#------------------------------------------------------------------------------
#$Date: 2019-09-26 12:22:15 +0300 (Thu, 26 Sep 2019) $
#$Revision: 218874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234198.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_7234198
loop_
_publ_author_name
'Yanping Dong'
'Pengfei Yan'
'Xiaoyan Zou'
'Tianqi Liu'
'Guangming Li'
_publ_section_title
;
 Exploiting single-molecule magnets of beta-diketone dysprosium complexes
 with C3v symmetry: suppression of quantum tunneling of magnetization
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4407
_journal_page_last               4415
_journal_paper_doi               10.1039/C5TC00321K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C44 H39 Dy F9 N3 O7 S'
_chemical_formula_sum            'C44 H39 Dy F9 N3 O7 S'
_chemical_formula_weight         1087.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.560(4)
_cell_angle_beta                 93.878(4)
_cell_angle_gamma                109.954(4)
_cell_formula_units_Z            2
_cell_length_a                   12.2553(6)
_cell_length_b                   13.2445(6)
_cell_length_c                   15.0997(7)
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7108
_cell_measurement_theta_min      3.2706
_cell_volume                     2284.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15607
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.7186
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.234
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0535P)²+1.8893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                7152
_reflns_number_total             8024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4407.cif
_cod_data_source_block           7
_cod_original_cell_volume        2284.71(19)
_cod_database_code               7234198
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2458(4) 0.4281(4) 0.2482(4) 0.0581(13) Uani 1 1 d . . .
C2 C 1.1173(3) 0.4187(3) 0.2439(3) 0.0407(9) Uani 1 1 d . . .
C3 C 1.0809(4) 0.4805(3) 0.1899(3) 0.0448(10) Uani 1 1 d . . .
H3 H 1.1343 0.5261 0.1569 0.054 Uiso 1 1 calc R . .
C4 C 0.9625(3) 0.4776(3) 0.1820(3) 0.0375(9) Uani 1 1 d . . .
C5 C 0.9286(3) 0.5480(3) 0.1260(3) 0.0388(9) Uani 1 1 d . . .
C6 C 0.8158(4) 0.5588(4) 0.1147(3) 0.0449(10) Uani 1 1 d . . .
C7 C 0.7094(4) 0.5122(4) 0.1502(4) 0.0613(13) Uani 1 1 d . . .
H7 H 0.7007 0.4609 0.1903 0.074 Uiso 1 1 calc R . .
C8 C 0.6179(5) 0.5450(6) 0.1238(5) 0.0847(19) Uani 1 1 d . . .
H8 H 0.5473 0.5164 0.1479 0.102 Uiso 1 1 calc R . .
C9 C 0.6284(5) 0.6198(6) 0.0620(5) 0.092(2) Uani 1 1 d . . .
H9 H 0.5640 0.6380 0.0442 0.111 Uiso 1 1 calc R . .
C10 C 0.7318(5) 0.6671(5) 0.0269(4) 0.0761(17) Uani 1 1 d . . .
H10 H 0.7393 0.7178 -0.0137 0.091 Uiso 1 1 calc R . .
C11 C 0.8250(4) 0.6361(4) 0.0545(3) 0.0509(11) Uani 1 1 d . . .
C12 C 0.9987(4) 0.6180(3) 0.0728(3) 0.0449(10) Uani 1 1 d . . .
H12 H 1.0767 0.6277 0.0676 0.054 Uiso 1 1 calc R . .
C13 C 0.9860(5) 0.7563(4) -0.0270(4) 0.0632(14) Uani 1 1 d . . .
H13A H 0.9294 0.7487 -0.0774 0.076 Uiso 1 1 calc R . .
H13B H 1.0555 0.7494 -0.0500 0.076 Uiso 1 1 calc R . .
C14 C 1.0166(7) 0.8665(5) 0.0239(5) 0.099(2) Uani 1 1 d . . .
H14A H 1.0476 0.9210 -0.0150 0.148 Uiso 1 1 calc R . .
H14B H 1.0739 0.8748 0.0732 0.148 Uiso 1 1 calc R . .
H14C H 0.9478 0.8740 0.0460 0.148 Uiso 1 1 calc R . .
