#------------------------------------------------------------------------------
#$Date: 2023-05-30 10:58:42 +0300 (Tue, 30 May 2023) $
#$Revision: 284059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107262.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_8107262
loop_
_publ_author_name
'Zhang, Xiao-Yu'
'Zhao, Bei-Bei'
'Huang, Shi-Jie'
'Song, Jun-Ya'
'Liu, Xin-Fang'
_publ_section_title
;
 Crystal structure of diaqua-diphenanthroline-κ2
 N,N′-bis(μ2-2-carboxy-3,4,5,6-tetrafluorobenzoato-κ2
 O:O&#x2032;)-bis(\m2-tetrafluorophthalato-\k3
 O,O′:O′)didysprosium(III) -- phenanthroline (1/2),
 C80H38Dy2F16N8O18
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              953
_journal_page_last               955
_journal_paper_doi               10.1515/ncrs-2022-0289
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C56 H22 Dy2 F16 N4 O18, 2(C12 H8 N2)'
_chemical_formula_sum            'C80 H38 Dy2 F16 N8 O18'
_chemical_formula_weight         2028.18
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                102.496(3)
_cell_angle_beta                 97.955(4)
_cell_angle_gamma                105.588(4)
_cell_formula_units_Z            1
_cell_length_a                   11.3924(5)
_cell_length_b                   12.7091(4)
_cell_length_c                   13.2583(5)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0930
_cell_measurement_theta_min      3.7960
_cell_volume                     1765.36(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -6.00  20.00   1.00    7.35    --   17.09  77.00   0.00   26
  2  ω      7.00  86.00   1.00    7.35    --   17.09  38.00   0.00   79
  3  ω     -8.00  34.00   1.00    7.35    --   17.09  77.00-150.00   42
  4  ω    -41.00  -5.00   1.00    7.35    --   17.09 -77.00   0.00   36
  5  ω     12.00  44.00   1.00    7.35    --   17.09 -77.00   0.00   32
  6  ω     14.00  40.00   1.00    7.35    --   17.09  77.00-120.00   26
  7  ω     -9.00  56.00   1.00    7.35    --   17.09 -99.00 120.00   65
  8  ω    -54.00  46.00   1.00    7.35    --   17.09 -19.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0015751000
_diffrn_orient_matrix_UB_12      -0.0555493000
_diffrn_orient_matrix_UB_13      -0.0258765000
_diffrn_orient_matrix_UB_21      -0.0639567000
_diffrn_orient_matrix_UB_22      -0.0128854000
_diffrn_orient_matrix_UB_23      -0.0229209000
_diffrn_orient_matrix_UB_31      0.0166133000
_diffrn_orient_matrix_UB_32      0.0189921000
_diffrn_orient_matrix_UB_33      -0.0441003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16224
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.337
_diffrn_reflns_theta_min         3.378
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_description       block
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0298
_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)+(0.0173P)²+0.6761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7557
_reflns_number_total             8196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0289_suppl.cif
_cod_data_source_block           dy_auto
_cod_original_cell_volume        1765.36(12)
_cod_database_code               8107262
_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   0.690
_shelx_estimated_absorpt_t_min   0.664
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O9(H9a)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.773
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
Dy1 Dy 0.41528(2) 0.83634(2) 0.44862(2) 0.01792(4) Uani 1 1 d . . . . .
F1 F 0.46272(19) 0.80107(17) 0.99306(14) 0.0465(5) Uani 1 1 d . . . . .
F2 F 0.70525(19) 0.87111(17) 1.08137(14) 0.0451(5) Uani 1 1 d . . . . .
F3 F 0.87048(19) 1.00941(19) 1.00099(16) 0.0557(6) Uani 1 1 d . . . . .
F4 F 0.79487(18) 1.07260(16) 0.83104(14) 0.0428(5) Uani 1 1 d . . . . .
F5 F -0.06548(18) 0.75199(17) 0.43227(16) 0.0489(5) Uani 1 1 d . . . . .
F6 F -0.17347(19) 0.80968(18) 0.26804(16) 0.0525(6) Uani 1 1 d . . . . .
F7 F -0.04658(19) 0.99209(17) 0.20819(14) 0.0434(5) Uani 1 1 d . . . . .
F8 F 0.17727(19) 1.12230(16) 0.31852(15) 0.0421(5) Uani 1 1 d . . . . .
