#------------------------------------------------------------------------------
#$Date: 2020-10-07 04:57:21 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241356.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_7241356
loop_
_publ_author_name
'Liu, Shan-Shan'
'Liu, Bin'
'Ding, Man-Man'
'Meng, Yin-Shan'
'Jing, Jia-Hui'
'Zhang, Yi-Quan'
'Wang, Xincheng'
'Lin, Shijing'
_publ_section_title
;
 Substituent effects of auxiliary ligand in mononuclear dibenzoylmethane
 DyIII/ErIII complexes: Single-molecule magnetic behavior and luminescence
 properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01147A
_journal_year                    2020
_chemical_formula_moiety         'C57 H45 Dy N2 O6'
_chemical_formula_sum            'C57 H45 Dy N2 O6'
_chemical_formula_weight         1016.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-28 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.087(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3320(3)
_cell_length_b                   23.1470(5)
_cell_length_c                   16.8143(4)
_cell_measurement_reflns_used    16235
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.2790
_cell_measurement_theta_min      2.2570
_cell_volume                     4725.43(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.364
_diffrn_reflns_theta_min         2.092
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction,     2015)                                                                                Empirical absorption correction using spherical               harmonics,                                                                         implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.601
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         11875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0340
_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)+(0.0479P)²+1.4701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9485
_reflns_number_total             11875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01147a2.cif
_cod_data_source_block           3_CCDC1
_cod_database_code               7241356
_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_max   0.953
_shelx_estimated_absorpt_t_min   0.657
_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.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C32(H32), C2(H2), C20(H20), C52(H52), C46(H46), C41(H41), C43(H43),
 C30(H30), C54(H54), C55(H55), C29(H29), C47(H47), C12(H12), C39(H39), C17(H17),
  C24(H24), C45(H45), C26(H26), C28(H28), C42(H42), C27(H27), C5(H5), C21(H21),
 C15(H15), C11(H11), C49(H49), C14(H14), C13(H13), C23(H23), C22(H22), C8(H8),
 C35(H35), C9(H9), C7(H7), C38(H38), C36(H36), C37(H37), C6(H6)
2.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Dy1 Dy 0.21028(2) 0.18924(2) 0.08348(2) 0.02493(5) Uani 1 1 d . . . . .
O5 O 0.06925(17) 0.13653(10) 0.12191(13) 0.0346(5) Uani 1 1 d . . . . .
C18 C 0.0532(2) 0.30823(13) 0.04337(17) 0.0268(6) Uani 1 1 d . . . . .
C44 C 0.4231(3) -0.01397(15) 0.38205(19) 0.0361(7) Uani 1 1 d . . . . .
H44 H 0.4108 -0.0442 0.4177 0.043 Uiso 1 1 calc R . . . .
O1 O 0.33154(17) 0.14735(10) 0.01088(12) 0.0314(5) Uani 1 1 d . . . . .
C34 C -0.0538(3) 0.08057(15) 0.18290(19) 0.0329(7) Uani 1 1 d . . . . .
C16 C 0.2329(2) 0.32056(12) 0.00015(16) 0.0225(6) Uani 1 1 d . . . . .
O4 O 0.07260(17) 0.25931(10) 0.07612(12) 0.0345(5) Uani 1 1 d . . . . .
O6 O 0.28998(16) 0.11388(9) 0.16515(12) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.3276(3) 0.12477(15) -0.05834(19) 0.0324(7) Uani 1 1 d . . . . .
N1 N 0.3965(2) 0.22308(11) 0.16184(14) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.10616(17) 0.16319(11) -0.04144(12) 0.0347(5) Uani 1 1 d . . . . .
C19 C 0.3136(2) 0.36126(13) -0.02723(16) 0.0250(6) Uani 1 1 d . . . . .
C33 C 0.2609(2) 0.08278(13) 0.21991(18) 0.0301(7) Uani 1 1 d . . . . .
O3 O 0.26707(17) 0.27016(9) 0.01838(12) 0.0298(5) Uani 1 1 d . . . . .
C40 C 0.3522(2) 0.05435(13) 0.27751(17) 0.0284(6) Uani 1 1 d . . . . .
