#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:48:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/96/4349629.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_4349629
loop_
_publ_author_name
'Tu, Hao-Ran'
'Sun, Wen-Bin'
'Li, Hong-Feng'
'Chen, Peng'
'Tian, Yong-Mei'
'Zhang, Wan-Ying'
'Zhang, Yi-Quan'
'Yan, Peng-Fei'
_publ_section_title
;
 Complementation and joint contribution of appropriate intramolecular
 coupling and local ion symmetry to improve magnetic relaxation in a
 series of dinuclear Dy2 single-molecule magnets
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              499
_journal_paper_doi               10.1039/C6QI00508J
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C74 H58 Dy2 F12 O16, 2(H2 O)'
_chemical_formula_sum            'C74 H62 Dy2 F12 O18'
_chemical_formula_weight         1792.24
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-02-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.513(5)
_cell_angle_beta                 101.950(4)
_cell_angle_gamma                111.582(5)
_cell_formula_units_Z            1
_cell_length_a                   10.4693(5)
_cell_length_b                   14.2053(8)
_cell_length_c                   14.5234(7)
_cell_measurement_reflns_used    6553
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0951
_cell_measurement_theta_min      3.0198
_cell_volume                     1819.4(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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   88.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103   77.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   42.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103   19.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103  -57.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega    5.00   59.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0103   57.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   48.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000    0.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0132569000
_diffrn_orient_matrix_UB_12      0.0072574000
_diffrn_orient_matrix_UB_13      0.0519228000
_diffrn_orient_matrix_UB_21      -0.0215891000
_diffrn_orient_matrix_UB_22      -0.0567462000
_diffrn_orient_matrix_UB_23      -0.0131356000
_diffrn_orient_matrix_UB_31      0.0732423000
_diffrn_orient_matrix_UB_32      0.0095095000
_diffrn_orient_matrix_UB_33      0.0061760000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15001
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87950
_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_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8216
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0666P)²+3.1105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                7003
_reflns_number_total             8216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00508j4.cif
_cod_data_source_block           1
_cod_original_cell_volume        1819.40(16)
_cod_database_code               4349629
_reflns_odcompleteness_completeness 99.81
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 C26-C27
 1.35 with sigma of 0.01
 C27-C28
 1.35 with sigma of 0.01
 C28-C29
 1.35 with sigma of 0.01
 C29-C30
 1.35 with sigma of 0.01
 C30-C31
 1.35 with sigma of 0.01
 C31-C32
 1.35 with sigma of 0.01
 C32-C33
 1.35 with sigma of 0.01
 C33-C34
 1.35 with sigma of 0.01
 C34-C35
 1.35 with sigma of 0.01
 C26-C35
 1.35 with sigma of 0.01
 Dy1-H8
 2.865918 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Riding coordinates:
 O8(H8), O9(H9A,H9B)
4.b Me refined with riding coordinates:
 C37(H37A,H37B,H37C)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C35(H35), C36(H36)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_refinement_flags_posn
F1 F 0.6069(7) 0.5256(6) 0.2614(5) 0.129(2) Uani 1 d .
F2 F 0.6952(5) 0.6595(5) 0.3999(4) 0.1051(18) Uani 1 d .
F3 F 0.5167(7) 0.5136(6) 0.3786(6) 0.140(3) Uani 1 d .
F4 F 0.1934(10) 0.3707(8) 0.4019(5) 0.157(3) Uani 1 d .
F5 F 0.1437(10) 0.4938(6) 0.4737(4) 0.143(3) Uani 1 d .
F6 F -0.0024(10) 0.3362(7) 0.4314(5) 0.166(3) Uani 1 d .
O1 O -0.1345(5) 0.6649(3) -0.0679(3) 0.0506(9) Uani 1 d .
O2 O -0.0119(4) 0.5843(3) 0.0466(3) 0.0359(7) Uani 1 d .
O3 O -0.0085(5) 0.6172(4) 0.2355(3) 0.0534(10) Uani 1 d .
