#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:58:51 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/21/7042196.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_7042196
loop_
_publ_author_name
'Khalfaoui, Ouafa'
'Beghidja, Adel'
'Long, Jérôme'
'Boussadia, Ahlem'
'Beghidja, Chahrazed'
'Guari, Yannick'
'Larionova, Joulia'
_publ_section_title
;
 Cinnamic acid derivative rare-earth dinuclear complexes and
 one-dimensional architectures: synthesis, characterization and magnetic
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3943
_journal_page_last               3952
_journal_paper_doi               10.1039/c7dt00326a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C62 H61.94 Dy2 O20 S0.99, C3 H7 N O'
_chemical_formula_sum            'C65 H68.94 Dy2 N O21 S0.99'
_chemical_formula_weight         1556.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1nbw84
_audit_creation_date             2016-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-01-26 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.555(6)
_cell_angle_beta                 116.958(5)
_cell_angle_gamma                98.755(5)
_cell_formula_units_Z            2
_cell_length_a                   15.0687(17)
_cell_length_b                   15.4141(17)
_cell_length_c                   16.0754(19)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      2.87
_cell_measurement_theta_min      26.70
_cell_volume                     3261.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52779
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.348
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+6.4429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9151
_reflns_number_total             12944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00326a2.cif
_cod_data_source_block           FM108
_cod_depositor_comments
'Adding full bibliography for 7042193--7042199.cif.'
_cod_database_code               7042196
_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_max   0.870
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: S1A(0.66) S1B(0.33) H61A(0.66) H61B(0.66) H61C(0.66) H61D(0.33)
 H61E(0.33) H61F(0.33) H62A(0.66) H62B(0.66) H62C(0.66) H62D(0.33) H62E(0.33)
 H62F(0.33)
3.a Rotating group:
 O20(H20A,H20B)
3.b Me refined with riding coordinates:
 C61(H61A,H61B,H61C), C61(H61D,H61E,H61F), C62(H62A,H62B,H62C), C62(H62D,H62E,
 H62F)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28),
  C29(H29), C32(H32), C33(H33), C35(H35), C37(H37), C38(H38), C39(H39),
 C42(H42), C43(H43), C45(H45), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C55(H55), C57(H57), C58(H58), C59(H59), C63(H63)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20C,H20D,H20E), C30(H30A,H30B,H30C), C40(H40A,H40B,
 H40C), C50(H50A,H50B,H50C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.04251(2) 0.12273(2) 0.48255(2) 0.02306(8) Uani 1 1 d . . . .
Dy2 Dy -0.02055(2) 0.37034(2) 0.49255(2) 0.02333(8) Uani 1 1 d . . . .
S1A S -0.1395(2) 0.23013(19) 0.6029(2) 0.0560(7) Uani 0.66 1 d . P A 1
S1B S -0.1494(4) 0.3060(4) 0.6282(4) 0.0498(13) Uani 0.33 1 d . P A 2
O1 O -0.1747(3) 0.2954(2) 0.3505(3) 0.0344(9) Uani 1 1 d . . . .
O2 O -0.0391(3) 0.2358(2) 0.3948(2) 0.0280(8) Uani 1 1 d . . . .
O3 O -0.5589(4) 0.1274(3) -0.1266(3) 0.0791(19) Uani 1 1 d . . . .
O4 O 0.1917(3) 0.1949(2) 0.6349(2) 0.0313(9) Uani 1 1 d . . . .
O5 O 0.0595(3) 0.2578(2) 0.5849(2) 0.0279(8) Uani 1 1 d . . . .
O6 O 0.5555(4) 0.3504(3) 1.1205(3) 0.0680(16) Uani 1 1 d . . . .
O7 O 0.1603(3) 0.3918(2) 0.5249(3) 0.0310(9) Uani 1 1 d . . . .
O8 O -0.1093(3) 0.4843(2) 0.4665(2) 0.0295(8) Uani 1 1 d . . . .
O9 O 0.7064(4) 0.4894(4) 0.6640(4) 0.0749(17) Uani 1 1 d . . . .
O10 O -0.0201(3) 0.4199(2) 0.3553(2) 0.0318(9) Uani 1 1 d . . . .
O11 O 0.0318(3) 0.4368(2) 0.6453(2) 0.0330(9) Uani 1 1 d . . . .
O12 O -0.2030(5) 0.2286(5) -0.1442(4) 0.097(2) Uani 1 1 d . . . .
O13 O -0.0052(3) 0.0614(2) 0.3238(2) 0.0329(9) Uani 1 1 d . . . .
O14 O 0.0388(3) 0.0419(2) 0.5997(2) 0.0309(9) Uani 1 1 d . . . .
O15 O -0.0414(5) -0.1437(4) -0.1133(4) 0.086(2) Uani 1 1 d . . . .
O16 O 0.1655(3) 0.0403(2) 0.5078(3) 0.0328(9) Uani 1 1 d . . . .
O17 O -0.1293(3) 0.0910(2) 0.4485(3) 0.0346(9) Uani 1 1 d . . . .
O18 O -0.6707(4) 0.0153(5) 0.3509(5) 0.099(2) Uani 1 1 d . . . .
O19 O -0.1403(3) 0.3018(3) 0.5392(3) 0.0420(10) Uani 1 1 d . . . .
O20 O 0.1606(3) 0.2188(3) 0.4460(3) 0.0358(9) Uani 1 1 d . . . .
H20A H 0.2260 0.2183 0.4866 0.054 Uiso 1 1 d GR . . .
H20B H 0.1529 0.2755 0.4488 0.054 Uiso 1 1 d GR . . .
C1 C -0.1309(4) 0.2392(3) 0.3348(3) 0.0265(12) Uani 1 1 d . . . .
C2 C -0.1813(4) 0.1761(4) 0.2476(4) 0.0365(14) Uani 1 1 d . . . .
H2 H -0.1527 0.1277 0.2436 0.044 Uiso 1 1 calc R . . .
C3 C -0.2660(5) 0.1867(4) 0.1750(4) 0.0416(15) Uani 1 1 d . . . .
H3 H -0.2917 0.2361 0.1820 0.050 Uiso 1 1 calc R . . .
C4 C -0.3238(5) 0.1297(4) 0.0853(4) 0.0483(17) Uani 1 1 d . . . .
C5 C -0.4128(5) 0.1514(4) 0.0182(4) 0.055(2) Uani 1 1 d . . . .
H5 H -0.4323 0.2026 0.0312 0.066 Uiso 1 1 calc R . . .
C6 C -0.4737(6) 0.0986(5) -0.0682(5) 0.062(2) Uani 1 1 d . . . .
