#------------------------------------------------------------------------------
#$Date: 2019-09-26 12:22:15 +0300 (Thu, 26 Sep 2019) $
#$Revision: 218874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234197.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_7234197
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         '2(C45 H39 Dy F9 N4 O7), C Cl2'
_chemical_formula_sum            'C91 H78 Cl2 Dy2 F18 N8 O14'
_chemical_formula_weight         2245.52
_chemical_name_systematic        'EIFD Dy DMF'
_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                94.383(5)
_cell_angle_beta                 100.445(5)
_cell_angle_gamma                109.447(5)
_cell_formula_units_Z            1
_cell_length_a                   12.928(5)
_cell_length_b                   13.333(5)
_cell_length_c                   15.388(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2432.7(15)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.842
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0954P)²+3.7253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                7175
_reflns_number_total             8573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4407.cif
_cod_data_source_block           dy-2
_cod_database_code               7234197
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
C42 C 0.2699(6) 0.4629(7) 0.3815(6) 0.060(2) Uani 1 1 d . . .
H42 H 0.2218 0.3957 0.3880 0.072 Uiso 1 1 calc R . .
C43 C 0.2340(8) 0.5443(8) 0.3702(8) 0.077(3) Uani 1 1 d . . .
H43 H 0.1594 0.5344 0.3708 0.092 Uiso 1 1 calc R . .
C44 C 0.3052(7) 0.6452(8) 0.3575(8) 0.082(3) Uani 1 1 d . . .
H44 H 0.2761 0.6993 0.3468 0.098 Uiso 1 1 calc R . .
C45 C 0.4176(7) 0.6648(7) 0.3606(6) 0.061(2) Uani 1 1 d . . .
H45 H 0.4654 0.7322 0.3543 0.073 Uiso 1 1 calc R . .
C46 C 0.4572(5) 0.5815(5) 0.3732(4) 0.0395(15) Uani 1 1 d . . .
C47 C 0.3814(5) 0.4825(6) 0.3829(5) 0.0460(16) Uani 1 1 d . . .
C48 C 0.3911(7) 0.2965(7) 0.3979(7) 0.072(3) Uani 1 1 d . . .
H48A H 0.3326 0.2842 0.4316 0.086 Uiso 1 1 calc R . .
H48B H 0.4481 0.2712 0.4284 0.086 Uiso 1 1 calc R . .
C49 C 0.3421(11) 0.2340(8) 0.3063(8) 0.100(4) Uani 1 1 d . . .
H49A H 0.3105 0.1589 0.3105 0.149 Uiso 1 1 calc R . .
H49B H 0.4001 0.2455 0.2730 0.149 Uiso 1 1 calc R . .
H49C H 0.2843 0.2576 0.2766 0.149 Uiso 1 1 calc R . .
C50 C 0.5492(6) 0.4658(6) 0.3927(5) 0.0458(17) Uani 1 1 d . . .
H50 H 0.6052 0.4359 0.3988 0.055 Uiso 1 1 calc R . .
C51 C 0.5661(5) 0.5703(5) 0.3797(4) 0.0372(14) Uani 1 1 d . . .
C52 C 0.6708(5) 0.6494(5) 0.3698(4) 0.0376(14) Uani 1 1 d . . .
C53 C 0.7730(6) 0.6285(6) 0.3942(5) 0.0458(16) Uani 1 1 d . . .
H53 H 0.7706 0.5669 0.4196 0.055 Uiso 1 1 calc R . .
C54 C 0.8738(5) 0.6945(6) 0.3822(5) 0.0432(16) Uani 1 1 d . . .
C55 C 0.9752(7) 0.6636(8) 0.4122(7) 0.066(2) Uani 1 1 d . . .
C56 C 0.7089(8) 0.5667(8) -0.1366(6) 0.069(2) Uani 1 1 d . . .
H56 H 0.7394 0.5342 -0.1757 0.083 Uiso 1 1 calc R . .
C57 C 0.7814(7) 0.6438(8) -0.0639(6) 0.064(2) Uani 1 1 d . . .
