#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314655.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_4314655
loop_
_publ_author_name
'Ying Wang'
'Xi-Li Li'
'Tian-Wei Wang'
'You Song'
'Xiao-Zeng You'
_publ_section_title
;
 Slow Relaxation Processes and Single-Ion Magnetic Behaviors in
 Dysprosium-Containing Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              969
_journal_page_last               976
_journal_paper_doi               10.1021/ic901720a
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C41 H30 Dy F9 N2 O6 S3'
_chemical_formula_sum            'C41 H30 Dy F9 N2 O6 S3'
_chemical_formula_weight         1076.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 113.902(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1909(19)
_cell_length_b                   19.015(4)
_cell_length_c                   12.082(2)
_cell_measurement_reflns_used    783
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.15
_cell_volume                     2140.5(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9777
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         6289
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0474
_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)+(0.05P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                5288
_reflns_number_total             6289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901720a_si_002_8.cif
_cod_data_source_block           Nononuclear
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2140.4(7)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               4314655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 1.4673(10) 0.0149(5) 0.5996(9) 0.039(2) Uani 1 1 d . . .
C2 C 1.5753(9) 0.0685(4) 0.6077(8) 0.0371(19) Uani 1 1 d . . .
C3 C 1.7237(10) 0.0631(6) 0.6589(8) 0.047(2) Uani 1 1 d . . .
H3 H 1.7762 0.0230 0.6948 0.056 Uiso 1 1 calc R . .
C4 C 1.7818(13) 0.1294(6) 0.6471(10) 0.054(3) Uani 1 1 d . . .
H4 H 1.8797 0.1390 0.6798 0.064 Uiso 1 1 calc R . .
C5 C 1.6759(11) 0.1790(6) 0.5808(9) 0.053(3) Uani 1 1 d . . .
H5 H 1.6968 0.2239 0.5619 0.064 Uiso 1 1 calc R . .
C6 C 1.5145(9) -0.0470(5) 0.6774(8) 0.047(3) Uani 1 1 d . . .
H6 H 1.6059 -0.0478 0.7395 0.057 Uiso 1 1 calc R . .
C7 C 1.4298(9) -0.1013(5) 0.6609(10) 0.052(2) Uani 1 1 d . . .
C8 C 1.4918(10) -0.1675(5) 0.7416(9) 0.045(2) Uani 1 1 d . . .
C9 C 0.9932(10) 0.0012(5) 0.2078(9) 0.042(2) Uani 1 1 d . . .
C10 C 0.936(6) 0.058(3) 0.109(5) 0.052(12) Uani 0.516(17) 1 d P A 1
C11 C 0.819(8) 0.061(3) -0.020(6) 0.037(16) Uani 0.516(17) 1 d P A 1
H11 H 0.7584 0.0266 -0.0683 0.045 Uiso 0.516(17) 1 calc PR A 1
C12 C 0.834(5) 0.133(2) -0.041(4) 0.047(10) Uani 0.516(17) 1 d P A 1
H12 H 0.7716 0.1519 -0.1148 0.056 Uiso 0.516(17) 1 calc PR A 1
C13 C 0.940(6) 0.179(3) 0.043(6) 0.054(9) Uani 0.516(17) 1 d P A 1
H13 H 0.9555 0.2258 0.0273 0.065 Uiso 0.516(17) 1 calc PR A 1
C14 C 0.9365(10) -0.0663(5) 0.1763(8) 0.040(2) Uani 1 1 d . A .
H14 H 0.8686 -0.0734 0.0977 0.047 Uiso 1 1 calc R . .
C15 C 0.9729(9) -0.1210(5) 0.2509(9) 0.043(2) Uani 1 1 d . . .
C16 C 0.9164(12) -0.1940(6) 0.2011(9) 0.056(3) Uani 1 1 d . A .
C17 C 1.1942(10) 0.0296(5) 0.7925(9) 0.045(2) Uani 1 1 d . . .
C18 C 1.2655(10) 0.0838(5) 0.8769(8) 0.046(2) Uani 1 1 d . . .
C19 C 1.2287(11) 0.1110(5) 0.9686(8) 0.052(2) Uani 1 1 d . . .