C7 C -0.4452(6) 0.0234(5) -0.0880(5) 0.067(2) Uani 1 1 d . . . .
H7 H -0.4849 -0.0127 -0.1451 0.080 Uiso 1 1 calc R . . .
C8 C -0.3560(6) 0.0019(5) -0.0214(5) 0.075(3) Uani 1 1 d . . . .
H8 H -0.3365 -0.0492 -0.0348 0.090 Uiso 1 1 calc R . . .
C9 C -0.2955(6) 0.0535(5) 0.0636(5) 0.061(2) Uani 1 1 d . . . .
H9 H -0.2359 0.0376 0.1065 0.073 Uiso 1 1 calc R . . .
C10 C -0.6236(7) 0.0739(6) -0.2165(5) 0.086(3) Uani 1 1 d . . . .
H10A H -0.5874 0.0729 -0.2525 0.129 Uiso 1 1 calc GR . . .
H10B H -0.6830 0.0986 -0.2501 0.129 Uiso 1 1 calc GR . . .
H10C H -0.6434 0.0146 -0.2066 0.129 Uiso 1 1 calc GR . . .
C11 C 0.1511(4) 0.2551(3) 0.6466(4) 0.0259(11) Uani 1 1 d . . . .
C12 C 0.2020(4) 0.3209(4) 0.7314(4) 0.0304(12) Uani 1 1 d . . . .
H12 H 0.1754 0.3712 0.7330 0.036 Uiso 1 1 calc R . . .
C13 C 0.2856(4) 0.3094(4) 0.8059(4) 0.0322(13) Uani 1 1 d . . . .
H13 H 0.3127 0.2610 0.7986 0.039 Uiso 1 1 calc R . . .
C14 C 0.3404(4) 0.3642(4) 0.8987(4) 0.0335(13) Uani 1 1 d . . . .
C15 C 0.4223(4) 0.3363(4) 0.9687(4) 0.0403(15) Uani 1 1 d . . . .
H15 H 0.4419 0.2852 0.9556 0.048 Uiso 1 1 calc R . . .
C16 C 0.4756(5) 0.3838(4) 1.0585(4) 0.0442(16) Uani 1 1 d . . . .
C17 C 0.4457(5) 0.4580(4) 1.0788(4) 0.0495(17) Uani 1 1 d . . . .
H17 H 0.4795 0.4890 1.1391 0.059 Uiso 1 1 calc R . . .
C18 C 0.3644(5) 0.4864(4) 1.0084(5) 0.0521(18) Uani 1 1 d . . . .
H18 H 0.3451 0.5375 1.0219 0.063 Uiso 1 1 calc R . . .
C19 C 0.3119(5) 0.4409(4) 0.9194(4) 0.0449(16) Uani 1 1 d . . . .
H19 H 0.2576 0.4611 0.8732 0.054 Uiso 1 1 calc R . . .
C20 C 0.6116(6) 0.3954(5) 1.2145(4) 0.073(3) Uani 1 1 d . . . .
H20C H 0.6365 0.4561 1.2129 0.110 Uiso 1 1 calc GR . . .
H20D H 0.6678 0.3675 1.2499 0.110 Uiso 1 1 calc GR . . .
H20E H 0.5681 0.3927 1.2436 0.110 Uiso 1 1 calc GR . . .
C21 C 0.1787(4) 0.4746(3) 0.5381(3) 0.0269(12) Uani 1 1 d . . . .
C22 C 0.2773(4) 0.5279(4) 0.5588(4) 0.0338(13) Uani 1 1 d . . . .
H22 H 0.2840 0.5891 0.5620 0.041 Uiso 1 1 calc R . . .
C23 C 0.3572(4) 0.4930(4) 0.5731(4) 0.0339(13) Uani 1 1 d . . . .
H23 H 0.3487 0.4317 0.5702 0.041 Uiso 1 1 calc R . . .
C24 C 0.4576(4) 0.5413(4) 0.5930(4) 0.0403(15) Uani 1 1 d . . . .
C25 C 0.5384(5) 0.4967(5) 0.6208(4) 0.0468(16) Uani 1 1 d . . . .
H25 H 0.5281 0.4369 0.6272 0.056 Uiso 1 1 calc R . . .
C26 C 0.6343(5) 0.5407(6) 0.6390(5) 0.0538(19) Uani 1 1 d . . . .
C27 C 0.6492(5) 0.6298(6) 0.6278(5) 0.063(2) Uani 1 1 d . . . .
H27 H 0.7128 0.6593 0.6387 0.075 Uiso 1 1 calc R . . .
C28 C 0.5707(6) 0.6737(5) 0.6008(6) 0.069(2) Uani 1 1 d . . . .
H28 H 0.5809 0.7334 0.5935 0.083 Uiso 1 1 calc R . . .
C29 C 0.4757(5) 0.6303(5) 0.5840(5) 0.058(2) Uani 1 1 d . . . .
H29 H 0.4230 0.6614 0.5664 0.069 Uiso 1 1 calc R . . .
C30 C 0.8074(5) 0.5318(7) 0.6854(6) 0.088(3) Uani 1 1 d . . . .
H30A H 0.8055 0.5603 0.6328 0.132 Uiso 1 1 calc GR . . .
H30B H 0.8496 0.4883 0.6976 0.132 Uiso 1 1 calc GR . . .
H30C H 0.8345 0.5751 0.7399 0.132 Uiso 1 1 calc GR . . .
C31 C -0.0370(4) 0.4873(4) 0.3157(4) 0.0283(12) Uani 1 1 d . . . .
C32 C -0.0649(4) 0.4834(4) 0.2136(4) 0.0355(13) Uani 1 1 d . . . .
H32 H -0.0635 0.5363 0.1881 0.043 Uiso 1 1 calc R . . .
C33 C -0.0914(5) 0.4086(4) 0.1580(4) 0.0391(14) Uani 1 1 d . . . .
H33 H -0.0908 0.3565 0.1851 0.047 Uiso 1 1 calc R . . .
C34 C -0.1221(5) 0.4001(5) 0.0559(4) 0.0448(16) Uani 1 1 d . . . .
C35 C -0.1483(5) 0.3163(5) 0.0063(4) 0.0547(19) Uani 1 1 d . . . .
H35 H -0.1478 0.2664 0.0369 0.066 Uiso 1 1 calc R . . .
C36 C -0.1752(6) 0.3068(6) -0.0885(5) 0.069(2) Uani 1 1 d . . . .
C37 C -0.1795(7) 0.3806(7) -0.1342(5) 0.088(3) Uani 1 1 d . . . .