O1 O 0.3060(2) 0.7478(2) 0.78460(19) 0.0479(7) Uani 1 1 d . . . . .
O2 O 0.3239(2) 0.9289(2) 0.78652(18) 0.0401(6) Uani 1 1 d . . . . .
H2 H 0.2597 0.9024 0.7407 0.060 Uiso 1 1 calc GR . . . .
O3 O 0.5768(2) 1.07762(16) 0.69644(15) 0.0285(5) Uani 1 1 d . . . . .
O4 O 0.49264(19) 0.88821(16) 0.63512(14) 0.0238(4) Uani 1 1 d . . . . .
O5 O 0.3519(2) 1.17454(16) 0.50476(16) 0.0317(5) Uani 1 1 d . . . . .
O6 O 0.38412(18) 1.01348(15) 0.51152(14) 0.0210(4) Uani 1 1 d . . . . .
O7 O 0.1425(2) 0.8920(2) 0.63637(17) 0.0390(6) Uani 1 1 d . . . . .
O8 O 0.24177(19) 0.80514(16) 0.52977(15) 0.0258(5) Uani 1 1 d . . . . .
O9 O 0.2311(2) 0.7562(2) 0.31571(17) 0.0302(5) Uani 1 1 d . . . . .
H9A H 0.2473 0.7649 0.2553 0.045 Uiso 1 1 d GR . . . .
H9B H 0.195(4) 0.691(4) 0.302(3) 0.072(15) Uiso 1 1 d . . . . .
N1 N 0.3704(2) 0.63910(19) 0.46976(18) 0.0228(5) Uani 1 1 d . . . . .
N2 N 0.4657(2) 0.69544(19) 0.30468(18) 0.0240(5) Uani 1 1 d . . . . .
C1 C 0.5001(3) 0.8921(2) 0.8576(2) 0.0228(6) Uani 1 1 d . . . . .
C2 C 0.5856(3) 0.9620(2) 0.8146(2) 0.0233(6) Uani 1 1 d . . . . .
C3 C 0.7076(3) 1.0038(3) 0.8668(2) 0.0283(7) Uani 1 1 d . . . . .
C4 C 0.7498(3) 0.9734(3) 0.9561(2) 0.0325(7) Uani 1 1 d . . . . .
C5 C 0.6662(3) 0.9033(3) 0.9967(2) 0.0300(7) Uani 1 1 d . . . . .
C6 C 0.5427(3) 0.8659(3) 0.9483(2) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.3651(3) 0.8467(3) 0.8053(2) 0.0307(7) Uani 1 1 d . . . . .
C8 C 0.5470(3) 0.9779(2) 0.7057(2) 0.0214(6) Uani 1 1 d . . . . .
C9 C 0.1800(3) 1.0041(2) 0.4349(2) 0.0206(6) Uani 1 1 d . . . . .
C10 C 0.1159(3) 0.9065(2) 0.4622(2) 0.0220(6) Uani 1 1 d . . . . .
C11 C -0.0025(3) 0.8454(3) 0.4068(2) 0.0295(7) Uani 1 1 d . . . . .
C12 C -0.0587(3) 0.8733(3) 0.3226(2) 0.0317(7) Uani 1 1 d . . . . .
C13 C 0.0038(3) 0.9665(3) 0.2934(2) 0.0300(7) Uani 1 1 d . . . . .
C14 C 0.1197(3) 1.0325(2) 0.3513(2) 0.0262(7) Uani 1 1 d . . . . .
C15 C 0.3120(3) 1.0710(2) 0.4878(2) 0.0212(6) Uani 1 1 d . . . . .
C16 C 0.1728(3) 0.8648(2) 0.5503(2) 0.0236(6) Uani 1 1 d . . . . .
C17 C 0.3245(3) 0.6110(3) 0.5504(2) 0.0308(7) Uani 1 1 d . . . . .
H17 H 0.3120 0.6672 0.6017 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2941(3) 0.5006(3) 0.5618(3) 0.0366(8) Uani 1 1 d . . . . .
H18 H 0.2632 0.4849 0.6200 0.044 Uiso 1 1 calc R . . . .
C19 C 0.3099(3) 0.4170(3) 0.4879(3) 0.0365(8) Uani 1 1 d . . . . .
H19 H 0.2883 0.3431 0.4941 0.044 Uiso 1 1 calc R . . . .
