#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:07:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180169 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/65/7106518.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_7106518
loop_
_publ_author_name
'Dong-Ping Li'
'Xiao-Peng Zhang'
'Tian-Wei Wang'
'Bin-Bin Ma'
'Cheng-Hui Li'
'Yi-Zhi Li'
'Xiao-Zeng You'
_publ_section_title
;
 Distinct magnetic dynamic behavior for two polymorphs of the same Dy(III)
 complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              6867
_journal_paper_doi               10.1039/c1cc11659b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C56 H40 Dy F9 N2 O6'
_chemical_formula_weight         1170.40
_chemical_name_systematic
;
?
;
_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                 105.515(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.754(5)
_cell_length_b                   10.8207(15)
_cell_length_c                   27.295(4)
_cell_measurement_temperature    291(2)
_cell_volume                     10175(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26280
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.7261
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.383
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0511
_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)+(0.0800P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                8334
_reflns_number_total             9963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11659b.txt
_cod_data_source_block           1
_cod_original_cell_volume        10175(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7106518
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
C1 C 0.06610(15) 0.5826(4) 0.98863(18) 0.0431(11) Uani 1 1 d . . .
H1 H 0.0893 0.5390 0.9976 0.052 Uiso 1 1 calc R . .
C2 C 0.04602(14) 0.6066(5) 1.02530(19) 0.0444(12) Uani 1 1 d . . .
H2 H 0.0560 0.5804 1.0587 0.053 Uiso 1 1 calc R . .
C3 C 0.01106(15) 0.6702(5) 1.0111(2) 0.0469(12) Uani 1 1 d . . .
H3 H -0.0026 0.6853 1.0350 0.056 Uiso 1 1 calc R . .
C4 C -0.00383(15) 0.7115(5) 0.9615(2) 0.0460(12) Uani 1 1 d . . .
H4 H -0.0272 0.7542 0.9523 0.055 Uiso 1 1 calc R . .
C5 C 0.01663(16) 0.6884(5) 0.9259(2) 0.0467(12) Uani 1 1 d . . .
H5 H 0.0069 0.7165 0.8927 0.056 Uiso 1 1 calc R . .
C6 C 0.05136(14) 0.6238(5) 0.93918(17) 0.0404(10) Uani 1 1 d . . .
C7 C 0.07368(14) 0.5969(5) 0.89995(18) 0.0429(11) Uani 1 1 d . . .
H7 H 0.0883 0.5194 0.9072 0.051 Uiso 1 1 calc R . .
C8 C 0.04771(15) 0.6006(5) 0.84535(18) 0.0446(12) Uani 1 1 d . . .
H8 H 0.0352 0.6812 0.8367 0.054 Uiso 1 1 calc R . .
C9 C 0.01814(14) 0.4975(5) 0.84481(19) 0.0447(11) Uani 1 1 d . . .
C10 C 0.03116(15) 0.3791(5) 0.85967(18) 0.0434(11) Uani 1 1 d . . .
H10 H 0.0576 0.3635 0.8720 0.052 Uiso 1 1 calc R . .
C11 C 0.00464(15) 0.2843(5) 0.8561(2) 0.0468(12) Uani 1 1 d . . .
H11 H 0.0133 0.2046 0.8658 0.056 Uiso 1 1 calc R . .
C12 C -0.03466(15) 0.3077(5) 0.83800(18) 0.0429(11) Uani 1 1 d . . .
H12 H -0.0524 0.2439 0.8359 0.051 Uiso 1 1 calc R . .
C13 C -0.04766(14) 0.4260(5) 0.82297(16) 0.0384(10) Uani 1 1 d . . .
H13 H -0.0741 0.4414 0.8106 0.046 Uiso 1 1 calc R . .
C14 C -0.02092(13) 0.5223(5) 0.82644(17) 0.0401(11) Uani 1 1 d . . .
H14 H -0.0294 0.6020 0.8165 0.048 Uiso 1 1 calc R . .
C15 C 0.06952(16) 1.0713(5) 0.80824(19) 0.0498(13) Uani 1 1 d . . .
C16 C 0.07958(15) 0.9537(5) 0.78263(18) 0.0446(11) Uani 1 1 d . . .
C17 C 0.07552(15) 0.9462(5) 0.73519(18) 0.0456(12) Uani 1 1 d . . .
H17 H 0.0660 1.0148 0.7152 0.055 Uiso 1 1 calc R . .
C18 C 0.08459(15) 0.8395(5) 0.71120(19) 0.0434(11) Uani 1 1 d . . .