O4 O 0.2654(4) 0.6997(3) 0.2328(4) 0.0576(11) Uani 1 d .
O5 O 0.3508(4) 0.5378(3) 0.2194(3) 0.0535(10) Uani 1 d .
O6 O -0.1234(4) 0.3788(3) 0.1016(3) 0.0472(9) Uani 1 d .
O7 O 0.1135(5) 0.4686(4) 0.2756(3) 0.0549(10) Uani 1 d .
O8 O 0.2858(4) 0.5837(4) 0.0455(3) 0.0574(11) Uani 1 d D
H8 H 0.2436 0.5935 -0.0054 0.086 Uiso 1 d DR
C1 C 0.3918(7) 0.7616(5) 0.2939(5) 0.0538(14) Uani 1 d .
C2 C -0.1278(6) 0.6980(4) 0.0313(5) 0.0446(12) Uani 1 d .
C3 C -0.1798(8) 0.7686(6) 0.0744(6) 0.0607(17) Uani 1 d .
H3 H -0.2193 0.8007 0.0362 0.073 Uiso 1 calc R
C4 C -0.1732(9) 0.7911(6) 0.1732(6) 0.073(2) Uani 1 d .
H4 H -0.2071 0.8397 0.2020 0.088 Uiso 1 calc R
C5 C -0.1175(8) 0.7436(6) 0.2310(6) 0.0666(18) Uani 1 d .
H5 H -0.1157 0.7583 0.2978 0.080 Uiso 1 calc R
C6 C -0.0638(6) 0.6728(5) 0.1876(5) 0.0476(13) Uani 1 d .
C7 C -0.2104(8) 0.7031(6) -0.1323(6) 0.0662(18) Uani 1 d .
H7A H -0.3075 0.6823 -0.1299 0.099 Uiso 1 calc GR
H7B H -0.2154 0.6711 -0.2010 0.099 Uiso 1 calc GR
H7C H -0.1588 0.7813 -0.1090 0.099 Uiso 1 calc GR
C8 C 0.5717(8) 0.5801(8) 0.3333(7) 0.078(2) Uani 1 d .
C9 C 0.4600(6) 0.6157(6) 0.2886(5) 0.0534(15) Uani 1 d .
C10 C 0.4914(7) 0.7223(6) 0.3270(5) 0.0644(18) Uani 1 d .
H10 H 0.5815 0.7715 0.3769 0.077 Uiso 1 calc R
C11 C -0.0634(5) 0.6515(4) 0.0880(4) 0.0376(10) Uani 1 d .
C12 C 0.4319(8) 0.8807(5) 0.3300(5) 0.0624(17) Uani 1 d .
C13 C 0.5762(11) 0.9613(7) 0.3865(7) 0.095(3) Uani 1 d .
H13 H 0.6506 0.9421 0.4055 0.115 Uiso 1 calc R
C14 C 0.0264(10) 0.6549(7) 0.3441(5) 0.079(2) Uani 1 d .
H14A H 0.0890 0.7322 0.3739 0.118 Uiso 1 calc GR
H14B H 0.0753 0.6177 0.3709 0.118 Uiso 1 calc GR
H14C H -0.0620 0.6399 0.3598 0.118 Uiso 1 calc GR
C15 C 0.4982(15) 1.1032(7) 0.3886(7) 0.096(3) Uani 1 d .
C16 C 0.6053(14) 1.0721(7) 0.4138(8) 0.118(4) Uani 1 d .
H16 H 0.7008 1.1259 0.4502 0.142 Uiso 1 calc R
C17 C 0.420(2) 1.2422(10) 0.3919(10) 0.139(6) Uani 1 d .
H17 H 0.4392 1.3153 0.4112 0.167 Uiso 1 calc R
C18 C 0.533(2) 1.2166(8) 0.4158(9) 0.138(6) Uani 1 d .
H18 H 0.6287 1.2708 0.4486 0.165 Uiso 1 calc R
C19 C 0.2491(15) 1.0566(8) 0.3125(9) 0.108(4) Uani 1 d .
