#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/58/4305899.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_4305899
loop_
_publ_author_name
'Xueqin Song'
'Xiaoyan Zhou'
'Weisheng Liu'
'Wei Dou'
'Jingxin Ma'
'Xiaoliang Tang'
'Jiangrong Zheng'
_publ_section_title
;
Synthesis, Structures, and Luminescence Properties of Lanthanide Complexes
with Structurally Related New Tetrapodal Ligands Featuring Salicylamide
Pendant Arms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11501
_journal_page_last               11513
_journal_paper_doi               10.1021/ic8008267
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C114 H110 Dy2 N22 O37'
_chemical_formula_weight         2705.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.814(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.122(7)
_cell_length_b                   16.464(4)
_cell_length_c                   26.762(6)
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.298
_cell_measurement_theta_min      2.445
_cell_volume                     12447(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_sigmaI/netI    0.1295
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31248
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.8412
_exptl_absorpt_correction_T_min  0.7749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.455
_refine_diff_density_min         -2.599
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         10861
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1034P)²+11.4113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                5438
_reflns_number_total             10861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008267_si_008.cif
_cod_data_source_block           060822d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305899
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.678254(18) 0.42012(3) 0.560301(19) 0.04214(19) Uani 1 1 d . . .
N1 N 0.7146(3) 0.6699(5) 0.5982(3) 0.052(2) Uani 1 1 d . . .
H1 H 0.7207 0.7209 0.5982 0.063 Uiso 1 1 calc R . .
N2 N 0.7456(4) 0.7609(6) 0.6939(4) 0.061(3) Uani 1 1 d . . .
N3 N 0.6302(3) 1.0397(6) 0.7067(4) 0.061(3) Uani 1 1 d . . .
H3 H 0.6041 1.0275 0.6793 0.073 Uiso 1 1 calc R . .
N4 N 0.5955(4) 1.1470(7) 0.7585(5) 0.089(4) Uani 1 1 d . . .
N5 N 0.7251(3) 1.1335(5) 0.5177(3) 0.048(2) Uani 1 1 d . . .
H5 H 0.7138 1.1341 0.5420 0.058 Uiso 1 1 calc R . .
N6 N 0.6663(4) 1.0475(6) 0.4117(4) 0.062(3) Uani 1 1 d . . .
N7 N 0.5212(4) 0.8917(6) 0.4342(4) 0.065(3) Uani 1 1 d . . .
H7 H 0.5475 0.8913 0.4631 0.078 Uiso 1 1 calc R . .
N8 N 0.5626(4) 0.7466(7) 0.4815(5) 0.069(3) Uani 1 1 d . . .
N9 N 0.5972(4) 0.3834(9) 0.4621(5) 0.076(3) Uani 1 1 d . . .
N10 N 0.6836(3) 0.2485(6) 0.5949(3) 0.051(2) Uani 1 1 d . . .
N11 N 0.6409(5) 0.4564(7) 0.6389(6) 0.078(3) Uani 1 1 d . . .
O1 O 0.6882(2) 0.8038(4) 0.5354(2) 0.0445(17) Uani 1 1 d . . .
O2 O 0.6421(3) 0.8977(4) 0.6472(3) 0.0528(19) Uani 1 1 d . . .
O3 O 0.7324(2) 0.9971(4) 0.5888(3) 0.0439(17) Uani 1 1 d . . .
O4 O 0.5874(2) 0.9804(4) 0.5166(3) 0.0451(17) Uani 1 1 d . . .
O5 O 0.6836(3) 0.5575(5) 0.5490(3) 0.063(2) Uani 1 1 d . . .
O6 O 0.6912(3) 0.9941(5) 0.7815(4) 0.082(3) Uani 1 1 d . . .
O7 O 0.7850(2) 1.0916(4) 0.4978(3) 0.0525(19) Uani 1 1 d . . .
O8 O 0.4601(4) 0.9602(7) 0.3772(5) 0.128(5) Uani 1 1 d . . .
O9 O 0.6086(3) 0.4560(6) 0.4778(4) 0.081(3) Uani 1 1 d . . .
O10 O 0.6247(3) 0.3296(5) 0.4905(3) 0.070(2) Uani 1 1 d . . .
O11 O 0.5618(4) 0.3647(7) 0.4205(4) 0.117(4) Uani 1 1 d . . .