N2 N 0.2170(2) 0.22447(11) 0.22914(14) 0.0311(6) Uani 1 1 d . . . . .
C50 C 0.4147(3) 0.22847(13) 0.24310(17) 0.0283(6) Uani 1 1 d . . . . .
C25 C -0.0569(2) 0.33484(13) 0.04915(17) 0.0260(6) Uani 1 1 d . . . . .
C32 C 0.1507(3) 0.07414(14) 0.22778(19) 0.0341(7) Uani 1 1 d . . . . .
H32 H 0.1360 0.0505 0.2709 0.041 Uiso 1 1 calc R . . . .
C51 C 0.3126(3) 0.23393(13) 0.27914(17) 0.0313(7) Uani 1 1 d . . . . .
C3 C 0.1266(3) 0.13851(14) -0.10546(18) 0.0328(7) Uani 1 1 d . . . . .
C2 C 0.2319(3) 0.12029(17) -0.1161(2) 0.0432(9) Uani 1 1 d . . . . .
H2 H 0.2383 0.1036 -0.1667 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4330(3) 0.10027(15) -0.0777(2) 0.0365(8) Uani 1 1 d . . . . .
C20 C 0.4060(2) 0.33841(15) -0.05342(18) 0.0317(7) Uani 1 1 d . . . . .
H20 H 0.4165 0.2977 -0.0533 0.038 Uiso 1 1 calc R . . . .
C52 C 0.3164(3) 0.25038(15) 0.35945(19) 0.0405(8) Uani 1 1 d . . . . .
H52 H 0.3853 0.2552 0.3942 0.049 Uiso 1 1 calc R . . . .
C46 C 0.4851(3) 0.22367(14) 0.12562(17) 0.0316(7) Uani 1 1 d . . . . .
H46 H 0.4738 0.2211 0.0684 0.038 Uiso 1 1 calc R . . . .
C41 C 0.4603(3) 0.07281(15) 0.27893(19) 0.0347(7) Uani 1 1 d . . . . .
H41 H 0.4744 0.1023 0.2428 0.042 Uiso 1 1 calc R . . . .
C43 C 0.5285(3) 0.00522(16) 0.3818(2) 0.0404(8) Uani 1 1 d . . . . .
H43 H 0.5887 -0.0121 0.4167 0.048 Uiso 1 1 calc R . . . .
C31 C 0.0618(3) 0.09814(14) 0.17616(18) 0.0315(7) Uani 1 1 d . . . . .
C30 C -0.1152(2) 0.36907(14) -0.01160(18) 0.0306(7) Uani 1 1 d . . . . .
H30 H -0.0843 0.3778 -0.0581 0.037 Uiso 1 1 calc R . . . .
C54 C 0.1217(3) 0.25023(16) 0.3362(2) 0.0481(10) Uani 1 1 d . . . . .
H54 H 0.0535 0.2561 0.3539 0.058 Uiso 1 1 calc R . . . .
C55 C 0.1234(3) 0.23210(15) 0.2579(2) 0.0392(8) Uani 1 1 d . . . . .
H55 H 0.0553 0.2248 0.2232 0.047 Uiso 1 1 calc R . . . .
C29 C -0.2184(3) 0.39061(15) -0.0048(2) 0.0393(8) Uani 1 1 d . . . . .
H29 H -0.2585 0.4131 -0.0472 0.047 Uiso 1 1 calc R . . . .
C47 C 0.5915(3) 0.22777(14) 0.16686(18) 0.0342(7) Uani 1 1 d . . . . .
H47 H 0.6513 0.2292 0.1381 0.041 Uiso 1 1 calc R . . . .
C12 C -0.1627(3) 0.11408(18) -0.2155(3) 0.0570(11) Uani 1 1 d . . . . .
H12 H -0.2340 0.1086 -0.2025 0.068 Uiso 1 1 calc R . . . .
C39 C -0.0769(3) 0.03003(17) 0.2209(2) 0.0465(9) Uani 1 1 d . . . . .
