#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:38:04 +0300 (Sat, 06 May 2017) $
#$Revision: 196304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/99/7119900.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_7119900
loop_
_publ_author_name
'Long, Jérôme'
'Shestakov, Boris G.'
'Liu, Dan'
'Chibotaru, Liviu F.'
'Guari, Yannick'
'Cherkasov, Anton V.'
'Fukin, Georgy K.'
'Trifonov, Alexander A.'
'Larionova, Joulia'
_publ_section_title
;
 An organolanthanide(iii) single-molecule magnet with an axial
 crystal-field: influence of the Raman process over the slow relaxation.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4706
_journal_page_last               4709
_journal_paper_doi               10.1039/c7cc02213a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C68.5 H112.5 Dy Li N4 O6'
_chemical_formula_weight         1257.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.7100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9746(9)
_cell_length_b                   15.7488(8)
_cell_length_c                   26.9666(14)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.65
_cell_volume                     7271.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXS-2014/7
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            78191
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.379
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       prism
_exptl_crystal_F_000             2674
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         15758
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+8.0475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13524
_reflns_number_total             15758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc02213a2.cif
_cod_data_source_block           dydadli1
_cod_depositor_comments
'Adding full bibliography for 7119900--7119903.cif.'
_cod_original_formula_sum        'C68.50 H112.50 Dy Li N4 O6'
_cod_database_code               7119900
_shelx_shelxl_version_number     2014/7
_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_min   0.692
_shelx_estimated_absorpt_t_max   0.855
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Dy1 Dy 0.28216(2) 0.72120(2) 0.29341(2) 0.01500(3) Uani 1 1 d . . . . .
N1 N 0.15959(10) 0.76705(11) 0.27637(7) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.25137(10) 0.65217(11) 0.35773(7) 0.0150(4) Uani 1 1 d . . . . .
N3 N 0.32369(10) 0.68982(12) 0.22529(7) 0.0174(4) Uani 1 1 d . . . . .
N4 N 0.38793(11) 0.80410(12) 0.31531(7) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.13213(12) 0.68896(14) 0.28866(8) 0.0169(4) Uani 1 1 d . . . . .
H1A H 0.1048 0.6567 0.2563 0.020 Uiso 1 1 calc R U . . .
C2 C 0.17504(12) 0.63559(13) 0.32632(8) 0.0156(4) Uani 1 1 d . . . . .
H2A H 0.1701 0.5757 0.3135 0.019 Uiso 1 1 calc R U . . .
C3 C 0.10502(12) 0.83035(14) 0.25375(8) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.10872(13) 0.87000(15) 0.20743(9) 0.0218(5) Uani 1 1 d . . . . .
C5 C 0.05681(14) 0.93533(16) 0.18573(10) 0.0270(5) Uani 1 1 d . . . . .
H5A H 0.0597 0.9621 0.1548 0.032 Uiso 1 1 calc R U . . .
C6 C 0.00138(14) 0.96195(16) 0.20808(10) 0.0287(6) Uani 1 1 d . . . . .
H6A H -0.0336 1.0065 0.1927 0.034 Uiso 1 1 calc R U . . .
C7 C -0.00284(14) 0.92331(16) 0.25300(10) 0.0259(5) Uani 1 1 d . . . . .
H7A H -0.0415 0.9413 0.2681 0.031 Uiso 1 1 calc R U . . .
C8 C 0.04837(13) 0.85834(14) 0.27680(9) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.16962(14) 0.84350(16) 0.18215(9) 0.0258(5) Uani 1 1 d . . . . .
H9A H 0.1858 0.7843 0.1941 0.031 Uiso 1 1 calc R U . . .
C10 C 0.24213(16) 0.89901(19) 0.20091(12) 0.0361(6) Uani 1 1 d D . . . .
H10A H 0.2632(19) 0.898(2) 0.2396(9) 0.054 Uiso 1 1 d D U . . .
H10B H 0.2284(19) 0.9544(11) 0.1894(13) 0.054 Uiso 1 1 d D U . . .
H10C H 0.2836(15) 0.878(2) 0.1876(12) 0.054 Uiso 1 1 d D U . . .
C11 C 0.13983(19) 0.8415(2) 0.12253(10) 0.0443(7) Uani 1 1 d . . . . .
H11A H 0.0912 0.8088 0.1111 0.066 Uiso 1 1 calc R U . . .
H11B H 0.1791 0.8147 0.1092 0.066 Uiso 1 1 calc R U . . .
H11C H 0.1302 0.8996 0.1091 0.066 Uiso 1 1 calc R U . . .
C12 C 0.04410(14) 0.82256(16) 0.32814(9) 0.0265(5) Uani 1 1 d . . . . .
H12A H 0.0885 0.7819 0.3412 0.032 Uiso 1 1 calc R U . . .
C13 C 0.05360(17) 0.89160(18) 0.36908(10) 0.0341(6) Uani 1 1 d . . . . .
H13A H 0.1013 0.9240 0.3720 0.051 Uiso 1 1 calc R U . . .
H13B H 0.0572 0.8655 0.4027 0.051 Uiso 1 1 calc R U . . .
H13C H 0.0084 0.9297 0.3589 0.051 Uiso 1 1 calc R U . . .
C14 C -0.03115(18) 0.7734(2) 0.32137(13) 0.0444(7) Uani 1 1 d . . . . .
