#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:48:55 +0300 (Sat, 06 May 2017) $
#$Revision: 196351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/41/1544182.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_1544182
loop_
_publ_author_name
'Pineda, Eufemio Moreno'
'Lan, Yanhua'
'Fuhr, Olaf'
'Wernsdorfer, Wolfgang'
'Ruben, Mario'
_publ_section_title
;
 Exchange-bias quantum tunnelling in a CO2-based Dy4-single molecule
 magnet.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              1178
_journal_page_last               1185
_journal_paper_doi               10.1039/c6sc03184f
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C84 H168 Dy4 N12 O24, 3(C7 H8)'
_chemical_formula_sum            'C105 H192 Dy4 N12 O24'
_chemical_formula_weight         2656.69
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-24
_audit_creation_method
;
Olex2 1.2
(compiled Sep 16 2015 11:44:03 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-06-07 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.985(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.1117(11)
_cell_length_b                   20.1279(6)
_cell_length_c                   22.8674(10)
_cell_measurement_reflns_used    59399
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.23
_cell_volume                     12438.7(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41630
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.782
_diffrn_reflns_theta_min         2.226
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  0.7085
_exptl_absorpt_correction_T_min  0.4286
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             5448
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.855
_refine_diff_density_min         -3.850
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11718
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0723
_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)+(0.1490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8356
_reflns_number_total             11718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc03184f2.cif
_cod_data_source_block           Dy4
_cod_depositor_comments
;Adding full bibliography for 1544182.cif.

 Adding full bibliography for 1544182.cif.
;
_cod_database_code               1544182
_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.
;
_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
2. Rigid body (RIGU) restrains
 C14S, C9S, C8S, C11S, C10S, C13S, C12S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C8S(0.5) H8SA(0.5) H8SB(0.5) H8SC(0.5) C9S(0.5) C14S(0.5)
 H14S(0.5) C13S(0.5) H13S(0.5) C12S(0.5) H12S(0.5) C11S(0.5) H11S(0.5)
 C10S(0.5) H10S(0.5)
4.a Ternary CH refined with riding coordinates:
 C37(H37), C23(H23), C33(H33), C40(H40), C2(H2), C16(H16), C26(H26), C19(H19),
 C12(H12), C5(H5), C30(H30), C9(H9)
4.b Aromatic/amide H refined with riding coordinates:
 C6S(H6S), C3S(H3S), C4S(H4S), C7S(H7S), C5S(H5S), C14S(H14S), C13S(H13S),
 C12S(H12S), C11S(H11S), C10S(H10S)
4.c Fitted hexagon refined as free rotating group:
 C9S(C14S,C13S,C12S,C11S,C10S)
4.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C39(H39A,H39B,H39C), C18(H18A,H18B,H18C), C35(H35A,H35B,
 H35C), C38(H38A,H38B,H38C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C34(H34A,
 H34B,H34C), C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C41(H41A,H41B,H41C),
 C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
  C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C),
 C28(H28A,H28B,H28C), C17(H17A,H17B,H17C), C3(H3A,H3B,H3C), C42(H42A,H42B,H42C),
  C31(H31A,H31B,H31C), C1S(H1SA,H1SB,H1SC), C8S(H8SA,H8SB,H8SC)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_solvent_exptl_crystal_recrystallization_method Toluene
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.07709(2) 0.69378(2) 0.34128(2) 0.02685(14) Uani 1 1 d . . . . .
Dy1 Dy 0.07099(2) 0.80727(2) 0.20453(2) 0.02662(14) Uani 1 1 d . . . . .
O5 O 0.06208(19) 0.6943(2) 0.2339(2) 0.0301(11) Uani 1 1 d . . . . .
O10 O 0.15032(18) 0.7770(3) 0.2495(2) 0.0379(12) Uani 1 1 d . . . . .
O7 O 0.06354(19) 0.8040(2) 0.3055(2) 0.0269(10) Uani 1 1 d . . . . .
O11 O 0.0999(2) 0.9139(3) 0.2380(2) 0.0378(12) Uani 1 1 d . . . . .
O8 O 0.00061(18) 0.8643(3) 0.3166(2) 0.0336(11) Uani 1 1 d . . . . .
O3 O 0.0445(2) 0.7418(3) 0.4107(2) 0.0386(12) Uani 1 1 d . . . . .