H39 H -0.0189 0.0052 0.2449 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1260(2) 0.33988(13) 0.00500(17) 0.0270(6) Uani 1 1 d . . . . .
H17 H 0.1023 0.3760 -0.0188 0.032 Uiso 1 1 calc R . . . .
C24 C 0.3015(3) 0.42090(14) -0.02693(19) 0.0334(7) Uani 1 1 d . . . . .
H24 H 0.2392 0.4374 -0.0094 0.040 Uiso 1 1 calc R . . . .
C45 C 0.3350(3) 0.01031(14) 0.33092(19) 0.0327(7) Uani 1 1 d . . . . .
H45 H 0.2624 -0.0030 0.3320 0.039 Uiso 1 1 calc R . . . .
C26 C -0.1022(3) 0.32403(16) 0.1177(2) 0.0384(8) Uani 1 1 d . . . . .
H26 H -0.0631 0.3009 0.1599 0.046 Uiso 1 1 calc R . . . .
C28 C -0.2628(3) 0.37934(15) 0.0637(2) 0.0409(8) Uani 1 1 d . . . . .
H28 H -0.3334 0.3940 0.0685 0.049 Uiso 1 1 calc R . . . .
C42 C 0.5468(3) 0.04910(17) 0.3316(2) 0.0426(8) Uani 1 1 d . . . . .
H42 H 0.6194 0.0633 0.3330 0.051 Uiso 1 1 calc R . . . .
C53 C 0.2193(4) 0.25968(16) 0.3882(2) 0.0493(10) Uani 1 1 d . . . . .
C27 C -0.2037(3) 0.34659(17) 0.1251(2) 0.0429(9) Uani 1 1 d . . . . .
H27 H -0.2331 0.3395 0.1728 0.052 Uiso 1 1 calc R . . . .
C5 C 0.5115(3) 0.07885(18) -0.0164(2) 0.0459(9) Uani 1 1 d . . . . .
H5 H 0.5006 0.0823 0.0380 0.055 Uiso 1 1 calc R . . . .
C21 C 0.4827(3) 0.37410(16) -0.0796(2) 0.0386(8) Uani 1 1 d . . . . .
H21 H 0.5442 0.3579 -0.0985 0.046 Uiso 1 1 calc R . . . .
C15 C 0.0432(3) 0.12693(15) -0.25351(19) 0.0387(8) Uani 1 1 d . . . . .
H15 H 0.1144 0.1304 -0.2674 0.046 Uiso 1 1 calc R . . . .
C11 C -0.0722(3) 0.12120(16) -0.1539(2) 0.0422(8) Uani 1 1 d . . . . .
H11 H -0.0820 0.1214 -0.0992 0.051 Uiso 1 1 calc R . . . .
C48 C 0.6111(3) 0.22989(14) 0.25072(18) 0.0352(7) Uani 1 1 d . . . . .
C49 C 0.5192(3) 0.23049(14) 0.28821(18) 0.0356(7) Uani 1 1 d . . . . .
H49 H 0.5286 0.2323 0.3455 0.043 Uiso 1 1 calc R . . . .
C14 C -0.0466(3) 0.12096(16) -0.3133(2) 0.0464(9) Uani 1 1 d . . . . .
H14 H -0.0376 0.1209 -0.3682 0.056 Uiso 1 1 calc R . . . .
C10 C 0.0319(3) 0.12796(14) -0.17244(19) 0.0318(7) Uani 1 1 d . . . . .
C57 C 0.2205(4) 0.2813(2) 0.4739(2) 0.0769(15) Uani 1 1 d . . . . .
H57A H 0.1938 0.2507 0.5059 0.115 Uiso 1 1 calc GR . . . .
H57B H 0.1726 0.3152 0.4725 0.115 Uiso 1 1 calc GR . . . .
H57C H 0.2959 0.2919 0.4985 0.115 Uiso 1 1 calc GR . . . .
C13 C -0.1492(3) 0.11500(16) -0.2943(2) 0.0485(9) Uani 1 1 d . . . . .
H13 H -0.2115 0.1115 -0.3361 0.058 Uiso 1 1 calc R . . . .