H57 H 0.8588 0.6636 -0.0577 0.077 Uiso 1 1 calc R . .
C58 C 0.7402(6) 0.6902(7) -0.0018(5) 0.0521(18) Uani 1 1 d . . .
H58 H 0.7886 0.7392 0.0470 0.062 Uiso 1 1 calc R . .
C59 C 0.6248(6) 0.6624(6) -0.0137(5) 0.0423(15) Uani 1 1 d . . .
C60 C 0.5527(6) 0.5878(6) -0.0891(5) 0.0479(17) Uani 1 1 d . . .
C61 C 0.5944(7) 0.5387(7) -0.1509(5) 0.059(2) Uani 1 1 d . . .
H61 H 0.5466 0.4891 -0.1996 0.071 Uiso 1 1 calc R . .
C62 C 0.3446(6) 0.5046(6) -0.1564(5) 0.0543(19) Uani 1 1 d . . .
H62A H 0.3404 0.4308 -0.1550 0.065 Uiso 1 1 calc R . .
H62B H 0.3571 0.5228 -0.2143 0.065 Uiso 1 1 calc R . .
C63 C 0.2350(6) 0.5122(7) -0.1463(6) 0.067(2) Uani 1 1 d . . .
H63A H 0.1760 0.4643 -0.1935 0.100 Uiso 1 1 calc R . .
H63B H 0.2375 0.5846 -0.1491 0.100 Uiso 1 1 calc R . .
H63C H 0.2209 0.4925 -0.0897 0.100 Uiso 1 1 calc R . .
C64 C 0.4415(6) 0.6379(6) -0.0141(5) 0.0469(17) Uani 1 1 d . . .
H64 H 0.3772 0.6438 0.0013 0.056 Uiso 1 1 calc R . .
C65 C 0.5496(6) 0.6925(5) 0.0350(5) 0.0417(15) Uani 1 1 d . . .
C66 C 0.5839(5) 0.7628(5) 0.1183(4) 0.0374(14) Uani 1 1 d . . .
C67 C 0.5046(5) 0.7963(6) 0.1532(5) 0.0421(15) Uani 1 1 d . . .
H67 H 0.4287 0.7642 0.1260 0.051 Uiso 1 1 calc R . .
C68 C 0.5368(5) 0.8755(6) 0.2268(4) 0.0377(14) Uani 1 1 d . . .
C69 C 0.4445(6) 0.9123(7) 0.2521(5) 0.0497(18) Uani 1 1 d . . .
C70 C 1.1258(8) 0.6555(9) 0.0490(7) 0.076(3) Uani 1 1 d . . .
H70 H 1.1422 0.5957 0.0302 0.092 Uiso 1 1 calc R . .
C71 C 1.0580(8) 0.6471(8) 0.1110(7) 0.071(2) Uani 1 1 d . . .
H71 H 1.0318 0.5832 0.1340 0.086 Uiso 1 1 calc R . .
C72 C 1.0294(6) 0.7352(7) 0.1384(6) 0.0542(19) Uani 1 1 d . . .
H72 H 0.9835 0.7298 0.1792 0.065 Uiso 1 1 calc R . .
C73 C 1.0699(5) 0.8299(6) 0.1046(5) 0.0440(16) Uani 1 1 d . . .
C74 C 1.1412(6) 0.8375(7) 0.0439(5) 0.0537(19) Uani 1 1 d . . .
C75 C 1.2490(7) 0.9842(9) -0.0368(7) 0.076(3) Uani 1 1 d . . .
H75A H 1.2338 1.0445 -0.0605 0.091 Uiso 1 1 calc R . .
H75B H 1.2356 0.9292 -0.0867 0.091 Uiso 1 1 calc R . .
C76 C 1.3721(8) 1.0213(11) 0.0126(8) 0.108(5) Uani 1 1 d . . .
H76A H 1.4197 1.0488 -0.0278 0.161 Uiso 1 1 calc R . .
H76B H 1.3880 0.9616 0.0351 0.161 Uiso 1 1 calc R . .
H76C H 1.3861 1.0768 0.0614 0.161 Uiso 1 1 calc R . .
