 d . A .
H20C H 1.2883 0.3435 0.7908 0.069 Uiso 1 1 calc R . .
C205 C 1.1250(4) 0.3636(3) 0.8195(3) 0.0461(10) Uani 1 1 d . . .
H20D H 1.1452 0.4299 0.8282 0.055 Uiso 1 1 calc R A .
C206 C 1.0105(3) 0.3190(3) 0.8283(3) 0.0381(8) Uani 1 1 d . A .
C207 C 0.9264(4) 0.3777(3) 0.8429(3) 0.0388(8) Uani 1 1 d . . .
H20E H 0.9574 0.4431 0.8499 0.047 Uiso 1 1 calc R A .
C208 C 0.7528(3) 0.4244(3) 0.8581(3) 0.0362(8) Uani 1 1 d . . .
C209 C 0.7811(4) 0.5052(3) 0.9357(3) 0.0445(10) Uani 1 1 d . A .
H20F H 0.8417 0.5120 0.9824 0.053 Uiso 1 1 calc R . .
C210 C 0.7212(5) 0.5760(3) 0.9452(4) 0.0586(13) Uani 1 1 d . . .
H21A H 0.7412 0.6311 0.9982 0.070 Uiso 1 1 calc R A .
C211 C 0.6324(5) 0.5663(3) 0.8775(4) 0.0630(14) Uani 1 1 d . A .
H21B H 0.5917 0.6148 0.8843 0.076 Uiso 1 1 calc R . .
C212 C 0.6026(4) 0.4860(3) 0.7999(3) 0.0493(11) Uani 1 1 d . . .
H21C H 0.5426 0.4800 0.7531 0.059 Uiso 1 1 calc R A .
C213 C 0.6617(3) 0.4138(3) 0.7910(2) 0.0344(8) Uani 1 1 d . A .
C214 C 0.6180(3) 0.3228(2) 0.7132(2) 0.0303(7) Uani 1 1 d . . .
O4 O 0.3464(3) 0.1730(2) 0.5501(2) 0.0413(6) Uani 1 1 d D . .
H4AA H 0.281(4) 0.126(3) 0.534(4) 0.08(2) Uiso 1 1 d D . .
C15 C 0.2965(5) 0.2493(4) 0.5526(4) 0.0608(13) Uani 1 1 d D A .
H15A H 0.2529 0.2369 0.4928 0.091 Uiso 1 1 calc R . .
H15B H 0.3600 0.3084 0.5686 0.091 Uiso 1 1 calc R . .
H15C H 0.2418 0.2557 0.5983 0.091 Uiso 1 1 calc R . .
O5 O 0.5825(3) 0.2893(2) 0.9295(2) 0.0461(7) Uani 1 1 d D A .
H5AA H 0.614(4) 0.314(4) 0.987(2) 0.063(16) Uiso 1 1 d D . .
C16 C 0.4770(5) 0.3161(4) 0.9098(4) 0.0619(14) Uani 1 1 d D . .
H16A H 0.4925 0.3858 0.9330 0.093 Uiso 1 1 calc R A .
H16B H 0.4133 0.2880 0.9392 0.093 Uiso 1 1 calc R . .
H16C H 0.4528 0.2929 0.8439 0.093 Uiso 1 1 calc R . .
O4M O 0.8181(3) -0.0011(2) 1.5128(2) 0.0452(7) Uani 1 1 d D . .
H4MA H 0.779(4) 0.043(3) 1.514(4) 0.069(17) Uiso 1 1 d D . .
C4M C 0.9113(5) 0.0237(4) 1.5852(4) 0.0533(11) Uani 1 1 d . . .
H4MB H 0.985(5) 0.061(4) 1.576(4) 0.066(16) Uiso 1 1 d . . .
H4MC H 0.935(6) -0.035(5) 1.593(5) 0.11(2) Uiso 1 1 d . . .
H4MD H 0.891(4) 0.061(3) 1.639(3) 0.054(14) Uiso 1 1 d . . .