C19 C 0.08425(14) 0.8384(4) 0.65929(18) 0.0395(10) Uani 1 1 d . . .
C20 C 0.07215(14) 0.9360(5) 0.62600(18) 0.0421(11) Uani 1 1 d . . .
H20 H 0.0611 1.0056 0.6365 0.050 Uiso 1 1 calc R . .
C21 C 0.07654(14) 0.9300(5) 0.57680(18) 0.0409(11) Uani 1 1 d . . .
C22 C 0.06455(14) 1.0284(4) 0.54337(18) 0.0420(11) Uani 1 1 d . . .
H22 H 0.0535 1.0980 0.5537 0.050 Uiso 1 1 calc R . .
C23 C 0.06925(15) 1.0221(5) 0.49422(19) 0.0463(12) Uani 1 1 d . . .
H23 H 0.0612 1.0878 0.4719 0.056 Uiso 1 1 calc R . .
C24 C 0.08579(15) 0.9185(5) 0.47869(19) 0.0461(12) Uani 1 1 d . . .
H24 H 0.0890 0.9148 0.4460 0.055 Uiso 1 1 calc R . .
C25 C 0.09751(14) 0.8208(4) 0.51190(19) 0.0405(11) Uani 1 1 d . . .
H25 H 0.1083 0.7506 0.5014 0.049 Uiso 1 1 calc R . .
C26 C 0.09316(15) 0.8276(5) 0.5610(2) 0.0449(11) Uani 1 1 d . . .
C27 C 0.10547(15) 0.7282(4) 0.59455(19) 0.0421(11) Uani 1 1 d . . .
H27 H 0.1166 0.6588 0.5841 0.051 Uiso 1 1 calc R . .
C28 C 0.10083(15) 0.7346(5) 0.6433(2) 0.0431(11) Uani 1 1 d . . .
H28 H 0.1089 0.6689 0.6656 0.052 Uiso 1 1 calc R . .
C29 C 0.20709(13) 0.9372(4) 0.94407(17) 0.0378(10) Uani 1 1 d . . .
C30 C 0.19152(13) 0.8894(4) 0.89089(17) 0.0354(10) Uani 1 1 d . . .
C31 C 0.20574(14) 0.9454(4) 0.85136(17) 0.0383(10) Uani 1 1 d . . .
H31 H 0.2224 1.0131 0.8586 0.046 Uiso 1 1 calc R . .
C32 C 0.19439(14) 0.8976(5) 0.80251(18) 0.0416(11) Uani 1 1 d . . .
C33 C 0.20934(14) 0.9577(5) 0.76198(18) 0.0424(11) Uani 1 1 d . . .
C34 C 0.23319(14) 1.0617(5) 0.77092(19) 0.0438(11) Uani 1 1 d . . .
H34 H 0.2392 1.1000 0.8026 0.053 Uiso 1 1 calc R . .
C35 C 0.24816(15) 1.1085(5) 0.73207(17) 0.0484(13) Uani 1 1 d . . .
H35 H 0.2643 1.1775 0.7378 0.058 Uiso 1 1 calc R . .
C36 C 0.23862(14) 1.0504(5) 0.68478(19) 0.0425(11) Uani 1 1 d . . .
C37 C 0.25329(15) 1.0974(5) 0.64634(18) 0.0488(13) Uani 1 1 d . . .
H37 H 0.2691 1.1671 0.6523 0.059 Uiso 1 1 calc R . .
C38 C 0.24431(13) 1.0402(4) 0.59896(18) 0.0402(10) Uani 1 1 d . . .
H38 H 0.2544 1.0708 0.5733 0.048 Uiso 1 1 calc R . .
C39 C 0.22013(14) 0.9368(5) 0.59004(19) 0.0445(11) Uani 1 1 d . . .
H39 H 0.2138 0.8990 0.5583 0.053 Uiso 1 1 calc R . .
C40 C 0.20546(14) 0.8902(5) 0.62894(19) 0.0434(11) Uani 1 1 d . . .
H40 H 0.1895 0.8208 0.6232 0.052 Uiso 1 1 calc R . .
C41 C 0.21471(13) 0.9475(4) 0.67600(17) 0.0378(10) Uani 1 1 d . . .
C42 C 0.20007(14) 0.9005(5) 0.71477(18) 0.0448(11) Uani 1 1 d . . .
H42 H 0.1841 0.8311 0.7090 0.054 Uiso 1 1 calc R . .
C43 C 0.16728(16) 0.3424(5) 0.9091(2) 0.0462(12) Uani 1 1 d . . .