C77 C 1.1268(6) 0.9986(7) 0.0682(6) 0.0542(19) Uani 1 1 d . . .
H77 H 1.1382 1.0710 0.0663 0.065 Uiso 1 1 calc R . .
C78 C 1.0612(5) 0.9355(6) 0.1194(5) 0.0457(17) Uani 1 1 d . . .
C79 C 0.9953(5) 0.9680(6) 0.1741(5) 0.0437(16) Uani 1 1 d . . .
C80 C 1.0105(6) 1.0793(6) 0.1926(5) 0.0505(18) Uani 1 1 d . . .
H80 H 1.0646 1.1291 0.1700 0.061 Uiso 1 1 calc R . .
C81 C 0.9497(6) 1.1151(6) 0.2414(6) 0.0516(19) Uani 1 1 d . . .
C82 C 0.8090(7) 1.0751(8) 0.6438(5) 0.062(2) Uani 1 1 d . . .
H82A H 0.7402 1.0710 0.6611 0.093 Uiso 1 1 calc R . .
H82B H 0.8527 1.1488 0.6429 0.093 Uiso 1 1 calc R . .
H82C H 0.8510 1.0455 0.6858 0.093 Uiso 1 1 calc R . .
C83 C 0.8621(6) 1.0057(6) 0.5156(5) 0.0542(19) Uani 1 1 d . . .
C84 C 0.9712(9) 1.2384(7) 0.2548(8) 0.077(3) Uani 1 1 d . . .
C85 C 0.6659(7) 0.9675(9) 0.5096(6) 0.075(3) Uani 1 1 d . . .
H85A H 0.6201 0.9809 0.5484 0.112 Uiso 1 1 calc R . .
H85B H 0.6458 0.8914 0.4936 0.112 Uiso 1 1 calc R . .
H85C H 0.6541 0.9994 0.4565 0.112 Uiso 1 1 calc R . .
C91 C 1.1690(8) 0.7479(9) 0.0150(7) 0.072(3) Uani 1 1 d . . .
H91 H 1.2150 0.7522 -0.0256 0.087 Uiso 1 1 calc R . .
C101 C 0.6956(14) 0.1973(14) 0.3321(16) 0.074(6) Uani 0.50 1 d P . .
Cl1 Cl 0.6633(5) 0.2267(5) 0.4357(4) 0.0985(19) Uani 0.50 1 d P . .
Cl2 Cl 0.6329(5) 0.2467(5) 0.2446(6) 0.118(3) Uani 0.50 1 d P . .
Dy1 Dy 0.79417(2) 0.88186(2) 0.292186(19) 0.03388(13) Uani 1 1 d . . .
F1 F 0.4532(4) 0.9231(4) 0.3406(3) 0.0705(14) Uani 1 1 d . . .
F2 F 0.4532(6) 1.0067(6) 0.2312(5) 0.109(2) Uani 1 1 d . . .
F3 F 0.3406(4) 0.8451(6) 0.2178(4) 0.096(2) Uani 1 1 d . . .
F14 F 1.0572(6) 1.2954(5) 0.2227(5) 0.110(3) Uani 1 1 d . . .
F15 F 0.8816(6) 1.2582(5) 0.2171(5) 0.105(2) Uani 1 1 d . . .
F16 F 0.9938(6) 1.2770(5) 0.3389(5) 0.109(2) Uani 1 1 d . . .
F17 F 0.9561(5) 0.5774(6) 0.4531(6) 0.121(3) Uani 1 1 d . . .
F18 F 1.0218(5) 0.6480(6) 0.3432(5) 0.112(2) Uani 1 1 d . . .
F20 F 1.0560(5) 0.7400(6) 0.4696(5) 0.111(2) Uani 1 1 d . . .
N3 N 0.4414(5) 0.4119(5) 0.3955(4) 0.0522(15) Uani 1 1 d . . .
N4 N 1.1718(5) 0.9412(6) 0.0216(4) 0.0596(18) Uani 1 1 d . . .
N5 N 0.4412(5) 0.5752(5) -0.0869(4) 0.0438(13) Uani 1 1 d . . .