O21 O 0.8019(5) 0.2594(4) 0.9886(3) 0.0350(12) Uiso 0.592(5) 1 d PU A 1
O22 O 0.7247(6) 0.3597(5) 1.0913(5) 0.0676(18) Uiso 0.592(5) 1 d PU A 1
N21 N 1.0172(6) 0.2419(5) 1.0300(5) 0.0592(19) Uiso 0.592(5) 1 d PDU A 1
H21D H 0.9563 0.2188 0.9864 0.071 Uiso 0.592(5) 1 calc PR A 1
H21E H 1.0824 0.2223 1.0216 0.071 Uiso 0.592(5) 1 calc PR A 1
C21 C 0.8049(7) 0.3181(5) 1.0664(5) 0.0411(16) Uiso 0.592(5) 1 d PU A 1
C22 C 0.9151(7) 0.3469(5) 1.1356(5) 0.0381(15) Uiso 0.592(5) 1 d PU A 1
C23 C 0.9247(7) 0.4111(6) 1.2197(5) 0.0506(18) Uiso 0.592(5) 1 d PU A 1
H23A H 0.8579 0.4363 1.2334 0.061 Uiso 0.592(5) 1 calc PR A 1
C24 C 1.0170(10) 0.4433(8) 1.2856(7) 0.059(3) Uiso 0.592(5) 1 d PU A 1
H24A H 1.0181 0.4885 1.3436 0.070 Uiso 0.592(5) 1 calc PR A 1
C25 C 1.1162(8) 0.4018(6) 1.2593(6) 0.057(2) Uiso 0.592(5) 1 d PU A 1
H25A H 1.1859 0.4218 1.3023 0.068 Uiso 0.592(5) 1 calc PR A 1
C26 C 1.1143(7) 0.3347(6) 1.1752(5) 0.0524(19) Uiso 0.592(5) 1 d PU A 1
H26A H 1.1808 0.3088 1.1630 0.063 Uiso 0.592(5) 1 calc PR A 1
C27 C 1.0110(6) 0.3034(5) 1.1050(5) 0.0413(15) Uiso 0.592(5) 1 d PDU A 1
O21' O 0.6498(9) 0.3251(7) 1.0870(6) 0.061(2) Uiso 0.408(5) 1 d PU A 2
O22' O 0.7637(8) 0.2583(6) 0.9998(6) 0.044(2) Uiso 0.408(5) 1 d PU A 2
N21' N 0.7378(13) 0.4258(14) 1.2541(14) 0.136(7) Uiso 0.408(5) 1 d PDU A 2
H21F H 0.7309 0.4586 1.3101 0.164 Uiso 0.408(5) 1 calc PR A 2
H21G H 0.6746 0.3997 1.2126 0.164 Uiso 0.408(5) 1 calc PR A 2
C21' C 0.7459(11) 0.3117(9) 1.0739(8) 0.044(2) Uiso 0.408(5) 1 d PU A 2
C22' C 0.8495(7) 0.3569(6) 1.1482(6) 0.048(2) Uiso 0.408(5) 1 d PGU A 2
C23' C 0.9592(9) 0.3396(6) 1.1300(5) 0.050(3) Uiso 0.408(5) 1 d PGU A 2
H23B H 0.9670 0.2990 1.0718 0.060 Uiso 0.408(5) 1 calc PR A 2
C24' C 1.0575(7) 0.3817(8) 1.1970(7) 0.102(5) Uiso 0.408(5) 1 d PGU A 2
H24B H 1.1324 0.3699 1.1846 0.122 Uiso 0.408(5) 1 calc PR A 2
C25' C 1.0461(8) 0.4411(8) 1.2822(6) 0.059(5) Uiso 0.408(5) 1 d PGU A 2
H25B H 1.1133 0.4698 1.3280 0.071 Uiso 0.408(5) 1 calc PR A 2
C26' C 0.9365(10) 0.4584(8) 1.3004(5) 0.101(5) Uiso 0.408(5) 1 d PGU A 2
H26B H 0.9287 0.4990 1.3586 0.121 Uiso 0.408(5) 1 calc PR A 2
C27' C 0.8382(8) 0.4163(7) 1.2334(7) 0.077(4) Uiso 0.408(5) 1 d PGDU A 2
C1M C 0.6852(15) 0.5081(14) 1.5425(12) 0.097(5) Uiso 0.592(5) 1 d PDU A 1
O1M O 0.5828(8) 0.4666(6) 1.5662(6) 0.106(3) Uiso 0.592(5) 1 d PDU A 1
C3M C 0.6482(16) 0.4618(12) 1.2991(12) 0.114(5) Uiso 0.50 1 d PDU B 1
O3M O 0.6162(11) 0.3684(9) 1.2404(8) 0.122(4) Uiso 0.50 1 d PDU B 1
C2M C 0.6690(15) 0.5027(13) 1.5219(11) 0.054(4) Uiso 0.408(5) 1 d PDU A 2
O2M O 0.6374(9) 0.4936(7) 1.4337(7) 0.073(3) Uiso 0.408(5) 1 d PDU 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 -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Dy Dy -0.3538 5.1228
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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 103.65(10) . .
