#------------------------------------------------------------------------------
#$Date: 2023-09-28 11:37:33 +0300 (Thu, 28 Sep 2023) $
#$Revision: 286586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/75/8107575.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_8107575
loop_
_publ_author_name
'Ling, Bo-Kai'
'Huang, Ling-Yu'
_publ_section_title
;
 Crystal structure of dipyridine-k1
 N-tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olato-k2
 O,O′)dysprosium(III), DyC43H67O6N2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              831
_journal_page_last               833
_journal_paper_doi               10.1515/ncrs-2023-0203
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C43 H67 Dy N2 O6'
_chemical_formula_sum            'C43 H67 Dy N2 O6'
_chemical_formula_weight         870.48
_chemical_name_systematic        Dythd-py
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                94.903(4)
_cell_angle_beta                 98.580(4)
_cell_angle_gamma                105.417(4)
_cell_formula_units_Z            2
_cell_length_a                   10.384(3)
_cell_length_b                   13.502(4)
_cell_length_c                   16.972(5)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.45
_cell_volume                     2248.6(11)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25176
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.578
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.6694.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      .
_exptl_crystal_description       plate
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.413
_refine_diff_density_min         -2.457
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7762
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0519
_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)+(0.0130P)²+27.9048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7453
_reflns_number_total             7762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0203_suppl.cif
_cod_data_source_block           p1
_cod_database_code               8107575
_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   0.848
_shelx_estimated_absorpt_t_min   0.629
_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 bond restraints
 C32, C30, C33, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C30 \\sim C32 \\sim C31 \\sim C33: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C31A \\sim C32A \\sim C30A \\sim C33: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C22 \\sim C19 \\sim C21 \\sim C20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C32(0.5) H32A(0.5)
 H32B(0.5) H32C(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C30A(0.5) H30D(0.5)
 H30E(0.5) H30F(0.5) C31A(0.5) H31D(0.5) H31E(0.5) H31F(0.5) C32A(0.5)
 H32D(0.5) H32E(0.5) H32F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C6(H6), C17(H17), C38(H38), C28(H28), C39(H39), C34(H34), C42(H42),
 C40(H40), C35(H35), C37(H37), C41(H41), C36(H36)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C), C4(H4A,H4B,H4C), C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C11(H11A,
 H11B,H11C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C),
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C30A(H30D,H30E,
 H30F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1825(12) 0.5262(8) 0.6059(7) 0.057(3) Uani 1 1 d . . . . .
H1A H 0.2444 0.5303 0.5672 0.085 Uiso 1 1 calc GR . . . .
H1B H 0.1174 0.5650 0.5902 0.085 Uiso 1 1 calc GR . . . .
H1C H 0.1334 0.4535 0.6065 0.085 Uiso 1 1 calc GR . . . .
C2 C 0.3526(9) 0.6816(6) 0.6868(6) 0.037(2) Uani 1 1 d . . . . .
H2A H 0.4081 0.7101 0.7399 0.056 Uiso 1 1 calc GR . . . .
H2B H 0.2947 0.7259 0.6712 0.056 Uiso 1 1 calc GR . . . .
H2C H 0.4120 0.6790 0.6474 0.056 Uiso 1 1 calc GR . . . .
C3 C 0.2641(8) 0.5728(6) 0.6899(5) 0.0246(16) Uani 1 1 d . . . . .
C4 C 0.1672(10) 0.5780(8) 0.7481(7) 0.047(3) Uani 1 1 d . . . . .
H4A H 0.1103 0.5080 0.7504 0.071 Uiso 1 1 calc GR . . . .
H4B H 0.1093 0.6212 0.7297 0.071 Uiso 1 1 calc GR . . . .
H4C H 0.2194 0.6081 0.8017 0.071 Uiso 1 1 calc GR . . . .
C5 C 0.3452(7) 0.4969(6) 0.7178(4) 0.0201(15) Uani 1 1 d . . . . .
C6 C 0.4845(8) 0.5222(6) 0.7269(5) 0.0234(16) Uani 1 1 d . . . . .
H6 H 0.5312 0.5882 0.7149 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5625(7) 0.4556(6) 0.7530(4) 0.0198(15) Uani 1 1 d . . . . .
C8 C 0.7176(7) 0.4902(6) 0.7577(5) 0.0253(17) Uani 1 1 d . . . . .