N7 N 0.7836(5) 1.0142(5) 0.5553(4) 0.0460(14) Uani 1 1 d . . .
O1 O 0.8966(4) 0.7798(4) 0.3457(4) 0.0485(12) Uani 1 1 d . . .
O2 O 0.6684(3) 0.7340(4) 0.3382(3) 0.0416(11) Uani 1 1 d . . .
O3 O 0.6873(4) 0.7954(4) 0.1568(3) 0.0436(11) Uani 1 1 d . . .
O4 O 0.6335(3) 0.9258(4) 0.2753(3) 0.0421(11) Uani 1 1 d . . .
O5 O 0.8722(4) 1.0632(4) 0.2784(4) 0.0517(13) Uani 1 1 d . . .
O6 O 0.9282(4) 0.8968(4) 0.2072(3) 0.0486(12) Uani 1 1 d . . .
O7 O 0.8437(5) 0.9570(5) 0.4393(4) 0.0623(15) 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'
Cl Cl 0.1484 0.1585 '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'
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
C43 C42 C47 116.8(8) . .
C43 C42 H42 121.6 . .
C47 C42 H42 121.6 . .
C42 C43 C44 122.0(8) . .
C42 C43 H43 119.0 . .
C44 C43 H43 119.0 . .
C45 C44 C43 120.8(9) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 118.2(8) . .
C44 C45 H45 120.9 . .
C46 C45 H45 120.9 . .
C45 C46 C47 118.2(6) . .
C45 C46 C51 134.5(6) . .
C47 C46 C51 107.4(6) . .
C42 C47 C46 124.0(7) . .
C42 C47 N3 128.6(7) . .
C46 C47 N3 107.4(6) . .
N3 C48 C49 111.7(8) . .
N3 C48 H48A 109.3 . .
C49 C48 H48A 109.3 . .
N3 C48 H48B 109.3 . .
C49 C48 H48B 109.3 . .
H48A C48 H48B 107.9 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N3 C50 C51 111.6(6) . .
N3 C50 H50 124.2 . .
C51 C50 H50 124.2 . .
C50 C51 C46 105.4(6) . .
C50 C51 C52 126.2(6) . .
C46 C51 C52 128.3(6) . .
O2 C52 C53 122.0(6) . .
O2 C52 C51 119.0(6) . .
C53 C52 C51 119.0(6) . .
C54 C53 C52 123.2(7) . .
C54 C53 H53 118.4 . .
C52 C53 H53 118.4 . .
O1 C54 C53 129.5(6) . .
O1 C54 C55 112.8(6) . .
C53 C54 C55 117.7(7) . .
F20 C55 F17 104.7(8) . .
F20 C55 F18 104.7(7) . .
F17 C55 F18 108.4(8) . .
F20 C55 C54 112.3(8) . .
F17 C55 C54 114.8(7) . .
F18 C55 C54 111.2(7) . .
C61 C56 C57 121.4(7) . .
C61 C56 H56 119.3 . .
C57 C56 H56 119.3 . .
C58 C57 C56 121.4(8) . .
C58 C57 H57 119.3 . .
C56 C57 H57 119.3 . .
C57 C58 C59 118.5(7) . .
C57 C58 H58 120.8 . .
C59 C58 H58 120.8 . .
C58 C59 C60 119.6(6) . .
C58 C59 C65 135.2(7) . .
C60 C59 C65 105.2(6) . .
C61 C60 N5 129.5(7) . .
C61 C60 C59 122.0(7) . .
N5 C60 C59 108.5(6) . .
C56 C61 C60 117.1(7) . .
C56 C61 H61 121.4 . .
C60 C61 H61 121.4 . .
N5 C62 C63 113.9(6) . .
N5 C62 H62A 108.8 . .
C63 C62 H62A 108.8 . .
N5 C62 H62B 108.8 . .
C63 C62 H62B 108.8 . .
H62A C62 H62B 107.7 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N5 C64 C65 111.3(6) . .
N5 C64 H64 124.3 . .
C65 C64 H64 124.3 . .
C64 C65 C66 127.9(6) . .