H19 H 0.1524 1.0047 0.2770 0.129 Uiso 1 calc R
C20 C 0.3565(12) 1.0235(7) 0.3351(6) 0.081(2) Uani 1 d .
C21 C 0.3269(9) 0.9126(6) 0.3062(5) 0.0661(18) Uani 1 d .
H21 H 0.2314 0.8593 0.2693 0.079 Uiso 1 calc R
C22 C 0.0889(12) 0.3993(8) 0.4012(7) 0.081(2) Uani 1 d .
C23 C 0.0229(8) 0.3999(6) 0.2979(5) 0.0556(15) Uani 1 d .
C24 C -0.1170(8) 0.3279(6) 0.2423(6) 0.0663(18) Uani 1 d .
H24 H -0.1711 0.2823 0.2700 0.080 Uiso 1 calc R
C25 C -0.1852(7) 0.3189(5) 0.1430(5) 0.0546(15) Uani 1 d .
C26 C -0.3377(7) 0.2282(6) 0.0790(7) 0.075(2) Uani 1 d D
C27 C -0.3741(10) 0.1808(6) -0.0246(8) 0.108(4) Uani 1 d D
H27 H -0.2992 0.2108 -0.0486 0.130 Uiso 1 calc R
C28 C -0.5027(11) 0.0959(8) -0.1008(8) 0.121(4) Uani 1 d D
H28 H -0.5126 0.0679 -0.1689 0.145 Uiso 1 calc R
C29 C -0.6088(11) 0.0605(8) -0.0632(8) 0.099(3) Uani 1 d D
C30 C -0.7478(11) -0.0220(8) -0.1362(12) 0.164(7) Uani 1 d D
H30 H -0.7635 -0.0478 -0.2055 0.197 Uiso 1 calc R
C31 C -0.8527(13) -0.0591(9) -0.0983(11) 0.152(7) Uani 1 d D
H31 H -0.9454 -0.1135 -0.1409 0.183 Uiso 1 calc R
C32 C -0.8224(15) -0.0165(10) 0.0033(11) 0.162(7) Uani 1 d D
H32 H -0.9012 -0.0460 0.0241 0.195 Uiso 1 calc R
C33 C -0.6984(11) 0.0614(10) 0.0805(11) 0.130(5) Uani 1 d D
H33 H -0.6900 0.0829 0.1487 0.157 Uiso 1 calc R
C34 C -0.5902(8) 0.1032(6) 0.0464(8) 0.087(3) Uani 1 d D
C35 C -0.4479(8) 0.1876(7) 0.1142(9) 0.111(4) Uani 1 d D
H35 H -0.4313 0.2147 0.1836 0.133 Uiso 1 calc R
C36 C 0.2849(19) 1.1657(10) 0.3422(12) 0.135(5) Uani 1 d .
H36 H 0.2111 1.1864 0.3266 0.162 Uiso 1 calc R
C37 C 0.4169(9) 0.5879(9) 0.0343(8) 0.091(3) Uani 1 d .
H37A H 0.4416 0.6251 -0.0105 0.137 Uiso 1 calc R
H37B H 0.4061 0.5150 0.0062 0.137 Uiso 1 calc R
H37C H 0.4932 0.6267 0.0995 0.137 Uiso 1 calc R
Dy1 Dy 0.11850(2) 0.515514(18) 0.132540(18) 0.03765(10) Uani 1 d D
O9 O 0.9914(10) 0.9180(7) 0.5288(7) 0.152(4) Uani 1 d .
H9A H 0.9226 0.8855 0.5482 0.227 Uiso 1 d R
H9B H 1.0699 0.9568 0.5796 0.227 Uiso 1 d R
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'
O O 0.0106 0.0060 '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'
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
C2 O1 C7 116.0(5) . .
C2 O1 Dy1 114.2(3) . 2_565
C7 O1 Dy1 123.8(4) . 2_565
C11 O2 Dy1 125.6(3) . .