C44 C 0.15889(14) 0.4234(5) 0.86099(18) 0.0433(11) Uani 1 1 d . . .
C45 C 0.16289(14) 0.3695(5) 0.81993(19) 0.0431(11) Uani 1 1 d . . .
H45 H 0.1712 0.2878 0.8211 0.052 Uiso 1 1 calc R . .
C46 C 0.15452(14) 0.4361(5) 0.77330(19) 0.0439(11) Uani 1 1 d . . .
C47 C 0.15790(15) 0.3752(5) 0.72612(19) 0.0463(12) Uani 1 1 d . . .
C48 C 0.16761(14) 0.4472(4) 0.68921(18) 0.0418(11) Uani 1 1 d . . .
H48 H 0.1739 0.5300 0.6958 0.050 Uiso 1 1 calc R . .
C49 C 0.16804(13) 0.3970(5) 0.64267(18) 0.0400(10) Uani 1 1 d . . .
C50 C 0.17790(15) 0.4689(5) 0.60607(18) 0.0443(11) Uani 1 1 d . . .
H50 H 0.1844 0.5516 0.6128 0.053 Uiso 1 1 calc R . .
C51 C 0.17822(15) 0.4185(5) 0.55907(19) 0.0443(11) Uani 1 1 d . . .
H51 H 0.1853 0.4669 0.5348 0.053 Uiso 1 1 calc R . .
C52 C 0.16787(14) 0.2956(5) 0.54877(19) 0.0433(11) Uani 1 1 d . . .
H52 H 0.1679 0.2616 0.5175 0.052 Uiso 1 1 calc R . .
C53 C 0.15739(15) 0.2231(5) 0.5852(2) 0.0451(11) Uani 1 1 d . . .
H53 H 0.1502 0.1411 0.5781 0.054 Uiso 1 1 calc R . .
C54 C 0.15770(14) 0.2736(5) 0.63264(19) 0.0457(12) Uani 1 1 d . . .
C55 C 0.14727(15) 0.2021(5) 0.6685(2) 0.0450(11) Uani 1 1 d . . .
H55 H 0.1401 0.1200 0.6614 0.054 Uiso 1 1 calc R . .
C56 C 0.14738(14) 0.2522(5) 0.71555(19) 0.0408(10) Uani 1 1 d . . .
H56 H 0.1404 0.2036 0.7398 0.049 Uiso 1 1 calc R . .
Dy1 Dy 0.127890(6) 0.69891(2) 0.821229(7) 0.03674(9) Uani 1 1 d . . .
F1 F 0.09699(9) 1.1422(3) 0.83034(11) 0.0517(7) Uani 1 1 d . . .
F2 F 0.05384(8) 1.0407(3) 0.84344(11) 0.0487(7) Uani 1 1 d . . .
F3 F 0.04071(8) 1.1219(3) 0.77812(10) 0.0465(7) Uani 1 1 d . . .
F4 F 0.18121(8) 0.9657(3) 0.96658(10) 0.0435(6) Uani 1 1 d . . .
F5 F 0.22699(8) 0.8561(3) 0.97269(11) 0.0473(7) Uani 1 1 d . . .
F6 F 0.23068(9) 1.0286(3) 0.94834(11) 0.0520(7) Uani 1 1 d . . .
F7 F 0.13580(8) 0.3273(2) 0.92239(10) 0.0436(6) Uani 1 1 d . . .
F8 F 0.18449(8) 0.2413(3) 0.90710(11) 0.0476(7) Uani 1 1 d . . .
F9 F 0.19116(8) 0.3859(3) 0.94819(10) 0.0473(7) Uani 1 1 d . . .
N1 N 0.09981(12) 0.7052(4) 0.89567(15) 0.0403(9) Uani 1 1 d . . .
H1A H 0.1195 0.7084 0.9242 0.048 Uiso 1 1 calc R . .
H1B H 0.0861 0.7755 0.8940 0.048 Uiso 1 1 calc R . .
N2 N 0.06972(11) 0.5616(4) 0.80810(15) 0.0404(9) Uani 1 1 d . . .
H2A H 0.0546 0.5692 0.7761 0.048 Uiso 1 1 calc R . .
H2B H 0.0772 0.4822 0.8134 0.048 Uiso 1 1 calc R . .
O1 O 0.09113(10) 0.8813(3) 0.81885(12) 0.0450(8) Uani 1 1 d . . .
O2 O 0.08944(10) 0.7400(3) 0.73480(12) 0.0425(8) Uani 1 1 d . . .
O3 O 0.16895(10) 0.8005(3) 0.88777(12) 0.0410(7) Uani 1 1 d . . .