C9 C 0.7441(10) 0.4812(10) 0.6713(6) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.7058 0.4092 0.6461 0.080 Uiso 1 1 calc GR . . . .
H9B H 0.8421 0.5027 0.6719 0.080 Uiso 1 1 calc GR . . . .
H9C H 0.7012 0.5260 0.6408 0.080 Uiso 1 1 calc GR . . . .
C10 C 0.7825(10) 0.6017(8) 0.7968(7) 0.053(3) Uani 1 1 d . . . . .
H10A H 0.7501 0.6486 0.7630 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.8814 0.6178 0.8026 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.7577 0.6105 0.8499 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.7833(9) 0.4191(8) 0.8042(7) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.7627 0.4214 0.8587 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.8819 0.4422 0.8070 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.7475 0.3479 0.7767 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.2598(8) 0.2296(6) 0.5538(4) 0.0223(16) Uani 1 1 d . . . . .
C13 C 0.3451(8) 0.2515(6) 0.4874(4) 0.0255(17) Uani 1 1 d . . . . .
C14 C 0.4137(9) 0.3677(7) 0.5003(5) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.3445 0.4049 0.4928 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.4745 0.3850 0.4614 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.4663 0.3880 0.5550 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.4529(9) 0.1932(8) 0.4975(6) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.5055 0.2120 0.5523 0.061 Uiso 1 1 calc GR . . . .
H15B H 0.5137 0.2118 0.4588 0.061 Uiso 1 1 calc GR . . . .
H15C H 0.4086 0.1184 0.4880 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.2618(9) 0.2203(8) 0.4022(5) 0.038(2) Uani 1 1 d . . . . .
H16A H 0.2141 0.1461 0.3945 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.3226 0.2347 0.3630 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.1956 0.2600 0.3945 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.1199(7) 0.2102(6) 0.5385(4) 0.0231(16) Uani 1 1 d . . . . .
H17 H 0.0767 0.2051 0.4843 0.028 Uiso 1 1 calc R . . . .
C18 C 0.0378(7) 0.1975(6) 0.5973(4) 0.0188(15) Uani 1 1 d . . . . .
C19 C -0.1167(8) 0.1774(7) 0.5718(5) 0.0318(18) Uani 1 1 d . U . . .
C20 C -0.1878(11) 0.1577(14) 0.6402(7) 0.083(4) Uani 1 1 d . U . . .
H20A H -0.1695 0.0976 0.6631 0.125 Uiso 1 1 calc GR . . . .
H20B H -0.2857 0.1439 0.6218 0.125 Uiso 1 1 calc GR . . . .
H20C H -0.1555 0.2186 0.6813 0.125 Uiso 1 1 calc GR . . . .
C21 C -0.1728(12) 0.0847(13) 0.5069(10) 0.095(5) Uani 1 1 d . U . . .
H21A H -0.1393 0.1022 0.4574 0.142 Uiso 1 1 calc GR . . . .
H21B H -0.2722 0.0661 0.4967 0.142 Uiso 1 1 calc GR . . . .
H21C H -0.1431 0.0259 0.5247 0.142 Uiso 1 1 calc GR . . . .
C22 C -0.1427(12) 0.2685(11) 0.5345(10) 0.082(4) Uani 1 1 d . U . . .
H22A H -0.1021 0.3316 0.5728 0.123 Uiso 1 1 calc GR . . . .
H22B H -0.2409 0.2581 0.5203 0.123 Uiso 1 1 calc GR . . . .
H22C H -0.1023 0.2753 0.4859 0.123 Uiso 1 1 calc GR . . . .
C23 C 0.0838(8) -0.0634(6) 0.8368(5) 0.0307(19) Uani 1 1 d . . . . .
C24 C 0.1142(12) -0.1277(7) 0.7673(8) 0.061(3) Uani 1 1 d . . . . .
H24A H 0.1105 -0.0921 0.7195 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.0466 -0.1958 0.7559 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.2050 -0.1366 0.7819 0.091 Uiso 1 1 calc GR . . . .
C25 C -0.0597(9) -0.0530(7) 0.8122(7) 0.045(2) Uani 1 1 d . . . . .
H25A H -0.0833 -0.0143 0.8567 0.067 Uiso 1 1 calc GR . . . .
H25B H -0.1246 -0.1222 0.7991 0.067 Uiso 1 1 calc GR . . . .