O1 Dy1 O102 140.54(9) . .
O3 Dy1 O102 88.90(9) . .
O1 Dy1 O4 149.71(10) . .
O3 Dy1 O4 75.34(10) . .
O102 Dy1 O4 69.47(9) . .
O1 Dy1 O202 83.85(9) . .
O3 Dy1 O202 167.29(8) . .
O102 Dy1 O202 78.95(9) . .
O4 Dy1 O202 103.44(9) . .
O1 Dy1 O3 78.85(9) . 2_656
O3 Dy1 O3 65.10(9) . 2_656
O102 Dy1 O3 72.86(9) . 2_656
O4 Dy1 O3 124.88(10) . 2_656
O202 Dy1 O3 107.16(8) . 2_656
O1 Dy1 O203 86.87(10) . .
O3 Dy1 O203 137.27(8) . .
O102 Dy1 O203 109.07(9) . .
O4 Dy1 O203 75.52(10) . .
O202 Dy1 O203 52.26(8) . .
O3 Dy1 O203 156.51(8) 2_656 .
O1 Dy1 N1 73.07(10) . .
O3 Dy1 N1 69.73(9) . .
O102 Dy1 N1 145.20(9) . .
O4 Dy1 N1 78.48(10) . .
O202 Dy1 N1 122.73(9) . .
O3 Dy1 N1 118.09(9) 2_656 .
O203 Dy1 N1 74.35(9) . .
O1 Dy1 C214 84.19(10) . .
O3 Dy1 C214 162.45(9) . .
O102 Dy1 C214 94.88(10) . .
O4 Dy1 C214 89.93(10) . .
O202 Dy1 C214 26.22(8) . .
O3 Dy1 C214 132.34(9) 2_656 .
O203 Dy1 C214 26.06(9) . .
N1 Dy1 C214 98.37(9) . .
O1 Dy1 O2 70.13(8) . 2_656
O3 Dy1 O2 112.37(7) . 2_656
O102 Dy1 O2 70.49(8) . 2_656
O4 Dy1 O2 139.01(8) . 2_656
O202 Dy1 O2 60.11(7) . 2_656
O3 Dy1 O2 47.37(7) 2_656 2_656
O203 Dy1 O2 110.16(8) . 2_656
N1 Dy1 O2 142.51(9) . 2_656
C214 Dy1 O2 84.99(8) . 2_656
O201 Dy2 O101 91.08(10) . .
O201 Dy2 O5 143.57(11) . .
O101 Dy2 O5 101.75(10) . .
O201 Dy2 O21 74.75(16) . .
O101 Dy2 O21 79.30(14) . .
O5 Dy2 O21 74.40(15) . .
O201 Dy2 O22' 86.2(2) . .
O101 Dy2 O22' 75.9(2) . .
O5 Dy2 O22' 64.7(2) . .
O21 Dy2 O22' 11.7(2) . .
O201 Dy2 O2 76.88(10) . 2_656
O101 Dy2 O2 85.83(9) . 2_656
O5 Dy2 O2 137.35(10) . 2_656
O21 Dy2 O2 147.54(14) . 2_656
O22' Dy2 O2 154.8(2) . 2_656
O201 Dy2 O202 109.54(10) . .
O101 Dy2 O202 141.47(9) . .
O5 Dy2 O202 80.98(10) . .
O21 Dy2 O202 136.56(14) . .
O22' Dy2 O202 135.6(2) . .