O12 O 0.7111(3) 0.2829(4) 0.5776(3) 0.058(2) Uani 1 1 d . . .
O13 O 0.6556(3) 0.2934(5) 0.6036(4) 0.074(3) Uani 1 1 d . . .
O14 O 0.6862(3) 0.1744(4) 0.6017(3) 0.063(2) Uani 1 1 d . . .
O15 O 0.6849(4) 0.4489(5) 0.6531(3) 0.072(2) Uani 1 1 d . . .
O16 O 0.6155(3) 0.4539(5) 0.5882(4) 0.073(2) Uani 1 1 d . . .
O17 O 0.6257(5) 0.4666(8) 0.6726(5) 0.144(5) Uani 1 1 d . . .
O18 O 0.7587(3) 0.4407(4) 0.6179(3) 0.060(2) Uani 1 1 d . . .
H58 H 0.7658 0.4717 0.6457 0.091 Uiso 1 1 d R . .
H59 H 0.7772 0.4524 0.6030 0.091 Uiso 1 1 d R . .
O19 O 0.5000 0.5153(18) 0.2500 0.283(15) Uani 1 2 d SU . .
H60 H 0.4960 0.4847 0.2732 0.425 Uiso 1 1 d R . .
C1 C 0.6628(3) 0.9183(6) 0.5720(4) 0.036(2) Uani 1 1 d . . .
C2 C 0.6645(4) 0.8812(5) 0.5213(4) 0.039(2) Uani 1 1 d . . .
H2A H 0.6326 0.8739 0.4931 0.047 Uiso 1 1 calc R . .
H2B H 0.6813 0.9170 0.5069 0.047 Uiso 1 1 calc R . .
C3 C 0.6411(4) 0.8582(6) 0.5987(4) 0.041(2) Uani 1 1 d . . .
H3A H 0.6088 0.8452 0.5736 0.049 Uiso 1 1 calc R . .
H3B H 0.6594 0.8083 0.6085 0.049 Uiso 1 1 calc R . .
C4 C 0.7127(3) 0.9409(6) 0.6147(4) 0.040(2) Uani 1 1 d . . .
H4A H 0.7110 0.9657 0.6467 0.048 Uiso 1 1 calc R . .
H4B H 0.7323 0.8927 0.6265 0.048 Uiso 1 1 calc R . .
C5 C 0.6353(3) 0.9976(6) 0.5568(4) 0.043(3) Uani 1 1 d . . .
H5A H 0.6345 1.0223 0.5893 0.052 Uiso 1 1 calc R . .
H5B H 0.6505 1.0351 0.5413 0.052 Uiso 1 1 calc R . .
C6 C 0.6953(4) 0.6295(7) 0.5503(4) 0.047(3) Uani 1 1 d . . .
C7 C 0.6884(4) 0.6724(6) 0.4982(4) 0.046(3) Uani 1 1 d . . .
C8 C 0.6854(4) 0.7563(6) 0.4910(4) 0.042(2) Uani 1 1 d . . .
C9 C 0.6798(4) 0.7894(7) 0.4420(4) 0.060(3) Uani 1 1 d . . .
H9 H 0.6786 0.8455 0.4378 0.073 Uiso 1 1 calc R . .
C10 C 0.6760(5) 0.7405(8) 0.3989(5) 0.071(4) Uani 1 1 d . . .
H10 H 0.6722 0.7634 0.3656 0.085 Uiso 1 1 calc R . .
C11 C 0.6775(5) 0.6583(8) 0.4049(5) 0.084(4) Uani 1 1 d . . .
H11 H 0.6754 0.6252 0.3759 0.100 Uiso 1 1 calc R . .
C12 C 0.6824(5) 0.6239(7) 0.4543(4) 0.065(3) Uani 1 1 d . . .
H12 H 0.6815 0.5678 0.4575 0.078 Uiso 1 1 calc R . .
C13 C 0.7254(7) 0.6285(7) 0.6500(4) 0.104(6) Uani 1 1 d . . .
H13A H 0.7549 0.5990 0.6607 0.125 Uiso 1 1 calc R . .
H13B H 0.7006 0.5893 0.6449 0.125 Uiso 1 1 calc R . .
C14 C 0.7294(4) 0.6855(7) 0.6945(4) 0.060(3) Uani 1 1 d . . .