H14A H -0.0356 0.7282 0.2957 0.067 Uiso 1 1 calc R U . . .
H14B H -0.0758 0.8119 0.3093 0.067 Uiso 1 1 calc R U . . .
H14C H -0.0305 0.7483 0.3548 0.067 Uiso 1 1 calc R U . . .
C15 C 0.27812(12) 0.61240(13) 0.40625(8) 0.0156(4) Uani 1 1 d . . . . .
C16 C 0.35425(13) 0.57715(15) 0.42153(8) 0.0197(5) Uani 1 1 d . . . . .
C17 C 0.38183(13) 0.53592(16) 0.46901(9) 0.0251(5) Uani 1 1 d . . . . .
H17A H 0.4328 0.5121 0.4789 0.030 Uiso 1 1 calc R U . . .
C18 C 0.33684(14) 0.52861(17) 0.50230(9) 0.0273(5) Uani 1 1 d . . . . .
H18A H 0.3558 0.4983 0.5341 0.033 Uiso 1 1 calc R U . . .
C19 C 0.26446(13) 0.56571(15) 0.48863(9) 0.0228(5) Uani 1 1 d . . . . .
H19A H 0.2340 0.5616 0.5118 0.027 Uiso 1 1 calc R U . . .
C20 C 0.23424(12) 0.60927(14) 0.44181(8) 0.0188(5) Uani 1 1 d . . . . .
C21 C 0.4036(2) 0.5851(2) 0.38383(15) 0.0219(6) Uani 0.741(3) 1 d D . P A 1
H21 H 0.3980 0.6437 0.3690 0.026 Uiso 0.741(3) 1 calc R U P A 1
C22 C 0.48915(18) 0.5650(3) 0.40795(14) 0.0349(8) Uani 0.741(3) 1 d D . P A 1
H22A H 0.4948 0.5070 0.4217 0.052 Uiso 0.741(3) 1 calc R U P A 1
H22B H 0.5121 0.6050 0.4363 0.052 Uiso 0.741(3) 1 calc R U P A 1
H22C H 0.5161 0.5701 0.3815 0.052 Uiso 0.741(3) 1 calc R U P A 1
C23 C 0.3712(2) 0.5184(2) 0.33801(13) 0.0295(7) Uani 0.741(3) 1 d D . P A 1
H23A H 0.3151 0.5275 0.3218 0.044 Uiso 0.741(3) 1 calc R U P A 1
H23B H 0.3802 0.4606 0.3521 0.044 Uiso 0.741(3) 1 calc R U P A 1
H23C H 0.3984 0.5260 0.3119 0.044 Uiso 0.741(3) 1 calc R U P A 1
C21' C 0.4062(7) 0.5733(8) 0.3891(5) 0.0219(6) Uani 0.259(3) 1 d . . P A 2
H21' H 0.3792 0.6046 0.3563 0.026 Uiso 0.259(3) 1 calc R U P A 2
C22' C 0.4846(4) 0.6277(7) 0.4183(4) 0.0349(8) Uani 0.259(3) 1 d D . P A 2
H22D H 0.4699 0.6861 0.4239 0.052 Uiso 0.259(3) 1 calc R U P A 2
H22E H 0.5195 0.6283 0.3966 0.052 Uiso 0.259(3) 1 calc R U P A 2
H22F H 0.5114 0.6014 0.4519 0.052 Uiso 0.259(3) 1 calc R U P A 2
C23' C 0.4310(6) 0.4975(5) 0.3743(4) 0.0295(7) Uani 0.259(3) 1 d D . P A 2
H23D H 0.3858 0.4656 0.3528 0.044 Uiso 0.259(3) 1 calc R U P A 2
H23E H 0.4576 0.4642 0.4054 0.044 Uiso 0.259(3) 1 calc R U P A 2
H23F H 0.4672 0.5086 0.3543 0.044 Uiso 0.259(3) 1 calc R U P A 2
C24 C 0.15745(13) 0.65618(16) 0.43289(9) 0.0237(5) Uani 1 1 d . . . . .
H24A H 0.1471 0.6891 0.3998 0.028 Uiso 1 1 calc R U . . .
C25 C 0.08888(15) 0.5966(2) 0.42738(12) 0.0376(7) Uani 1 1 d . . . . .
H25A H 0.0824 0.5598 0.3971 0.056 Uiso 1 1 calc R U . . .
H25B H 0.0412 0.6299 0.4228 0.056 Uiso 1 1 calc R U . . .
H25C H 0.0988 0.5616 0.4588 0.056 Uiso 1 1 calc R U . . .
C26 C 0.16256(17) 0.71963(18) 0.47711(11) 0.0351(6) Uani 1 1 d . . . . .
H26A H 0.2073 0.7574 0.4811 0.053 Uiso 1 1 calc R U . . .
H26B H 0.1691 0.6886 0.5097 0.053 Uiso 1 1 calc R U . . .
H26C H 0.1145 0.7533 0.4688 0.053 Uiso 1 1 calc R U . . .
C27 C 0.40182(12) 0.69036(14) 0.25660(8) 0.0162(4) Uani 1 1 d . . . . .
H27A H 0.4218 0.6312 0.2651 0.019 Uiso 1 1 calc R U . . .
C28 C 0.43165(12) 0.74330(14) 0.29801(8) 0.0167(4) Uani 1 1 d . . . . .
H28A H 0.4669 0.7115 0.3281 0.020 Uiso 1 1 calc R U . . .