O2 Dy2 O202 68.65(8) 2_656 .
O201 Dy2 O103 143.44(9) . .
O101 Dy2 O103 70.26(9) . .
O5 Dy2 O103 72.59(10) . .
O21 Dy2 O103 128.56(15) . .
O22' Dy2 O103 117.3(2) . .
O2 Dy2 O103 70.82(9) 2_656 .
O202 Dy2 O103 74.20(8) . .
O201 Dy2 N201 73.66(10) . .
O101 Dy2 N201 151.83(10) . .
O5 Dy2 N201 79.56(11) . .
O21 Dy2 N201 73.94(14) . .
O22' Dy2 N201 79.5(2) . .
O2 Dy2 N201 112.53(9) 2_656 .
O202 Dy2 N201 66.70(9) . .
O103 Dy2 N201 134.79(9) . .
C1 O1 Dy1 134.9(2) . .
C14 O2 Dy2 153.9(2) . 2_656
C14 O2 Dy1 86.33(19) . 2_656
Dy2 O2 Dy1 106.28(8) 2_656 2_656
C14 O3 Dy1 138.0(2) . .
C14 O3 Dy1 106.0(2) . 2_656
Dy1 O3 Dy1 114.90(9) . 2_656
C7 N1 C8 115.0(3) . .
C7 N1 Dy1 125.7(3) . .
C8 N1 Dy1 119.1(2) . .
O1 C1 C2 120.1(4) . .
O1 C1 C6 121.5(4) . .
C2 C1 C6 118.4(4) . .
C3 C2 C1 120.9(4) . .
C3 C2 H2A 119.6 . .
C1 C2 H2A 119.6 . .
C2 C3 C4 121.0(5) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C5 C4 C3 118.5(4) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C4 C5 C6 122.5(4) . .
C4 C5 H5A 118.8 . .
C6 C5 H5A 118.8 . .
C5 C6 C1 118.6(4) . .
C5 C6 C7 117.7(4) . .
C1 C6 C7 123.6(3) . .
N1 C7 C6 127.5(3) . .
N1 C7 H7A 116.3 . .
C6 C7 H7A 116.3 . .
C9 C8 C13 119.1(3) . .
C9 C8 N1 120.5(3) . .
C13 C8 N1 120.5(3) . .
C10 C9 C8 120.7(4) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C9 C10 C11 120.5(4) . .
C9 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
C10 C11 C12 119.6(4) . .
C10 C11 H11A 120.2 . .
C12 C11 H11A 120.2 . .
C11 C12 C13 120.4(4) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C8 C13 C12 119.7(3) . .
C8 C13 C14 123.3(3) . .
C12 C13 C14 116.9(3) . .
O2 C14 O3 119.3(3) . .
O2 C14 C13 120.2(3) . .
O3 C14 C13 120.5(3) . .
C101 O101 Dy2 153.9(2) . .
C114 O102 Dy1 138.3(2) . .
C114 O103 Dy2 141.5(2) . .
C107 N101 C108 127.8(3) . .
C107 N101 H10B 115(3) . .
C108 N101 H10B 117(3) . .
O101 C101 C102 122.2(3) . .
O101 C101 C106 120.5(3) . .
C102 C101 C106 117.3(3) . .
C103 C102 C101 120.9(4) . .
C103 C102 H10C 119.6 . .
C101 C102 H10C 119.6 . .
C102 C103 C104 121.3(4) . .
C102 C103 H10D 119.3 . .
C104 C103 H10D 119.3 . .
C105 C104 C103 119.6(4) . .
C105 C104 H10E 120.2 . .
C103 C104 H10E 120.2 . .
C104 C105 C106 121.7(4) . .
C104 C105 H10F 119.2 . .
C106 C105 H10F 119.2 . .
C107 C106 C105 118.5(4) . .
C107 C106 C101 122.3(3) . .
C105 C106 C101 119.2(4) . .
N101 C107 C106 123.2(4) . .
N101 C107 H10G 118.4 . .
C106 C107 H10G 118.4 . .
C109 C108 N101 121.5(3) . .
C109 C108 C113 120.2(3) . .
N101 C108 C113 118.3(3) . .