O4 O 0.17036(10) 0.8154(3) 0.78851(13) 0.0446(8) Uani 1 1 d . . .
O5 O 0.15260(9) 0.5294(3) 0.87274(11) 0.0364(7) Uani 1 1 d . . .
O6 O 0.14631(9) 0.5488(3) 0.77342(12) 0.0404(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
_geom_angle_publ_flag
C6 C1 C2 120.1(5) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 C7 119.3(4) . . ?
C5 C6 C7 120.8(5) . . ?
N1 C7 C6 110.8(4) . . ?
N1 C7 C8 97.5(4) . . ?
C6 C7 C8 112.6(4) . . ?
N1 C7 H7 111.7 . . ?
C6 C7 H7 111.7 . . ?
C8 C7 H7 111.7 . . ?
N2 C8 C7 111.1(4) . . ?
N2 C8 C9 105.9(4) . . ?
C7 C8 C9 103.2(4) . . ?
N2 C8 H8 112.0 . . ?
C7 C8 H8 112.0 . . ?
C9 C8 H8 112.0 . . ?
C14 C9 C10 121.0(5) . . ?
C14 C9 C8 119.4(5) . . ?
C10 C9 C8 119.5(5) . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 119.1(5) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
F3 C15 F1 116.3(5) . . ?
F3 C15 F2 99.0(4) . . ?
F1 C15 F2 103.8(4) . . ?
F3 C15 C16 108.2(4) . . ?
F1 C15 C16 118.1(5) . . ?
F2 C15 C16 109.2(5) . . ?
O1 C16 C17 134.1(5) . . ?
O1 C16 C15 103.2(4) . . ?
C17 C16 C15 122.7(5) . . ?
C16 C17 C18 123.4(5) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
O2 C18 C17 119.2(5) . . ?
O2 C18 C19 118.4(5) . . ?
C17 C18 C19 122.1(5) . . ?
C20 C19 C28 119.6(4) . . ?
C20 C19 C18 124.7(5) . . ?
C28 C19 C18 115.5(5) . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C26 C21 C22 119.5(4) . . ?
C26 C21 C20 120.5(5) . . ?
C22 C21 C20 120.1(4) . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.7(5) . . ?
C21 C26 C27 119.8(5) . . ?
C25 C26 C27 119.4(5) . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C19 120.7(5) . . ?
C27 C28 H28 119.6 . . ?
C19 C28 H28 119.6 . . ?
F5 C29 F4 103.4(4) . . ?
F5 C29 F6 103.4(4) . . ?
F4 C29 F6 108.2(4) . . ?
F5 C29 C30 111.1(4) . . ?
F4 C29 C30 114.8(4) . . ?
F6 C29 C30 114.7(4) . . ?
O3 C30 C31 128.7(4) . . ?
O3 C30 C29 113.5(4) . . ?
C31 C30 C29 117.7(4) . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
O4 C32 C31 124.9(4) . . ?
O4 C32 C33 116.3(4) . . ?
C31 C32 C33 118.5(4) . . ?
C42 C33 C34 120.4(4) . . ?
C42 C33 C32 116.6(4) . . ?
C34 C33 C32 122.9(5) . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 119.2(5) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C41 C36 C37 120.3(5) . . ?
C41 C36 C35 120.7(4) . . ?
C37 C36 C35 119.1(5) . . ?
C36 C37 C38 119.9(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C40 119.9(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C36 120.3(4) . . ?
C40 C41 C42 119.7(4) . . ?
C36 C41 C42 120.1(5) . . ?
C33 C42 C41 119.8(5) . . ?
C33 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
F8 C43 F9 97.6(4) . . ?
F8 C43 F7 112.2(4) . . ?
F9 C43 F7 104.8(4) . . ?
F8 C43 C44 116.2(4) . . ?
F9 C43 C44 116.1(4) . . ?
F7 C43 C44 109.1(4) . . ?
O5 C44 C45 135.4(5) . . ?
O5 C44 C43 108.4(4) . . ?
C45 C44 C43 115.9(5) . . ?
C44 C45 C46 119.7(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
O6 C46 C45 118.9(5) . . ?
O6 C46 C47 120.6(5) . . ?
C45 C46 C47 120.4(5) . . ?
C48 C47 C56 119.5(5) . . ?
C48 C47 C46 118.4(5) . . ?
C56 C47 C46 121.7(5) . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 120.6(5) . . ?
C50 C49 C54 120.2(5) . . ?
C48 C49 C54 119.2(5) . . ?