H37 H -0.2008 0.3742 -0.1986 0.105 Uiso 1 1 calc R . . .
C38 C -0.1526(8) 0.4631(7) -0.0857(6) 0.093(3) Uani 1 1 d . . . .
H38 H -0.1545 0.5126 -0.1170 0.111 Uiso 1 1 calc R . . .
C39 C -0.1227(7) 0.4736(6) 0.0093(5) 0.069(2) Uani 1 1 d . . . .
H39 H -0.1029 0.5301 0.0422 0.083 Uiso 1 1 calc R . . .
C40 C -0.2128(9) 0.1520(7) -0.1041(7) 0.109(4) Uani 1 1 d . . . .
H40A H -0.2363 0.1014 -0.1508 0.163 Uiso 1 1 calc GR . . .
H40B H -0.2608 0.1539 -0.0805 0.163 Uiso 1 1 calc GR . . .
H40C H -0.1482 0.1480 -0.0533 0.163 Uiso 1 1 calc GR . . .
C41 C -0.0382(4) -0.0172(4) 0.3261(4) 0.0283(12) Uani 1 1 d . . . .
C42 C -0.0766(4) -0.0843(4) 0.2425(4) 0.0363(14) Uani 1 1 d . . . .
H42 H -0.1111 -0.1398 0.2423 0.044 Uiso 1 1 calc R . . .
C43 C -0.0636(5) -0.0681(4) 0.1682(4) 0.0368(14) Uani 1 1 d . . . .
H43 H -0.0306 -0.0115 0.1697 0.044 Uiso 1 1 calc R . . .
C44 C -0.0963(5) -0.1309(4) 0.0838(4) 0.0367(14) Uani 1 1 d . . . .
C45 C -0.0575(5) -0.1127(4) 0.0224(4) 0.0494(18) Uani 1 1 d . . . .
H45 H -0.0109 -0.0604 0.0353 0.059 Uiso 1 1 calc R . . .
C46 C -0.0859(6) -0.1705(4) -0.0590(4) 0.0487(17) Uani 1 1 d . . . .
C47 C -0.1544(6) -0.2473(4) -0.0790(5) 0.0561(19) Uani 1 1 d . . . .
H47 H -0.1742 -0.2862 -0.1329 0.067 Uiso 1 1 calc R . . .
C48 C -0.1935(7) -0.2659(5) -0.0183(5) 0.072(3) Uani 1 1 d . . . .
H48 H -0.2400 -0.3183 -0.0317 0.087 Uiso 1 1 calc R . . .
C49 C -0.1662(6) -0.2095(5) 0.0619(5) 0.063(2) Uani 1 1 d . . . .
H49 H -0.1945 -0.2239 0.1014 0.076 Uiso 1 1 calc R . . .
C50 C -0.0642(7) -0.2031(5) -0.1949(5) 0.075(3) Uani 1 1 d . . . .
H50A H -0.1347 -0.2094 -0.2392 0.112 Uiso 1 1 calc GR . . .
H50B H -0.0499 -0.2598 -0.1766 0.112 Uiso 1 1 calc GR . . .
H50C H -0.0234 -0.1796 -0.2233 0.112 Uiso 1 1 calc GR . . .
C51 C -0.1878(4) 0.0296(4) 0.4585(4) 0.0299(12) Uani 1 1 d . . . .
C52 C -0.2944(4) 0.0409(4) 0.4267(4) 0.0376(14) Uani 1 1 d . . . .
H52 H -0.3360 -0.0007 0.4403 0.045 Uiso 1 1 calc R . . .
C53 C -0.3337(4) 0.1045(4) 0.3814(4) 0.0409(15) Uani 1 1 d . . . .
H53 H -0.2897 0.1497 0.3748 0.049 Uiso 1 1 calc R . . .
C54 C -0.4418(5) 0.1117(4) 0.3392(4) 0.0440(16) Uani 1 1 d . . . .
C55 C -0.5083(5) 0.0634(5) 0.3655(5) 0.0526(18) Uani 1 1 d . . . .
H55 H -0.4844 0.0278 0.4131 0.063 Uiso 1 1 calc R . . .
C56 C -0.6108(5) 0.0681(6) 0.3207(6) 0.062(2) Uani 1 1 d . . . .
C57 C -0.6464(6) 0.1203(6) 0.2506(6) 0.069(2) Uani 1 1 d . . . .
H57 H -0.7152 0.1220 0.2194 0.082 Uiso 1 1 calc R . . .
C58 C -0.5801(6) 0.1701(6) 0.2264(6) 0.066(2) Uani 1 1 d . . . .
H58 H -0.6039 0.2070 0.1800 0.079 Uiso 1 1 calc R . . .
C59 C -0.4782(5) 0.1658(5) 0.2706(5) 0.0550(18) Uani 1 1 d . . . .
H59 H -0.4339 0.1998 0.2537 0.066 Uiso 1 1 calc R . . .
C60 C -0.7698(6) 0.0320(10) 0.3257(8) 0.125(5) Uani 1 1 d . . . .
H60A H -0.8136 0.0113 0.2602 0.187 Uiso 1 1 calc GR . . .
H60B H -0.7661 0.0945 0.3369 0.187 Uiso 1 1 calc GR . . .
H60C H -0.7962 0.0016 0.3629 0.187 Uiso 1 1 calc GR . . .
C61 C -0.2574(8) 0.2304(7) 0.6025(6) 0.099(4) Uani 1 1 d . . . .
H61A H -0.2671 0.1875 0.6405 0.148 Uiso 0.66 1 calc R P A 1
H61B H -0.2575 0.2881 0.6275 0.148 Uiso 0.66 1 calc R P A 1
H61C H -0.3113 0.2157 0.5391 0.148 Uiso 0.66 1 calc R P A 1
H61D H -0.2683 0.2294 0.6568 0.148 Uiso 0.33 1 calc R P A 2
H61E H -0.3144 0.2468 0.5514 0.148 Uiso 0.33 1 calc R P A 2
H61F H -0.2499 0.1727 0.5847 0.148 Uiso 0.33 1 calc R P A 2
C62 C -0.0624(8) 0.2700(8) 0.7177(7) 0.103(4) Uani 1 1 d . . . .
H62A H -0.0631 0.2241 0.7560 0.155 Uiso 0.66 1 calc R P A 1
H62B H 0.0056 0.2895 0.7272 0.155 Uiso 0.66 1 calc R P A 1
H62C H -0.0859 0.3189 0.7348 0.155 Uiso 0.66 1 calc R P A 1
H62D H -0.0753 0.2756 0.7707 0.155 Uiso 0.33 1 calc R P A 2
H62E H -0.0639 0.2089 0.7012 0.155 Uiso 0.33 1 calc R P A 2
H62F H 0.0032 0.3043 0.7335 0.155 Uiso 0.33 1 calc R P A 2
O21 O 0.3605(5) 0.2140(5) 0.5502(5) 0.093(2) Uani 1 1 d . . . .