C15 C 0.9576(6) -0.0312(5) 0.2853(4) 0.0709(14) Uani 1 1 d U . .
C16 C 0.8969(4) 0.0466(4) 0.2578(3) 0.0474(11) Uani 1 1 d . . .
C17 C 0.8226(4) 0.0177(4) 0.1806(3) 0.0517(11) Uani 1 1 d . . .
H17 H 0.8037 -0.0516 0.1516 0.062 Uiso 1 1 calc R . .
C18 C 0.7734(4) 0.0895(4) 0.1432(3) 0.0438(10) Uani 1 1 d . . .
C19 C 0.7060(4) 0.0605(4) 0.0563(3) 0.0461(10) Uani 1 1 d . . .
C20 C 0.6731(4) 0.1339(4) 0.0029(3) 0.0462(10) Uani 1 1 d . . .
C21 C 0.6902(4) 0.2435(4) 0.0137(3) 0.0534(12) Uani 1 1 d . . .
H21 H 0.7308 0.2867 0.0654 0.064 Uiso 1 1 calc R . .
C22 C 0.6456(5) 0.2869(5) -0.0538(4) 0.0678(15) Uani 1 1 d . . .
H22 H 0.6567 0.3602 -0.0477 0.081 Uiso 1 1 calc R . .
C23 C 0.5841(5) 0.2224(6) -0.1312(4) 0.0793(18) Uani 1 1 d . . .
H23 H 0.5543 0.2539 -0.1752 0.095 Uiso 1 1 calc R . .
C24 C 0.5666(5) 0.1160(6) -0.1442(3) 0.0781(18) Uani 1 1 d . . .
H24 H 0.5260 0.0742 -0.1964 0.094 Uiso 1 1 calc R . .
C25 C 0.6113(4) 0.0706(5) -0.0766(3) 0.0576(13) Uani 1 1 d . . .
C26 C 0.6631(4) -0.0399(4) 0.0064(3) 0.0585(12) Uani 1 1 d . . .
H26 H 0.6720 -0.1024 0.0246 0.070 Uiso 1 1 calc R . .
C27 C 0.5541(6) -0.1256(7) -0.1425(4) 0.105(3) Uani 1 1 d DU . .
H27A H 0.5105 -0.1897 -0.1159 0.126 Uiso 1 1 calc R . .
H27B H 0.5001 -0.1084 -0.1834 0.126 Uiso 1 1 calc R . .
C28 C 0.6427(8) -0.1471(10) -0.1912(7) 0.195(6) Uani 1 1 d DU . .
H28A H 0.6064 -0.2056 -0.2374 0.292 Uiso 1 1 calc R . .
H28B H 0.6947 -0.1664 -0.1511 0.292 Uiso 1 1 calc R . .
H28C H 0.6860 -0.0836 -0.2174 0.292 Uiso 1 1 calc R . .
C29 C 0.5805(4) 0.4107(4) 0.4025(3) 0.0513(11) Uani 1 1 d . . .
C30 C 0.6335(4) 0.3234(3) 0.3849(3) 0.0388(9) Uani 1 1 d . . .
C31 C 0.5673(4) 0.2206(3) 0.3962(3) 0.0412(9) Uani 1 1 d . . .
H31 H 0.4934 0.2079 0.4146 0.049 Uiso 1 1 calc R . .
C32 C 0.6061(3) 0.1313(3) 0.3812(3) 0.0358(8) Uani 1 1 d . . .
C33 C 0.5253(4) 0.0230(3) 0.3861(3) 0.0383(9) Uani 1 1 d . . .
C34 C 0.5479(4) -0.0769(3) 0.3773(3) 0.0414(9) Uani 1 1 d . . .
C35 C 0.6475(5) -0.1031(4) 0.3660(3) 0.0560(12) Uani 1 1 d . . .
H35 H 0.7198 -0.0497 0.3642 0.067 Uiso 1 1 calc R . .
C36 C 0.6347(6) -0.2121(5) 0.3575(4) 0.0738(16) Uani 1 1 d . . .
H36 H 0.6997 -0.2317 0.3496 0.089 Uiso 1 1 calc R . .