H19 H 1.1462 0.0992 0.9796 0.063 Uiso 1 1 calc R . .
C20 C 1.3349(13) 0.1590(5) 1.0423(9) 0.056(3) Uani 1 1 d . . .
H20 H 1.3343 0.1801 1.1115 0.067 Uiso 1 1 calc R . .
C21 C 1.4334(11) 0.1699(6) 1.0012(8) 0.052(3) Uani 1 1 d . . .
H21 H 1.5064 0.2028 1.0355 0.062 Uiso 1 1 calc R . .
C22 C 1.0945(11) -0.0142(5) 0.8072(10) 0.055(3) Uani 1 1 d . . .
H22 H 1.0694 -0.0050 0.8717 0.066 Uiso 1 1 calc R . .
C23 C 1.0306(8) -0.0693(4) 0.7354(8) 0.0335(18) Uani 1 1 d . . .
C24 C 0.9400(10) -0.1213(5) 0.7701(8) 0.040(2) Uani 1 1 d . . .
C25 C 1.1226(12) 0.1512(6) 0.5200(9) 0.054(2) Uani 1 1 d . . .
H25 H 1.2186 0.1420 0.5681 0.065 Uiso 1 1 calc R . .
C26 C 1.0731(10) 0.2206(5) 0.4823(9) 0.043(2) Uani 1 1 d . . .
H26 H 1.1395 0.2571 0.5044 0.052 Uiso 1 1 calc R . .
C27 C 0.9364(11) 0.2355(6) 0.4171(9) 0.052(2) Uani 1 1 d . . .
H27 H 0.9076 0.2818 0.3959 0.062 Uiso 1 1 calc R . .
C28 C 0.8369(10) 0.1815(5) 0.3809(8) 0.041(2) Uani 1 1 d . . .
H28 H 0.7398 0.1902 0.3360 0.049 Uiso 1 1 calc R . .
C29 C 0.8892(10) 0.1128(4) 0.4152(8) 0.042(2) Uani 1 1 d . . .
C30 C 0.7851(10) 0.0520(5) 0.3837(8) 0.037(2) Uani 1 1 d . . .
C31 C 0.6396(10) 0.0548(5) 0.3237(8) 0.042(2) Uani 1 1 d . . .
H31 H 0.5968 0.0978 0.2930 0.051 Uiso 1 1 calc R . .
C32 C 0.5546(11) -0.0028(5) 0.3068(11) 0.046(3) Uani 1 1 d . . .
C33 C 0.6204(11) -0.0664(5) 0.3348(10) 0.042(2) Uani 1 1 d . . .
C34 C 0.7702(11) -0.0674(6) 0.3926(9) 0.047(2) Uani 1 1 d . . .
H34 H 0.8159 -0.1106 0.4159 0.056 Uiso 1 1 calc R . .
C35 C 0.3943(9) 0.0008(5) 0.2373(9) 0.042(2) Uani 1 1 d . . .
H35A H 0.3519 0.0281 0.2823 0.050 Uiso 1 1 calc R . .
H35B H 0.3714 0.0236 0.1599 0.050 Uiso 1 1 calc R . .
C36 C 0.3356(11) -0.0710(5) 0.2182(10) 0.047(3) Uani 1 1 d . . .
H36 H 0.2309 -0.0728 0.1752 0.056 Uiso 1 1 calc R . .
C37 C 0.5278(12) -0.1285(6) 0.3060(11) 0.061(3) Uani 1 1 d . . .
H37 H 0.5753 -0.1741 0.3321 0.073 Uiso 1 1 calc R . .
C38 C 0.4154(11) -0.1229(6) 0.1691(9) 0.052(2) Uani 1 1 d . . .
C39 C 0.3941(11) -0.1132(6) 0.3365(10) 0.056(3) Uani 1 1 d . . .
H39A H 0.3380 -0.1545 0.3360 0.068 Uiso 1 1 calc R . .
H39B H 0.4155 -0.0852 0.4088 0.068 Uiso 1 1 calc R . .
C40 C 0.4707(11) -0.0958(6) 0.0745(10) 0.055(3) Uani 1 1 d . . .