C29 C 0.30847(12) 0.66276(14) 0.17372(8) 0.0179(4) Uani 1 1 d . . . . .
C30 C 0.24738(14) 0.60392(16) 0.15275(9) 0.0250(5) Uani 1 1 d . . . . .
C31 C 0.23248(16) 0.57582(18) 0.10189(9) 0.0312(6) Uani 1 1 d . . . . .
H31A H 0.1912 0.5367 0.0880 0.037 Uiso 1 1 calc R U . . .
C32 C 0.27663(16) 0.60368(17) 0.07097(9) 0.0310(6) Uani 1 1 d . . . . .
H32A H 0.2671 0.5824 0.0366 0.037 Uiso 1 1 calc R U . . .
C33 C 0.33419(15) 0.66236(16) 0.09078(9) 0.0261(5) Uani 1 1 d . . . . .
H33A H 0.3641 0.6820 0.0695 0.031 Uiso 1 1 calc R U . . .
C34 C 0.35040(14) 0.69414(15) 0.14106(9) 0.0210(5) Uani 1 1 d . . . . .
C35 C 0.19709(16) 0.5701(2) 0.18440(10) 0.0378(7) Uani 1 1 d . . . . .
H35A H 0.2167 0.5939 0.2204 0.045 Uiso 1 1 calc R U . . .
C36 C 0.11396(19) 0.5915(2) 0.16235(15) 0.0574(9) Uani 1 1 d . . . . .
H36A H 0.1084 0.6527 0.1557 0.086 Uiso 1 1 calc R U . . .
H36B H 0.0861 0.5754 0.1870 0.086 Uiso 1 1 calc R U . . .
H36C H 0.0919 0.5606 0.1296 0.086 Uiso 1 1 calc R U . . .
C37 C 0.2018(2) 0.4699(3) 0.18782(17) 0.0732(11) Uani 1 1 d . U . . .
H37A H 0.1754 0.4498 0.2125 0.110 Uiso 1 1 calc R U . . .
H37B H 0.2567 0.4522 0.1997 0.110 Uiso 1 1 calc R U . . .
H37C H 0.1763 0.4456 0.1534 0.110 Uiso 1 1 calc R U . . .
C38 C 0.40989(15) 0.76549(15) 0.15736(9) 0.0250(5) Uani 1 1 d . . . . .
H38A H 0.4069 0.7885 0.1912 0.030 Uiso 1 1 calc R U . . .
C39 C 0.49354(16) 0.7344(2) 0.16583(12) 0.0393(7) Uani 1 1 d . . . . .
H39A H 0.5067 0.6915 0.1935 0.059 Uiso 1 1 calc R U . . .
H39B H 0.5297 0.7824 0.1759 0.059 Uiso 1 1 calc R U . . .
H39C H 0.4977 0.7094 0.1335 0.059 Uiso 1 1 calc R U . . .
C40 C 0.39103(17) 0.83837(17) 0.11771(10) 0.0327(6) Uani 1 1 d . . . . .
H40A H 0.3369 0.8567 0.1117 0.049 Uiso 1 1 calc R U . . .
H40B H 0.3978 0.8188 0.0848 0.049 Uiso 1 1 calc R U . . .
H40C H 0.4264 0.8861 0.1312 0.049 Uiso 1 1 calc R U . . .
C41 C 0.43071(13) 0.86832(14) 0.34776(8) 0.0189(5) Uani 1 1 d . . . . .
C42 C 0.41969(12) 0.88167(14) 0.39708(8) 0.0183(5) Uani 1 1 d . . . . .
C43 C 0.46240(13) 0.94481(15) 0.42962(9) 0.0229(5) Uani 1 1 d . . . . .
H43A H 0.4553 0.9537 0.4627 0.027 Uiso 1 1 calc R U . . .
C44 C 0.51515(15) 0.99490(16) 0.41453(10) 0.0283(6) Uani 1 1 d . . . . .
H44A H 0.5449 1.0368 0.4375 0.034 Uiso 1 1 calc R U . . .
C45 C 0.52412(16) 0.98355(16) 0.36625(10) 0.0312(6) Uani 1 1 d . . . . .
H45A H 0.5596 1.0189 0.3559 0.037 Uiso 1 1 calc R U . . .
C46 C 0.48265(15) 0.92154(15) 0.33186(10) 0.0270(5) Uani 1 1 d . . . . .
C47 C 0.36039(13) 0.82956(16) 0.41301(8) 0.0218(5) Uani 1 1 d . . . . .
H47A H 0.3591 0.7719 0.3972 0.026 Uiso 1 1 calc R U . . .
C48 C 0.27878(15) 0.86943(19) 0.38965(13) 0.0423(7) Uani 1 1 d . . . . .
H48A H 0.2395 0.8335 0.3978 0.064 Uiso 1 1 calc R U . . .
H48B H 0.2669 0.8740 0.3518 0.064 Uiso 1 1 calc R U . . .
H48C H 0.2780 0.9261 0.4045 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3782(2) 0.8179(2) 0.47088(11) 0.0536(9) Uani 1 1 d . . . . .
H49A H 0.4301 0.7926 0.4852 0.080 Uiso 1 1 calc R U . . .
H49B H 0.3390 0.7803 0.4778 0.080 Uiso 1 1 calc R U . . .
H49C H 0.3770 0.8731 0.4873 0.080 Uiso 1 1 calc R U . . .