C49 C50 C51 120.6(5) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.5(5) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 120.1(5) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 120.1(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C49 120.5(5) . . ?
C55 C54 C53 120.1(5) . . ?
C49 C54 C53 119.4(5) . . ?
C54 C55 C56 120.2(5) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C47 119.8(5) . . ?
C55 C56 H56 120.1 . . ?
C47 C56 H56 120.1 . . ?
O6 Dy1 O3 124.92(12) . . ?
O6 Dy1 O4 81.31(12) . . ?
O3 Dy1 O4 72.45(12) . . ?
O6 Dy1 O5 70.47(11) . . ?
O3 Dy1 O5 80.83(11) . . ?
O4 Dy1 O5 118.41(11) . . ?
O6 Dy1 O1 145.11(11) . . ?
O3 Dy1 O1 81.64(12) . . ?
O4 Dy1 O1 87.26(12) . . ?
O5 Dy1 O1 142.23(11) . . ?
O6 Dy1 O2 75.57(12) . . ?
O3 Dy1 O2 139.30(11) . . ?
O4 Dy1 O2 77.67(12) . . ?
O5 Dy1 O2 138.73(11) . . ?
O1 Dy1 O2 69.81(12) . . ?
O6 Dy1 N1 136.33(12) . . ?
O3 Dy1 N1 69.71(13) . . ?
O4 Dy1 N1 138.00(13) . . ?
O5 Dy1 N1 72.61(12) . . ?
O1 Dy1 N1 69.98(13) . . ?
O2 Dy1 N1 122.57(13) . . ?
O6 Dy1 N2 81.48(12) . . ?
O3 Dy1 N2 136.97(12) . . ?
O4 Dy1 N2 150.35(13) . . ?
O5 Dy1 N2 77.65(12) . . ?
O1 Dy1 N2 93.26(13) . . ?
O2 Dy1 N2 74.76(13) . . ?
N1 Dy1 N2 68.46(13) . . ?
C7 N1 Dy1 115.5(3) . . ?
C7 N1 H1A 108.4 . . ?
Dy1 N1 H1A 108.4 . . ?
C7 N1 H1B 108.4 . . ?
Dy1 N1 H1B 108.4 . . ?
H1A N1 H1B 107.5 . . ?
C8 N2 Dy1 107.6(3) . . ?
C8 N2 H2A 110.2 . . ?
Dy1 N2 H2A 110.2 . . ?
C8 N2 H2B 110.2 . . ?
Dy1 N2 H2B 110.2 . . ?
H2A N2 H2B 108.5 . . ?
C16 O1 Dy1 127.8(3) . . ?
C18 O2 Dy1 128.7(3) . . ?
C30 O3 Dy1 133.8(3) . . ?
C32 O4 Dy1 138.5(3) . . ?
C44 O5 Dy1 130.0(3) . . ?
C46 O6 Dy1 142.6(3) . . ?
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
C1 C6 1.385(7) . ?
C1 C2 1.403(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.525(6) . ?
C7 N1 1.522(6) . ?
C7 C8 1.531(7) . ?
C7 H7 0.9800 . ?
C8 N2 1.503(6) . ?
C8 C9 1.534(7) . ?
C8 H8 0.9800 . ?
C9 C14 1.378(7) . ?
C9 C10 1.386(7) . ?
C10 C11 1.383(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 F3 1.258(6) . ?
C15 F1 1.265(6) . ?
C15 F2 1.279(6) . ?
C15 C16 1.540(7) . ?
C16 O1 1.243(6) . ?
C16 C17 1.267(7) . ?
C17 C18 1.407(7) . ?
C17 H17 0.9300 . ?
C18 O2 1.243(6) . ?
C18 C19 1.414(7) . ?
C19 C20 1.384(7) . ?
C19 C28 1.394(7) . ?
C20 C21 1.395(7) . ?
C20 H20 0.9300 . ?
C21 C26 1.380(7) . ?
C21 C22 1.393(7) . ?
C22 C23 1.398(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.404(7) . ?
C27 C28 1.386(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 F5 1.261(5) . ?
C29 F4 1.278(5) . ?
C29 F6 1.284(5) . ?
C29 C30 1.501(6) . ?
C30 O3 1.244(6) . ?
C30 C31 1.444(6) . ?
C31 C32 1.386(7) . ?
C31 H31 0.9300 . ?
C32 O4 1.224(6) . ?
C32 C33 1.499(6) . ?
C33 C42 1.387(7) . ?
C33 C34 1.393(7) . ?
C34 C35 1.404(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.394(7) . ?
C35 H35 0.9300 . ?