N1 N 0.4908(6) 0.2555(7) 0.6951(7) 0.103(3) Uani 1 1 d . . . .
C63 C 0.3974(7) 0.2534(7) 0.6305(8) 0.086(3) Uani 1 1 d . . . .
H63 H 0.3568 0.2833 0.6461 0.103 Uiso 1 1 calc R . . .
C64 C 0.5295(10) 0.3065(10) 0.7852(9) 0.137(5) Uani 1 1 d . . . .
H64A H 0.4802 0.3396 0.7848 0.205 Uiso 1 1 calc GR . . .
H64B H 0.5911 0.3466 0.7986 0.205 Uiso 1 1 calc GR . . .
H64C H 0.5431 0.2676 0.8328 0.205 Uiso 1 1 calc GR . . .
C65 C 0.5520(9) 0.2075(13) 0.6738(12) 0.194(9) Uani 1 1 d . . . .
H65A H 0.5115 0.1719 0.6138 0.292 Uiso 1 1 calc GR . . .
H65B H 0.5804 0.1700 0.7214 0.292 Uiso 1 1 calc GR . . .
H65C H 0.6058 0.2480 0.6715 0.292 Uiso 1 1 calc GR . . .
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'
S S 0.1246 0.1234 '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
O2 Dy1 Dy1 136.81(8) . 2_556
O2 Dy1 O4 109.13(12) . .
O2 Dy1 O5 66.61(11) . .
O2 Dy1 O14 115.80(11) . 2_556
O2 Dy1 O20 70.38(13) . .
O2 Dy1 C11 88.26(13) . .
O2 Dy1 C41 97.52(13) . .
O4 Dy1 Dy1 107.41(9) . 2_556
O4 Dy1 O14 135.06(12) . 2_556
O4 Dy1 C11 25.21(13) . .
O4 Dy1 C41 146.67(14) . .
O5 Dy1 Dy1 124.58(9) . 2_556
O5 Dy1 O4 51.64(11) . .
O5 Dy1 O14 153.45(12) . 2_556
O5 Dy1 C11 26.43(13) . .
O5 Dy1 C41 161.59(13) . .
O13 Dy1 Dy1 85.45(9) . 2_556
O13 Dy1 O2 79.06(12) . .
O13 Dy1 O4 143.03(13) . .
O13 Dy1 O5 144.92(12) . .
O13 Dy1 O14 51.11(11) . 2_556
O13 Dy1 O20 77.72(12) . .
O13 Dy1 C11 153.83(14) . .
O13 Dy1 C41 25.10(14) . .
O14 Dy1 Dy1 40.05(9) . 2_556
O14 Dy1 Dy1 34.45(8) 2_556 2_556
O14 Dy1 O2 138.32(13) . .
O14 Dy1 O4 72.81(13) . .
O14 Dy1 O5 87.09(12) . .
O14 Dy1 O13 125.39(12) . .
O14 Dy1 O14 74.50(13) . 2_556
O14 Dy1 O17 74.76(13) . .
O14 Dy1 O20 141.01(13) . .
O14 Dy1 C11 78.80(14) . .
O14 Dy1 C11 152.65(13) 2_556 .
O14 Dy1 C41 26.01(13) 2_556 .
O14 Dy1 C41 100.40(15) . .
O16 Dy1 Dy1 68.41(9) . 2_556
O16 Dy1 O2 143.98(13) . .
O16 Dy1 O4 74.77(12) . .
O16 Dy1 O5 126.39(12) . .
O16 Dy1 O13 78.51(13) . .
O16 Dy1 O14 77.63(14) . .
O16 Dy1 O14 68.74(12) . 2_556
O16 Dy1 O17 135.21(13) . .
O16 Dy1 O20 77.54(14) . .
O16 Dy1 C11 99.96(14) . .
O16 Dy1 C41 71.91(14) . .
O17 Dy1 Dy1 67.69(9) . 2_556
O17 Dy1 O2 72.10(13) . .
O17 Dy1 O4 127.36(13) . .
O17 Dy1 O5 86.69(12) . .
O17 Dy1 O13 89.60(13) . .
O17 Dy1 O14 70.28(12) . 2_556
O17 Dy1 O20 142.01(14) . .
O17 Dy1 C11 108.30(14) . .
O17 Dy1 C41 79.22(14) . .
O20 Dy1 Dy1 144.40(10) . 2_556
O20 Dy1 O4 71.95(13) . .
O20 Dy1 O5 83.99(12) . .
O20 Dy1 O14 122.31(12) . 2_556
O20 Dy1 C11 76.46(14) . .
O20 Dy1 C41 99.85(14) . .
C11 Dy1 Dy1 118.63(10) . 2_556
C11 Dy1 C41 171.74(15) . .
C41 Dy1 Dy1 60.38(11) . 2_556
O1 Dy2 Dy2 112.87(9) . 2_566
O1 Dy2 O7 129.01(13) . .
O1 Dy2 O8 135.28(12) . 2_566
O1 Dy2 C1 26.15(14) . .
O1 Dy2 C21 137.55(14) . .
O2 Dy2 Dy2 143.21(8) . 2_566
O2 Dy2 O1 53.18(12) . .
O2 Dy2 O7 83.55(12) . .
O2 Dy2 O8 127.28(12) . 2_566
O2 Dy2 C1 27.12(14) . .
O2 Dy2 C21 105.35(13) . .
O5 Dy2 Dy2 138.86(8) . 2_566
O5 Dy2 O1 108.25(12) . .
O5 Dy2 O2 67.29(11) . .
O5 Dy2 O7 70.32(12) . .
O5 Dy2 O8 110.73(11) . 2_566
O5 Dy2 C1 89.08(13) . .
O5 Dy2 C21 90.40(13) . .
O7 Dy2 Dy2 84.68(8) . 2_566
O7 Dy2 O8 50.98(11) . 2_566
O7 Dy2 C1 106.39(14) . .
O7 Dy2 C21 25.08(13) . .
O8 Dy2 Dy2 38.87(9) . 2_566
O8 Dy2 Dy2 34.15(8) 2_566 2_566
O8 Dy2 O1 82.40(12) . .
O8 Dy2 O2 133.42(12) . .
O8 Dy2 O5 152.54(13) . .
O8 Dy2 O7 123.09(12) . .