O6 O -0.00482(18) 0.6397(3) 0.1795(2) 0.0336(11) Uani 1 1 d . . . . .
O1 O 0.10102(19) 0.5829(3) 0.3355(2) 0.0364(12) Uani 1 1 d . . . . .
O2 O 0.1186(2) 0.6312(3) 0.4255(2) 0.0434(13) Uani 1 1 d . . . . .
O9 O 0.15502(19) 0.7223(3) 0.3361(2) 0.0351(11) Uani 1 1 d . . . . .
O12 O 0.1058(2) 0.8800(3) 0.1485(2) 0.0409(13) Uani 1 1 d . . . . .
O4 O -0.03657(19) 0.7625(3) 0.3890(2) 0.0383(12) Uani 1 1 d . . . . .
N6 N 0.1343(3) 0.5204(3) 0.4206(3) 0.0447(17) Uani 1 1 d . . . . .
N5 N 0.0079(2) 0.7475(4) 0.4870(3) 0.0417(16) Uani 1 1 d . . . . .
N4 N 0.0701(2) 0.5987(3) 0.1828(3) 0.0379(15) Uani 1 1 d . . . . .
N2 N 0.0784(2) 0.8957(3) 0.3677(3) 0.0330(14) Uani 1 1 d . . . . .
N3 N 0.2243(2) 0.7517(4) 0.3120(3) 0.0431(16) Uani 1 1 d . . . . .
N1 N 0.1351(3) 0.9823(3) 0.1824(3) 0.0459(17) Uani 1 1 d . . . . .
C27 C 0.0168(4) 0.5657(5) 0.0799(4) 0.051(2) Uani 1 1 d . . . . .
H27A H -0.0149 0.5830 0.0837 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.0107 0.5275 0.0523 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.0340 0.6005 0.0637 0.076 Uiso 1 1 calc GR . . . .
C39 C 0.1060(4) 0.4048(5) 0.4074(6) 0.078(3) Uani 1 1 d . . . . .
H39A H 0.1245 0.3948 0.4495 0.117 Uiso 1 1 calc GR . . . .
H39B H 0.1051 0.3652 0.3821 0.117 Uiso 1 1 calc GR . . . .
H39C H 0.0722 0.4180 0.4060 0.117 Uiso 1 1 calc GR . . . .
C37 C 0.1308(3) 0.4599(4) 0.3839(5) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.1091 0.4710 0.3425 0.063 Uiso 1 1 calc R . . . .
C23 C 0.1252(3) 0.6051(4) 0.2047(4) 0.0427(19) Uani 1 1 d . . . . .
H23 H 0.1333 0.6375 0.2391 0.051 Uiso 1 1 calc R . . . .
C18 C 0.2523(4) 0.7527(6) 0.4239(4) 0.067(3) Uani 1 1 d . . . . .
H18A H 0.2576 0.8006 0.4216 0.100 Uiso 1 1 calc GR . . . .
H18B H 0.2776 0.7340 0.4583 0.100 Uiso 1 1 calc GR . . . .
H18C H 0.2194 0.7447 0.4295 0.100 Uiso 1 1 calc GR . . . .
C35 C -0.0787(5) 0.7196(7) 0.4905(6) 0.075(3) Uani 1 1 d . . . . .
H35A H -0.0936 0.7248 0.4467 0.112 Uiso 1 1 calc GR . . . .
H35B H -0.1031 0.7310 0.5123 0.112 Uiso 1 1 calc GR . . . .
H35C H -0.0679 0.6735 0.4994 0.112 Uiso 1 1 calc GR . . . .
C38 C 0.1801(4) 0.4393(6) 0.3755(6) 0.072(3) Uani 1 1 d . . . . .
H38A H 0.1938 0.4760 0.3571 0.109 Uiso 1 1 calc GR . . . .
H38B H 0.1756 0.4004 0.3489 0.109 Uiso 1 1 calc GR . . . .
H38C H 0.2028 0.4283 0.4152 0.109 Uiso 1 1 calc GR . . . .
C36 C 0.1183(3) 0.5797(4) 0.3942(4) 0.0356(16) Uani 1 1 d . . . . .
C29 C 0.0051(3) 0.7500(4) 0.4268(3) 0.0329(16) Uani 1 1 d . . . . .