C64 C65 C59 106.4(6) . .
C66 C65 C59 125.6(6) . .
O3 C66 C67 122.5(6) . .
O3 C66 C65 117.3(6) . .
C67 C66 C65 120.1(6) . .
C68 C67 C66 121.9(6) . .
C68 C67 H67 119.0 . .
C66 C67 H67 119.0 . .
O4 C68 C67 129.4(6) . .
O4 C68 C69 113.9(6) . .
C67 C68 C69 116.7(6) . .
F2 C69 F3 108.7(7) . .
F2 C69 F1 104.9(6) . .
F3 C69 F1 105.0(7) . .
F2 C69 C68 111.8(7) . .
F3 C69 C68 114.8(6) . .
F1 C69 C68 111.1(6) . .
C91 C70 C71 122.6(9) . .
C91 C70 H70 118.7 . .
C71 C70 H70 118.7 . .
C70 C71 C72 119.9(9) . .
C70 C71 H71 120.1 . .
C72 C71 H71 120.1 . .
C73 C72 C71 119.5(7) . .
C73 C72 H72 120.2 . .
C71 C72 H72 120.2 . .
C72 C73 C74 119.6(7) . .
C72 C73 C78 134.5(7) . .
C74 C73 C78 105.8(7) . .
N4 C74 C73 108.2(7) . .
N4 C74 C91 130.9(7) . .
C73 C74 C91 120.9(8) . .
N4 C75 C76 112.1(8) . .
N4 C75 H75A 109.2 . .
C76 C75 H75A 109.2 . .
N4 C75 H75B 109.2 . .
C76 C75 H75B 109.2 . .
H75A C75 H75B 107.9 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N4 C77 C78 110.8(8) . .
N4 C77 H77 124.6 . .
C78 C77 H77 124.6 . .
C77 C78 C79 126.5(7) . .
C77 C78 C73 106.2(6) . .
C79 C78 C73 127.3(6) . .
O6 C79 C80 121.9(6) . .
O6 C79 C78 118.4(7) . .
C80 C79 C78 119.6(6) . .
C81 C80 C79 122.7(6) . .
C81 C80 H80 118.6 . .
C79 C80 H80 118.6 . .
O5 C81 C80 129.9(7) . .
O5 C81 C84 111.8(7) . .
C80 C81 C84 118.2(7) . .
N7 C82 H82A 109.5 . .
N7 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N7 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O7 C83 N7 124.1(7) . .
F16 C84 F15 106.4(9) . .
F16 C84 F14 106.1(8) . .
F15 C84 F14 108.2(10) . .
F16 C84 C81 111.5(9) . .
F15 C84 C81 111.2(7) . .
F14 C84 C81 113.1(8) . .
N7 C85 H85A 109.5 . .
N7 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
N7 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C70 C91 C74 117.5(8) . .
C70 C91 H91 121.3 . .
C74 C91 H91 121.3 . .
Cl2 C101 Cl1 114.3(9) . .
O3 Dy1 O7 160.71(19) . .
O3 Dy1 O1 107.19(18) . .
O7 Dy1 O1 82.0(2) . .
O3 Dy1 O4 74.17(16) . .
O7 Dy1 O4 89.59(18) . .
O1 Dy1 O4 151.18(18) . .
O3 Dy1 O6 77.86(17) . .
O7 Dy1 O6 121.38(19) . .
O1 Dy1 O6 73.06(18) . .
O4 Dy1 O6 133.38(18) . .
O3 Dy1 O5 107.03(19) . .
O7 Dy1 O5 79.8(2) . .
O1 Dy1 O5 124.26(18) . .
O4 Dy1 O5 80.66(17) . .
O6 Dy1 O5 72.83(17) . .
O3 Dy1 O2 81.10(18) . .
O7 Dy1 O2 85.5(2) . .
O1 Dy1 O2 73.70(16) . .
O4 Dy1 O2 78.21(16) . .
O6 Dy1 O2 132.83(17) . .
O5 Dy1 O2 154.27(17) . .
C50 N3 C47 108.1(6) . .
C50 N3 C48 126.1(7) . .