O8 Dy2 O8 73.02(13) . 2_566
O8 Dy2 O10 76.66(13) . .
O8 Dy2 O11 77.38(13) . .
O8 Dy2 O19 84.30(14) . .
O8 Dy2 C1 107.16(14) . .
O8 Dy2 C1 135.83(13) 2_566 .
O8 Dy2 C21 25.91(13) 2_566 .
O8 Dy2 C21 98.44(14) . .
O10 Dy2 Dy2 68.20(9) . 2_566
O10 Dy2 O1 69.37(13) . .
O10 Dy2 O2 75.09(12) . .
O10 Dy2 O5 130.62(13) . .
O10 Dy2 O7 74.86(13) . .
O10 Dy2 O8 68.93(12) . 2_566
O10 Dy2 O19 138.22(13) . .
O10 Dy2 C1 68.36(13) . .
O10 Dy2 C21 69.63(13) . .
O11 Dy2 Dy2 68.51(9) . 2_566
O11 Dy2 O1 141.05(13) . .
O11 Dy2 O2 145.91(12) . .
O11 Dy2 O5 78.96(12) . .
O11 Dy2 O7 89.80(13) . .
O11 Dy2 O8 68.72(13) . 2_566
O11 Dy2 O10 135.07(12) . .
O11 Dy2 O19 73.62(14) . .
O11 Dy2 C1 155.45(14) . .
O11 Dy2 C21 78.75(14) . .
O19 Dy2 Dy2 116.03(11) . 2_566
O19 Dy2 O1 71.51(14) . .
O19 Dy2 O2 92.89(13) . .
O19 Dy2 O5 75.78(14) . .
O19 Dy2 O7 144.55(13) . .
O19 Dy2 O8 139.26(13) . 2_566
O19 Dy2 C1 82.73(15) . .
O19 Dy2 C21 150.94(14) . .
C1 Dy2 Dy2 130.08(10) . 2_566
C1 Dy2 C21 123.11(15) . .
C21 Dy2 Dy2 59.72(11) . 2_566
O19 S1A C61 100.4(4) . .
O19 S1A C62 111.0(4) . .
C62 S1A C61 98.0(5) . .
O19 S1B C61 104.7(4) . .
O19 S1B C62 116.3(5) . .
C62 S1B C61 102.7(6) . .
C1 O1 Dy2 93.2(3) . .
Dy1 O2 Dy2 114.27(13) . .
C1 O2 Dy1 134.5(3) . .
C1 O2 Dy2 93.1(3) . .
C6 O3 C10 116.8(6) . .
C11 O4 Dy1 95.1(3) . .
Dy2 O5 Dy1 111.80(13) . .
C11 O5 Dy1 94.0(3) . .
C11 O5 Dy2 134.2(3) . .
C16 O6 C20 117.6(5) . .
C21 O7 Dy2 97.1(3) . .
Dy2 O8 Dy2 106.98(13) . 2_566
C21 O8 Dy2 157.5(4) 2_566 .
C21 O8 Dy2 92.4(3) 2_566 2_566
C26 O9 C30 117.4(7) . .
C31 O10 Dy2 135.5(3) . .
C31 O11 Dy2 136.8(3) 2_566 .
C36 O12 C40 117.0(7) . .
C41 O13 Dy1 99.6(3) . .
Dy1 O14 Dy1 105.50(13) . 2_556
C41 O14 Dy1 88.4(3) 2_556 2_556
C41 O14 Dy1 165.1(4) 2_556 .
C46 O15 C50 117.4(5) . .
C51 O16 Dy1 137.4(4) 2_556 .
C51 O17 Dy1 137.0(4) . .
C56 O18 C60 118.1(8) . .
S1A O19 Dy2 133.8(3) . .
S1B O19 Dy2 135.3(3) . .
Dy1 O20 H20A 112.2 . .
Dy1 O20 H20B 111.5 . .
H20A O20 H20B 106.8 . .
O1 C1 Dy2 60.7(2) . .
O1 C1 O2 120.2(4) . .
O1 C1 C2 121.5(5) . .
O2 C1 Dy2 59.8(2) . .
O2 C1 C2 118.3(5) . .
C2 C1 Dy2 173.2(4) . .
C1 C2 H2 119.2 . .
C3 C2 C1 121.6(5) . .
C3 C2 H2 119.2 . .
C2 C3 H3 116.3 . .
C2 C3 C4 127.4(6) . .
C4 C3 H3 116.3 . .
C5 C4 C3 118.7(6) . .
C5 C4 C9 117.9(6) . .
C9 C4 C3 123.4(6) . .
C4 C5 H5 119.0 . .
C4 C5 C6 121.9(6) . .
C6 C5 H5 119.0 . .
O3 C6 C5 115.6(6) . .
O3 C6 C7 125.1(6) . .
C7 C6 C5 119.4(6) . .
C6 C7 H7 120.6 . .
C6 C7 C8 118.8(6) . .
C8 C7 H7 120.6 . .
C7 C8 H8 118.9 . .
C9 C8 C7 122.2(7) . .
C9 C8 H8 118.9 . .
C4 C9 H9 120.1 . .
C8 C9 C4 119.8(7) . .
C8 C9 H9 120.1 . .
O3 C10 H10A 109.5 . .
O3 C10 H10B 109.5 . .
O3 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O4 C11 Dy1 59.7(3) . .
O4 C11 O5 119.2(4) . .
O4 C11 C12 121.8(5) . .
O5 C11 Dy1 59.5(2) . .
O5 C11 C12 118.9(5) . .
C12 C11 Dy1 177.0(4) . .
C11 C12 H12 119.5 . .
C13 C12 C11 120.9(5) . .
C13 C12 H12 119.5 . .
C12 C13 H13 116.1 . .
C12 C13 C14 127.8(5) . .
C14 C13 H13 116.1 . .
C15 C14 C13 118.0(5) . .
C15 C14 C19 119.0(5) . .
C19 C14 C13 123.0(5) . .
C14 C15 H15 119.6 . .
C14 C15 C16 120.9(6) . .
C16 C15 H15 119.6 . .
O6 C16 C15 115.3(6) . .
O6 C16 C17 125.0(5) . .
C17 C16 C15 119.8(6) . .
C16 C17 H17 120.4 . .
C16 C17 C18 119.3(6) . .
C18 C17 H17 120.4 . .
C17 C18 H18 119.2 . .
C19 C18 C17 121.6(6) . .
C19 C18 H18 119.2 . .
C14 C19 H19 120.3 . .
C18 C19 C14 119.5(6) . .
C18 C19 H19 120.3 . .
O6 C20 H20C 109.5 . .