C37 C 0.5269(6) -0.2924(4) 0.3604(4) 0.0740(17) Uani 1 1 d . . .
H37 H 0.5217 -0.3644 0.3543 0.089 Uiso 1 1 calc R . .
C38 C 0.4288(5) -0.2690(4) 0.3721(3) 0.0618(13) Uani 1 1 d . . .
H38 H 0.3571 -0.3231 0.3745 0.074 Uiso 1 1 calc R . .
C39 C 0.4404(4) -0.1602(3) 0.3803(3) 0.0484(11) Uani 1 1 d . . .
C40 C 0.2293(5) -0.1734(4) 0.3858(4) 0.0749(17) Uani 1 1 d . . .
H40A H 0.1910 -0.1276 0.4132 0.090 Uiso 1 1 calc R . .
H40B H 0.2146 -0.2365 0.4180 0.090 Uiso 1 1 calc R . .
C41 C 0.1793(5) -0.2088(6) 0.2877(5) 0.092(2) Uani 1 1 d . . .
H41A H 0.0968 -0.2472 0.2848 0.138 Uiso 1 1 calc R . .
H41B H 0.2164 -0.2551 0.2611 0.138 Uiso 1 1 calc R . .
H41C H 0.1934 -0.1462 0.2561 0.138 Uiso 1 1 calc R . .
C42 C 0.4066(4) -0.0065(3) 0.3948(3) 0.0469(10) Uani 1 1 d . . .
H42 H 0.3674 0.0421 0.4018 0.056 Uiso 1 1 calc R . .
C43 C 1.1433(6) 0.2715(5) 0.4730(4) 0.0870(19) Uani 1 1 d . . .
H43A H 1.1483 0.2588 0.4102 0.131 Uiso 1 1 calc R . .
H43B H 1.0936 0.2065 0.4938 0.131 Uiso 1 1 calc R . .
H43C H 1.2198 0.2930 0.5045 0.131 Uiso 1 1 calc R . .
C44 C 1.0848(6) 0.3817(6) 0.6096(4) 0.104(3) Uani 1 1 d . . .
H44A H 1.0544 0.4361 0.6305 0.156 Uiso 1 1 calc R . .
H44B H 1.1632 0.3993 0.6365 0.156 Uiso 1 1 calc R . .
H44C H 1.0369 0.3128 0.6254 0.156 Uiso 1 1 calc R . .
Dy1 Dy 0.864820(15) 0.278762(14) 0.315611(12) 0.03603(8) Uani 1 1 d . . .
N1 N 0.9378(3) 0.6700(3) 0.0297(3) 0.0494(9) Uani 1 1 d . . .
N2 N 0.6069(4) -0.0346(4) -0.0717(3) 0.0651(12) Uani 1 1 d U . .
N3 N 0.3561(3) -0.1138(3) 0.3916(3) 0.0524(9) Uani 1 1 d . . .
O1 O 1.0602(3) 0.3527(3) 0.2938(2) 0.0530(8) Uani 1 1 d . . .
O2 O 0.8860(2) 0.4165(2) 0.2245(2) 0.0445(7) Uani 1 1 d . . .
O3 O 0.9266(3) 0.1320(3) 0.3110(2) 0.0515(8) Uani 1 1 d . . .
O4 O 0.7898(3) 0.1826(2) 0.18082(19) 0.0482(7) Uani 1 1 d . . .
O5 O 0.7080(2) 0.1429(2) 0.3626(2) 0.0454(7) Uani 1 1 d . . .
O6 O 0.7360(3) 0.3593(2) 0.3603(2) 0.0510(8) Uani 1 1 d . . .
O7 O 0.9551(3) 0.3234(3) 0.4596(2) 0.0615(9) Uani 1 1 d . . .
S1 S 1.08454(13) 0.37582(13) 0.49263(9) 0.0716(4) Uani 1 1 d . . .
F1 F 1.3097(3) 0.4982(4) 0.1986(3) 0.1086(15) Uani 1 1 d . . .
F2 F 1.2974(3) 0.4582(3) 0.3300(2) 0.0882(11) Uani 1 1 d . . .
F3 F 1.2545(3) 0.3342(3) 0.2232(3) 0.1095(14) Uani 1 1 d . . .