C15 C 0.7183(4) 0.6589(7) 0.7363(5) 0.066(3) Uani 1 1 d . . .
H15 H 0.7072 0.6063 0.7355 0.080 Uiso 1 1 calc R . .
C16 C 0.7234(5) 0.7088(9) 0.7783(5) 0.074(4) Uani 1 1 d . . .
H16 H 0.7164 0.6911 0.8071 0.089 Uiso 1 1 calc R . .
C17 C 0.7390(5) 0.7858(8) 0.7775(5) 0.067(4) Uani 1 1 d . . .
H17 H 0.7414 0.8226 0.8049 0.081 Uiso 1 1 calc R . .
C18 C 0.7508(4) 0.8084(7) 0.7361(5) 0.070(4) Uani 1 1 d . . .
H18A H 0.7633 0.8601 0.7374 0.084 Uiso 1 1 calc R . .
C19 C 0.6535(4) 0.9804(7) 0.7409(5) 0.051(3) Uani 1 1 d . . .
C20 C 0.6330(4) 0.8979(6) 0.7284(4) 0.049(3) Uani 1 1 d . . .
C21 C 0.6273(4) 0.8576(6) 0.6811(4) 0.044(3) Uani 1 1 d . . .
C22 C 0.6085(4) 0.7793(7) 0.6707(4) 0.054(3) Uani 1 1 d . . .
H22 H 0.6051 0.7519 0.6389 0.065 Uiso 1 1 calc R . .
C23 C 0.5950(5) 0.7433(8) 0.7078(6) 0.082(4) Uani 1 1 d . . .
H23 H 0.5824 0.6911 0.7011 0.098 Uiso 1 1 calc R . .
C24 C 0.5996(6) 0.7829(9) 0.7545(6) 0.102(5) Uani 1 1 d . . .
H24 H 0.5899 0.7580 0.7792 0.122 Uiso 1 1 calc R . .
C25 C 0.6184(5) 0.8586(9) 0.7647(5) 0.081(4) Uani 1 1 d . . .
H25 H 0.6217 0.8850 0.7968 0.098 Uiso 1 1 calc R . .
C26 C 0.6455(4) 1.1225(7) 0.7124(5) 0.062(3) Uani 1 1 d . . .
H26A H 0.6435 1.1412 0.6771 0.074 Uiso 1 1 calc R . .
H26B H 0.6785 1.1248 0.7384 0.074 Uiso 1 1 calc R . .
C27 C 0.6180(4) 1.1792(8) 0.7311(5) 0.062(3) Uani 1 1 d . . .
C28 C 0.6173(5) 1.2587(9) 0.7210(6) 0.091(5) Uani 1 1 d . . .
H28 H 0.6342 1.2787 0.7021 0.109 Uiso 1 1 calc R . .
C29 C 0.5923(7) 1.3105(11) 0.7378(8) 0.113(6) Uani 1 1 d . . .
H29 H 0.5922 1.3658 0.7307 0.135 Uiso 1 1 calc R . .
C30 C 0.5680(8) 1.2823(15) 0.7644(9) 0.138(8) Uani 1 1 d . . .
H30 H 0.5506 1.3169 0.7763 0.166 Uiso 1 1 calc R . .
C31 C 0.5694(7) 1.1992(16) 0.7739(8) 0.132(7) Uani 1 1 d . . .
H31 H 0.5517 1.1783 0.7915 0.159 Uiso 1 1 calc R . .
C32 C 0.7671(4) 1.0989(6) 0.5314(4) 0.039(2) Uani 1 1 d . . .
C33 C 0.7945(3) 1.0761(6) 0.5905(4) 0.037(2) Uani 1 1 d . . .
C34 C 0.7766(3) 1.0258(6) 0.6185(4) 0.038(2) Uani 1 1 d . . .
C35 C 0.8043(4) 1.0081(6) 0.6732(4) 0.044(3) Uani 1 1 d . . .
H35 H 0.7923 0.9755 0.6928 0.053 Uiso 1 1 calc R . .
C36 C 0.8498(4) 1.0390(7) 0.6987(5) 0.055(3) Uani 1 1 d . . .
H36 H 0.8684 1.0266 0.7355 0.065 Uiso 1 1 calc R . .