H40A H 0.5224 -0.1327 0.0553 0.082 Uiso 1 1 calc R . .
H40B H 0.5332 -0.0563 0.1073 0.082 Uiso 1 1 calc R . .
H40C H 0.3907 -0.0816 0.0023 0.082 Uiso 1 1 calc R . .
C41 C 0.3411(11) -0.1927(6) 0.1232(9) 0.059(3) Uani 1 1 d . . .
H41A H 0.2487 -0.1845 0.0590 0.088 Uiso 1 1 calc R . .
H41B H 0.3295 -0.2172 0.1881 0.088 Uiso 1 1 calc R . .
H41C H 0.3983 -0.2207 0.0934 0.088 Uiso 1 1 calc R . .
C10' C 0.970(6) 0.058(3) 0.137(5) 0.045(11) Uani 0.484(17) 1 d P A 2
C11' C 1.013(14) 0.142(6) 0.157(11) 0.05(3) Uani 0.484(17) 1 d P A 2
H11A H 1.0766 0.1671 0.2219 0.064 Uiso 0.484(17) 1 calc PR A 2
C12' C 0.905(6) 0.163(3) 0.023(6) 0.050(10) Uani 0.484(17) 1 d P A 2
H12A H 0.8992 0.2098 -0.0021 0.059 Uiso 0.484(17) 1 calc PR A 2
C13' C 0.814(6) 0.108(3) -0.065(6) 0.056(11) Uani 0.484(17) 1 d P A 2
H13A H 0.7569 0.1166 -0.1456 0.067 Uiso 0.484(17) 1 calc PR A 2
F1 F 1.6162(7) -0.1562(3) 0.8289(6) 0.0692(18) Uani 1 1 d . . .
F2 F 1.5055(6) -0.2177(3) 0.6781(6) 0.0606(15) Uani 1 1 d . . .
F3 F 1.4084(7) -0.1900(3) 0.7930(5) 0.0589(15) Uani 1 1 d . . .
F4 F 1.0078(7) -0.1824(3) 0.8010(6) 0.0644(16) Uani 1 1 d . . .
F5 F 0.9118(7) -0.1018(3) 0.8614(6) 0.0642(17) Uani 1 1 d . . .
F6 F 0.8193(6) -0.1389(4) 0.6811(6) 0.0592(16) Uani 1 1 d . . .
F7 F 1.0103(7) -0.2398(3) 0.2396(6) 0.0695(18) Uani 1 1 d . . .
F8 F 0.8503(7) -0.1978(3) 0.0835(6) 0.0659(17) Uani 1 1 d . . .
F9 F 0.8245(7) -0.2184(3) 0.2422(6) 0.0623(16) Uani 1 1 d . . .
Dy1 Dy 1.12124(4) -0.02674(2) 0.50601(3) 0.03340(10) Uani 1 1 d . . .
N1 N 1.0243(8) 0.0994(4) 0.4829(7) 0.0469(18) Uani 1 1 d . A .
N2 N 0.8485(8) -0.0114(4) 0.4154(7) 0.044(2) Uani 1 1 d . A .
O1 O 1.3374(6) 0.0249(3) 0.5258(6) 0.0395(13) Uani 1 1 d . A .
O2 O 1.2997(7) -0.1119(3) 0.5949(6) 0.0490(16) Uani 1 1 d . A .
O3 O 1.0825(7) 0.0170(4) 0.3133(6) 0.0501(16) Uani 1 1 d . A .
O4 O 1.0412(7) -0.1218(3) 0.3659(6) 0.0371(13) Uani 1 1 d . A .
O5 O 1.2240(7) 0.0280(4) 0.6988(6) 0.0478(16) Uani 1 1 d . A .
O6 O 1.0351(7) -0.0861(3) 0.6359(6) 0.0460(15) Uani 1 1 d . A .
S1 S 1.5126(3) 0.14904(14) 0.5409(3) 0.0528(6) Uani 1 1 d . . .
S2 S 1.027(4) 0.1375(15) 0.168(3) 0.048(4) Uani 0.516(17) 1 d P A 1
S3 S 1.4181(3) 0.11945(13) 0.8797(2) 0.0464(6) Uani 1 1 d . . .