H25C H -0.0629 -0.0160 0.7650 0.067 Uiso 1 1 calc GR . . . .
C26 C 0.0852(11) -0.1198(8) 0.9114(7) 0.058(3) Uani 1 1 d . . . . .
H26A H 0.1741 -0.1321 0.9260 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.0145 -0.1863 0.8997 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.0680 -0.0772 0.9562 0.086 Uiso 1 1 calc GR . . . .
C27 C 0.1840(7) 0.0453(6) 0.8479(5) 0.0218(16) Uani 1 1 d . . . . .
C28 C 0.2725(9) 0.0860(6) 0.9217(5) 0.0308(18) Uani 1 1 d . . . . .
H28 H 0.2662 0.0445 0.9641 0.037 Uiso 1 1 calc R . . . .
C29 C 0.3688(8) 0.1831(6) 0.9369(5) 0.0253(17) Uani 1 1 d . . . . .
C30 C 0.6141(18) 0.2505(18) 1.0062(10) 0.044(4) Uani 0.5 1 d . U P A 2
H30A H 0.6308 0.1896 0.9786 0.066 Uiso 0.5 1 calc GR . P A 2
H30B H 0.6761 0.2725 1.0580 0.066 Uiso 0.5 1 calc GR . P A 2
H30C H 0.6293 0.3070 0.9730 0.066 Uiso 0.5 1 calc GR . P A 2
C30A C 0.353(3) 0.203(2) 1.0855(14) 0.078(7) Uani 0.5 1 d . U P A 1
H30D H 0.2775 0.2315 1.0685 0.117 Uiso 0.5 1 calc GR . P A 1
H30E H 0.4008 0.2369 1.1391 0.117 Uiso 0.5 1 calc GR . P A 1
H30F H 0.3169 0.1281 1.0873 0.117 Uiso 0.5 1 calc GR . P A 1
C31 C 0.451(3) 0.1389(19) 1.0781(12) 0.060(5) Uani 0.5 1 d . U P A 2
H31A H 0.3573 0.1124 1.0864 0.090 Uiso 0.5 1 calc GR . P A 2
H31B H 0.5103 0.1696 1.1298 0.090 Uiso 0.5 1 calc GR . P A 2
H31C H 0.4809 0.0819 1.0545 0.090 Uiso 0.5 1 calc GR . P A 2
C31A C 0.545(3) 0.164(3) 1.0408(17) 0.088(7) Uani 0.5 1 d . U P A 1
H31D H 0.4962 0.0905 1.0282 0.131 Uiso 0.5 1 calc GR . P A 1
H31E H 0.5828 0.1807 1.0984 0.131 Uiso 0.5 1 calc GR . P A 1
H31F H 0.6192 0.1807 1.0101 0.131 Uiso 0.5 1 calc GR . P A 1
C32 C 0.429(3) 0.312(2) 1.0546(15) 0.062(5) Uani 0.5 1 d . U P A 2
H32A H 0.4486 0.3662 1.0197 0.093 Uiso 0.5 1 calc GR . P A 2
H32B H 0.4845 0.3369 1.1081 0.093 Uiso 0.5 1 calc GR . P A 2
H32C H 0.3323 0.2949 1.0590 0.093 Uiso 0.5 1 calc GR . P A 2
C32A C 0.496(3) 0.341(2) 1.0368(18) 0.080(8) Uani 0.5 1 d . U P A 1
H32D H 0.5723 0.3713 1.0102 0.119 Uiso 0.5 1 calc GR . P A 1
H32E H 0.5220 0.3642 1.0948 0.119 Uiso 0.5 1 calc GR . P A 1
H32F H 0.4176 0.3646 1.0154 0.119 Uiso 0.5 1 calc GR . P A 1
C33 C 0.4585(11) 0.2215(8) 1.0211(5) 0.045(2) Uani 1 1 d . U . . .
C34 C 0.4016(9) 0.0449(7) 0.6851(5) 0.0340(19) Uani 1 1 d . . . . .
H34 H 0.3228 0.0389 0.6464 0.041 Uiso 1 1 calc R . . . .
C35 C 0.4646(11) -0.0331(7) 0.6807(6) 0.045(2) Uani 1 1 d . . . . .
H35 H 0.4288 -0.0917 0.6407 0.054 Uiso 1 1 calc R . . . .