C33 C -0.0343(4) 0.7656(5) 0.5109(4) 0.052(2) Uani 1 1 d . . . . .
H33 H -0.0219 0.7590 0.5558 0.062 Uiso 1 1 calc R . . . .
C10 C 0.1630(4) 0.9373(6) 0.3806(5) 0.062(3) Uani 1 1 d . . . . .
H10A H 0.1499 0.9570 0.3401 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.1968 0.9215 0.3851 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.1633 0.9708 0.4118 0.093 Uiso 1 1 calc GR . . . .
C13 C 0.0360(4) 1.0032(4) 0.3424(4) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.0587 1.0114 0.3175 0.083 Uiso 1 1 calc GR . . . .
H13B H 0.0296 1.0450 0.3609 0.083 Uiso 1 1 calc GR . . . .
H13C H 0.0048 0.9853 0.3167 0.083 Uiso 1 1 calc GR . . . .
C34 C -0.0472(4) 0.8383(5) 0.5028(5) 0.065(3) Uani 1 1 d . . . . .
H34A H -0.0204 0.8647 0.5288 0.098 Uiso 1 1 calc GR . . . .
H34B H -0.0779 0.8466 0.5142 0.098 Uiso 1 1 calc GR . . . .
H34C H -0.0520 0.8508 0.4602 0.098 Uiso 1 1 calc GR . . . .
C1 C 0.1131(3) 0.9250(4) 0.1896(4) 0.0394(18) Uani 1 1 d . . . . .
C14 C 0.0261(3) 0.9373(5) 0.4318(4) 0.052(2) Uani 1 1 d . . . . .
H14A H -0.0056 0.9203 0.4067 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.0205 0.9775 0.4532 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.0421 0.9034 0.4616 0.078 Uiso 1 1 calc GR . . . .
C40 C 0.1604(4) 0.5167(5) 0.4860(4) 0.053(2) Uani 1 1 d . . . . .
H40 H 0.1718 0.4697 0.4943 0.064 Uiso 1 1 calc R . . . .
C25 C 0.1495(4) 0.5396(5) 0.2280(4) 0.055(2) Uani 1 1 d . . . . .
H25A H 0.1345 0.5217 0.2586 0.083 Uiso 1 1 calc GR . . . .
H25B H 0.1850 0.5466 0.2463 0.083 Uiso 1 1 calc GR . . . .
H25C H 0.1446 0.5082 0.1941 0.083 Uiso 1 1 calc GR . . . .
C2 C 0.1534(4) 0.9940(5) 0.1279(4) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.1705 1.0381 0.1341 0.073 Uiso 1 1 calc R . . . .
C16 C 0.2555(3) 0.7213(5) 0.3678(4) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.2904 0.7284 0.3663 0.059 Uiso 1 1 calc R . . . .
C41 C 0.2066(4) 0.5596(6) 0.5027(5) 0.075(3) Uani 1 1 d . . . . .
H41A H 0.2295 0.5447 0.4799 0.113 Uiso 1 1 calc GR . . . .
H41B H 0.2227 0.5559 0.5464 0.113 Uiso 1 1 calc GR . . . .
H41C H 0.1975 0.6061 0.4925 0.113 Uiso 1 1 calc GR . . . .
C8 C 0.0461(3) 0.8537(3) 0.3289(3) 0.0277(14) Uani 1 1 d . . . . .
C11 C 0.1455(3) 0.8558(5) 0.4549(4) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.1396 0.8917 0.4811 0.080 Uiso 1 1 calc GR . . . .
H11B H 0.1806 0.8439 0.4671 0.080 Uiso 1 1 calc GR . . . .
H11C H 0.1256 0.8169 0.4591 0.080 Uiso 1 1 calc GR . . . .
C6 C 0.1977(4) 1.0419(7) 0.2607(5) 0.076(3) Uani 1 1 d . . . . .
H6A H 0.2120 0.9986 0.2753 0.115 Uiso 1 1 calc GR . . . .
H6B H 0.2021 1.0723 0.2953 0.115 Uiso 1 1 calc GR . . . .
H6C H 0.2144 1.0601 0.2318 0.115 Uiso 1 1 calc GR . . . .
C26 C 0.0491(3) 0.5439(4) 0.1434(4) 0.0431(19) Uani 1 1 d . . . . .