S2' S 0.823(3) 0.0414(11) -0.010(2) 0.043(4) Uani 0.484(17) 1 d P A 2
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'
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'
F F 0.0171 0.0103 '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'
Dy Dy -0.1892 4.4098 '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
O1 C1 C6 123.2(8) . . ?
O1 C1 C2 118.6(9) . . ?
C6 C1 C2 118.2(8) . . ?
C3 C2 C1 128.9(9) . . ?
C3 C2 S1 113.9(7) . . ?
C1 C2 S1 117.2(7) . . ?
C2 C3 C4 108.2(10) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
C5 C4 C3 113.2(10) . . ?
C5 C4 H4 123.4 . . ?
C3 C4 H4 123.4 . . ?
C4 C5 S1 112.7(8) . . ?
C4 C5 H5 123.6 . . ?
S1 C5 H5 123.6 . . ?
C7 C6 C1 120.9(8) . . ?
C7 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
O2 C7 C6 133.2(9) . . ?
O2 C7 C8 108.9(8) . . ?
C6 C7 C8 117.8(8) . . ?
F2 C8 F1 107.7(9) . . ?
F2 C8 F3 106.9(8) . . ?
F1 C8 F3 106.1(8) . . ?
F2 C8 C7 110.2(8) . . ?
F1 C8 C7 113.0(7) . . ?
F3 C8 C7 112.6(8) . . ?
O3 C9 C10' 109(3) . . ?
O3 C9 C14 122.8(9) . . ?
C10' C9 C14 128(2) . . ?
O3 C9 C10 121(2) . . ?
C14 C9 C10 117(2) . . ?
C11 C10 C9 136(5) . . ?
C11 C10 S2 116(5) . . ?
C9 C10 S2 108(3) . . ?
C12 C11 C10 98(5) . . ?
C12 C11 H11 131.2 . . ?
C10 C11 H11 131.2 . . ?
C11 C12 C13 124(6) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C12 C13 S2 109(4) . . ?
C12 C13 H13 125.4 . . ?
S2 C13 H13 125.4 . . ?
C15 C14 C9 124.4(8) . . ?
C15 C14 H14 117.8 . . ?
C9 C14 H14 117.8 . . ?
O4 C15 C14 128.8(9) . . ?
O4 C15 C16 111.7(8) . . ?
C14 C15 C16 119.1(9) . . ?
F7 C16 F8 110.5(9) . . ?
F7 C16 F9 99.9(9) . . ?
F8 C16 F9 105.1(9) . . ?
F7 C16 C15 112.4(9) . . ?
F8 C16 C15 115.2(10) . . ?
F9 C16 C15 112.6(8) . . ?
O5 C17 C22 123.2(9) . . ?
O5 C17 C18 114.4(8) . . ?
C22 C17 C18 122.2(9) . . ?
C19 C18 C17 127.5(9) . . ?
C19 C18 S3 112.0(7) . . ?
C17 C18 S3 120.3(8) . . ?
C18 C19 C20 110.6(10) . . ?
C18 C19 H19 124.7 . . ?
C20 C19 H19 124.7 . . ?
C21 C20 C19 111.9(10) . . ?
C21 C20 H20 124.0 . . ?
C19 C20 H20 124.0 . . ?
C20 C21 S3 114.9(8) . . ?
C20 C21 H21 122.5 . . ?
S3 C21 H21 122.5 . . ?
C23 C22 C17 125.1(10) . . ?
C23 C22 H22 117.5 . . ?
C17 C22 H22 117.5 . . ?
O6 C23 C22 128.0(8) . . ?
O6 C23 C24 111.0(8) . . ?
C22 C23 C24 121.0(9) . . ?
F5 C24 F6 108.2(7) . . ?
F5 C24 F4 106.2(7) . . ?
F6 C24 F4 102.6(8) . . ?
F5 C24 C23 114.5(8) . . ?
F6 C24 C23 114.4(7) . . ?
F4 C24 C23 109.9(7) . . ?
N1 C25 C26 117.0(10) . . ?
N1 C25 H25 121.5 . . ?
C26 C25 H25 121.5 . . ?
C27 C26 C25 122.8(9) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 C28 119.2(10) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 117.0(9) . . ?