C23 C 0.3789(3) 0.45663(16) -0.0518(2) 0.0439(8) Uani 1 1 d . . . . .
H23 H 0.3697 0.4974 -0.0509 0.053 Uiso 1 1 calc R . . . .
C22 C 0.4694(3) 0.43321(17) -0.0780(2) 0.0458(9) Uani 1 1 d . . . . .
H22 H 0.5226 0.4579 -0.0950 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5467(3) 0.0689(2) -0.1716(2) 0.0592(12) Uani 1 1 d . . . . .
H8 H 0.5595 0.0660 -0.2256 0.071 Uiso 1 1 calc R . . . .
C35 C -0.1393(3) 0.11606(17) 0.1497(3) 0.0521(10) Uani 1 1 d . . . . .
H35 H -0.1242 0.1512 0.1247 0.063 Uiso 1 1 calc R . . . .
C9 C 0.4527(3) 0.0955(2) -0.1569(2) 0.0522(11) Uani 1 1 d . . . . .
H9 H 0.4009 0.1106 -0.2005 0.063 Uiso 1 1 calc R . . . .
C56 C 0.7263(3) 0.2314(2) 0.2975(2) 0.0545(10) Uani 1 1 d . . . . .
H56A H 0.7570 0.1923 0.3016 0.082 Uiso 1 1 calc GR . . . .
H56B H 0.7255 0.2466 0.3517 0.082 Uiso 1 1 calc GR . . . .
H56C H 0.7719 0.2564 0.2696 0.082 Uiso 1 1 calc GR . . . .
C7 C 0.6221(3) 0.0467(2) -0.1103(3) 0.0600(12) Uani 1 1 d . . . . .
H7 H 0.6856 0.0274 -0.1217 0.072 Uiso 1 1 calc R . . . .
C38 C -0.1856(3) 0.0160(2) 0.2236(3) 0.0580(11) Uani 1 1 d . . . . .
H38 H -0.2016 -0.0182 0.2504 0.070 Uiso 1 1 calc R . . . .
C36 C -0.2468(3) 0.1010(2) 0.1526(3) 0.0660(13) Uani 1 1 d . . . . .
H36 H -0.3051 0.1259 0.1295 0.079 Uiso 1 1 calc R . . . .
C37 C -0.2701(3) 0.0509(2) 0.1882(3) 0.0579(11) Uani 1 1 d . . . . .
H37 H -0.3443 0.0401 0.1884 0.069 Uiso 1 1 calc R . . . .
C6 C 0.6059(3) 0.0524(2) -0.0324(3) 0.0578(11) Uani 1 1 d . . . . .
H6 H 0.6594 0.0382 0.0107 0.069 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'
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
_geom_angle_publ_flag
O5 Dy1 O4 78.78(8) . . ?
O5 Dy1 O6 72.53(7) . . ?
O5 Dy1 N1 132.02(7) . . ?
O5 Dy1 O2 78.07(7) . . ?
O5 Dy1 O3 148.98(7) . . ?
O5 Dy1 N2 78.51(8) . . ?
O1 Dy1 O5 121.13(8) . . ?
O1 Dy1 O4 142.90(7) . . ?
O1 Dy1 O6 75.59(7) . . ?
O1 Dy1 N1 78.14(7) . . ?
O1 Dy1 O2 73.80(7) . . ?
O1 Dy1 O3 79.26(7) . . ?
O1 Dy1 N2 136.34(8) . . ?
O4 Dy1 N1 113.13(8) . . ?
O4 Dy1 O2 81.48(8) . . ?
O4 Dy1 O3 72.15(7) . . ?
O4 Dy1 N2 74.44(8) . . ?
O6 Dy1 O4 141.20(7) . . ?
O6 Dy1 N1 71.22(7) . . ?
O6 Dy1 O2 116.41(8) . . ?
O6 Dy1 O3 138.27(7) . . ?
O6 Dy1 N2 74.68(7) . . ?
N1 Dy1 N2 62.38(8) . . ?
O2 Dy1 N1 147.31(7) . . ?
O2 Dy1 N2 149.12(8) . . ?
O3 Dy1 N1 71.38(7) . . ?