H26 H 0.0777 0.5189 0.1361 0.052 Uiso 1 1 calc R . . . .
C19 C 0.2491(3) 0.7872(6) 0.2725(4) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.2222 0.8033 0.2369 0.064 Uiso 1 1 calc R . . . .
C22 C 0.0422(3) 0.6448(3) 0.1992(3) 0.0293(15) Uani 1 1 d . . . . .
C20 C 0.2818(4) 0.7452(7) 0.2472(5) 0.075(3) Uani 1 1 d . . . . .
H20A H 0.3124 0.7358 0.2789 0.113 Uiso 1 1 calc GR . . . .
H20B H 0.2897 0.7687 0.2135 0.113 Uiso 1 1 calc GR . . . .
H20C H 0.2649 0.7034 0.2323 0.113 Uiso 1 1 calc GR . . . .
C12 C 0.0590(3) 0.9537(4) 0.3919(3) 0.0375(17) Uani 1 1 d . . . . .
H12 H 0.0885 0.9766 0.4189 0.045 Uiso 1 1 calc R . . . .
C5 C 0.1423(4) 1.0338(5) 0.2291(5) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.1260 1.0183 0.2603 0.070 Uiso 1 1 calc R . . . .
C21 C 0.2752(5) 0.8496(6) 0.3042(7) 0.089(4) Uani 1 1 d . . . . .
H21A H 0.2509 0.8791 0.3142 0.134 Uiso 1 1 calc GR . . . .
H21B H 0.2912 0.8727 0.2770 0.134 Uiso 1 1 calc GR . . . .
H21C H 0.3002 0.8369 0.3416 0.134 Uiso 1 1 calc GR . . . .
C7 C 0.1189(5) 1.0982(6) 0.2042(7) 0.091(4) Uani 1 1 d . . . . .
H7A H 0.1306 1.1114 0.1694 0.137 Uiso 1 1 calc GR . . . .
H7B H 0.1278 1.1324 0.2358 0.137 Uiso 1 1 calc GR . . . .
H7C H 0.0828 1.0929 0.1912 0.137 Uiso 1 1 calc GR . . . .
C15 C 0.1746(3) 0.7506(4) 0.2997(3) 0.0340(16) Uani 1 1 d . . . . .
C4 C 0.1095(5) 1.0009(7) 0.0702(5) 0.087(4) Uani 1 1 d . . . . .
H4A H 0.0918 0.9585 0.0617 0.131 Uiso 1 1 calc GR . . . .
H4B H 0.1220 1.0131 0.0356 0.131 Uiso 1 1 calc GR . . . .
H4C H 0.0869 1.0354 0.0766 0.131 Uiso 1 1 calc GR . . . .
C24 C 0.1452(4) 0.6328(5) 0.1542(5) 0.054(2) Uani 1 1 d . . . . .
H24A H 0.1413 0.5996 0.1219 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.1803 0.6438 0.1707 0.082 Uiso 1 1 calc GR . . . .
H24C H 0.1267 0.6730 0.1375 0.082 Uiso 1 1 calc GR . . . .
C30 C 0.0538(4) 0.7250(6) 0.5315(4) 0.062(3) Uani 1 1 d . . . . .
H30 H 0.0764 0.7114 0.5066 0.074 Uiso 1 1 calc R . . . .
C9 C 0.1306(3) 0.8793(4) 0.3879(3) 0.0364(17) Uani 1 1 d . . . . .
H9 H 0.1368 0.8418 0.3622 0.044 Uiso 1 1 calc R . . . .
C32 C 0.0798(5) 0.7786(7) 0.5706(5) 0.077(3) Uani 1 1 d . . . . .
H32A H 0.0783 0.8192 0.5465 0.115 Uiso 1 1 calc GR . . . .
H32B H 0.1144 0.7659 0.5884 0.115 Uiso 1 1 calc GR . . . .
H32C H 0.0640 0.7866 0.6032 0.115 Uiso 1 1 calc GR . . . .
C28 C 0.0226(4) 0.4962(4) 0.1735(5) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.0409 0.4915 0.2165 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.0202 0.4529 0.1534 0.082 Uiso 1 1 calc GR . . . .
H28C H -0.0107 0.5131 0.1704 0.082 Uiso 1 1 calc GR . . . .
C17 C 0.2485(4) 0.6454(5) 0.3673(5) 0.066(3) Uani 1 1 d . . . . .