F4 F 1.0674(4) 0.0050(4) 0.2732(4) 0.1415(19) Uani 1 1 d U . .
F5A F 0.9309(13) -0.0593(15) 0.3674(11) 0.088(3) Uani 0.50 1 d PU . .
F5B F 0.9726(14) -0.0330(16) 0.3724(13) 0.097(4) Uani 0.50 1 d PU . .
F6A F 0.9309(18) -0.122(2) 0.236(2) 0.101(5) Uani 0.50 1 d PU . .
F6B F 0.8963(17) -0.1351(17) 0.2476(18) 0.093(4) Uani 0.50 1 d PU . .
F7 F 0.4742(3) 0.3768(3) 0.4265(3) 0.0826(10) Uani 1 1 d U . .
F8A F 0.5537(16) 0.4437(15) 0.3219(15) 0.087(5) Uani 0.50 1 d PU . .
F8B F 0.6020(17) 0.4794(16) 0.3454(16) 0.101(6) Uani 0.50 1 d PU . .
F9 F 0.6418(4) 0.4829(3) 0.4686(3) 0.1192(17) Uani 1 1 d U . .
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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 '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
F3 C1 F2 106.8(4) . .
F3 C1 F1 107.2(5) . .
F2 C1 F1 105.7(5) . .
F3 C1 C2 110.4(4) . .
F2 C1 C2 111.5(4) . .
F1 C1 C2 114.8(4) . .
O1 C2 C3 129.2(4) . .
O1 C2 C1 112.6(4) . .
C3 C2 C1 118.2(4) . .
C2 C3 C4 122.1(4) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
O2 C4 C3 121.7(4) . .
O2 C4 C5 118.2(3) . .
C3 C4 C5 120.1(4) . .
C12 C5 C6 106.6(4) . .
C12 C5 C4 126.6(4) . .
C6 C5 C4 126.9(4) . .
C7 C6 C11 119.1(4) . .
C7 C6 C5 134.6(4) . .
C11 C6 C5 106.2(4) . .
C8 C7 C6 117.9(5) . .
C8 C7 H7 121.0 . .
C6 C7 H7 121.0 . .
C7 C8 C9 121.8(5) . .
C7 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
C10 C9 C8 121.4(5) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C11 117.1(5) . .
C9 C10 H10 121.4 . .
C11 C10 H10 121.4 . .
N1 C11 C10 129.2(4) . .
N1 C11 C6 108.2(4) . .
C10 C11 C6 122.6(5) . .
N1 C12 C5 110.2(4) . .
N1 C12 H12 124.9 . .
C5 C12 H12 124.9 . .
N1 C13 C14 111.6(4) . .
N1 C13 H13A 109.3 . .
C14 C13 H13A 109.3 . .
N1 C13 H13B 109.3 . .
C14 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
F6A C15 F4 97.0(10) . .
F6A C15 F5B 117.0(18) . .
F4 C15 F5B 96.4(9) . .
F6A C15 F5A 104.4(15) . .
F4 C15 F5A 116.8(8) . .
F5B C15 F5A 21.9(11) . .
F6A C15 F6B 19.2(18) . .
F4 C15 F6B 115.5(11) . .
F5B C15 F6B 107.9(14) . .
F5A C15 F6B 90.9(14) . .
F6A C15 C16 117.3(14) . .
F4 C15 C16 111.3(5) . .
F5B C15 C16 113.8(10) . .
F5A C15 C16 109.6(9) . .
F6B C15 C16 111.1(11) . .
O3 C16 C17 129.3(4) . .
O3 C16 C15 112.7(4) . .
C17 C16 C15 118.0(4) . .
C16 C17 C18 122.5(4) . .
C16 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
O4 C18 C17 122.5(4) . .
O4 C18 C19 116.5(4) . .
C17 C18 C19 120.9(4) . .
C26 C19 C20 106.1(4) . .
C26 C19 C18 128.0(4) . .
C20 C19 C18 125.8(4) . .
C21 C20 C25 119.4(4) . .
C21 C20 C19 134.9(4) . .
C25 C20 C19 105.8(4) . .
C22 C21 C20 118.5(5) . .