C36 C41 1.385(7) . ?
C36 C37 1.389(7) . ?
C37 C38 1.392(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.395(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.398(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.396(6) . ?
C42 H42 0.9300 . ?
C43 F8 1.263(6) . ?
C43 F9 1.265(6) . ?
C43 F7 1.282(6) . ?
C43 C44 1.541(7) . ?
C44 O5 1.227(6) . ?
C44 C45 1.305(7) . ?
C45 C46 1.423(7) . ?
C45 H45 0.9300 . ?
C46 O6 1.254(6) . ?
C46 C47 1.480(7) . ?
C47 C48 1.389(7) . ?
C47 C56 1.392(8) . ?
C48 C49 1.385(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(7) . ?
C49 C54 1.393(7) . ?
C50 C51 1.397(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.389(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.395(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.402(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.376(7) . ?
C55 C56 1.392(7) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
Dy1 O6 2.288(3) . ?
Dy1 O3 2.288(3) . ?
Dy1 O4 2.328(3) . ?
Dy1 O5 2.336(3) . ?
Dy1 O1 2.362(3) . ?
Dy1 O2 2.433(3) . ?
Dy1 N1 2.496(4) . ?
Dy1 N2 2.502(4) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(7) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C2 C1 C6 C5 -0.2(8) . . . . ?
C2 C1 C6 C7 179.9(4) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C4 C5 C6 C7 179.3(5) . . . . ?
C1 C6 C7 N1 -94.7(6) . . . . ?
C5 C6 C7 N1 85.4(6) . . . . ?
C1 C6 C7 C8 157.3(5) . . . . ?
C5 C6 C7 C8 -22.6(7) . . . . ?
N1 C7 C8 N2 69.3(5) . . . . ?
C6 C7 C8 N2 -174.4(4) . . . . ?
N1 C7 C8 C9 -177.6(4) . . . . ?
C6 C7 C8 C9 -61.4(5) . . . . ?
N2 C8 C9 C14 -113.7(5) . . . . ?
C7 C8 C9 C14 129.4(5) . . . . ?
N2 C8 C9 C10 62.1(6) . . . . ?
C7 C8 C9 C10 -54.7(6) . . . . ?
C14 C9 C10 C11 0.0(7) . . . . ?
C8 C9 C10 C11 -175.8(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C10 C9 C14 C13 0.1(7) . . . . ?
C8 C9 C14 C13 175.9(4) . . . . ?
C12 C13 C14 C9 0.1(7) . . . . ?
F3 C15 C16 O1 -145.6(5) . . . . ?
F1 C15 C16 O1 79.6(6) . . . . ?
F2 C15 C16 O1 -38.7(6) . . . . ?
F3 C15 C16 C17 34.5(8) . . . . ?
F1 C15 C16 C17 -100.4(7) . . . . ?
F2 C15 C16 C17 141.3(5) . . . . ?
O1 C16 C17 C18 0.0(11) . . . . ?
C15 C16 C17 C18 180.0(5) . . . . ?
C16 C17 C18 O2 14.9(9) . . . . ?
C16 C17 C18 C19 -172.2(5) . . . . ?
O2 C18 C19 C20 167.4(5) . . . . ?
C17 C18 C19 C20 -5.6(8) . . . . ?
O2 C18 C19 C28 -18.8(7) . . . . ?
C17 C18 C19 C28 168.2(5) . . . . ?
C28 C19 C20 C21 0.1(7) . . . . ?
C18 C19 C20 C21 173.7(5) . . . . ?
C19 C20 C21 C26 -0.5(8) . . . . ?
C19 C20 C21 C22 -179.7(5) . . . . ?
C26 C21 C22 C23 0.4(8) . . . . ?
C20 C21 C22 C23 179.6(5) . . . . ?
C21 C22 C23 C24 0.0(8) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C22 C21 C26 C25 -1.0(8) . . . . ?
C20 C21 C26 C25 179.8(5) . . . . ?
C22 C21 C26 C27 179.7(5) . . . . ?
C20 C21 C26 C27 0.5(8) . . . . ?
C24 C25 C26 C21 1.3(8) . . . . ?
C24 C25 C26 C27 -179.5(5) . . . . ?
C21 C26 C27 C28 -0.2(8) . . . . ?
C25 C26 C27 C28 -179.5(5) . . . . ?
C26 C27 C28 C19 -0.2(8) . . . . ?
C20 C19 C28 C27 0.2(7) . . . . ?
C18 C19 C28 C27 -173.9(5) . . . . ?
F5 C29 C30 O3 62.7(5) . . . . ?