C50 C 0.48821(18) 0.91848(17) 0.27700(10) 0.0378(6) Uani 1 1 d . . . . .
H50A H 0.4619 0.8653 0.2602 0.045 Uiso 1 1 calc R U . . .
C51 C 0.44460(17) 0.9937(2) 0.24546(11) 0.0383(7) Uani 1 1 d . . . . .
H51A H 0.3898 0.9922 0.2449 0.058 Uiso 1 1 calc R U . . .
H51B H 0.4473 0.9903 0.2098 0.058 Uiso 1 1 calc R U . . .
H51C H 0.4687 1.0468 0.2615 0.058 Uiso 1 1 calc R U . . .
C52 C 0.5715(2) 0.9169(3) 0.27496(14) 0.0666(10) Uani 1 1 d . . . . .
H52A H 0.5995 0.8693 0.2958 0.100 Uiso 1 1 calc R U . . .
H52B H 0.5975 0.9703 0.2890 0.100 Uiso 1 1 calc R U . . .
H52C H 0.5713 0.9103 0.2388 0.100 Uiso 1 1 calc R U . . .
Li1 Li 0.7555(2) 0.7126(3) 0.11535(17) 0.0275(9) Uani 1 1 d . . . . .
O1S O 0.63667(10) 0.72023(11) 0.06961(8) 0.0316(4) Uani 1 1 d . . . . .
O2S O 0.75442(10) 0.63682(11) 0.04773(7) 0.0280(4) Uani 1 1 d . . . . .
O3S O 0.74383(11) 0.60462(12) 0.15969(7) 0.0350(4) Uani 1 1 d . . . . .
O4S O 0.87219(11) 0.68897(12) 0.16408(8) 0.0347(4) Uani 1 1 d . . . . .
O5S O 0.79567(10) 0.81878(11) 0.08679(7) 0.0303(4) Uani 1 1 d . . . . .
O6S O 0.73675(10) 0.81051(11) 0.16589(7) 0.0295(4) Uani 1 1 d . . . . .
C1S C 0.59250(16) 0.79642(18) 0.06538(12) 0.0371(7) Uani 1 1 d . . . . .
H1SA H 0.5368 0.7836 0.0504 0.056 Uiso 1 1 calc R U . . .
H1SB H 0.6085 0.8367 0.0429 0.056 Uiso 1 1 calc R U . . .
H1SC H 0.6018 0.8214 0.1000 0.056 Uiso 1 1 calc R U . . .
C2S C 0.62343(18) 0.6805(2) 0.02063(13) 0.0512(9) Uani 1 1 d . . . . .
H2SA H 0.6341 0.7209 -0.0045 0.061 Uiso 1 1 calc R U . . .
H2SB H 0.5683 0.6620 0.0070 0.061 Uiso 1 1 calc R U . . .
C3S C 0.67635(17) 0.6058(2) 0.02743(13) 0.0448(8) Uani 1 1 d . . . . .
H3SA H 0.6650 0.5646 0.0519 0.054 Uiso 1 1 calc R U . . .
H3SB H 0.6691 0.5772 -0.0064 0.054 Uiso 1 1 calc R U . . .
C4S C 0.80991(16) 0.57356(18) 0.04732(11) 0.0346(6) Uani 1 1 d . . . . .
H4SA H 0.8046 0.5576 0.0113 0.052 Uiso 1 1 calc R U . . .
H4SB H 0.8010 0.5236 0.0665 0.052 Uiso 1 1 calc R U . . .
H4SC H 0.8626 0.5956 0.0639 0.052 Uiso 1 1 calc R U . . .
C5S C 0.67397(19) 0.57855(19) 0.16995(13) 0.0457(7) Uani 1 1 d . . . . .
H5SA H 0.6739 0.5166 0.1735 0.069 Uiso 1 1 calc R U . . .
H5SB H 0.6286 0.5962 0.1411 0.069 Uiso 1 1 calc R U . . .
H5SC H 0.6714 0.6049 0.2023 0.069 Uiso 1 1 calc R U . . .
C6S C 0.81173(19) 0.58563(19) 0.20216(12) 0.0430(7) Uani 1 1 d . . . . .
H6SA H 0.8125 0.5245 0.2109 0.052 Uiso 1 1 calc R U . . .
H6SB H 0.8111 0.6188 0.2332 0.052 Uiso 1 1 calc R U . . .
C7S C 0.88222(18) 0.60770(19) 0.18689(12) 0.0433(8) Uani 1 1 d . . . . .
H7SA H 0.9290 0.6072 0.2179 0.052 Uiso 1 1 calc R U . . .
H7SB H 0.8899 0.5653 0.1618 0.052 Uiso 1 1 calc R U . . .
C8S C 0.94149(16) 0.7191(2) 0.15491(13) 0.0412(7) Uani 1 1 d . . . . .
H8SA H 0.9833 0.7236 0.1881 0.062 Uiso 1 1 calc R U . . .
H8SB H 0.9317 0.7750 0.1383 0.062 Uiso 1 1 calc R U . . .
H8SC H 0.9573 0.6793 0.1320 0.062 Uiso 1 1 calc R U . . .
C9S C 0.7989(2) 0.8341(2) 0.03583(12) 0.0482(8) Uani 1 1 d . . . . .
H9SA H 0.8465 0.8660 0.0376 0.072 Uiso 1 1 calc R U . . .