C20 C 0.3815(4) 0.3593(3) 0.3211(3) 0.0435(9) Uani 1 1 d . . . . .
H20 H 0.3621 0.2845 0.3247 0.052 Uiso 1 1 calc R . . . .
C21 C 0.4299(4) 0.3876(3) 0.2411(3) 0.0448(9) Uani 1 1 d . . . . .
H21 H 0.4447 0.3323 0.1905 0.054 Uiso 1 1 calc R . . . .
C22 C 0.5141(4) 0.5346(3) 0.1501(3) 0.0432(9) Uani 1 1 d . . . . .
H22 H 0.5305 0.4817 0.0981 0.052 Uiso 1 1 calc R . . . .
C23 C 0.5430(4) 0.6446(3) 0.1480(3) 0.0434(9) Uani 1 1 d . . . . .
H23 H 0.5801 0.6679 0.0951 0.052 Uiso 1 1 calc R . . . .
C24 C 0.5165(3) 0.7226(3) 0.2259(2) 0.0345(8) Uani 1 1 d . . . . .
H24 H 0.5353 0.7974 0.2225 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4382(3) 0.5855(2) 0.3080(2) 0.0234(6) Uani 1 1 d . . . . .
C26 C 0.4593(3) 0.5008(3) 0.2315(2) 0.0323(7) Uani 1 1 d . . . . .
C27 C 0.3590(3) 0.4424(2) 0.4016(2) 0.0287(7) Uani 1 1 d . . . . .
C28 C 0.3870(3) 0.5553(2) 0.3954(2) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.0923(3) 0.5343(2) 0.2690(2) 0.0396(7) Uani 1 1 d . . . . .
N4 N 0.1733(3) 0.6083(2) 0.1020(2) 0.0408(7) Uani 1 1 d . . . . .
C29 C 0.0460(4) 0.4962(4) 0.3450(3) 0.0527(10) Uani 1 1 d . . . . .
H29 H 0.0407 0.5487 0.4037 0.063 Uiso 1 1 calc R . . . .
C30 C 0.0049(4) 0.3818(4) 0.3422(3) 0.0594(12) Uani 1 1 d . . . . .
H30 H -0.0292 0.3590 0.3967 0.071 Uiso 1 1 calc R . . . .
C31 C 0.0153(4) 0.3045(3) 0.2589(3) 0.0549(11) Uani 1 1 d . . . . .
H31 H -0.0091 0.2279 0.2567 0.066 Uiso 1 1 calc R . . . .
C32 C 0.0724(4) 0.2629(3) 0.0846(4) 0.0601(12) Uani 1 1 d . . . . .
H32 H 0.0524 0.1862 0.0818 0.072 Uiso 1 1 calc R . . . .
C33 C 0.1095(4) 0.2977(3) 0.0027(3) 0.0611(12) Uani 1 1 d . . . . .
H33 H 0.1133 0.2448 -0.0564 0.073 Uiso 1 1 calc R . . . .
C34 C 0.1778(4) 0.4554(4) -0.0808(3) 0.0575(11) Uani 1 1 d . . . . .
H34 H 0.1797 0.4047 -0.1422 0.069 Uiso 1 1 calc R . . . .
C35 C 0.2082(4) 0.5668(4) -0.0744(3) 0.0596(12) Uani 1 1 d . . . . .
H35 H 0.2307 0.5939 -0.1310 0.071 Uiso 1 1 calc R . . . .
C36 C 0.2052(4) 0.6407(3) 0.0190(3) 0.0520(10) Uani 1 1 d . . . . .
H36 H 0.2272 0.7177 0.0230 0.062 Uiso 1 1 calc R . . . .
C37 C 0.1410(3) 0.4959(3) 0.0952(3) 0.0348(8) Uani 1 1 d . . . . .
C38 C 0.1433(4) 0.4154(3) 0.0046(3) 0.0449(9) Uani 1 1 d . . . . .
C39 C 0.0630(3) 0.3401(3) 0.1756(3) 0.0428(9) Uani 1 1 d . . . . .
C40 C 0.0989(3) 0.4570(3) 0.1827(3) 0.0338(7) 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'
F F 0.0171 0.0103 '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
O3 Dy1 Dy1 69.31(5) 2_676 2_676
O3 Dy1 O5 102.34(7) 2_676 2_676
O3 Dy1 O6 72.00(7) 2_676 2_676
O3 Dy1 N1 136.28(7) 2_676 .