O3 Dy1 O2 87.04(8) . . ?
O3 Dy1 N2 103.28(8) . . ?
C31 O5 Dy1 135.5(2) . . ?
O4 C18 C25 116.2(3) . . ?
O4 C18 C17 125.5(3) . . ?
C17 C18 C25 118.2(3) . . ?
C43 C44 C45 120.5(3) . . ?
C1 O1 Dy1 137.4(2) . . ?
C39 C34 C31 122.4(3) . . ?
C35 C34 C31 118.5(3) . . ?
C35 C34 C39 119.1(3) . . ?
O3 C16 C19 116.4(2) . . ?
O3 C16 C17 123.8(3) . . ?
C17 C16 C19 119.8(3) . . ?
C18 O4 Dy1 136.55(18) . . ?
C33 O6 Dy1 135.19(19) . . ?
O1 C1 C2 124.1(3) . . ?
O1 C1 C4 117.3(3) . . ?
C2 C1 C4 118.6(3) . . ?
C50 N1 Dy1 121.54(19) . . ?
C46 N1 Dy1 119.87(19) . . ?
C46 N1 C50 117.0(3) . . ?
C3 O2 Dy1 135.3(2) . . ?
C20 C19 C16 118.8(3) . . ?
C24 C19 C16 123.1(3) . . ?
C24 C19 C20 118.2(3) . . ?
O6 C33 C40 116.2(3) . . ?
O6 C33 C32 123.4(3) . . ?
C32 C33 C40 120.4(3) . . ?
C16 O3 Dy1 137.81(18) . . ?
C41 C40 C33 118.8(3) . . ?
C41 C40 C45 117.6(3) . . ?
C45 C40 C33 123.5(3) . . ?
C51 N2 Dy1 121.83(18) . . ?
C55 N2 Dy1 120.0(2) . . ?
C55 N2 C51 118.1(3) . . ?
N1 C50 C51 114.6(3) . . ?
N1 C50 C49 122.2(3) . . ?
C49 C50 C51 123.2(3) . . ?
C30 C25 C18 122.8(3) . . ?
C26 C25 C18 118.5(3) . . ?
C26 C25 C30 118.7(3) . . ?
C31 C32 C33 123.8(3) . . ?
N2 C51 C50 116.3(2) . . ?
N2 C51 C52 121.9(3) . . ?
C52 C51 C50 121.8(3) . . ?
O2 C3 C2 124.2(3) . . ?
O2 C3 C10 117.6(3) . . ?
C2 C3 C10 118.2(3) . . ?
C1 C2 C3 125.2(3) . . ?
C5 C4 C1 119.6(3) . . ?
C5 C4 C9 117.9(3) . . ?
C9 C4 C1 122.4(3) . . ?
C21 C20 C19 121.0(3) . . ?
C53 C52 C51 119.7(4) . . ?
N1 C46 C47 123.6(3) . . ?
C42 C41 C40 121.3(3) . . ?
C42 C43 C44 120.1(3) . . ?
O5 C31 C34 115.2(3) . . ?
O5 C31 C32 124.9(3) . . ?
C32 C31 C34 119.9(3) . . ?
C25 C30 C29 120.5(3) . . ?
C53 C54 C55 119.7(3) . . ?
N2 C55 C54 122.7(4) . . ?
C28 C29 C30 120.2(3) . . ?
C46 C47 C48 119.7(3) . . ?
C13 C12 C11 120.1(3) . . ?
C34 C39 C38 119.3(4) . . ?
C18 C17 C16 122.9(3) . . ?
C23 C24 C19 120.9(3) . . ?
C44 C45 C40 120.3(3) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C28 C29 119.4(3) . . ?
C43 C42 C41 120.1(3) . . ?
C52 C53 C57 121.0(4) . . ?
C54 C53 C52 117.9(3) . . ?
C54 C53 C57 121.1(4) . . ?
C28 C27 C26 120.5(3) . . ?
C4 C5 C6 121.3(3) . . ?
C22 C21 C20 119.8(3) . . ?
C14 C15 C10 120.9(3) . . ?
C10 C11 C12 120.1(3) . . ?