C47 N3 C48 125.2(6) . .
C77 N4 C74 108.9(6) . .
C77 N4 C75 125.1(8) . .
C74 N4 C75 125.8(7) . .
C64 N5 C60 108.5(5) . .
C64 N5 C62 128.7(6) . .
C60 N5 C62 122.9(6) . .
C83 N7 C85 120.6(7) . .
C83 N7 C82 122.3(6) . .
C85 N7 C82 117.0(6) . .
C54 O1 Dy1 133.8(4) . .
C52 O2 Dy1 137.5(4) . .
C66 O3 Dy1 136.8(4) . .
C68 O4 Dy1 129.4(4) . .
C81 O5 Dy1 133.2(5) . .
C79 O6 Dy1 139.2(5) . .
C83 O7 Dy1 171.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C42 C43 1.327(13) .
C42 C47 1.372(10) .
C42 H42 0.9300 .
C43 C44 1.405(14) .
C43 H43 0.9300 .
C44 C45 1.380(11) .
C44 H44 0.9300 .
C45 C46 1.381(10) .
C45 H45 0.9300 .
C46 C47 1.395(10) .
C46 C51 1.452(9) .
C47 N3 1.408(10) .
C48 N3 1.465(10) .
C48 C49 1.492(15) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 N3 1.349(9) .
C50 C51 1.372(10) .
C50 H50 0.9300 .
C51 C52 1.454(9) .
C52 O2 1.270(8) .
C52 C53 1.431(9) .
C53 C54 1.361(10) .
C53 H53 0.9300 .
C54 O1 1.277(9) .
C54 C55 1.508(10) .
C55 F20 1.315(11) .
C55 F17 1.325(11) .
C55 F18 1.347(11) .
C56 C61 1.371(12) .
C56 C57 1.411(12) .
C56 H56 0.9300 .
C57 C58 1.377(11) .
C57 H57 0.9300 .
C58 C59 1.385(10) .
C58 H58 0.9300 .
C59 C60 1.420(10) .
C59 C65 1.465(9) .
C60 C61 1.397(10) .
C60 N5 1.402(9) .
C61 H61 0.9300 .
C62 N5 1.472(8) .
C62 C63 1.487(11) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 N5 1.345(9) .
C64 C65 1.382(9) .
C64 H64 0.9300 .
C65 C66 1.432(9) .
C66 O3 1.271(7) .
C66 C67 1.417(9) .
C67 C68 1.387(9) .
C67 H67 0.9300 .
C68 O4 1.263(7) .
C68 C69 1.531(9) .
C69 F2 1.297(10) .
C69 F3 1.324(9) .
C69 F1 1.339(9) .
C70 C91 1.359(14) .
C70 C71 1.394(13) .
C70 H70 0.9300 .
C71 C72 1.402(12) .
C71 H71 0.9300 .
C72 C73 1.377(11) .
C72 H72 0.9300 .
C73 C74 1.413(10) .
C73 C78 1.454(10) .
C74 N4 1.393(11) .
C74 C91 1.421(12) .
C75 N4 1.468(9) .
C75 C76 1.528(13) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 N4 1.342(10) .
C77 C78 1.385(10) .
C77 H77 0.9300 .
C78 C79 1.440(10) .
C79 O6 1.265(8) .
C79 C80 1.429(10) .
C80 C81 1.349(10) .
C80 H80 0.9300 .
C81 O5 1.269(9) .
C81 C84 1.563(12) .
C82 N7 1.454(9) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 O7 1.240(9) .
C83 N7 1.306(9) .
C84 F16 1.298(12) .
C84 F15 1.316(12) .
C84 F14 1.324(11) .
C85 N7 1.453(9) .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C91 H91 0.9300 .
C101 Cl2 1.73(2) .
C101 Cl1 1.77(2) .
Dy1 O3 2.260(4) .
Dy1 O7 2.289(5) .
Dy1 O1 2.293(5) .
Dy1 O4 2.317(4) .
Dy1 O6 2.320(5) .
Dy1 O5 2.333(5) .
Dy1 O2 2.351(4) .