C37 C 0.8675(4) 1.0873(7) 0.6707(5) 0.059(3) Uani 1 1 d . . .
H37 H 0.8981 1.1077 0.6882 0.071 Uiso 1 1 calc R . .
C38 C 0.8405(4) 1.1059(7) 0.6171(5) 0.058(3) Uani 1 1 d . . .
H38 H 0.8529 1.1386 0.5980 0.069 Uiso 1 1 calc R . .
C39 C 0.6969(4) 1.1704(7) 0.4644(4) 0.059(3) Uani 1 1 d . . .
H39A H 0.7173 1.1818 0.4461 0.070 Uiso 1 1 calc R . .
H39B H 0.6845 1.2217 0.4702 0.070 Uiso 1 1 calc R . .
C40 C 0.6559(4) 1.1174(8) 0.4270(5) 0.054(3) Uani 1 1 d . . .
C41 C 0.6095(5) 1.1444(9) 0.4091(5) 0.074(4) Uani 1 1 d . . .
H41 H 0.6035 1.1944 0.4210 0.088 Uiso 1 1 calc R . .
C42 C 0.5727(6) 1.0983(13) 0.3742(7) 0.103(6) Uani 1 1 d . . .
H42 H 0.5416 1.1165 0.3612 0.124 Uiso 1 1 calc R . .
C43 C 0.5832(5) 1.0251(11) 0.3591(6) 0.084(5) Uani 1 1 d . . .
H43 H 0.5591 0.9910 0.3363 0.101 Uiso 1 1 calc R . .
C44 C 0.6296(6) 1.0017(8) 0.3778(6) 0.080(4) Uani 1 1 d . . .
H44 H 0.6362 0.9516 0.3666 0.096 Uiso 1 1 calc R . .
C45 C 0.4979(5) 0.9611(8) 0.4184(5) 0.063(3) Uani 1 1 d . . .
C46 C 0.5168(4) 1.0370(7) 0.4489(5) 0.049(3) Uani 1 1 d . . .
C47 C 0.5594(4) 1.0480(6) 0.4947(4) 0.043(3) Uani 1 1 d . . .
C48 C 0.5733(4) 1.1239(7) 0.5172(5) 0.055(3) Uani 1 1 d . . .
H48 H 0.6014 1.1302 0.5486 0.066 Uiso 1 1 calc R . .
C49 C 0.5455(5) 1.1907(7) 0.4931(6) 0.071(4) Uani 1 1 d . . .
H49 H 0.5553 1.2421 0.5079 0.086 Uiso 1 1 calc R . .
C50 C 0.5035(5) 1.1819(8) 0.4476(6) 0.076(4) Uani 1 1 d . . .
H50 H 0.4849 1.2271 0.4312 0.091 Uiso 1 1 calc R . .
C51 C 0.4892(4) 1.1069(8) 0.4268(5) 0.067(4) Uani 1 1 d . . .
H51 H 0.4601 1.1012 0.3967 0.080 Uiso 1 1 calc R . .
C52 C 0.5042(6) 0.8175(8) 0.4047(5) 0.103(6) Uani 1 1 d . . .
H52A H 0.5152 0.8138 0.3757 0.123 Uiso 1 1 calc R . .
H52B H 0.4699 0.8190 0.3873 0.123 Uiso 1 1 calc R . .
C53 C 0.5195(5) 0.7435(8) 0.4393(6) 0.072(4) Uani 1 1 d . . .
C54 C 0.4923(5) 0.6751(9) 0.4299(7) 0.098(5) Uani 1 1 d . . .
H54 H 0.4633 0.6728 0.3994 0.118 Uiso 1 1 calc R . .
C55 C 0.5071(7) 0.6105(10) 0.4644(9) 0.130(7) Uani 1 1 d . . .
H55 H 0.4877 0.5655 0.4594 0.156 Uiso 1 1 calc R . .
C56 C 0.5502(7) 0.6129(9) 0.5057(8) 0.107(6) Uani 1 1 d . . .
H56 H 0.5619 0.5686 0.5291 0.128 Uiso 1 1 calc R . .
C57 C 0.5770(5) 0.6817(9) 0.5132(6) 0.081(4) Uani 1 1 d . . .
H57 H 0.6070 0.6827 0.5421 0.097 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
O7 Dy1 O5 84.8(3) 7_666 . ?