C110 C109 C108 120.2(4) . .
C110 C109 H10H 119.9 . .
C108 C109 H10H 119.9 . .
C111 C110 C109 120.4(4) . .
C111 C110 H11B 119.8 . .
C109 C110 H11B 119.8 . .
C110 C111 C112 119.8(4) . .
C110 C111 H11C 120.1 . .
C112 C111 H11C 120.1 . .
C111 C112 C113 121.1(3) . .
C111 C112 H11D 119.4 . .
C113 C112 H11D 119.4 . .
C112 C113 C108 118.2(3) . .
C112 C113 C114 119.4(3) . .
C108 C113 C114 122.4(3) . .
O103 C114 O102 125.1(3) . .
O103 C114 C113 117.9(3) . .
O102 C114 C113 117.1(3) . .
C201 O201 Dy2 143.0(2) . .
C214 O202 Dy2 139.7(2) . .
C214 O202 Dy1 96.4(2) . .
Dy2 O202 Dy1 123.08(10) . .
C214 O203 Dy1 92.3(2) . .
C207 N201 C208 114.3(3) . .
C207 N201 Dy2 129.2(3) . .
C208 N201 Dy2 116.5(2) . .
O201 C201 C202 120.2(4) . .
O201 C201 C206 123.5(3) . .
C202 C201 C206 116.4(4) . .
C203 C202 C201 122.1(4) . .
C203 C202 H20A 118.9 . .
C201 C202 H20A 118.9 . .
C202 C203 C204 120.8(4) . .
C202 C203 H20B 119.6 . .
C204 C203 H20B 119.6 . .
C203 C204 C205 118.8(4) . .
C203 C204 H20C 120.6 . .
C205 C204 H20C 120.6 . .
C206 C205 C204 121.2(4) . .
C206 C205 H20D 119.4 . .
C204 C205 H20D 119.4 . .
C205 C206 C201 120.6(4) . .
C205 C206 C207 116.0(4) . .
C201 C206 C207 123.3(4) . .
N201 C207 C206 127.3(4) . .
N201 C207 H20E 116.4 . .
C206 C207 H20E 116.4 . .
C209 C208 C213 119.5(3) . .
C209 C208 N201 120.9(3) . .
C213 C208 N201 119.5(3) . .
C210 C209 C208 120.3(4) . .
C210 C209 H20F 119.8 . .
C208 C209 H20F 119.8 . .
C211 C210 C209 120.1(4) . .
C211 C210 H21A 120.0 . .
C209 C210 H21A 120.0 . .
C210 C211 C212 120.4(4) . .
C210 C211 H21B 119.8 . .
C212 C211 H21B 119.8 . .
C211 C212 C213 119.5(4) . .
C211 C212 H21C 120.2 . .
C213 C212 H21C 120.2 . .
C208 C213 C212 120.1(4) . .
C208 C213 C214 121.0(3) . .
C212 C213 C214 118.7(3) . .
O203 C214 O202 119.1(3) . .
O203 C214 C213 122.5(3) . .
O202 C214 C213 118.4(3) . .
O203 C214 Dy1 61.69(19) . .
O202 C214 Dy1 57.43(17) . .
C213 C214 Dy1 175.8(2) . .
C15 O4 Dy1 140.7(3) . .
C15 O4 H4AA 100(4) . .
Dy1 O4 H4AA 120(4) . .
O4 C15 H15A 109.5 . .
O4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C16 O5 Dy2 134.0(3) . .
C16 O5 H5AA 114(3) . .
Dy2 O5 H5AA 112(3) . .
O5 C16 H16A 109.5 . .
O5 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O5 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C4M O4M H4MA 116(4) . .
O4M C4M H4MB 113(3) . .
O4M C4M H4MC 113(4) . .
H4MB C4M H4MC 102(5) . .
O4M C4M H4MD 110(3) . .
H4MB C4M H4MD 106(4) . .
H4MC C4M H4MD 112(5) . .
C21 O21 Dy2 142.9(5) . .
C27 N21 H21D 120.0 . .
C27 N21 H21E 120.0 . .
H21D N21 H21E 120.0 . .
O21 C21 O22 124.9(7) . .
O21 C21 C22 119.1(7) . .