C27 C28 H28 121.5 . . ?
C29 C28 H28 121.5 . . ?
N1 C29 C28 122.7(9) . . ?
N1 C29 C30 117.5(8) . . ?
C28 C29 C30 119.5(8) . . ?
N2 C30 C31 118.7(10) . . ?
N2 C30 C29 113.9(8) . . ?
C31 C30 C29 127.3(8) . . ?
C32 C31 C30 122.6(9) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C31 C32 C33 117.4(8) . . ?
C31 C32 C35 122.0(8) . . ?
C33 C32 C35 119.6(8) . . ?
C32 C33 C34 117.7(9) . . ?
C32 C33 C37 117.0(7) . . ?
C34 C33 C37 125.3(9) . . ?
N2 C34 C33 123.4(9) . . ?
N2 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
C36 C35 C32 109.1(7) . . ?
C36 C35 H35A 109.9 . . ?
C32 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C32 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36 C39 111.1(9) . . ?
C35 C36 C38 114.2(7) . . ?
C39 C36 C38 87.5(8) . . ?
C35 C36 H36 113.8 . . ?
C39 C36 H36 113.8 . . ?
C38 C36 H36 113.8 . . ?
C33 C37 C39 109.3(9) . . ?
C33 C37 C38 108.5(9) . . ?
C39 C37 C38 84.5(7) . . ?
C33 C37 H37 116.7 . . ?
C39 C37 H37 116.7 . . ?
C38 C37 H37 116.7 . . ?
C41 C38 C36 116.0(8) . . ?
C41 C38 C40 107.3(8) . . ?
C36 C38 C40 118.4(9) . . ?
C41 C38 C37 111.3(9) . . ?
C36 C38 C37 85.0(7) . . ?
C40 C38 C37 117.7(9) . . ?
C36 C39 C37 85.7(8) . . ?
C36 C39 H39A 114.4 . . ?
C37 C39 H39A 114.4 . . ?
C36 C39 H39B 114.4 . . ?
C37 C39 H39B 114.4 . . ?
H39A C39 H39B 111.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C9 C10' C11' 136(6) . . ?
C9 C10' S2' 111(3) . . ?
C11' C10' S2' 112(6) . . ?
C12' C11' C10' 94(7) . . ?
C12' C11' H11A 133.0 . . ?
C10' C11' H11A 133.0 . . ?
C13' C12' C11' 120(6) . . ?
C13' C12' H12A 120.0 . . ?
C11' C12' H12A 120.0 . . ?
S2' C13' C12' 113(5) . . ?
S2' C13' H13A 123.4 . . ?
C12' C13' H13A 123.4 . . ?
O1 Dy1 O2 73.7(2) . . ?
O1 Dy1 O3 74.0(2) . . ?
O2 Dy1 O3 119.1(2) . . ?
O1 Dy1 O6 136.0(2) . . ?
O2 Dy1 O6 78.1(2) . . ?
O3 Dy1 O6 149.9(2) . . ?
O1 Dy1 O5 72.1(2) . . ?
O2 Dy1 O5 84.3(3) . . ?
O3 Dy1 O5 130.4(2) . . ?
O6 Dy1 O5 72.1(2) . . ?
O1 Dy1 O4 115.4(2) . . ?
O2 Dy1 O4 77.3(2) . . ?
O3 Dy1 O4 72.1(2) . . ?
O6 Dy1 O4 89.8(2) . . ?
O5 Dy1 O4 156.6(2) . . ?
O1 Dy1 N2 144.3(2) . . ?
O2 Dy1 N2 141.4(2) . . ?
O3 Dy1 N2 79.5(2) . . ?
O6 Dy1 N2 73.0(2) . . ?
O5 Dy1 N2 109.9(2) . . ?
O4 Dy1 N2 77.5(2) . . ?
O1 Dy1 N1 85.6(2) . . ?
O2 Dy1 N1 152.7(3) . . ?
O3 Dy1 N1 70.1(2) . . ?
O6 Dy1 N1 106.7(2) . . ?
O5 Dy1 N1 72.2(3) . . ?
O4 Dy1 N1 128.8(2) . . ?