O7 Dy1 O18 76.1(3) 7_666 . ?
O5 Dy1 O18 80.1(3) . . ?
O7 Dy1 O10 78.6(3) 7_666 . ?
O5 Dy1 O10 124.6(3) . . ?
O18 Dy1 O10 142.5(3) . . ?
O7 Dy1 O9 85.0(3) 7_666 . ?
O5 Dy1 O9 74.2(3) . . ?
O18 Dy1 O9 149.3(3) . . ?
O10 Dy1 O9 52.1(3) . . ?
O7 Dy1 O16 157.2(3) 7_666 . ?
O5 Dy1 O16 85.8(3) . . ?
O18 Dy1 O16 122.5(3) . . ?
O10 Dy1 O16 89.8(3) . . ?
O9 Dy1 O16 72.5(3) . . ?
O7 Dy1 O12 76.3(3) 7_666 . ?
O5 Dy1 O12 152.6(3) . . ?
O18 Dy1 O12 76.3(3) . . ?
O10 Dy1 O12 71.0(3) . . ?
O9 Dy1 O12 122.7(3) . . ?
O16 Dy1 O12 118.7(3) . . ?
O7 Dy1 O15 148.2(3) 7_666 . ?
O5 Dy1 O15 87.9(3) . . ?
O18 Dy1 O15 72.2(3) . . ?
O10 Dy1 O15 129.6(3) . . ?
O9 Dy1 O15 122.5(3) . . ?
O16 Dy1 O15 51.7(3) . . ?
O12 Dy1 O15 97.8(3) . . ?
O7 Dy1 O13 122.4(3) 7_666 . ?
O5 Dy1 O13 152.7(3) . . ?
O18 Dy1 O13 103.6(3) . . ?
O10 Dy1 O13 68.1(3) . . ?
O9 Dy1 O13 107.0(3) . . ?
O16 Dy1 O13 69.3(3) . . ?
O12 Dy1 O13 49.4(2) . . ?
O15 Dy1 O13 68.2(3) . . ?
C6 N1 C13 120.6(9) . . ?
C6 N1 H1 119.7 . . ?
C13 N1 H1 119.7 . . ?
C18 N2 C14 116.6(10) . . ?
C19 N3 C26 124.6(10) . . ?
C19 N3 H3 117.7 . . ?
C26 N3 H3 117.7 . . ?
C27 N4 C31 115.9(15) . . ?
C32 N5 C39 124.6(8) . . ?
C32 N5 H5 117.7 . . ?
C39 N5 H5 117.7 . . ?
C40 N6 C44 116.9(12) . . ?
C45 N7 C52 122.3(11) . . ?
C45 N7 H7 118.8 . . ?
C52 N7 H7 118.8 . . ?
C57 N8 C53 117.5(12) . . ?
O11 N9 O10 119.8(13) . . ?
O11 N9 O9 123.8(13) . . ?
O10 N9 O9 116.4(11) . . ?
O14 N10 O13 124.8(10) . . ?
O14 N10 O12 119.0(9) . . ?
O13 N10 O12 116.2(10) . . ?
O17 N11 O16 123.7(15) . . ?
O17 N11 O15 120.5(15) . . ?
O16 N11 O15 115.8(10) . . ?
C8 O1 C2 115.5(7) . . ?
C21 O2 C3 120.0(8) . . ?
C34 O3 C4 118.6(7) . . ?
C47 O4 C5 115.2(7) . . ?
C6 O5 Dy1 167.7(8) . . ?
C32 O7 Dy1 176.9(7) . 7_666 ?
N9 O9 Dy1 95.2(7) . . ?
N9 O10 Dy1 96.1(7) . . ?
N10 O12 Dy1 100.9(6) . . ?
N10 O13 Dy1 92.8(6) . . ?
N11 O15 Dy1 95.3(7) . . ?
N11 O16 Dy1 96.8(7) . . ?
Dy1 O18 H58 118.4 . . ?
Dy1 O18 H59 118.0 . . ?
H58 O18 H59 107.2 . . ?
C2 C1 C5 109.5(8) . . ?
C2 C1 C3 110.2(8) . . ?
C5 C1 C3 111.8(8) . . ?
C2 C1 C4 111.1(8) . . ?
C5 C1 C4 105.7(8) . . ?