O3 Dy1 N2 75.73(7) 2_676 .
O3 Dy1 C15 89.10(7) 2_676 2_676
O4 Dy1 Dy1 69.78(4) . 2_676
O4 Dy1 O3 138.90(6) . 2_676
O4 Dy1 O5 68.61(7) . 2_676
O4 Dy1 O6 72.34(6) . 2_676
O4 Dy1 N1 83.13(7) . .
O4 Dy1 N2 128.46(7) . .
O4 Dy1 C15 66.01(7) . 2_676
O5 Dy1 Dy1 82.85(4) 2_676 2_676
O5 Dy1 C15 24.72(6) 2_676 2_676
O6 Dy1 Dy1 34.74(4) 2_676 2_676
O6 Dy1 Dy1 36.30(5) . 2_676
O6 Dy1 O3 74.63(6) . 2_676
O6 Dy1 O4 75.02(6) . .
O6 Dy1 O5 117.24(6) . 2_676
O6 Dy1 O5 50.23(6) 2_676 2_676
O6 Dy1 O6 71.04(7) . 2_676
O6 Dy1 O9 96.66(7) . .
O6 Dy1 N1 143.62(7) . .
O6 Dy1 N1 129.14(7) 2_676 .
O6 Dy1 N2 96.88(7) 2_676 .
O6 Dy1 N2 150.20(7) . .
O6 Dy1 C15 93.78(7) . 2_676
O6 Dy1 C15 25.71(7) 2_676 2_676
O8 Dy1 Dy1 104.70(5) . 2_676
O8 Dy1 O3 122.41(7) . 2_676
O8 Dy1 O4 72.40(7) . .
O8 Dy1 O5 134.61(7) . 2_676
O8 Dy1 O6 72.35(6) . .
O8 Dy1 O6 134.22(7) . 2_676
O8 Dy1 O9 71.12(7) . .
O8 Dy1 N1 73.49(7) . .
O8 Dy1 N2 128.02(7) . .
O8 Dy1 C15 138.30(7) . 2_676
O9 Dy1 Dy1 123.06(6) . 2_676
O9 Dy1 O3 67.48(8) . 2_676
O9 Dy1 O4 143.39(7) . .
O9 Dy1 O5 141.24(7) . 2_676
O9 Dy1 O6 139.46(7) . 2_676
O9 Dy1 N1 83.77(8) . .
O9 Dy1 N2 74.58(8) . .
O9 Dy1 C15 150.57(7) . 2_676
N1 Dy1 Dy1 151.67(5) . 2_676
N1 Dy1 O5 79.60(7) . 2_676
N1 Dy1 N2 64.95(7) . .
N1 Dy1 C15 103.55(8) . 2_676
N2 Dy1 Dy1 126.72(5) . 2_676
N2 Dy1 O5 66.67(7) . 2_676
N2 Dy1 C15 82.75(8) . 2_676
C15 Dy1 Dy1 58.38(5) 2_676 2_676
C7 O2 H2 109.5 . .
C8 O3 Dy1 135.67(18) . 2_676
C8 O4 Dy1 136.49(17) . .
C15 O5 Dy1 89.16(17) . 2_676
Dy1 O6 Dy1 108.96(7) . 2_676
C15 O6 Dy1 98.55(16) . 2_676
C15 O6 Dy1 140.30(18) . .
C16 O8 Dy1 130.22(17) . .
Dy1 O9 H9A 110.0 . .
Dy1 O9 H9B 120(3) . .
H9A O9 H9B 102.8 . .
C17 N1 Dy1 121.93(19) . .
C17 N1 C28 117.5(2) . .
C28 N1 Dy1 120.54(17) . .
C24 N2 Dy1 124.1(2) . .
C24 N2 C25 117.4(3) . .
C25 N2 Dy1 118.42(17) . .
C2 C1 C7 120.4(3) . .
C6 C1 C2 118.9(3) . .
C6 C1 C7 120.7(3) . .
C1 C2 C8 120.6(3) . .
C3 C2 C1 118.2(3) . .
C3 C2 C8 120.7(3) . .
F4 C3 C2 121.6(3) . .
F4 C3 C4 116.2(3) . .