H9SB H 0.7531 0.8671 0.0164 0.072 Uiso 1 1 calc R U . . .
H9SC H 0.7993 0.7798 0.0181 0.072 Uiso 1 1 calc R U . . .
C10S C 0.79084(18) 0.89545(17) 0.11371(12) 0.0380(7) Uani 1 1 d . . . . .
H10D H 0.7410 0.9249 0.0964 0.046 Uiso 1 1 calc R U . . .
H10E H 0.8345 0.9338 0.1136 0.046 Uiso 1 1 calc R U . . .
C11S C 0.79511(17) 0.87329(17) 0.16792(11) 0.0357(6) Uani 1 1 d . . . . .
H11D H 0.8475 0.8507 0.1867 0.043 Uiso 1 1 calc R U . . .
H11E H 0.7857 0.9244 0.1866 0.043 Uiso 1 1 calc R U . . .
C12S C 0.72769(18) 0.79460(19) 0.21557(11) 0.0387(7) Uani 1 1 d . . . . .
H12B H 0.7119 0.8471 0.2292 0.058 Uiso 1 1 calc R U . . .
H12C H 0.7774 0.7747 0.2394 0.058 Uiso 1 1 calc R U . . .
H12D H 0.6875 0.7511 0.2124 0.058 Uiso 1 1 calc R U . . .
C1Q C 0.9488(5) 0.6973(5) 0.9813(3) 0.0210(8) Uani 0.262(3) 1 d D U P B 1
H1QA H 0.9281 0.7295 1.0053 0.031 Uiso 0.262(3) 1 calc R U P B 1
H1QB H 0.9053 0.6753 0.9526 0.031 Uiso 0.262(3) 1 calc R U P B 1
H1QC H 0.9813 0.7345 0.9674 0.031 Uiso 0.262(3) 1 calc R U P B 1
C2Q C 0.9978(4) 0.6235(4) 1.0103(3) 0.0107(11) Uani 0.262(3) 1 d D . P B 1
H2QA H 0.9937 0.6220 1.0461 0.013 Uiso 0.262(3) 1 calc R U P B 1
H2QB H 1.0531 0.6346 1.0131 0.013 Uiso 0.262(3) 1 calc R U P B 1
C3Q C 0.9754(4) 0.5366(4) 0.9856(3) 0.0074(9) Uani 0.262(3) 1 d D U P B 1
H3QA H 0.9202 0.5253 0.9830 0.009 Uiso 0.262(3) 1 calc R U P B 1
H3QB H 0.9792 0.5381 0.9497 0.009 Uiso 0.262(3) 1 calc R U P B 1
C1Z C 0.9286(6) 0.6748(5) 0.9660(4) 0.0210(8) Uani 0.238(3) 1 d D U P B 2
H1ZA H 0.8767 0.6948 0.9653 0.031 Uiso 0.238(3) 1 calc R U P B 2
H1ZB H 0.9422 0.6991 0.9364 0.031 Uiso 0.238(3) 1 calc R U P B 2
H1ZC H 0.9672 0.6927 0.9985 0.031 Uiso 0.238(3) 1 calc R U P B 2
C2Z C 0.9282(4) 0.5781(4) 0.9623(3) 0.0107(11) Uani 0.238(3) 1 d D . P B 2
H2ZA H 0.8820 0.5544 0.9702 0.013 Uiso 0.238(3) 1 calc R U P B 2
H2ZB H 0.9268 0.5598 0.9269 0.013 Uiso 0.238(3) 1 calc R U P B 2
C3Z C 1.0005(4) 0.5491(5) 1.0008(3) 0.0074(9) Uani 0.238(3) 1 d D U P B 2
H3ZA H 1.0029 0.5695 1.0360 0.009 Uiso 0.238(3) 1 calc R U P B 2
H3ZB H 1.0466 0.5712 0.9921 0.009 Uiso 0.238(3) 1 calc R U P B 2
C4Q C 0.6991(5) 0.6637(5) 0.9038(4) 0.0365(8) Uani 0.307(3) 1 d D U P C 1
H4QA H 0.7347 0.6374 0.9350 0.055 Uiso 0.307(3) 1 calc R U P C 1
H4QB H 0.6462 0.6653 0.9070 0.055 Uiso 0.307(3) 1 calc R U P C 1
H4QC H 0.6988 0.6306 0.8730 0.055 Uiso 0.307(3) 1 calc R U P C 1
C5Q C 0.7257(5) 0.7520(5) 0.8985(4) 0.0430(18) Uani 0.307(3) 1 d D U P C 1
H5QA H 0.7793 0.7507 0.8956 0.052 Uiso 0.307(3) 1 calc R U P C 1
H5QB H 0.7265 0.7855 0.9297 0.052 Uiso 0.307(3) 1 calc R U P C 1
C6Q C 0.6707(6) 0.7931(7) 0.8503(4) 0.063(2) Uani 0.307(3) 1 d D U P C 1
H6QA H 0.6232 0.8159 0.8569 0.076 Uiso 0.307(3) 1 calc R U P C 1
H6QB H 0.6555 0.7534 0.8204 0.076 Uiso 0.307(3) 1 calc R U P C 1
C7Q C 0.7234(7) 0.8635(7) 0.8420(4) 0.069(3) Uani 0.307(3) 1 d D U P C 1
H7QA H 0.6922 0.9117 0.8229 0.082 Uiso 0.307(3) 1 calc R U P C 1