C3 C1 C4 108.4(7) . . ?
O1 C2 C1 109.2(7) . . ?
O1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 C1 106.3(7) . . ?
O2 C3 H3A 110.5 . . ?
C1 C3 H3A 110.5 . . ?
O2 C3 H3B 110.5 . . ?
C1 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
O3 C4 C1 107.5(7) . . ?
O3 C4 H4A 110.2 . . ?
C1 C4 H4A 110.2 . . ?
O3 C4 H4B 110.2 . . ?
C1 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
O4 C5 C1 108.6(8) . . ?
O4 C5 H5A 110.0 . . ?
C1 C5 H5A 110.0 . . ?
O4 C5 H5B 110.0 . . ?
C1 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
O5 C6 N1 120.8(10) . . ?
O5 C6 C7 120.0(10) . . ?
N1 C6 C7 119.2(10) . . ?
C12 C7 C8 118.8(10) . . ?
C12 C7 C6 116.1(10) . . ?
C8 C7 C6 125.0(9) . . ?
C9 C8 C7 120.3(9) . . ?
C9 C8 O1 122.2(9) . . ?
C7 C8 O1 117.4(8) . . ?
C8 C9 C10 120.4(11) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.9(11) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.2(11) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.1(11) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C13 C14 112.2(10) . . ?
N1 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N1 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N2 C14 C15 121.9(10) . . ?
N2 C14 C13 118.9(11) . . ?
C15 C14 C13 119.2(11) . . ?
C16 C15 C14 120.2(12) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 118.2(12) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 119.3(12) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N2 C18 C17 123.7(11) . . ?
N2 C18 H18A 118.1 . . ?
C17 C18 H18A 118.1 . . ?
O6 C19 N3 120.8(11) . . ?
O6 C19 C20 121.7(11) . . ?
N3 C19 C20 117.5(10) . . ?
C21 C20 C25 117.6(11) . . ?
C21 C20 C19 122.0(9) . . ?
C25 C20 C19 120.4(11) . . ?
O2 C21 C20 115.7(9) . . ?
O2 C21 C22 123.5(9) . . ?
C20 C21 C22 120.7(9) . . ?
C23 C22 C21 119.3(11) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 120.9(12) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.6(12) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C20 121.8(12) . . ?
C24 C25 H25 119.1 . . ?
C20 C25 H25 119.1 . . ?
N3 C26 C27 114.9(10) . . ?
N3 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
N3 C26 H26B 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
N4 C27 C28 122.6(14) . . ?
N4 C27 C26 116.7(12) . . ?
C28 C27 C26 120.7(13) . . ?
C27 C28 C29 121.0(16) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.7(19) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 117.7(19) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
N4 C31 C30 123.0(19) . . ?
N4 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
O7 C32 N5 121.9(9) . . ?
O7 C32 C33 120.6(9) . . ?
N5 C32 C33 117.3(8) . . ?
C34 C33 C38 119.8(9) . . ?
C34 C33 C32 122.9(9) . . ?
C38 C33 C32 117.3(9) . . ?
O3 C34 C33 115.8(9) . . ?
O3 C34 C35 125.0(9) . . ?
C33 C34 C35 119.2(9) . . ?
C34 C35 C36 119.8(10) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.6(10) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.2(10) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 120.4(10) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
N5 C39 C40 113.5(9) . . ?
N5 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
N5 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
N6 C40 C41 122.1(12) . . ?
N6 C40 C39 117.5(10) . . ?
C41 C40 C39 120.4(12) . . ?
C42 C41 C40 120.7(15) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 117.4(16) . . ?
C43 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C42 C43 C44 119.4(15) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
N6 C44 C43 123.6(14) . . ?
N6 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
O8 C45 N7 117.8(12) . . ?
O8 C45 C46 121.1(13) . . ?
N7 C45 C46 121.1(11) . . ?
C47 C46 C51 116.8(11) . . ?
C47 C46 C45 127.7(11) . . ?
C51 C46 C45 115.4(11) . . ?
C48 C47 O4 121.2(9) . . ?
C48 C47 C46 120.9(10) . . ?
O4 C47 C46 117.8(9) . . ?
C47 C48 C49 119.9(11) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.5(13) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 119.3(12) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C46 122.5(12) . . ?
C50 C51 H51 118.7 . . ?