O22 C21 C22 115.8(7) . .
C23 C22 C27 122.1(7) . .
C23 C22 C21 121.9(8) . .
C27 C22 C21 116.0(6) . .
C24 C23 C22 127.6(9) . .
C24 C23 H23A 116.2 . .
C22 C23 H23A 116.2 . .
C23 C24 C25 113.0(9) . .
C23 C24 H24A 123.5 . .
C25 C24 H24A 123.5 . .
C26 C25 C24 123.7(9) . .
C26 C25 H25A 118.2 . .
C24 C25 H25A 118.2 . .
C25 C26 C27 120.7(7) . .
C25 C26 H26A 119.6 . .
C27 C26 H26A 119.6 . .
N21 C27 C22 130.7(7) . .
N21 C27 C26 116.4(7) . .
C22 C27 C26 112.8(6) . .
C21' O22' Dy2 143.4(8) . .
C27' N21' H21F 120.0 . .
C27' N21' H21G 120.0 . .
H21F N21' H21G 120.0 . .
O21' C21' O22' 122.4(12) . .
O21' C21' C22' 120.5(11) . .
O22' C21' C22' 117.1(11) . .
C23' C22' C27' 120.0 . .
C23' C22' C21' 118.6(8) . .
C27' C22' C21' 121.4(8) . .
C22' C23' C24' 120.0 . .
C22' C23' H23B 120.0 . .
C24' C23' H23B 120.0 . .
C25' C24' C23' 120.0 . .
C25' C24' H24B 120.0 . .
C23' C24' H24B 120.0 . .
C24' C25' C26' 120.0 . .
C24' C25' H25B 120.0 . .
C26' C25' H25B 120.0 . .
C27' C26' C25' 120.0 . .
C27' C26' H26B 120.0 . .
C25' C26' H26B 120.0 . .
N21' C27' C26' 118.7(12) . .
N21' C27' C22' 120.9(12) . .
C26' C27' C22' 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.197(3) .
Dy1 O3 2.344(2) .
Dy1 O102 2.345(2) .
Dy1 O4 2.396(3) .
Dy1 O202 2.427(2) .
Dy1 O3 2.466(2) 2_656
Dy1 O203 2.522(3) .
Dy1 N1 2.539(3) .
Dy1 C214 2.862(4) .
Dy1 O2 2.899(2) 2_656
Dy2 O201 2.210(3) .
Dy2 O101 2.287(2) .
Dy2 O5 2.349(3) .
Dy2 O21 2.367(5) .
Dy2 O22' 2.380(9) .
Dy2 O2 2.388(2) 2_656
Dy2 O202 2.397(2) .
Dy2 O103 2.433(3) .
Dy2 N201 2.532(3) .
O1 C1 1.321(5) .
O2 C14 1.249(4) .
O2 Dy2 2.388(2) 2_656
O2 Dy1 2.899(2) 2_656
O3 C14 1.291(4) .
O3 Dy1 2.466(2) 2_656
N1 C7 1.290(5) .
N1 C8 1.438(5) .
C1 C2 1.409(6) .
C1 C6 1.420(5) .
C2 C3 1.374(7) .
C2 H2A 0.9500 .
C3 C4 1.407(7) .
C3 H3A 0.9500 .
C4 C5 1.363(6) .
C4 H4A 0.9500 .
C5 C6 1.407(6) .
C5 H5A 0.9500 .
C6 C7 1.437(6) .
C7 H7A 0.9500 .
C8 C9 1.397(5) .
C8 C13 1.400(5) .
C9 C10 1.385(6) .
C9 H9A 0.9500 .
C10 C11 1.386(6) .
C10 H10A 0.9500 .
C11 C12 1.391(5) .
C11 H11A 0.9500 .
C12 C13 1.403(5) .
C12 H12A 0.9500 .
C13 C14 1.491(5) .
O101 C101 1.293(4) .
O102 C114 1.263(4) .
O103 C114 1.255(4) .
N101 C107 1.307(5) .
N101 C108 1.411(5) .
N101 H10B 0.90(4) .
C101 C102 1.417(5) .
C101 C106 1.434(5) .
C102 C103 1.377(5) .
C102 H10C 0.9500 .