N2 Dy1 N1 62.8(2) . . ?
C29 N1 C25 121.2(9) . . ?
C29 N1 Dy1 120.7(6) . . ?
C25 N1 Dy1 116.5(6) . . ?
C34 N2 C30 119.5(8) . . ?
C34 N2 Dy1 117.8(6) . . ?
C30 N2 Dy1 122.5(6) . . ?
C1 O1 Dy1 132.7(5) . . ?
C7 O2 Dy1 127.1(6) . . ?
C9 O3 Dy1 132.6(7) . . ?
C15 O4 Dy1 130.0(5) . . ?
C17 O5 Dy1 135.0(6) . . ?
C23 O6 Dy1 132.5(5) . . ?
C5 S1 C2 91.8(5) . . ?
C13 S2 C10 93(3) . . ?
C18 S3 C21 90.3(5) . . ?
C13' S2' C10' 100(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 O1 1.275(12) . ?
C1 C6 1.461(13) . ?
C1 C2 1.474(11) . ?
C2 C3 1.386(13) . ?
C2 S1 1.728(10) . ?
C3 C4 1.425(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(16) . ?
C4 H4 0.9300 . ?
C5 S1 1.636(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.309(12) . ?
C6 H6 0.9300 . ?
C7 O2 1.255(11) . ?
C7 C8 1.559(13) . ?
C8 F2 1.268(11) . ?
C8 F1 1.297(11) . ?
C8 F3 1.311(10) . ?
C9 O3 1.266(11) . ?
C9 C10' 1.33(5) . ?
C9 C14 1.396(12) . ?
C9 C10 1.53(6) . ?
C10 C11 1.53(8) . ?
C10 S2 1.77(6) . ?
C11 C12 1.42(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.44(4) . ?
C12 H12 0.9300 . ?
C13 S2 1.62(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.328(14) . ?
C14 H14 0.9300 . ?
C15 O4 1.277(11) . ?
C15 C16 1.529(14) . ?
C16 F7 1.237(12) . ?
C16 F8 1.304(12) . ?
C16 F9 1.310(12) . ?
C17 O5 1.286(11) . ?
C17 C22 1.380(13) . ?
C17 C18 1.424(13) . ?
C18 C19 1.406(14) . ?
C18 S3 1.684(9) . ?
C19 C20 1.420(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.304(15) . ?
C20 H20 0.9300 . ?
C21 S3 1.708(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.348(13) . ?
C22 H22 0.9300 . ?
C23 O6 1.262(11) . ?
C23 C24 1.523(10) . ?
C24 F5 1.301(10) . ?
C24 F6 1.307(11) . ?
C24 F4 1.325(11) . ?
C25 N1 1.346(12) . ?
C25 C26 1.420(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.324(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.409(12) . ?
C28 H28 0.9300 . ?
C29 N1 1.310(12) . ?
C29 C30 1.510(13) . ?
C30 N2 1.346(10) . ?
C30 C31 1.363(13) . ?
C31 C32 1.359(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.359(12) . ?
C32 C35 1.505(13) . ?
C33 C34 1.398(14) . ?
C33 C37 1.463(16) . ?
C34 N2 1.292(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.469(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C39 1.534(16) . ?
C36 C38 1.542(12) . ?
C36 H36 0.9800 . ?
C37 C39 1.576(13) . ?
C37 C38 1.588(16) . ?
C37 H37 0.9800 . ?
C38 C41 1.519(15) . ?
C38 C40 1.553(15) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C10' C11' 1.65(13) . ?
C10' S2' 1.83(6) . ?
C11' C12' 1.60(15) . ?
C11' H11A 0.9300 . ?
C12' C13' 1.52(5) . ?
C12' H12A 0.9300 . ?
C13' S2' 1.40(5) . ?
C13' H13A 0.9300 . ?
Dy1 O1 2.334(6) . ?
Dy1 O2 2.346(6) . ?
Dy1 O3 2.350(6) . ?
Dy1 O6 2.372(6) . ?
Dy1 O5 2.372(6) . ?
Dy1 O4 2.383(6) . ?
Dy1 N2 2.558(7) . ?
Dy1 N1 2.566(8) . ?