H17A H 0.2168 0.6349 0.3753 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.2755 0.6252 0.3988 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.2486 0.6278 0.3274 0.099 Uiso 1 1 calc GR . . . .
C3 C 0.1905(5) 0.9450(8) 0.1215(6) 0.089(4) Uani 1 1 d . . . . .
H3A H 0.2176 0.9437 0.1591 0.133 Uiso 1 1 calc GR . . . .
H3B H 0.2036 0.9578 0.0876 0.133 Uiso 1 1 calc GR . . . .
H3C H 0.1752 0.9011 0.1136 0.133 Uiso 1 1 calc GR . . . .
C42 C 0.1259(5) 0.5303(7) 0.5256(5) 0.084(4) Uani 1 1 d . . . . .
H42A H 0.1147 0.5766 0.5204 0.126 Uiso 1 1 calc GR . . . .
H42B H 0.1435 0.5224 0.5684 0.126 Uiso 1 1 calc GR . . . .
H42C H 0.0972 0.5007 0.5136 0.126 Uiso 1 1 calc GR . . . .
C31 C 0.0461(5) 0.6631(6) 0.5649(5) 0.074(3) Uani 1 1 d . . . . .
H31A H 0.0251 0.6734 0.5914 0.111 Uiso 1 1 calc GR . . . .
H31B H 0.0782 0.6466 0.5895 0.111 Uiso 1 1 calc GR . . . .
H31C H 0.0302 0.6289 0.5354 0.111 Uiso 1 1 calc GR . . . .
C6S C 0.2824(5) 0.6087(7) 0.0628(6) 0.086(4) Uani 1 1 d . . . . .
H6S H 0.2722 0.5646 0.0504 0.103 Uiso 1 1 calc R . . . .
C2S C 0.2605(4) 0.7204(6) 0.0792(5) 0.065(3) Uani 1 1 d . . . . .
C3S C 0.3105(4) 0.7363(6) 0.0981(5) 0.067(3) Uani 1 1 d . . . . .
H3S H 0.3204 0.7804 0.1105 0.081 Uiso 1 1 calc R . . . .
C4S C 0.3454(5) 0.6896(6) 0.0988(6) 0.079(4) Uani 1 1 d . . . . .
H4S H 0.3793 0.7015 0.1127 0.094 Uiso 1 1 calc R . . . .
C7S C 0.2468(5) 0.6561(7) 0.0634(6) 0.082(4) Uani 1 1 d . . . . .
H7S H 0.2129 0.6440 0.0529 0.099 Uiso 1 1 calc R . . . .
C1S C 0.2216(6) 0.7719(8) 0.0802(7) 0.095(4) Uani 1 1 d . . . . .
H1SA H 0.2376 0.8122 0.1005 0.143 Uiso 1 1 calc GR . . . .
H1SB H 0.1991 0.7543 0.1023 0.143 Uiso 1 1 calc GR . . . .
H1SC H 0.2029 0.7826 0.0384 0.143 Uiso 1 1 calc GR . . . .
C5S C 0.3329(6) 0.6241(7) 0.0799(7) 0.093(4) Uani 1 1 d . . . . .
H5S H 0.3574 0.5920 0.0788 0.111 Uiso 1 1 calc R . . . .
C8S C 0.0856(13) 0.3103(17) 0.2478(14) 0.103(8) Uani 0.5 1 d . U P A -1
H8SA H 0.0859 0.3583 0.2409 0.155 Uiso 0.5 1 calc GR . P A -1
H8SB H 0.0973 0.2871 0.2166 0.155 Uiso 0.5 1 calc GR . P A -1
H8SC H 0.1075 0.2998 0.2881 0.155 Uiso 0.5 1 calc GR . P A -1
C9S C 0.0344(7) 0.2884(12) 0.2444(12) 0.091(6) Uani 0.5 1 d . U P A -1
C14S C 0.0038(9) 0.3366(8) 0.2582(15) 0.080(7) Uani 0.5 1 d G U P A -1
H14S H 0.0158 0.3806 0.2678 0.096 Uiso 0.5 1 calc R . P A -1
C13S C -0.0444(8) 0.3206(9) 0.2579(14) 0.090(8) Uani 0.5 1 d G U P A -1
H13S H -0.0653 0.3536 0.2673 0.108 Uiso 0.5 1 calc R . P A -1
C12S C -0.0619(7) 0.2563(11) 0.2439(14) 0.17(2) Uani 0.5 1 d G U P A -1
H12S H -0.0948 0.2454 0.2437 0.205 Uiso 0.5 1 calc R . P A -1
C11S C -0.0313(10) 0.2081(9) 0.2301(16) 0.141(17) Uani 0.5 1 d G U P A -1
H11S H -0.0433 0.1642 0.2205 0.170 Uiso 0.5 1 calc R . P A -1
C10S C 0.0169(9) 0.2241(11) 0.2304(12) 0.138(16) Uani 0.5 1 d G U P A -1
H10S H 0.0378 0.1912 0.2210 0.166 Uiso 0.5 1 calc R . P A -1
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
O5 Dy2 Dy1 36.82(11) . .