F4 C29 C30 O3 -54.1(5) . . . . ?
F6 C29 C30 O3 179.6(4) . . . . ?
F5 C29 C30 C31 -113.9(4) . . . . ?
F4 C29 C30 C31 129.2(4) . . . . ?
F6 C29 C30 C31 2.9(6) . . . . ?
O3 C30 C31 C32 -1.1(7) . . . . ?
C29 C30 C31 C32 175.0(4) . . . . ?
C30 C31 C32 O4 6.0(8) . . . . ?
C30 C31 C32 C33 179.7(4) . . . . ?
O4 C32 C33 C42 -11.3(7) . . . . ?
C31 C32 C33 C42 174.5(5) . . . . ?
O4 C32 C33 C34 172.3(5) . . . . ?
C31 C32 C33 C34 -2.0(7) . . . . ?
C42 C33 C34 C35 -0.4(8) . . . . ?
C32 C33 C34 C35 175.9(5) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C34 C35 C36 C41 -0.1(8) . . . . ?
C34 C35 C36 C37 179.6(5) . . . . ?
C41 C36 C37 C38 -0.7(8) . . . . ?
C35 C36 C37 C38 179.6(5) . . . . ?
C36 C37 C38 C39 0.9(7) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
C38 C39 C40 C41 0.6(7) . . . . ?
C39 C40 C41 C36 -0.4(7) . . . . ?
C39 C40 C41 C42 -179.9(5) . . . . ?
C37 C36 C41 C40 0.4(7) . . . . ?
C35 C36 C41 C40 -179.9(5) . . . . ?
C37 C36 C41 C42 179.9(5) . . . . ?
C35 C36 C41 C42 -0.3(8) . . . . ?
C34 C33 C42 C41 0.0(8) . . . . ?
C32 C33 C42 C41 -176.6(4) . . . . ?
C40 C41 C42 C33 179.9(5) . . . . ?
C36 C41 C42 C33 0.4(7) . . . . ?
F8 C43 C44 O5 -161.2(4) . . . . ?
F9 C43 C44 O5 -47.3(6) . . . . ?
F7 C43 C44 O5 70.8(5) . . . . ?
F8 C43 C44 C45 13.8(7) . . . . ?
F9 C43 C44 C45 127.7(5) . . . . ?
F7 C43 C44 C45 -114.3(5) . . . . ?
O5 C44 C45 C46 -8.8(10) . . . . ?
C43 C44 C45 C46 177.9(5) . . . . ?
C44 C45 C46 O6 5.5(8) . . . . ?
C44 C45 C46 C47 -178.4(5) . . . . ?
O6 C46 C47 C48 25.9(7) . . . . ?
C45 C46 C47 C48 -150.2(5) . . . . ?
O6 C46 C47 C56 -146.7(5) . . . . ?
C45 C46 C47 C56 37.2(7) . . . . ?
C56 C47 C48 C49 -1.9(7) . . . . ?
C46 C47 C48 C49 -174.6(4) . . . . ?
C47 C48 C49 C50 -179.7(5) . . . . ?
C47 C48 C49 C54 1.5(7) . . . . ?
C48 C49 C50 C51 -179.8(5) . . . . ?
C54 C49 C50 C51 -1.0(7) . . . . ?
C49 C50 C51 C52 1.1(7) . . . . ?
C50 C51 C52 C53 -0.3(7) . . . . ?
C51 C52 C53 C54 -0.8(8) . . . . ?
C50 C49 C54 C55 -179.0(5) . . . . ?
C48 C49 C54 C55 -0.2(7) . . . . ?
C50 C49 C54 C53 0.0(7) . . . . ?
C48 C49 C54 C53 178.8(5) . . . . ?
C52 C53 C54 C55 179.9(5) . . . . ?
C52 C53 C54 C49 0.9(8) . . . . ?
C49 C54 C55 C56 -0.7(8) . . . . ?
C53 C54 C55 C56 -179.7(5) . . . . ?
C54 C55 C56 C47 0.3(7) . . . . ?
C48 C47 C56 C55 1.0(7) . . . . ?
C46 C47 C56 C55 173.5(5) . . . . ?
C6 C7 N1 Dy1 -167.5(3) . . . . ?
C8 C7 N1 Dy1 -49.9(4) . . . . ?
O6 Dy1 N1 C7 -30.4(4) . . . . ?
O3 Dy1 N1 C7 -150.2(3) . . . . ?
O4 Dy1 N1 C7 -177.2(3) . . . . ?
O5 Dy1 N1 C7 -63.8(3) . . . . ?