O6 C20 H20D 109.5 . .
O6 C20 H20E 109.5 . .
H20C C20 H20D 109.5 . .
H20C C20 H20E 109.5 . .
H20D C20 H20E 109.5 . .
O7 C21 Dy2 57.8(3) . .
O7 C21 O8 119.5(5) . 2_566
O7 C21 C22 122.9(5) . .
O8 C21 Dy2 61.7(3) 2_566 .
O8 C21 C22 117.6(5) 2_566 .
C22 C21 Dy2 178.5(4) . .
C21 C22 H22 118.5 . .
C23 C22 C21 123.0(5) . .
C23 C22 H22 118.5 . .
C22 C23 H23 116.8 . .
C22 C23 C24 126.4(6) . .
C24 C23 H23 116.8 . .
C25 C24 C23 119.6(6) . .
C29 C24 C23 122.4(6) . .
C29 C24 C25 118.0(6) . .
C24 C25 H25 119.6 . .
C26 C25 C24 120.8(7) . .
C26 C25 H25 119.6 . .
O9 C26 C25 115.1(7) . .
O9 C26 C27 125.4(6) . .
C25 C26 C27 119.5(7) . .
C26 C27 H27 120.0 . .
C28 C27 C26 120.0(7) . .
C28 C27 H27 120.0 . .
C27 C28 H28 119.8 . .
C27 C28 C29 120.4(8) . .
C29 C28 H28 119.8 . .
C24 C29 H29 119.4 . .
C28 C29 C24 121.2(7) . .
C28 C29 H29 119.4 . .
O9 C30 H30A 109.5 . .
O9 C30 H30B 109.5 . .
O9 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O10 C31 O11 125.8(5) . 2_566
O10 C31 C32 119.7(5) . .
O11 C31 C32 114.5(5) 2_566 .
C31 C32 H32 118.5 . .
C33 C32 C31 123.0(6) . .
C33 C32 H32 118.5 . .
C32 C33 H33 117.1 . .
C32 C33 C34 125.7(6) . .
C34 C33 H33 117.1 . .
C35 C34 C33 119.1(6) . .
C39 C34 C33 121.7(6) . .
C39 C34 C35 119.1(6) . .
C34 C35 H35 119.9 . .
C36 C35 C34 120.1(8) . .
C36 C35 H35 119.9 . .
O12 C36 C35 125.3(9) . .
O12 C36 C37 115.0(8) . .
C37 C36 C35 119.7(8) . .
C36 C37 H37 119.8 . .
C38 C37 C36 120.5(7) . .
C38 C37 H37 119.8 . .
C37 C38 H38 119.8 . .
C37 C38 C39 120.4(9) . .
C39 C38 H38 119.8 . .
C34 C39 H39 120.0 . .
C38 C39 C34 120.1(8) . .
C38 C39 H39 120.0 . .
O12 C40 H40A 109.5 . .
O12 C40 H40B 109.5 . .
O12 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O13 C41 Dy1 55.3(3) . .
O13 C41 O14 120.9(5) . 2_556
O13 C41 C42 120.6(5) . .
O14 C41 Dy1 65.6(3) 2_556 .
O14 C41 C42 118.5(5) 2_556 .
C42 C41 Dy1 175.8(4) . .
C41 C42 H42 118.8 . .
C43 C42 C41 122.4(5) . .
C43 C42 H42 118.8 . .
C42 C43 H43 116.9 . .
C42 C43 C44 126.2(5) . .
C44 C43 H43 116.9 . .
C45 C44 C43 119.7(5) . .
C45 C44 C49 117.4(5) . .
C49 C44 C43 122.9(6) . .
C44 C45 H45 119.0 . .
C44 C45 C46 122.0(6) . .
C46 C45 H45 119.0 . .
O15 C46 C45 115.5(6) . .
O15 C46 C47 124.9(6) . .
C47 C46 C45 119.6(6) . .
C46 C47 H47 120.6 . .
C46 C47 C48 118.8(6) . .
C48 C47 H47 120.6 . .
C47 C48 H48 119.0 . .
C47 C48 C49 122.1(6) . .
C49 C48 H48 119.0 . .
C44 C49 H49 119.9 . .
C48 C49 C44 120.1(6) . .
C48 C49 H49 119.9 . .
O15 C50 H50A 109.5 . .
O15 C50 H50B 109.5 . .
O15 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O16 C51 O17 126.4(5) 2_556 .
O16 C51 C52 116.6(5) 2_556 .
O17 C51 C52 116.9(5) . .
C51 C52 H52 117.5 . .
C53 C52 C51 125.0(6) . .
C53 C52 H52 117.5 . .
C52 C53 H53 116.9 . .
C52 C53 C54 126.1(6) . .
C54 C53 H53 116.9 . .
C55 C54 C53 121.7(6) . .
C59 C54 C53 119.3(6) . .
C59 C54 C55 119.0(6) . .
C54 C55 H55 119.9 . .
C54 C55 C56 120.1(7) . .
C56 C55 H55 119.9 . .
O18 C56 C55 115.2(8) . .
C57 C56 O18 124.6(7) . .
C57 C56 C55 120.2(8) . .
C56 C57 H57 120.1 . .
C56 C57 C58 119.7(7) . .
C58 C57 H57 120.1 . .
C57 C58 H58 119.8 . .
C57 C58 C59 120.4(8) . .
C59 C58 H58 119.8 . .
C54 C59 C58 120.5(8) . .
C54 C59 H59 119.7 . .
C58 C59 H59 119.7 . .
O18 C60 H60A 109.5 . .
O18 C60 H60B 109.5 . .
O18 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
S1A C61 H61A 109.5 . .
S1A C61 H61B 109.5 . .
S1A C61 H61C 109.5 . .
S1B C61 H61D 109.5 . .
S1B C61 H61E 109.5 . .
S1B C61 H61F 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
H61D C61 H61E 109.5 . .
H61D C61 H61F 109.5 . .
H61E C61 H61F 109.5 . .
S1A C62 H62A 109.5 . .
S1A C62 H62B 109.5 . .
S1A C62 H62C 109.5 . .
S1B C62 H62D 109.5 . .
S1B C62 H62E 109.5 . .
S1B C62 H62F 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
H62D C62 H62E 109.5 . .
H62D C62 H62F 109.5 . .
H62E C62 H62F 109.5 . .
C63 N1 C64 120.1(11) . .
C63 N1 C65 118.8(11) . .
C65 N1 C64 121.1(10) . .
O21 C63 N1 123.6(11) . .
O21 C63 H63 118.2 . .
N1 C63 H63 118.2 . .