C47 C48 C49 116.8(3) . . ?
C47 C48 C56 120.9(3) . . ?
C49 C48 C56 122.4(3) . . ?
C50 C49 C48 120.6(3) . . ?
C13 C14 C15 120.3(3) . . ?
C15 C10 C3 122.7(3) . . ?
C11 C10 C3 118.9(3) . . ?
C11 C10 C15 118.3(3) . . ?
C12 C13 C14 120.3(3) . . ?
C22 C23 C24 120.1(3) . . ?
C21 C22 C23 120.0(3) . . ?
C7 C8 C9 121.3(3) . . ?
C34 C35 C36 120.5(4) . . ?
C8 C9 C4 120.0(4) . . ?
C8 C7 C6 119.6(4) . . ?
C37 C38 C39 121.0(4) . . ?
C37 C36 C35 120.6(4) . . ?
C36 C37 C38 119.4(4) . . ?
C7 C6 C5 120.0(4) . . ?
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 O5 2.307(2) . ?
Dy1 O1 2.303(2) . ?
Dy1 O4 2.336(2) . ?
Dy1 O6 2.3284(19) . ?
Dy1 N1 2.562(3) . ?
Dy1 O2 2.341(2) . ?
Dy1 O3 2.338(2) . ?
Dy1 N2 2.569(2) . ?
O5 C31 1.288(4) . ?
C18 O4 1.264(3) . ?
C18 C25 1.509(4) . ?
C18 C17 1.401(4) . ?
C44 C43 1.374(5) . ?
C44 C45 1.382(4) . ?
O1 C1 1.269(4) . ?
C34 C31 1.506(4) . ?
C34 C39 1.387(5) . ?
C34 C35 1.375(5) . ?
C16 C19 1.500(4) . ?
C16 O3 1.260(3) . ?
C16 C17 1.407(4) . ?
O6 C33 1.269(3) . ?
C1 C2 1.396(5) . ?
C1 C4 1.505(4) . ?
N1 C50 1.351(3) . ?
N1 C46 1.341(4) . ?
O2 C3 1.282(4) . ?
C19 C20 1.396(4) . ?
C19 C24 1.389(4) . ?
C33 C40 1.502(4) . ?
C33 C32 1.403(4) . ?
C40 C41 1.396(4) . ?
C40 C45 1.399(4) . ?
N2 C51 1.341(4) . ?
N2 C55 1.339(4) . ?
C50 C51 1.495(4) . ?
C50 C49 1.377(4) . ?
C25 C30 1.390(4) . ?
C25 C26 1.390(4) . ?
C32 C31 1.389(4) . ?
C51 C52 1.396(4) . ?
C3 C2 1.406(4) . ?
C3 C10 1.494(4) . ?
C4 C5 1.377(5) . ?
C4 C9 1.399(4) . ?
C20 C21 1.384(4) . ?
C52 C53 1.385(5) . ?
C46 C47 1.376(4) . ?
C41 C42 1.376(5) . ?
C43 C42 1.365(5) . ?
C30 C29 1.390(4) . ?
C54 C55 1.385(4) . ?
C54 C53 1.375(6) . ?
C29 C28 1.384(5) . ?
C47 C48 1.389(4) . ?
C12 C11 1.393(5) . ?
C12 C13 1.364(6) . ?
C39 C38 1.387(5) . ?
C24 C23 1.382(4) . ?
C26 C27 1.382(4) . ?
C28 C27 1.382(5) . ?
C53 C57 1.523(5) . ?
C5 C6 1.383(5) . ?
C21 C22 1.379(5) . ?
C15 C14 1.366(5) . ?
C15 C10 1.395(4) . ?
C11 C10 1.382(4) . ?
C48 C49 1.390(5) . ?
C48 C56 1.499(5) . ?
C14 C13 1.366(5) . ?
C23 C22 1.381(5) . ?
C8 C9 1.373(5) . ?
C8 C7 1.361(6) . ?
C35 C36 1.379(5) . ?
C7 C6 1.366(5) . ?
C38 C37 1.368(6) . ?
C36 C37 1.360(6) . ?