C103 C104 1.401(6) .
C103 H10D 0.9500 .
C104 C105 1.343(6) .
C104 H10E 0.9500 .
C105 C106 1.426(5) .
C105 H10F 0.9500 .
C106 C107 1.410(5) .
C107 H10G 0.9500 .
C108 C109 1.394(5) .
C108 C113 1.415(5) .
C109 C110 1.387(6) .
C109 H10H 0.9500 .
C110 C111 1.382(6) .
C110 H11B 0.9500 .
C111 C112 1.395(5) .
C111 H11C 0.9500 .
C112 C113 1.398(5) .
C112 H11D 0.9500 .
C113 C114 1.498(5) .
O201 C201 1.310(5) .
O202 C214 1.272(4) .
O203 C214 1.258(4) .
N201 C207 1.296(5) .
N201 C208 1.433(5) .
C201 C202 1.419(5) .
C201 C206 1.427(5) .
C202 C203 1.368(7) .
C202 H20A 0.9500 .
C203 C204 1.393(7) .
C203 H20B 0.9500 .
C204 C205 1.394(6) .
C204 H20C 0.9500 .
C205 C206 1.389(6) .
C205 H20D 0.9500 .
C206 C207 1.454(5) .
C207 H20E 0.9500 .
C208 C209 1.392(5) .
C208 C213 1.393(5) .
C209 C210 1.390(6) .
C209 H20F 0.9500 .
C210 C211 1.385(7) .
C210 H21A 0.9500 .
C211 C212 1.388(6) .
C211 H21B 0.9500 .
C212 C213 1.404(5) .
C212 H21C 0.9500 .
C213 C214 1.491(5) .
O4 C15 1.407(5) .
O4 H4AA 0.88(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O5 C16 1.428(5) .
O5 H5AA 0.88(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O4M C4M 1.417(5) .
O4M H4MA 0.89(3) .
C4M H4MB 0.96(6) .
C4M H4MC 1.04(7) .
C4M H4MD 0.93(5) .
O21 C21 1.259(9) .
O22 C21 1.259(10) .
N21 C27 1.271(9) .
N21 H21D 0.8800 .
N21 H21E 0.8800 .
C21 C22 1.516(10) .
C22 C23 1.353(11) .
C22 C27 1.455(10) .
C23 C24 1.334(12) .
C23 H23A 0.9500 .
C24 C25 1.459(14) .
C24 H24A 0.9500 .
C25 C26 1.387(11) .
C25 H25A 0.9500 .
C26 C27 1.464(10) .
C26 H26A 0.9500 .
O21' C21' 1.201(15) .
O22' C21' 1.250(14) .
N21' C27' 1.258(11) .
N21' H21F 0.8800 .
N21' H21G 0.8800 .
C21' C22' 1.499(13) .
C22' C23' 1.3900 .
C22' C27' 1.3900 .
C23' C24' 1.3900 .
C23' H23B 0.9500 .
C24' C25' 1.3900 .
C24' H24B 0.9500 .
C25' C26' 1.3900 .
C25' H25B 0.9500 .
C26' C27' 1.3900 .
C26' H26B 0.9500 .
C1M O1M 1.347(16) .
C3M O3M 1.386(15) .
C2M O2M 1.362(16) .
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
_geom_hbond_site_symmetry_A
N101 H10B O101 0.90(4) 1.90(4) 2.630(4) 136(4) .
N101 H10B O103 0.90(4) 1.97(4) 2.672(4) 134(4) .
O4 H4AA O4M 0.88(3) 1.88(4) 2.725(5) 160(6) 2_657
O5 H5AA O21' 0.88(3) 1.54(4) 2.391(9) 162(5) .
O5 H5AA O22 0.88(3) 1.86(4) 2.705(8) 161(5) .
O4M H4MA O1 0.89(3) 1.99(4) 2.851(4) 163(5) 1_556
N21 H21D O21 0.88 2.03 2.649(9) 126.4 .
N21 H21D O201 0.88 2.52 3.317(8) 150.9 .
N21' H21F O2M 0.88 2.25 3.07(2) 154.9 .
N21' H21G O21' 0.88 1.90 2.59(2) 133.7 .