N1 C64 H64A 109.5 . .
N1 C64 H64B 109.5 . .
N1 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N1 C65 H65A 109.5 . .
N1 C65 H65B 109.5 . .
N1 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy1 3.9541(6) 2_556
Dy1 O2 2.417(4) .
Dy1 O4 2.509(3) .
Dy1 O5 2.502(3) .
Dy1 O13 2.417(3) .
Dy1 O14 2.641(4) 2_556
Dy1 O14 2.321(4) .
Dy1 O16 2.301(4) .
Dy1 O17 2.356(4) .
Dy1 O20 2.435(4) .
Dy1 C11 2.895(5) .
Dy1 C41 2.899(5) .
Dy2 Dy2 3.9299(6) 2_566
Dy2 O1 2.467(3) .
Dy2 O2 2.446(3) .
Dy2 O5 2.431(4) .
Dy2 O7 2.496(3) .
Dy2 O8 2.307(4) .
Dy2 O8 2.579(4) 2_566
Dy2 O10 2.369(4) .
Dy2 O11 2.340(3) .
Dy2 O19 2.377(4) .
Dy2 C1 2.825(5) .
Dy2 C21 2.926(5) .
S1A O19 1.537(5) .
S1A C61 1.775(11) .
S1A C62 1.694(10) .
S1B O19 1.497(7) .
S1B C61 1.717(10) .
S1B C62 1.637(11) .
O1 C1 1.247(6) .
O2 C1 1.290(6) .
O3 C6 1.358(8) .
O3 C10 1.446(7) .
O4 C11 1.238(6) .
O5 C11 1.292(6) .
O6 C16 1.362(8) .
O6 C20 1.431(7) .
O7 C21 1.250(6) .
O8 Dy2 2.579(4) 2_566
O8 C21 1.280(6) 2_566
O9 C26 1.365(9) .
O9 C30 1.437(8) .
O10 C31 1.242(6) .
O11 C31 1.277(6) 2_566
O12 C36 1.357(9) .
O12 C40 1.389(12) .
O13 C41 1.247(6) .
O14 Dy1 2.641(4) 2_556
O14 C41 1.272(6) 2_556
O15 C46 1.365(8) .
O15 C50 1.436(8) .
O16 C51 1.250(7) 2_556
O17 C51 1.259(6) .
O18 C56 1.386(10) .
O18 C60 1.428(10) .
O20 H20A 0.9029 .
O20 H20B 0.9011 .
C1 C2 1.475(7) .
C2 H2 0.9300 .
C2 C3 1.322(8) .
C3 H3 0.9300 .
C3 C4 1.458(8) .
C4 C5 1.389(9) .
C4 C9 1.390(9) .
C5 H5 0.9300 .
C5 C6 1.397(8) .
C6 C7 1.368(10) .
C7 H7 0.9300 .
C7 C8 1.388(10) .
C8 H8 0.9300 .
C8 C9 1.373(9) .
C9 H9 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.473(7) .
C12 H12 0.9300 .
C12 C13 1.330(7) .
C13 H13 0.9300 .
C13 C14 1.477(7) .
C14 C15 1.385(8) .
C14 C19 1.393(8) .
C15 H15 0.9300 .
C15 C16 1.392(8) .
C16 C17 1.369(9) .
C17 H17 0.9300 .
C17 C18 1.386(9) .
C18 H18 0.9300 .
C18 C19 1.371(8) .
C19 H19 0.9300 .
C20 H20C 0.9600 .
C20 H20D 0.9600 .
C20 H20E 0.9600 .
C21 O8 1.280(6) 2_566
C21 C22 1.467(7) .
C22 H22 0.9300 .
C22 C23 1.322(8) .
C23 H23 0.9300 .
C23 C24 1.464(8) .
C24 C25 1.394(9) .
C24 C29 1.384(9) .
C25 H25 0.9300 .
C25 C26 1.391(9) .
C26 C27 1.391(11) .
C27 H27 0.9300 .
C27 C28 1.361(11) .
C28 H28 0.9300 .
C28 C29 1.383(9) .
C29 H29 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O11 1.277(6) 2_566
C31 C32 1.494(7) .
C32 H32 0.9300 .
C32 C33 1.316(8) .
C33 H33 0.9300 .
C33 C34 1.482(8) .
C34 C35 1.388(9) .
C34 C39 1.385(10) .
C35 H35 0.9300 .
C35 C36 1.383(10) .
C36 C37 1.375(12) .
C37 H37 0.9300 .
C37 C38 1.362(13) .
C38 H38 0.9300 .
C38 C39 1.376(10) .
C39 H39 0.9300 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 O14 1.272(6) 2_556
C41 C42 1.483(7) .
C42 H42 0.9300 .
C42 C43 1.322(8) .
C43 H43 0.9300 .
C43 C44 1.468(7) .
C44 C45 1.377(8) .
C44 C49 1.391(8) .
C45 H45 0.9300 .
C45 C46 1.399(8) .
C46 C47 1.365(9) .
C47 H47 0.9300 .
C47 C48 1.370(10) .
C48 H48 0.9300 .
C48 C49 1.378(9) .
C49 H49 0.9300 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 O16 1.250(7) 2_556
C51 C52 1.490(8) .
C52 H52 0.9300 .
C52 C53 1.301(8) .
C53 H53 0.9300 .
C53 C54 1.479(8) .
C54 C55 1.385(10) .
C54 C59 1.373(10) .
C55 H55 0.9300 .
C55 C56 1.393(9) .
C56 C57 1.367(12) .
C57 H57 0.9300 .
C57 C58 1.372(12) .
C58 H58 0.9300 .
C58 C59 1.384(10) .
C59 H59 0.9300 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C61 H61D 0.9600 .
C61 H61E 0.9600 .
C61 H61F 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C62 H62D 0.9600 .
C62 H62E 0.9600 .
C62 H62F 0.9600 .
O21 C63 1.234(11) .
N1 C63 1.311(12) .
N1 C64 1.432(14) .
N1 C65 1.409(14) .
C63 H63 0.9300 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
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_4
Dy1 O2 C1 Dy2 129.0(4) . .
Dy1 O2 C1 O1 122.3(5) . .
Dy1 O2 C1 C2 -58.4(7) . .
Dy1 O4 C11 O5 0.3(5) . .
Dy1 O4 C11 C12 176.9(4) . .
Dy1 O5 C11 O4 -0.3(5) . .
Dy1 O5 C11 C12 -177.0(4) . .
Dy1 O13 C41 O14 0.2(6) . 2_556
Dy1 O13 C41 C42 -179.1(4) . .