H7QB H 0.7578 0.8425 0.8222 0.082 Uiso 0.307(3) 1 calc R U P C 1
C8Q C 0.7721(5) 0.8907(11) 0.8979(4) 0.086(3) Uani 0.307(3) 1 d D U P C 1
H8QA H 0.7502 0.9447 0.9060 0.103 Uiso 0.307(3) 1 calc R U P C 1
H8QB H 0.7643 0.8475 0.9225 0.103 Uiso 0.307(3) 1 calc R U P C 1
C9Q C 0.8585(5) 0.9027(9) 0.9087(5) 0.0589(9) Uani 0.307(3) 1 d D U P C 1
H9QA H 0.8819 0.9197 0.9451 0.088 Uiso 0.307(3) 1 calc R U P C 1
H9QB H 0.8820 0.8493 0.9023 0.088 Uiso 0.307(3) 1 calc R U P C 1
H9QC H 0.8679 0.9470 0.8858 0.088 Uiso 0.307(3) 1 calc R U P C 1
C4Z C 0.6775(9) 0.7180(8) 0.8929(6) 0.0365(8) Uani 0.193(3) 1 d D U P C 2
H4ZA H 0.6224 0.7030 0.8865 0.055 Uiso 0.193(3) 1 calc R U P C 2
H4ZB H 0.7007 0.6799 0.8729 0.055 Uiso 0.193(3) 1 calc R U P C 2
H4ZC H 0.7054 0.7122 0.9301 0.055 Uiso 0.193(3) 1 calc R U P C 2
C5Z C 0.6832(7) 0.8053(8) 0.8767(6) 0.0430(18) Uani 0.193(3) 1 d D U P C 2
H5ZA H 0.6501 0.8278 0.8970 0.052 Uiso 0.193(3) 1 calc R U P C 2
H5ZB H 0.6455 0.7965 0.8417 0.052 Uiso 0.193(3) 1 calc R U P C 2
C6Z C 0.7061(6) 0.8904(11) 0.8638(8) 0.063(2) Uani 0.193(3) 1 d D U P C 2
H6ZA H 0.7234 0.9256 0.8957 0.076 Uiso 0.193(3) 1 calc R U P C 2
H6ZB H 0.6610 0.9188 0.8388 0.076 Uiso 0.193(3) 1 calc R U P C 2
C7Z C 0.7761(7) 0.8797(10) 0.8388(6) 0.069(3) Uani 0.193(3) 1 d D U P C 2
H7ZA H 0.7738 0.8235 0.8220 0.082 Uiso 0.193(3) 1 calc R U P C 2
H7ZB H 0.7740 0.9246 0.8127 0.082 Uiso 0.193(3) 1 calc R U P C 2
C8Z C 0.8508(6) 0.8881(17) 0.8859(8) 0.086(3) Uani 0.193(3) 1 d D U P C 2
H8ZA H 0.8907 0.8949 0.8678 0.103 Uiso 0.193(3) 1 calc R U P C 2
H8ZB H 0.8572 0.8288 0.8986 0.103 Uiso 0.193(3) 1 calc R U P C 2
C9Z C 0.8949(12) 0.9419(12) 0.9430(7) 0.0589(9) Uani 0.193(3) 1 d D U P C 2
H9ZA H 0.9476 0.9192 0.9590 0.088 Uiso 0.193(3) 1 calc R U P C 2
H9ZB H 0.8983 1.0024 0.9355 0.088 Uiso 0.193(3) 1 calc R U P C 2
H9ZC H 0.8640 0.9347 0.9670 0.088 Uiso 0.193(3) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Dy Dy -0.1892 4.4098 '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
N1 Dy1 N4 125.01(6) . .
N1 Dy1 N3 117.24(6) . .
N4 Dy1 N3 82.90(7) . .
N1 Dy1 N2 81.74(6) . .
N4 Dy1 N2 117.86(6) . .
N3 Dy1 N2 138.27(7) . .
N1 Dy1 C27 146.99(6) . .
N4 Dy1 C27 59.19(7) . .
N3 Dy1 C27 31.60(6) . .
N2 Dy1 C27 127.71(6) . .
N1 Dy1 C28 152.04(6) . .
N4 Dy1 C28 31.68(7) . .
N3 Dy1 C28 59.05(6) . .
N2 Dy1 C28 120.36(6) . .
C27 Dy1 C28 29.59(7) . .
N1 Dy1 C1 31.10(7) . .
N4 Dy1 C1 151.36(7) . .
N3 Dy1 C1 119.71(6) . .
N2 Dy1 C1 58.13(6) . .
C27 Dy1 C1 148.24(7) . .
C28 Dy1 C1 176.67(6) . .
N1 Dy1 C2 58.20(6) . .
N4 Dy1 C2 146.78(6) . .
N3 Dy1 C2 127.31(6) . .
N2 Dy1 C2 31.05(6) . .
C27 Dy1 C2 139.71(6) . .
C28 Dy1 C2 148.53(6) . .
C1 Dy1 C2 29.12(6) . .
C3 N1 C1 118.47(18) . .
C3 N1 Dy1 146.83(15) . .
C1 N1 Dy1 93.68(12) . .
C15 N2 C2 118.53(17) . .
C15 N2 Dy1 147.31(14) . .
C2 N2 Dy1 92.82(12) . .
C29 N3 C27 117.24(18) . .
C29 N3 Dy1 150.39(15) . .