C36 C 0.5801(10) -0.0242(7) 0.7355(7) 0.046(3) Uani 1 1 d . . . . .
H36 H 0.6259 -0.0764 0.7339 0.056 Uiso 1 1 calc R . . . .
C37 C 0.6278(10) 0.0616(8) 0.7924(6) 0.043(2) Uani 1 1 d . . . . .
H37 H 0.7075 0.0699 0.8310 0.051 Uiso 1 1 calc R . . . .
C38 C 0.5582(8) 0.1356(6) 0.7928(5) 0.0302(18) Uani 1 1 d . . . . .
H38 H 0.5923 0.1948 0.8323 0.036 Uiso 1 1 calc R . . . .
C39 C 0.2034(10) 0.3953(7) 0.9003(5) 0.037(2) Uani 1 1 d . . . . .
H39 H 0.2884 0.4390 0.8937 0.044 Uiso 1 1 calc R . . . .
C40 C 0.1430(12) 0.4257(8) 0.9615(6) 0.048(3) Uani 1 1 d . . . . .
H40 H 0.1847 0.4892 0.9957 0.058 Uiso 1 1 calc R . . . .
C41 C 0.0203(11) 0.3616(9) 0.9719(6) 0.049(3) Uani 1 1 d . . . . .
H41 H -0.0231 0.3794 1.0142 0.059 Uiso 1 1 calc R . . . .
C42 C -0.0374(10) 0.2719(8) 0.9202(6) 0.042(2) Uani 1 1 d . . . . .
H42 H -0.1225 0.2272 0.9255 0.051 Uiso 1 1 calc R . . . .
C43 C 0.0287(8) 0.2473(7) 0.8606(5) 0.0290(18) Uani 1 1 d . . . . .
H43 H -0.0126 0.1846 0.8253 0.035 Uiso 1 1 calc R . . . .
Dy01 Dy 0.29504(3) 0.25154(3) 0.75313(2) 0.01750(12) Uani 1 1 d . . . . .
N1 N 0.1483(7) 0.3067(5) 0.8492(4) 0.0262(14) Uani 1 1 d . . . . .
N2 N 0.4457(7) 0.1281(5) 0.7406(4) 0.0263(14) Uani 1 1 d . . . . .
O1 O 0.5118(5) 0.3668(4) 0.7715(3) 0.0234(11) Uani 1 1 d . . . . .
O2 O 0.2725(5) 0.4109(4) 0.7299(4) 0.0313(13) Uani 1 1 d . . . . .
O3 O 0.3274(5) 0.2356(5) 0.6238(3) 0.0299(13) Uani 1 1 d . . . . .
O4 O 0.0817(5) 0.2027(4) 0.6716(3) 0.0218(11) Uani 1 1 d . . . . .
O5 O 0.1819(5) 0.0937(4) 0.7879(3) 0.0200(11) Uani 1 1 d . . . . .
O6 O 0.3906(5) 0.2453(4) 0.8856(3) 0.0229(11) Uani 1 1 d . . . . .
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 Dy01 O6 72.83(17) . .
O5 Dy01 O4 74.25(17) . .
O5 Dy01 O1 140.79(17) . .
O5 Dy01 N2 72.28(19) . .
O5 Dy01 N1 78.28(19) . .
O6 Dy01 N2 75.49(19) . .
O6 Dy01 N1 70.65(19) . .
O4 Dy01 O6 138.45(18) . .
O4 Dy01 O1 143.60(17) . .
O4 Dy01 N2 117.05(19) . .
O4 Dy01 N1 78.5(2) . .
O1 Dy01 O6 75.67(18) . .
O1 Dy01 N2 77.73(19) . .
O1 Dy01 N1 112.4(2) . .
O3 Dy01 O5 111.3(2) . .
O3 Dy01 O6 143.83(18) . .
O3 Dy01 O4 72.78(18) . .
O3 Dy01 O1 81.92(19) . .
O3 Dy01 O2 84.9(2) . .
O3 Dy01 N2 72.2(2) . .
O3 Dy01 N1 145.20(19) . .
O2 Dy01 O5 143.11(18) . .
O2 Dy01 O6 113.8(2) . .
O2 Dy01 O4 79.96(18) . .
O2 Dy01 O1 71.98(18) . .