O5 Dy2 C36 113.5(2) . .
O7 Dy2 Dy1 35.98(11) . .
O7 Dy2 O5 70.80(16) . .
O7 Dy2 C36 164.3(2) . .
O3 Dy2 Dy1 112.49(14) . .
O3 Dy2 O5 137.27(18) . .
O3 Dy2 O7 77.51(18) . .
O3 Dy2 O1 128.70(19) . .
O3 Dy2 O2 81.9(2) . .
O3 Dy2 O9 120.45(19) . .
O3 Dy2 C36 104.8(2) . .
O6 Dy2 Dy1 106.40(12) 2 .
O6 Dy2 O5 83.69(18) 2 .
O6 Dy2 O7 109.48(18) 2 .
O6 Dy2 O3 80.6(2) 2 .
O6 Dy2 O1 77.44(19) 2 .
O6 Dy2 O2 97.55(19) 2 .
O6 Dy2 O9 158.87(19) 2 .
O6 Dy2 C36 86.2(2) 2 .
O1 Dy2 Dy1 118.01(12) . .
O1 Dy2 O5 85.29(16) . .
O1 Dy2 O7 153.73(17) . .
O1 Dy2 C36 28.7(2) . .
O2 Dy2 Dy1 153.60(15) . .
O2 Dy2 O5 139.77(19) . .
O2 Dy2 O7 142.41(18) . .
O2 Dy2 O1 56.30(19) . .
O2 Dy2 C36 27.7(2) . .
O9 Dy2 Dy1 68.81(12) . .
O9 Dy2 O5 81.13(18) . .
O9 Dy2 O7 79.18(18) . .
O9 Dy2 O1 86.71(19) . .
O9 Dy2 O2 84.84(19) . .
O9 Dy2 C36 86.5(2) . .
C36 Dy2 Dy1 141.97(17) . .
O5 Dy1 Dy2 36.27(11) . .
O5 Dy1 C1 160.8(2) . .
O10 Dy1 Dy2 69.68(14) . .
O10 Dy1 O5 77.53(19) . .
O10 Dy1 O7 83.72(18) . .
O10 Dy1 O11 83.6(2) . .
O10 Dy1 O12 84.77(19) . .
O10 Dy1 O4 115.5(2) . 2
O10 Dy1 C1 83.3(2) . .
O7 Dy1 Dy2 35.68(11) . .
O7 Dy1 O5 69.98(16) . .
O7 Dy1 C1 107.8(2) . .
O11 Dy1 Dy2 110.14(13) . .
O11 Dy1 O5 145.78(17) . .
O11 Dy1 O7 79.84(17) . .
O11 Dy1 C1 28.2(2) . .
O8 Dy1 Dy2 108.34(13) 2 .
O8 Dy1 O5 112.73(19) 2 .
O8 Dy1 O10 160.76(19) 2 .
O8 Dy1 O7 84.81(18) 2 .
O8 Dy1 O11 79.17(19) 2 .
O8 Dy1 O12 92.7(2) 2 .
O8 Dy1 O4 82.94(19) 2 2
O8 Dy1 C1 85.6(2) 2 .
O12 Dy1 Dy2 152.92(13) . .
O12 Dy1 O5 147.1(2) . .
O12 Dy1 O7 135.60(17) . .
O12 Dy1 O11 56.31(19) . .
O12 Dy1 C1 28.1(2) . .
O4 Dy1 Dy2 116.21(14) 2 .
O4 Dy1 O5 80.68(18) 2 .