C27 N3 Dy1 91.57(12) . .
C41 N4 C28 116.24(18) . .
C41 N4 Dy1 147.89(15) . .
C28 N4 Dy1 91.78(13) . .
C2 C1 N1 123.86(19) . .
C2 C1 Dy1 75.56(12) . .
N1 C1 Dy1 55.22(10) . .
C1 C2 N2 124.34(19) . .
C1 C2 Dy1 75.32(13) . .
N2 C2 Dy1 56.13(10) . .
N1 C3 C8 122.2(2) . .
N1 C3 C4 118.9(2) . .
C8 C3 C4 118.9(2) . .
C5 C4 C3 119.4(2) . .
C5 C4 C9 119.9(2) . .
C3 C4 C9 120.7(2) . .
C6 C5 C4 121.5(2) . .
C5 C6 C7 119.4(2) . .
C6 C7 C8 121.5(2) . .
C7 C8 C3 119.2(2) . .
C7 C8 C12 118.8(2) . .
C3 C8 C12 121.8(2) . .
C4 C9 C10 110.8(2) . .
C4 C9 C11 114.1(2) . .
C10 C9 C11 110.6(2) . .
C8 C12 C14 111.7(2) . .
C8 C12 C13 111.8(2) . .
C14 C12 C13 110.5(2) . .
N2 C15 C20 123.09(19) . .
N2 C15 C16 118.35(19) . .
C20 C15 C16 118.49(19) . .
C17 C16 C15 119.7(2) . .
C17 C16 C21' 114.8(5) . .
C15 C16 C21' 125.3(5) . .
C17 C16 C21 122.0(2) . .
C15 C16 C21 118.3(2) . .
C18 C17 C16 121.5(2) . .
C19 C18 C17 119.0(2) . .
C18 C19 C20 122.0(2) . .
C19 C20 C15 119.1(2) . .
C19 C20 C24 117.9(2) . .
C15 C20 C24 122.85(19) . .
C22 C21 C16 114.4(3) . .
C22 C21 C23 106.3(3) . .
C16 C21 C23 108.1(3) . .
C23' C21' C16 122.1(10) . .
C23' C21' C22' 106.7(9) . .
C16 C21' C22' 107.8(8) . .
C20 C24 C25 112.7(2) . .
C20 C24 C26 110.88(19) . .
C25 C24 C26 109.4(2) . .
C28 C27 N3 124.6(2) . .
C28 C27 Dy1 75.26(13) . .
N3 C27 Dy1 56.83(10) . .
C27 C28 N4 124.55(19) . .
C27 C28 Dy1 75.15(13) . .
N4 C28 Dy1 56.54(11) . .
N3 C29 C34 122.2(2) . .
N3 C29 C30 119.3(2) . .
C34 C29 C30 118.4(2) . .
C31 C30 C29 119.8(2) . .
C31 C30 C35 118.4(2) . .
C29 C30 C35 121.8(2) . .
C32 C31 C30 121.3(2) . .
C33 C32 C31 118.8(2) . .
C32 C33 C34 122.2(2) . .
C33 C34 C29 119.3(2) . .
C33 C34 C38 117.9(2) . .
C29 C34 C38 122.7(2) . .
C36 C35 C30 113.5(2) . .
C36 C35 C37 106.4(3) . .
C30 C35 C37 110.6(3) . .
C34 C38 C39 112.3(2) . .
C34 C38 C40 111.4(2) . .
C39 C38 C40 110.0(2) . .
N4 C41 C46 121.7(2) . .
N4 C41 C42 119.0(2) . .
C46 C41 C42 119.3(2) . .
C43 C42 C41 119.3(2) . .
C43 C42 C47 120.7(2) . .
C41 C42 C47 119.93(19) . .
C44 C43 C42 121.1(2) . .
C45 C44 C43 119.5(2) . .
C44 C45 C46 121.9(2) . .
C45 C46 C41 118.8(2) . .
C45 C46 C50 119.4(2) . .
C41 C46 C50 121.5(2) . .
C49 C47 C42 114.6(2) . .
C49 C47 C48 110.4(2) . .
C42 C47 C48 109.2(2) . .
C46 C50 C52 113.3(3) . .
C46 C50 C51 110.1(2) . .
C52 C50 C51 109.7(2) . .
O5S Li1 O1S 98.16(19) . .
O5S Li1 O3S 164.8(2) . .
O1S Li1 O3S 96.80(19) . .
O5S Li1 O4S 88.92(18) . .
O1S Li1 O4S 172.7(2) . .
O3S Li1 O4S 76.22(16) . .
O5S Li1 O6S 78.18(16) . .
O1S Li1 O6S 90.21(18) . .
O3S Li1 O6S 99.0(2) . .
O4S Li1 O6S 92.79(18) . .
O5S Li1 O2S 92.67(19) . .
O1S Li1 O2S 78.04(16) . .
O3S Li1 O2S 93.18(17) . .
O4S Li1 O2S 100.16(19) . .
O6S Li1 O2S 164.0(2) . .
C2S O1S C1S 111.5(2) . .
C2S O1S Li1 111.8(2) . .
C1S O1S Li1 122.19(19) . .
C4S O2S C3S 111.7(2) . .
C4S O2S Li1 124.59(19) . .
C3S O2S Li1 105.4(2) . .
C5S O3S C6S 111.8(2) . .
C5S O3S Li1 125.7(2) . .