O2 Dy01 N2 144.2(2) . .
O2 Dy01 N1 71.0(2) . .
N1 Dy01 N2 140.3(2) . .
C27 O5 Dy01 138.3(5) . .
C29 O6 Dy01 136.3(5) . .
C18 O4 Dy01 135.3(5) . .
C7 O1 Dy01 135.8(4) . .
C12 O3 Dy01 138.1(5) . .
C5 O2 Dy01 138.6(5) . .
C38 N2 Dy01 123.6(5) . .
C38 N2 C34 116.9(7) . .
C34 N2 Dy01 119.0(5) . .
C43 N1 Dy01 124.9(5) . .
C43 N1 C39 116.4(7) . .
C39 N1 Dy01 118.1(6) . .
N1 C43 H43 118.2 . .
N1 C43 C42 123.6(9) . .
C42 C43 H43 118.2 . .
C7 C6 H6 118.0 . .
C5 C6 H6 118.0 . .
C5 C6 C7 124.0(7) . .
C12 C17 H17 117.7 . .
C12 C17 C18 124.5(7) . .
C18 C17 H17 117.7 . .
O5 C27 C28 123.3(7) . .
O5 C27 C23 116.1(7) . .
C28 C27 C23 120.7(7) . .
O1 C7 C6 123.6(7) . .
O1 C7 C8 116.8(6) . .
C6 C7 C8 119.6(7) . .
O2 C5 C6 123.7(7) . .
O2 C5 C3 114.2(6) . .
C6 C5 C3 122.2(7) . .
O6 C29 C28 124.5(7) . .
O6 C29 C33 115.0(7) . .
C28 C29 C33 120.4(7) . .
O3 C12 C17 122.9(7) . .
O3 C12 C13 115.2(6) . .
C17 C12 C13 121.8(7) . .
N2 C38 H38 118.3 . .
N2 C38 C37 123.4(8) . .
C37 C38 H38 118.3 . .
O4 C18 C17 124.4(6) . .
O4 C18 C19 116.4(6) . .
C17 C18 C19 119.1(6) . .
C9 C8 C7 107.1(6) . .
C10 C8 C7 112.8(7) . .
C10 C8 C9 108.6(8) . .
C10 C8 C11 109.0(8) . .
C11 C8 C7 110.4(7) . .
C11 C8 C9 108.9(8) . .
C27 C28 H28 117.6 . .
C29 C28 C27 124.7(7) . .
C29 C28 H28 117.6 . .
C20 C19 C18 111.6(7) . .
C20 C19 C22 111.3(10) . .
C20 C19 C21 108.9(11) . .
C22 C19 C18 108.7(7) . .
C22 C19 C21 106.2(11) . .
C21 C19 C18 110.0(8) . .
C14 C13 C12 106.3(6) . .
C14 C13 C16 109.3(7) . .
C14 C13 C15 109.6(7) . .
C16 C13 C12 113.8(7) . .
C15 C13 C12 108.5(6) . .
C15 C13 C16 109.1(7) . .
C2 C3 C5 114.0(6) . .
C2 C3 C4 109.2(7) . .
C2 C3 C1 109.5(7) . .
C4 C3 C5 107.5(6) . .
C4 C3 C1 109.5(8) . .
C1 C3 C5 107.0(6) . .
N1 C39 H39 118.3 . .
N1 C39 C40 123.5(9) . .
C40 C39 H39 118.3 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C34 H34 118.3 . .
N2 C34 C35 123.5(9) . .
C35 C34 H34 118.3 . .
C25 C23 C27 108.0(6) . .
C25 C23 C26 107.9(8) . .
C26 C23 C27 115.2(8) . .
C24 C23 C27 107.8(7) . .
C24 C23 C25 107.8(9) . .
C24 C23 C26 110.0(8) . .
C43 C42 H42 120.4 . .
C41 C42 C43 119.3(9) . .
C41 C42 H42 120.4 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C39 C40 H40 120.8 . .
C39 C40 C41 118.4(9) . .
C41 C40 H40 120.8 . .
C34 C35 H35 120.6 . .
C36 C35 C34 118.7(9) . .
C36 C35 H35 120.6 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C38 C37 H37 120.5 . .
C36 C37 C38 119.0(9) . .
C36 C37 H37 120.5 . .
C42 C41 C40 118.9(9) . .