C46 C51 H51 118.7 . . ?
N7 C52 C53 114.2(11) . . ?
N7 C52 H52A 108.7 . . ?
C53 C52 H52A 108.7 . . ?
N7 C52 H52B 108.7 . . ?
C53 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
N8 C53 C54 120.5(14) . . ?
N8 C53 C52 116.1(12) . . ?
C54 C53 C52 123.4(13) . . ?
C55 C54 C53 120.9(15) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C56 C55 C54 118.5(16) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
C55 C56 C57 119.0(16) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
N8 C57 C56 123.5(15) . . ?
N8 C57 H57 118.2 . . ?
C56 C57 H57 118.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O7 2.291(6) 7_666 ?
Dy1 O5 2.298(8) . ?
Dy1 O18 2.349(7) . ?
Dy1 O10 2.424(8) . ?
Dy1 O9 2.430(8) . ?
Dy1 O16 2.430(8) . ?
Dy1 O12 2.443(7) . ?
Dy1 O15 2.452(8) . ?
Dy1 O13 2.623(7) . ?
N1 C6 1.341(13) . ?
N1 C13 1.453(13) . ?
N1 H1 0.8600 . ?
N2 C18 1.326(13) . ?
N2 C14 1.343(14) . ?
N3 C19 1.325(13) . ?
N3 C26 1.430(13) . ?
N3 H3 0.8600 . ?
N4 C27 1.318(15) . ?
N4 C31 1.359(19) . ?
N5 C32 1.326(12) . ?
N5 C39 1.458(12) . ?
N5 H5 0.8600 . ?
N6 C40 1.306(14) . ?
N6 C44 1.350(15) . ?
N7 C45 1.325(15) . ?
N7 C52 1.430(14) . ?
N7 H7 0.8600 . ?
N8 C57 1.320(16) . ?
N8 C53 1.343(15) . ?
N9 O11 1.232(13) . ?
N9 O10 1.244(13) . ?
N9 O9 1.266(13) . ?
N10 O14 1.232(11) . ?
N10 O13 1.238(10) . ?
N10 O12 1.265(10) . ?
N11 O17 1.192(13) . ?
N11 O16 1.250(14) . ?
N11 O15 1.264(13) . ?
O1 C8 1.395(10) . ?
O1 C2 1.442(10) . ?
O2 C21 1.350(11) . ?
O2 C3 1.440(10) . ?
O3 C34 1.355(11) . ?
O3 C4 1.437(10) . ?
O4 C47 1.385(11) . ?
O4 C5 1.453(11) . ?
O5 C6 1.236(12) . ?
O6 C19 1.241(13) . ?
O7 C32 1.249(11) . ?
O7 Dy1 2.291(6) 7_666 ?
O8 C45 1.228(14) . ?
O18 H58 0.8499 . ?
O18 H59 0.8500 . ?
O19 H60 0.8500 . ?
C1 C2 1.509(12) . ?
C1 C5 1.519(13) . ?
C1 C3 1.533(12) . ?
C1 C4 1.537(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.495(14) . ?
C7 C12 1.368(13) . ?
C7 C8 1.392(13) . ?
C8 C9 1.362(13) . ?
C9 C10 1.370(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(15) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.481(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.373(15) . ?
C15 C16 1.348(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(16) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.477(15) . ?
C20 C21 1.374(14) . ?
C20 C25 1.391(14) . ?
C21 C22 1.395(14) . ?
C22 C23 1.364(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(18) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.489(16) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.334(17) . ?
C28 C29 1.35(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.32(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.39(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.496(13) . ?
C33 C34 1.379(12) . ?
C33 C38 1.393(14) . ?
C34 C35 1.383(13) . ?
C35 C36 1.387(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.358(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.358(15) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.524(16) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.390(16) . ?
C41 C42 1.366(19) . ?
C41 H41 0.9300 . ?
C42 C43 1.35(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.371(19) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.473(16) . ?
C46 C47 1.390(14) . ?
C46 C51 1.408(15) . ?
C47 C48 1.376(14) . ?
C48 C49 1.381(15) . ?
C48 H48 0.9300 . ?
C49 C50 1.371(17) . ?
C49 H49 0.9300 . ?
C50 C51 1.351(17) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.483(17) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.367(17) . ?
C54 C55 1.36(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.33(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.371(19) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336925