C6S O3S Li1 114.3(2) . .
C7S O4S C8S 112.1(2) . .
C7S O4S Li1 113.4(2) . .
C8S O4S Li1 125.5(2) . .
C9S O5S C10S 112.2(2) . .
C9S O5S Li1 128.6(2) . .
C10S O5S Li1 114.5(2) . .
C12S O6S C11S 112.3(2) . .
C12S O6S Li1 123.8(2) . .
C11S O6S Li1 105.40(19) . .
O1S C2S C3S 108.3(2) . .
O2S C3S C2S 107.1(2) . .
O3S C6S C7S 108.7(2) . .
O4S C7S C6S 109.1(2) . .
O5S C10S C11S 108.1(2) . .
O6S C11S C10S 107.9(2) . .
C1Q C2Q C3Q 115.3(6) . .
C3Q C3Q C2Q 115.1(7) 3_767 .
C3Z C2Z C1Z 106.1(6) . .
C2Z C3Z C3Z 106.8(7) . 3_767
C4Q C5Q C6Q 109.7(7) . .
C5Q C6Q C7Q 99.4(8) . .
C6Q C7Q C8Q 104.6(9) . .
C9Q C8Q C7Q 117.9(10) . .
C4Z C5Z C6Z 168.4(12) . .
C5Z C6Z C7Z 108.3(12) . .
C8Z C7Z C6Z 104.0(11) . .
C7Z C8Z C9Z 145.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 N1 2.2293(18) .
Dy1 N4 2.2326(19) .
Dy1 N3 2.2385(18) .
Dy1 N2 2.2540(18) .
Dy1 C27 2.673(2) .
Dy1 C28 2.675(2) .
Dy1 C1 2.708(2) .
Dy1 C2 2.711(2) .
N1 C3 1.401(3) .
N1 C1 1.402(3) .
N2 C15 1.397(3) .
N2 C2 1.400(3) .
N3 C29 1.400(3) .
N3 C27 1.401(3) .
N4 C41 1.404(3) .
N4 C28 1.405(3) .
C1 C2 1.363(3) .
C3 C8 1.415(3) .
C3 C4 1.416(3) .
C4 C5 1.393(3) .
C4 C9 1.514(3) .
C5 C6 1.377(4) .
C6 C7 1.378(4) .
C7 C8 1.395(3) .
C8 C12 1.518(3) .
C9 C10 1.522(4) .
C9 C11 1.533(3) .
C12 C14 1.521(4) .
C12 C13 1.522(4) .
C15 C20 1.416(3) .
C15 C16 1.417(3) .
C16 C17 1.386(3) .
C16 C21' 1.461(14) .
C16 C21 1.544(5) .
C17 C18 1.384(4) .
C18 C19 1.371(3) .
C19 C20 1.394(3) .
C20 C24 1.519(3) .
C21 C22 1.509(4) .
C21 C23 1.591(5) .
C21' C23' 1.376(15) .
C21' C22' 1.632(15) .
C24 C25 1.520(4) .
C24 C26 1.537(3) .
C27 C28 1.366(3) .
C29 C34 1.411(3) .
C29 C30 1.416(3) .
C30 C31 1.387(3) .
C30 C35 1.516(4) .
C31 C32 1.386(4) .
C32 C33 1.369(4) .
C33 C34 1.391(3) .
C34 C38 1.521(3) .
C35 C36 1.469(4) .
C35 C37 1.582(5) .
C38 C39 1.531(4) .
C38 C40 1.535(3) .
C41 C46 1.415(3) .
C41 C42 1.419(3) .
C42 C43 1.392(3) .
C42 C47 1.508(3) .
C43 C44 1.386(4) .
C44 C45 1.371(4) .
C45 C46 1.396(3) .
C46 C50 1.514(3) .
C47 C49 1.506(3) .
C47 C48 1.543(4) .
C50 C52 1.515(5) .
C50 C51 1.529(4) .
Li1 O5S 2.062(5) .
Li1 O1S 2.120(5) .
Li1 O3S 2.125(5) .
Li1 O4S 2.142(5) .
Li1 O6S 2.151(5) .
Li1 O2S 2.174(5) .
O1S C2S 1.415(4) .
O1S C1S 1.424(3) .
O2S C4S 1.412(3) .
O2S C3S 1.428(3) .
O3S C5S 1.426(4) .
O3S C6S 1.428(3) .
O4S C7S 1.408(3) .
O4S C8S 1.423(4) .
O5S C9S 1.414(4) .
O5S C10S 1.425(3) .
O6S C12S 1.420(3) .
O6S C11S 1.430(3) .
C2S C3S 1.489(4) .
C6S C7S 1.488(5) .
C10S C11S 1.482(4) .
C1Q C2Q 1.522(7) .
C2Q C3Q 1.523(7) .
C3Q C3Q 1.514(13) 3_767
C1Z C2Z 1.527(8) .
C2Z C3Z 1.469(7) .
C3Z C3Z 1.547(15) 3_767
C4Q C5Q 1.491(8) .
C5Q C6Q 1.518(8) .
C6Q C7Q 1.519(9) .
C7Q C8Q 1.555(9) .
C8Q C9Q 1.501(9) .
C4Z C5Z 1.457(16) .
C5Z C6Z 1.473(18) .
C6Z C7Z 1.608(17) .
C7Z C8Z 1.548(17) .
C8Z C9Z 1.72(2) .