C22 C21 H21 120.8 . .
C20 C21 H21 120.8 . .
C21 C22 C23 121.0(6) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C22 122.0(5) . .
C24 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
C23 C24 C25 117.8(5) . .
C23 C24 H24 121.1 . .
C25 C24 H24 121.1 . .
N2 C25 C24 130.3(5) . .
N2 C25 C20 108.4(4) . .
C24 C25 C20 121.3(6) . .
N2 C26 C19 110.7(5) . .
N2 C26 H26 124.6 . .
C19 C26 H26 124.6 . .
C28 C27 N2 110.9(6) . .
C28 C27 H27A 109.5 . .
N2 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
N2 C27 H27B 109.5 . .
H27A C27 H27B 108.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
F8B C29 F7 116.9(11) . .
F8B C29 F9 93.1(10) . .
F7 C29 F9 104.4(4) . .
F8B C29 F8A 29.0(11) . .
F7 C29 F8A 96.9(9) . .
F9 C29 F8A 119.9(9) . .
F8B C29 C30 113.2(12) . .
F7 C29 C30 115.3(4) . .
F9 C29 C30 111.0(4) . .
F8A C29 C30 108.8(10) . .
O6 C30 C31 129.3(4) . .
O6 C30 C29 113.3(4) . .
C31 C30 C29 117.4(4) . .
C30 C31 C32 123.0(4) . .
C30 C31 H31 118.5 . .
C32 C31 H31 118.5 . .
O5 C32 C31 122.3(4) . .
O5 C32 C33 118.6(4) . .
C31 C32 C33 119.1(4) . .
C42 C33 C34 105.3(4) . .
C42 C33 C32 126.6(4) . .
C34 C33 C32 128.0(4) . .
C35 C34 C39 119.4(4) . .
C35 C34 C33 134.0(4) . .
C39 C34 C33 106.6(4) . .
C36 C35 C34 117.6(5) . .
C36 C35 H35 121.2 . .
C34 C35 H35 121.2 . .
C37 C36 C35 121.5(5) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C38 C37 C36 122.0(5) . .
C38 C37 H37 119.0 . .
C36 C37 H37 119.0 . .
C37 C38 C39 117.0(5) . .
C37 C38 H38 121.5 . .
C39 C38 H38 121.5 . .
N3 C39 C38 129.3(5) . .
N3 C39 C34 108.3(4) . .
C38 C39 C34 122.5(5) . .
N3 C40 C41 110.2(5) . .
N3 C40 H40A 109.6 . .
C41 C40 H40A 109.6 . .
N3 C40 H40B 109.6 . .
C41 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N3 C42 C33 111.3(4) . .
N3 C42 H42 124.3 . .
C33 C42 H42 124.3 . .
S1 C43 H43A 109.5 . .
S1 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
S1 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
S1 C44 H44A 109.5 . .
S1 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
S1 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O4 Dy1 O6 107.53(11) . .
O4 Dy1 O7 160.24(12) . .
O6 Dy1 O7 87.47(12) . .
O4 Dy1 O3 74.30(10) . .
O6 Dy1 O3 149.47(11) . .
O7 Dy1 O3 86.24(12) . .
O4 Dy1 O1 100.93(12) . .
O6 Dy1 O1 130.78(11) . .
O7 Dy1 O1 77.26(12) . .
O3 Dy1 O1 76.52(11) . .
O4 Dy1 O2 78.76(11) . .
O6 Dy1 O2 75.28(10) . .
O7 Dy1 O2 118.37(12) . .
O3 Dy1 O2 133.23(11) . .
O1 Dy1 O2 71.94(10) . .
O4 Dy1 O5 81.60(11) . .
O6 Dy1 O5 73.51(10) . .
O7 Dy1 O5 90.78(12) . .
O3 Dy1 O5 76.74(11) . .
O1 Dy1 O5 151.30(10) . .
O2 Dy1 O5 135.74(10) . .
C12 N1 C11 108.8(4) . .
C12 N1 C13 125.4(4) . .
C11 N1 C13 125.5(4) . .
C26 N2 C25 109.0(4) . .
C26 N2 C27 125.2(6) . .