C2 C3 C4 122.1(3) . .
F3 C4 C3 120.7(3) . .
F3 C4 C5 120.0(3) . .
C5 C4 C3 119.4(3) . .
F2 C5 C4 120.4(3) . .
F2 C5 C6 120.6(3) . .
C6 C5 C4 119.0(3) . .
F1 C6 C1 120.4(3) . .
F1 C6 C5 117.3(3) . .
C5 C6 C1 122.2(3) . .
O1 C7 O2 126.7(3) . .
O1 C7 C1 123.0(3) . .
O2 C7 C1 110.2(3) . .
O3 C8 C2 117.2(3) . .
O4 C8 O3 128.0(3) . .
O4 C8 C2 114.8(2) . .
C10 C9 C15 121.9(2) . .
C14 C9 C10 117.7(3) . .
C14 C9 C15 120.3(2) . .
C9 C10 C16 122.8(3) . .
C11 C10 C9 119.1(3) . .
C11 C10 C16 118.1(3) . .
F5 C11 C10 119.9(3) . .
F5 C11 C12 118.0(3) . .
C10 C11 C12 122.1(3) . .
F6 C12 C11 120.6(3) . .
F6 C12 C13 119.9(3) . .
C11 C12 C13 119.4(3) . .
F7 C13 C12 120.5(3) . .
F7 C13 C14 120.1(3) . .
C12 C13 C14 119.4(3) . .
F8 C14 C9 120.8(3) . .
F8 C14 C13 116.8(3) . .
C13 C14 C9 122.2(3) . .
O5 C15 Dy1 66.12(16) . 2_676
O5 C15 O6 121.1(3) . .
O5 C15 C9 122.7(3) . .
O6 C15 Dy1 55.74(14) . 2_676
O6 C15 C9 116.2(2) . .
C9 C15 Dy1 166.13(18) . 2_676
O7 C16 O8 126.3(3) . .
O7 C16 C10 115.5(3) . .
O8 C16 C10 118.2(2) . .
N1 C17 H17 118.5 . .
N1 C17 C18 123.0(3) . .
C18 C17 H17 118.5 . .
C17 C18 H18 120.1 . .
C19 C18 C17 119.8(3) . .
C19 C18 H18 120.1 . .
C18 C19 H19 120.2 . .
C18 C19 C27 119.5(3) . .
C27 C19 H19 120.2 . .
C21 C20 H20 119.5 . .
C21 C20 C27 121.0(3) . .
C27 C20 H20 119.5 . .
C20 C21 H21 119.3 . .
C20 C21 C26 121.4(3) . .
C26 C21 H21 119.3 . .
C23 C22 H22 120.2 . .
C23 C22 C26 119.6(3) . .
C26 C22 H22 120.2 . .
C22 C23 H23 120.3 . .
C22 C23 C24 119.5(3) . .
C24 C23 H23 120.3 . .
N2 C24 C23 123.4(3) . .
N2 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
N2 C25 C26 123.0(3) . .
N2 C25 C28 118.1(2) . .
C26 C25 C28 118.9(3) . .
C22 C26 C21 123.0(3) . .
C25 C26 C21 119.8(3) . .
C25 C26 C22 117.1(3) . .
C19 C27 C20 123.1(3) . .
C19 C27 C28 117.5(3) . .
C28 C27 C20 119.4(3) . .
N1 C28 C25 117.8(2) . .
N1 C28 C27 122.8(3) . .
C27 C28 C25 119.4(3) . .
C29 N3 C40 118.0(3) . .
C36 N4 C37 117.4(3) . .
N3 C29 H29 118.1 . .
N3 C29 C30 123.7(4) . .
C30 C29 H29 118.1 . .
C29 C30 H30 120.6 . .
C31 C30 C29 118.9(4) . .
C31 C30 H30 120.6 . .
C30 C31 H31 120.1 . .
C30 C31 C39 119.8(4) . .
C39 C31 H31 120.1 . .
C33 C32 H32 119.2 . .
C33 C32 C39 121.5(4) . .
C39 C32 H32 119.2 . .
C32 C33 H33 119.5 . .
C32 C33 C38 121.0(4) . .
C38 C33 H33 119.5 . .
C35 C34 H34 119.8 . .
C35 C34 C38 120.4(4) . .
C38 C34 H34 119.8 . .