C42 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
C35 C36 H36 120.7 . .
C37 C36 C35 118.6(8) . .
C37 C36 H36 120.7 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C29 C33 C30 105.7(9) . .
C29 C33 C30A 105.6(11) . .
C29 C33 C32A 109.4(12) . .
C32 C33 C29 108.7(12) . .
C32 C33 C30 110.2(16) . .
C32 C33 C31 112.9(17) . .
C31 C33 C29 114.8(11) . .
C31 C33 C30 104.3(14) . .
C31A C33 C29 113.1(14) . .
C31A C33 C30A 106(2) . .
C31A C33 C32A 125(2) . .
C32A C33 C30A 94.9(18) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C3 C1 H1A 109.5 . .
C3 C1 H1B 109.5 . .
C3 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C33 C30 H30A 109.5 . .
C33 C30 H30B 109.5 . .
C33 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
C33 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C33 C31 H31A 109.5 . .
C33 C31 H31B 109.5 . .
C33 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C30A H30D 109.5 . .
C33 C30A H30E 109.5 . .
C33 C30A H30F 109.5 . .
H30D C30A H30E 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C33 C31A H31D 109.5 . .
C33 C31A H31E 109.5 . .
C33 C31A H31F 109.5 . .
H31D C31A H31E 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
C33 C32A H32D 109.5 . .
C33 C32A H32E 109.5 . .
C33 C32A H32F 109.5 . .
H32D C32A H32E 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy01 O5 2.316(5) .
Dy01 O6 2.336(5) .
Dy01 O4 2.326(5) .
Dy01 O1 2.330(5) .
Dy01 O3 2.271(5) .
Dy01 O2 2.286(5) .
Dy01 N2 2.587(6) .
Dy01 N1 2.583(6) .
O5 C27 1.257(9) .
O6 C29 1.264(9) .
O4 C18 1.264(9) .
O1 C7 1.262(9) .
O3 C12 1.270(9) .
O2 C5 1.257(9) .
N2 C38 1.331(11) .
N2 C34 1.333(11) .
N1 C43 1.339(11) .
N1 C39 1.349(11) .
C43 H43 0.9500 .
C43 C42 1.370(12) .
C6 H6 0.9500 .
C6 C7 1.416(10) .
C6 C5 1.376(10) .
C17 H17 0.9500 .
C17 C12 1.386(10) .
C17 C18 1.398(10) .
C27 C28 1.408(11) .
C27 C23 1.534(11) .
C7 C8 1.541(10) .
C5 C3 1.551(10) .
C29 C28 1.398(12) .
C29 C33 1.549(11) .
C12 C13 1.536(10) .
C38 H38 0.9500 .
C38 C37 1.381(12) .
C18 C19 1.542(10) .
C8 C9 1.532(12) .
C8 C10 1.522(13) .
C8 C11 1.526(12) .
C28 H28 0.9500 .
C19 C20 1.472(14) .
C19 C22 1.498(14) .
C19 C21 1.519(16) .
C13 C14 1.522(12) .
C13 C16 1.532(11) .
C13 C15 1.529(12) .
C3 C2 1.522(11) .
C3 C4 1.523(12) .
C3 C1 1.533(12) .
C39 H39 0.9500 .
C39 C40 1.378(13) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C34 H34 0.9500 .
C34 C35 1.382(13) .
C23 C25 1.532(12) .
C23 C26 1.533(12) .
C23 C24 1.526(14) .
C42 H42 0.9500 .
C42 C41 1.367(15) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C40 H40 0.9500 .
C40 C41 1.382(16) .
C35 H35 0.9500 .
C35 C36 1.374(15) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C37 H37 0.9500 .
C37 C36 1.372(14) .
C41 H41 0.9500 .
C36 H36 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C33 C30 1.62(2) .
C33 C32 1.43(3) .
C33 C31 1.53(2) .
C33 C30A 1.65(3) .
C33 C31A 1.36(3) .
C33 C32A 1.55(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C31A H31D 0.9800 .
C31A H31E 0.9800 .
C31A H31F 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{9af09db5-7256-4ea9-af7a-6dfa46f55a05} ? ? ?
{b236d1e0-79cd-4236-9f7e-f2c17c3cd821} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{b236d1e0-79cd-4236-9f7e-f2c17c3cd821} '_publcif_info_datablock.publ_exptl'