O4 Dy1 O7 140.65(18) 2 .
O4 Dy1 O11 133.49(19) 2 .
O4 Dy1 O12 82.33(19) 2 .
O4 Dy1 C1 108.4(2) 2 .
C1 Dy1 Dy2 134.39(17) . .
Dy2 O5 Dy1 106.91(18) . .
C22 O5 Dy2 123.5(4) . .
C22 O5 Dy1 127.9(4) . .
C15 O10 Dy1 137.3(5) . .
Dy2 O7 Dy1 108.35(18) . .
C8 O7 Dy2 128.8(4) . .
C8 O7 Dy1 121.7(4) . .
C1 O11 Dy1 92.0(4) . .
C8 O8 Dy1 139.5(5) . 2
C29 O3 Dy2 144.5(5) . .
C22 O6 Dy2 145.7(5) . 2
C36 O1 Dy2 91.2(4) . .
C36 O2 Dy2 93.0(4) . .
C15 O9 Dy2 138.3(4) . .
C1 O12 Dy1 92.8(4) . .
C29 O4 Dy1 142.0(5) . 2
C37 N6 C40 118.3(7) . .
C36 N6 C37 120.9(7) . .
C36 N6 C40 120.5(7) . .
C29 N5 C33 122.3(7) . .
C29 N5 C30 120.4(7) . .
C30 N5 C33 117.3(7) . .
C26 N4 C23 118.7(6) . .
C22 N4 C23 118.7(6) . .
C22 N4 C26 122.6(6) . .
C8 N2 C12 119.2(6) . .
C8 N2 C9 119.9(6) . .
C9 N2 C12 120.8(6) . .
C19 N3 C16 117.7(7) . .
C15 N3 C16 120.7(7) . .
C15 N3 C19 121.4(6) . .
C1 N1 C2 121.0(8) . .
C1 N1 C5 119.7(8) . .
C5 N1 C2 119.3(7) . .
N6 C37 C39 112.3(9) . .
N6 C37 C38 112.4(8) . .
C39 C37 C38 112.3(8) . .
N4 C23 C25 111.5(7) . .
N4 C23 C24 110.0(7) . .
C25 C23 C24 111.3(7) . .
O1 C36 Dy2 60.2(4) . .
O1 C36 N6 119.2(7) . .
O2 C36 Dy2 59.3(4) . .
O2 C36 O1 119.3(6) . .
O2 C36 N6 121.5(7) . .
N6 C36 Dy2 174.3(6) . .
O3 C29 O4 122.8(6) . .
O3 C29 N5 118.4(6) . .
O4 C29 N5 118.8(7) . .
N5 C33 C35 114.3(8) . .
N5 C33 C34 112.6(8) . .
C34 C33 C35 113.8(9) . .
O11 C1 Dy1 59.8(4) . .
O11 C1 O12 118.9(7) . .
O11 C1 N1 120.7(8) . .
O12 C1 Dy1 59.1(4) . .
O12 C1 N1 120.3(8) . .
N1 C1 Dy1 178.3(6) . .
N6 C40 C41 112.1(8) . .
N6 C40 C42 112.0(8) . .
C41 C40 C42 112.9(10) . .
N1 C2 C4 110.5(9) . .
C3 C2 N1 113.2(8) . .
C3 C2 C4 113.4(11) . .
N3 C16 C17 111.2(7) . .
C18 C16 N3 114.6(8) . .
C18 C16 C17 113.6(9) . .
O7 C8 N2 119.1(6) . .
O8 C8 O7 121.2(6) . .
O8 C8 N2 119.7(7) . .
N4 C26 C27 113.6(7) . .
N4 C26 C28 111.8(7) . .
C28 C26 C27 112.0(8) . .
N3 C19 C20 114.5(9) . .
N3 C19 C21 110.8(9) . .
C20 C19 C21 112.6(9) . .
O5 C22 N4 121.2(6) . .
O6 C22 O5 120.4(7) . .
O6 C22 N4 118.4(6) . .
N2 C12 C13 111.7(7) . .
N2 C12 C14 114.3(7) . .
C14 C12 C13 113.0(8) . .
N1 C5 C6 109.8(9) . .
N1 C5 C7 112.3(9) . .
C7 C5 C6 111.8(9) . .
O10 C15 N3 116.5(7) . .