Dy1 O17 C51 O16 -1.9(9) . 2_556
Dy1 O17 C51 C52 178.5(4) . .
Dy2 O1 C1 O2 6.6(5) . .
Dy2 O1 C1 C2 -172.6(5) . .
Dy2 O2 C1 O1 -6.7(5) . .
Dy2 O2 C1 C2 172.5(4) . .
Dy2 O5 C11 Dy1 -126.0(4) . .
Dy2 O5 C11 O4 -126.3(4) . .
Dy2 O5 C11 C12 57.0(7) . .
Dy2 O7 C21 O8 1.3(5) . 2_566
Dy2 O7 C21 C22 -178.5(4) . .
Dy2 O10 C31 O11 22.3(8) . 2_566
Dy2 O10 C31 C32 -158.5(4) . .
O1 C1 C2 C3 13.2(9) . .
O2 C1 C2 C3 -166.0(6) . .
O3 C6 C7 C8 -179.8(9) . .
O4 C11 C12 C13 -11.9(8) . .
O5 C11 C12 C13 164.7(5) . .
O6 C16 C17 C18 178.3(7) . .
O7 C21 C22 C23 -6.0(9) . .
O8 C21 C22 C23 174.2(5) 2_566 .
O9 C26 C27 C28 178.7(7) . .
O10 C31 C32 C33 13.1(9) . .
O11 C31 C32 C33 -167.6(6) 2_566 .
O12 C36 C37 C38 -179.4(9) . .
O13 C41 C42 C43 10.7(9) . .
O14 C41 C42 C43 -168.6(6) 2_556 .
O15 C46 C47 C48 -179.8(8) . .
O16 C51 C52 C53 -172.5(6) 2_556 .
O17 C51 C52 C53 7.1(9) . .
O18 C56 C57 C58 179.9(8) . .
C1 C2 C3 C4 -179.7(6) . .
C2 C3 C4 C5 178.7(7) . .
C2 C3 C4 C9 -0.1(12) . .
C3 C4 C5 C6 -178.0(7) . .
C3 C4 C9 C8 177.8(8) . .
C4 C5 C6 O3 179.4(8) . .
C4 C5 C6 C7 -0.2(13) . .
C5 C4 C9 C8 -1.0(13) . .
C5 C6 C7 C8 -0.2(14) . .
C6 C7 C8 C9 0.1(15) . .
C7 C8 C9 C4 0.5(14) . .
C9 C4 C5 C6 0.9(12) . .
C10 O3 C6 C5 -179.9(8) . .
C10 O3 C6 C7 -0.3(13) . .
C11 C12 C13 C14 -174.1(5) . .
C12 C13 C14 C15 175.5(6) . .
C12 C13 C14 C19 -2.8(10) . .
C13 C14 C15 C16 -178.4(6) . .
C13 C14 C19 C18 177.5(6) . .
C14 C15 C16 O6 -178.9(6) . .
C14 C15 C16 C17 1.5(10) . .
C15 C14 C19 C18 -0.7(10) . .
C15 C16 C17 C18 -2.1(11) . .
C16 C17 C18 C19 1.4(11) . .
C17 C18 C19 C14 0.0(11) . .
C19 C14 C15 C16 0.0(10) . .
C20 O6 C16 C15 -178.5(7) . .
C20 O6 C16 C17 1.0(11) . .
C21 C22 C23 C24 179.3(5) . .
C22 C23 C24 C25 170.1(6) . .
C22 C23 C24 C29 -10.8(10) . .
C23 C24 C25 C26 179.2(6) . .
C23 C24 C29 C28 -178.2(7) . .
C24 C25 C26 O9 -178.9(6) . .
C24 C25 C26 C27 -1.1(10) . .
C25 C24 C29 C28 0.9(11) . .
C25 C26 C27 C28 1.2(11) . .
C26 C27 C28 C29 -0.2(12) . .
C27 C28 C29 C24 -0.8(12) . .
C29 C24 C25 C26 0.1(10) . .
C30 O9 C26 C25 -178.9(6) . .
C30 O9 C26 C27 3.5(11) . .
C31 C32 C33 C34 178.6(5) . .
C32 C33 C34 C35 -179.8(6) . .
C32 C33 C34 C39 1.9(11) . .
C33 C34 C35 C36 -178.7(6) . .
C33 C34 C39 C38 -179.4(8) . .
C34 C35 C36 O12 -179.4(7) . .
C34 C35 C36 C37 -2.4(12) . .
C35 C34 C39 C38 2.3(13) . .
C35 C36 C37 C38 3.2(15) . .
C36 C37 C38 C39 -1.2(16) . .
C37 C38 C39 C34 -1.6(15) . .
C39 C34 C35 C36 -0.4(11) . .
C40 O12 C36 C35 5.4(14) . .
C40 O12 C36 C37 -171.8(9) . .
C41 C42 C43 C44 178.2(6) . .
C42 C43 C44 C45 -164.6(7) . .
C42 C43 C44 C49 15.6(11) . .
C43 C44 C45 C46 179.8(6) . .
C43 C44 C49 C48 -179.7(7) . .
C44 C45 C46 O15 179.9(7) . .
C44 C45 C46 C47 0.3(12) . .
C45 C44 C49 C48 0.5(12) . .
C45 C46 C47 C48 -0.2(12) . .
C46 C47 C48 C49 0.3(14) . .
C47 C48 C49 C44 -0.4(14) . .
C49 C44 C45 C46 -0.4(11) . .
C50 O15 C46 C45 176.8(7) . .
C50 O15 C46 C47 -3.6(12) . .
C51 C52 C53 C54 172.4(6) . .
C52 C53 C54 C55 17.9(10) . .
C52 C53 C54 C59 -160.4(7) . .
C53 C54 C55 C56 -176.4(6) . .
C53 C54 C59 C58 176.5(6) . .
C54 C55 C56 O18 178.4(7) . .
C54 C55 C56 C57 0.1(11) . .
C55 C54 C59 C58 -1.8(10) . .
C55 C56 C57 C58 -1.9(12) . .
C56 C57 C58 C59 1.9(12) . .
C57 C58 C59 C54 0.0(11) . .
C59 C54 C55 C56 1.8(10) . .
C60 O18 C56 C55 165.1(8) . .
C60 O18 C56 C57 -16.6(13) . .
C61 S1A O19 Dy2 175.2(4) . .
C61 S1B O19 Dy2 -177.1(5) . .
C62 S1A O19 Dy2 72.4(5) . .
C62 S1B O19 Dy2 -64.6(7) . .
C64 N1 C63 O21 176.8(10) . .
C65 N1 C63 O21 -2.5(18) . .