C25 N2 C27 125.7(5) . .
C42 N3 C39 108.5(4) . .
C42 N3 C40 125.5(4) . .
C39 N3 C40 125.2(4) . .
C2 O1 Dy1 134.8(3) . .
C4 O2 Dy1 139.4(3) . .
C16 O3 Dy1 131.6(3) . .
C18 O4 Dy1 137.8(3) . .
C32 O5 Dy1 137.0(3) . .
C30 O6 Dy1 133.6(3) . .
S1 O7 Dy1 129.7(2) . .
O7 S1 C44 103.0(3) . .
O7 S1 C43 104.8(3) . .
C44 S1 C43 99.9(4) . .
F5B F5A C15 76(4) . .
F5A F5B C15 83(4) . .
F8B F8A C29 67(4) . .
F8A F8B C29 84(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 F3 1.313(6) .
C1 F2 1.315(6) .
C1 F1 1.315(6) .
C1 C2 1.533(6) .
C2 O1 1.257(5) .
C2 C3 1.356(6) .
C3 C4 1.435(5) .
C3 H3 0.9300 .
C4 O2 1.261(5) .
C4 C5 1.449(5) .
C5 C12 1.382(6) .
C5 C6 1.438(6) .
C6 C7 1.402(6) .
C6 C11 1.404(6) .
C7 C8 1.380(7) .
C7 H7 0.9300 .
C8 C9 1.394(8) .
C8 H8 0.9300 .
C9 C10 1.372(8) .
C9 H9 0.9300 .
C10 C11 1.389(7) .
C10 H10 0.9300 .
C11 N1 1.388(6) .
C12 N1 1.347(5) .
C12 H12 0.9300 .
C13 N1 1.467(6) .
C13 C14 1.507(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 F6A 1.29(3) .
C15 F4 1.297(7) .
C15 F5B 1.32(2) .
C15 F5A 1.352(17) .
C15 F6B 1.38(2) .
C15 C16 1.529(6) .
C16 O3 1.261(5) .
C16 C17 1.372(6) .
C17 C18 1.420(6) .
C17 H17 0.9300 .
C18 O4 1.261(5) .
C18 C19 1.452(6) .
C19 C26 1.385(7) .
C19 C20 1.452(6) .
C20 C21 1.388(7) .
C20 C25 1.414(6) .
C21 C22 1.379(7) .
C21 H21 0.9300 .
C22 C23 1.395(9) .
C22 H22 0.9300 .
C23 C24 1.347(9) .
C23 H23 0.9300 .
C24 C25 1.397(8) .
C24 H24 0.9300 .
C25 N2 1.383(7) .
C26 N2 1.345(7) .
C26 H26 0.9300 .
C27 C28 1.446(8) .
C27 N2 1.478(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 F8B 1.28(2) .
C29 F7 1.312(5) .
C29 F9 1.315(6) .
C29 F8A 1.38(2) .
C29 C30 1.522(6) .
C30 O6 1.275(5) .
C30 C31 1.357(6) .
C31 C32 1.425(6) .
C31 H31 0.9300 .
C32 O5 1.259(5) .
C32 C33 1.449(5) .
C33 C42 1.389(6) .
C33 C34 1.441(6) .
C34 C35 1.395(6) .
C34 C39 1.407(6) .
C35 C36 1.393(7) .
C35 H35 0.9300 .
C36 C37 1.391(9) .
C36 H36 0.9300 .
C37 C38 1.359(8) .
C37 H37 0.9300 .
C38 C39 1.393(6) .
C38 H38 0.9300 .
C39 N3 1.384(6) .
C40 N3 1.476(6) .
C40 C41 1.536(9) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 N3 1.338(6) .
C42 H42 0.9300 .
C43 S1 1.777(7) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 S1 1.761(6) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Dy1 O4 2.268(3) .
Dy1 O6 2.295(3) .
Dy1 O7 2.308(3) .
Dy1 O3 2.312(3) .
Dy1 O1 2.315(3) .
Dy1 O2 2.326(3) .
Dy1 O5 2.337(3) .
O7 S1 1.527(3) .
F5A F5B 0.51(3) .
F8A F8B 0.67(3) .