O9 C15 O10 124.1(7) . .
O9 C15 N3 119.3(6) . .
N5 C30 C31 112.5(9) . .
C32 C30 N5 112.9(10) . .
C32 C30 C31 114.6(9) . .
N2 C9 C10 112.1(7) . .
N2 C9 C11 111.1(7) . .
C10 C9 C11 109.7(7) . .
C7S C6S C5S 121.5(13) . .
C3S C2S C1S 120.8(12) . .
C7S C2S C3S 119.1(12) . .
C7S C2S C1S 120.0(12) . .
C4S C3S C2S 120.6(12) . .
C3S C4S C5S 122.1(13) . .
C2S C7S C6S 120.2(12) . .
C4S C5S C6S 116.3(13) . .
C14S C9S C8S 116(2) . .
C14S C9S C10S 120.0 . .
C10S C9S C8S 124(2) . .
C9S C14S C13S 120.0 . .
C12S C13S C14S 120.0 . .
C13S C12S C11S 120.0 . .
C10S C11S C12S 120.0 . .
C11S C10S C9S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy2 Dy1 3.8382(4) .
Dy2 O5 2.373(5) .
Dy2 O7 2.358(4) .
Dy2 O3 2.258(5) .
Dy2 O6 2.238(5) 2
Dy2 O1 2.346(5) .
Dy2 O2 2.327(5) .
Dy2 O9 2.299(5) .
Dy2 C36 2.703(7) .
Dy1 O5 2.404(5) .
Dy1 O10 2.267(5) .
Dy1 O7 2.375(5) .
Dy1 O11 2.347(5) .
Dy1 O8 2.251(5) 2
Dy1 O12 2.330(5) .
Dy1 O4 2.276(5) 2
Dy1 C1 2.713(8) .
O5 C22 1.301(8) .
O10 C15 1.279(9) .
O7 C8 1.295(9) .
O11 C1 1.281(10) .
O8 Dy1 2.251(5) 2
O8 C8 1.249(9) .
O3 C29 1.270(10) .
O6 Dy2 2.238(5) 2
O6 C22 1.277(9) .
O1 C36 1.296(9) .
O2 C36 1.259(10) .
O9 C15 1.253(9) .
O12 C1 1.281(10) .
O4 Dy1 2.276(5) 2
O4 C29 1.274(9) .
N6 C37 1.466(12) .
N6 C36 1.357(10) .
N6 C40 1.476(11) .
N5 C29 1.359(9) .
N5 C33 1.481(11) .
N5 C30 1.477(10) .
N4 C23 1.499(10) .
N4 C26 1.443(10) .
N4 C22 1.334(10) .
N2 C8 1.370(9) .
N2 C12 1.461(10) .
N2 C9 1.451(9) .
N3 C16 1.470(10) .
N3 C19 1.469(11) .
N3 C15 1.346(10) .
N1 C1 1.341(10) .
N1 C2 1.491(12) .
N1 C5 1.461(12) .
C27 C26 1.549(11) .
C39 C37 1.487(14) .
C37 C38 1.508(14) .
C23 C25 1.512(12) .
C23 C24 1.521(13) .
C18 C16 1.454(14) .
C35 C33 1.519(15) .
C33 C34 1.507(15) .
C10 C9 1.519(12) .
C13 C12 1.514(11) .
C14 C12 1.503(12) .
C40 C41 1.520(14) .
C40 C42 1.523(15) .
C2 C4 1.544(13) .
C2 C3 1.472(18) .
C16 C17 1.539(14) .
C11 C9 1.548(11) .
C6 C5 1.535(14) .
C26 C28 1.495(13) .
C19 C20 1.480(15) .
C19 C21 1.531(17) .
C5 C7 1.493(15) .
C30 C32 1.462(16) .
C30 C31 1.509(16) .
C6S C7S 1.385(19) .
C6S C5S 1.401(19) .
C2S C3S 1.391(16) .
C2S C7S 1.37(2) .
C2S C1S 1.511(18) .
C3S C4S 1.355(17) .
C4S C5S 1.400(18) .
C8S C9S 1.49(4) .
C9S C14S 1.3900 .
C9S C10S 1.3900 .
C14S C13S 1.3900 .
C13S C12S 1.3900 .
C12S C11S 1.3900 .
C11S C10S 1.3900 .