C34 C35 H35 120.8 . .
C34 C35 C36 118.4(4) . .
C36 C35 H35 120.8 . .
N4 C36 C35 124.2(4) . .
N4 C36 H36 117.9 . .
C35 C36 H36 117.9 . .
N4 C37 C38 122.3(3) . .
N4 C37 C40 118.8(3) . .
C38 C37 C40 118.9(3) . .
C34 C38 C33 123.1(4) . .
C34 C38 C37 117.3(4) . .
C37 C38 C33 119.6(3) . .
C31 C39 C32 122.4(4) . .
C31 C39 C40 117.9(3) . .
C40 C39 C32 119.7(3) . .
N3 C40 C37 119.1(3) . .
N3 C40 C39 121.7(3) . .
C39 C40 C37 119.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy1 3.9231(3) 2_676
Dy1 O3 2.4099(18) 2_676
Dy1 O4 2.3884(18) .
Dy1 O5 2.687(2) 2_676
Dy1 O6 2.3641(18) .
Dy1 O6 2.4556(19) 2_676
Dy1 O8 2.3610(19) .
Dy1 O9 2.366(2) .
Dy1 N1 2.506(2) .
Dy1 N2 2.561(2) .
Dy1 C15 2.938(3) 2_676
F1 C6 1.349(3) .
F2 C5 1.336(3) .
F3 C4 1.331(4) .
F4 C3 1.349(3) .
F5 C11 1.349(3) .
F6 C12 1.343(3) .
F7 C13 1.338(3) .
F8 C14 1.347(3) .
O1 C7 1.205(4) .
O2 H2 0.8200 .
O2 C7 1.312(4) .
O3 Dy1 2.4099(18) 2_676
O3 C8 1.259(3) .
O4 C8 1.248(3) .
O5 Dy1 2.687(2) 2_676
O5 C15 1.229(3) .
O6 Dy1 2.4555(19) 2_676
O6 C15 1.289(3) .
O7 C16 1.243(3) .
O8 C16 1.247(3) .
O9 H9A 0.8701 .
O9 H9B 0.78(4) .
N1 C17 1.328(3) .
N1 C28 1.360(3) .
N2 C24 1.326(4) .
N2 C25 1.360(3) .
C1 C2 1.405(4) .
C1 C6 1.375(4) .
C1 C7 1.494(4) .
C2 C3 1.367(4) .
C2 C8 1.522(4) .
C3 C4 1.386(4) .
C4 C5 1.372(4) .
C5 C6 1.370(4) .
C9 C10 1.409(4) .
C9 C14 1.387(4) .
C9 C15 1.496(4) .
C10 C11 1.370(4) .
C10 C16 1.520(4) .
C11 C12 1.371(4) .
C12 C13 1.372(4) .
C13 C14 1.372(4) .
C15 Dy1 2.938(3) 2_676
C17 H17 0.9300 .
C17 C18 1.398(4) .
C18 H18 0.9300 .
C18 C19 1.350(4) .
C19 H19 0.9300 .
C19 C27 1.401(4) .
C20 H20 0.9300 .
C20 C21 1.334(5) .
C20 C27 1.433(4) .
C21 H21 0.9300 .
C21 C26 1.425(4) .
C22 H22 0.9300 .
C22 C23 1.356(5) .
C22 C26 1.407(4) .
C23 H23 0.9300 .
C23 C24 1.394(4) .
C24 H24 0.9300 .
C25 C26 1.407(4) .
C25 C28 1.445(4) .
C27 C28 1.407(4) .
N3 C29 1.323(4) .
N3 C40 1.362(4) .
N4 C36 1.319(4) .
N4 C37 1.356(4) .
C29 H29 0.9300 .
C29 C30 1.392(5) .
C30 H30 0.9300 .
C30 C31 1.353(6) .
C31 H31 0.9300 .
C31 C39 1.404(5) .
C32 H32 0.9300 .
C32 C33 1.337(5) .
C32 C39 1.418(5) .
C33 H33 0.9300 .
C33 C38 1.434(5) .
C34 H34 0.9300 .
C34 C35 1.345(6) .
C34 C38 1.400(5) .
C35 H35 0.9300 .
C35 C36 1.393(5) .
C36 H36 0.9300 .
C37 C38 1.408(5) .
C37 C40 1.448(4) .
C39 C40 1.409(4) .