O1 Dy1 N1 C7 121.5(3) . . . . ?
O2 Dy1 N1 C7 73.5(3) . . . . ?
N2 Dy1 N1 C7 19.5(3) . . . . ?
C7 C8 N2 Dy1 -56.0(5) . . . . ?
C9 C8 N2 Dy1 -167.3(3) . . . . ?
O6 Dy1 N2 C8 165.4(3) . . . . ?
O3 Dy1 N2 C8 32.0(4) . . . . ?
O4 Dy1 N2 C8 -139.5(3) . . . . ?
O5 Dy1 N2 C8 93.7(3) . . . . ?
O1 Dy1 N2 C8 -49.3(3) . . . . ?
O2 Dy1 N2 C8 -117.3(3) . . . . ?
N1 Dy1 N2 C8 17.7(3) . . . . ?
C17 C16 O1 Dy1 17.5(10) . . . . ?
C15 C16 O1 Dy1 -162.5(3) . . . . ?
O6 Dy1 O1 C16 -20.4(5) . . . . ?
O3 Dy1 O1 C16 122.8(4) . . . . ?
O4 Dy1 O1 C16 50.2(4) . . . . ?
O5 Dy1 O1 C16 -174.1(4) . . . . ?
O2 Dy1 O1 C16 -27.7(4) . . . . ?
N1 Dy1 O1 C16 -165.8(5) . . . . ?
N2 Dy1 O1 C16 -100.2(4) . . . . ?
C17 C18 O2 Dy1 -47.0(7) . . . . ?
C19 C18 O2 Dy1 139.8(4) . . . . ?
O6 Dy1 O2 C18 -131.1(4) . . . . ?
O3 Dy1 O2 C18 -3.7(5) . . . . ?
O4 Dy1 O2 C18 -47.0(4) . . . . ?
O5 Dy1 O2 C18 -166.3(4) . . . . ?
O1 Dy1 O2 C18 44.6(4) . . . . ?
N1 Dy1 O2 C18 92.7(4) . . . . ?
N2 Dy1 O2 C18 144.0(4) . . . . ?
C31 C30 O3 Dy1 -14.3(7) . . . . ?
C29 C30 O3 Dy1 169.5(3) . . . . ?
O6 Dy1 O3 C30 81.3(4) . . . . ?
O4 Dy1 O3 C30 15.8(4) . . . . ?
O5 Dy1 O3 C30 139.6(4) . . . . ?
O1 Dy1 O3 C30 -74.0(4) . . . . ?
O2 Dy1 O3 C30 -28.9(5) . . . . ?
N1 Dy1 O3 C30 -145.6(4) . . . . ?
N2 Dy1 O3 C30 -159.8(4) . . . . ?
C31 C32 O4 Dy1 4.5(8) . . . . ?
C33 C32 O4 Dy1 -169.3(3) . . . . ?
O6 Dy1 O4 C32 -142.8(5) . . . . ?
O3 Dy1 O4 C32 -11.8(5) . . . . ?
O5 Dy1 O4 C32 -80.6(5) . . . . ?
O1 Dy1 O4 C32 70.3(5) . . . . ?
O2 Dy1 O4 C32 140.2(5) . . . . ?
N1 Dy1 O4 C32 14.7(6) . . . . ?
N2 Dy1 O4 C32 162.1(5) . . . . ?
C45 C44 O5 Dy1 17.8(9) . . . . ?
C43 C44 O5 Dy1 -168.7(3) . . . . ?
O6 Dy1 O5 C44 -14.8(4) . . . . ?
O3 Dy1 O5 C44 -147.1(4) . . . . ?
O4 Dy1 O5 C44 -82.8(4) . . . . ?
O1 Dy1 O5 C44 149.6(4) . . . . ?
O2 Dy1 O5 C44 21.5(5) . . . . ?
N1 Dy1 O5 C44 141.4(4) . . . . ?
N2 Dy1 O5 C44 70.4(4) . . . . ?
C45 C46 O6 Dy1 -15.8(8) . . . . ?
C47 C46 O6 Dy1 168.0(3) . . . . ?
O3 Dy1 O6 C46 79.9(6) . . . . ?
O4 Dy1 O6 C46 141.3(6) . . . . ?
O5 Dy1 O6 C46 16.9(5) . . . . ?
O1 Dy1 O6 C46 -146.3(5) . . . . ?
O2 Dy1 O6 C46 -139.2(6) . . . . ?
N1 Dy1 O6 C46 -16.9(6) . . . . ?
N2 Dy1 O6 C46 -62.9(5) . . . . ?