C11 O2 Dy1 117.5(3) . 2_565
Dy1 O2 Dy1 114.28(13) . 2_565
C6 O3 C14 116.0(5) . .
C6 O3 Dy1 114.0(3) . .
C14 O3 Dy1 125.0(4) . .
C1 O4 Dy1 139.8(4) . .
C9 O5 Dy1 133.5(4) . .
C25 O6 Dy1 138.3(4) . .
C23 O7 Dy1 136.4(4) . .
C37 O8 H8 105.9 . .
C37 O8 Dy1 140.4(4) . .
Dy1 O8 H8 111.3 . .
O4 C1 C10 122.5(6) . .
O4 C1 C12 115.6(6) . .
C10 C1 C12 121.8(6) . .
O1 C2 C3 125.3(5) . .
O1 C2 C11 113.4(5) . .
C3 C2 C11 121.3(6) . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.7(6) . .
C4 C3 H3 120.1 . .
C3 C4 H4 119.3 . .
C3 C4 C5 121.5(6) . .
C5 C4 H4 119.3 . .
C4 C5 H5 120.6 . .
C4 C5 C6 118.7(7) . .
C6 C5 H5 120.6 . .
O3 C6 C5 125.0(6) . .
O3 C6 C11 113.7(5) . .
C5 C6 C11 121.2(6) . .
O1 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
O1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
F1 C8 C9 111.5(7) . .
F2 C8 F1 105.8(7) . .
F2 C8 F3 106.8(8) . .
F2 C8 C9 115.2(7) . .
F3 C8 F1 106.8(9) . .
F3 C8 C9 110.3(7) . .
O5 C9 C8 112.1(6) . .
O5 C9 C10 129.7(6) . .
C10 C9 C8 118.3(6) . .
C1 C10 H10 118.9 . .
C9 C10 C1 122.1(6) . .
C9 C10 H10 118.9 . .
O2 C11 C2 121.2(5) . .
O2 C11 C6 121.3(5) . .
C6 C11 C2 117.4(5) . .
C13 C12 C1 122.2(8) . .
C21 C12 C1 119.1(6) . .
C21 C12 C13 118.7(7) . .
C12 C13 H13 120.8 . .
C12 C13 C16 118.4(10) . .
C16 C13 H13 120.8 . .
O3 C14 H14A 109.5 . .
O3 C14 H14B 109.5 . .
O3 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C18 120.6(12) . .
C16 C15 C20 118.9(8) . .
C20 C15 C18 120.5(13) . .
C13 C16 H16 118.9 . .
C15 C16 C13 122.3(10) . .
C15 C16 H16 118.9 . .
C18 C17 H17 119.3 . .
C36 C17 H17 119.3 . .
C36 C17 C18 121.4(12) . .
C15 C18 H18 121.2 . .
C17 C18 C15 117.6(14) . .
C17 C18 H18 121.2 . .
C20 C19 H19 120.0 . .
C36 C19 H19 120.0 . .
C36 C19 C20 120.1(13) . .
C15 C20 C19 118.0(9) . .
C15 C20 C21 119.1(10) . .
C19 C20 C21 122.8(10) . .
C12 C21 C20 122.6(8) . .
C12 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
F4 C22 C23 110.9(7) . .
F5 C22 F4 107.1(10) . .
F5 C22 C23 112.8(7) . .
F6 C22 F4 107.6(8) . .
F6 C22 F5 103.1(8) . .
F6 C22 C23 114.8(9) . .
O7 C23 C22 112.4(7) . .
O7 C23 C24 128.9(6) . .
C24 C23 C22 118.7(7) . .
C23 C24 H24 118.8 . .
C23 C24 C25 122.4(6) . .
C25 C24 H24 118.8 . .
O6 C25 C24 123.2(6) . .
O6 C25 C26 116.4(6) . .
C24 C25 C26 120.3(6) . .
C27 C26 C25 119.9(6) . .
C35 C26 C25 125.9(8) . .
C35 C26 C27 114.2(9) . .
C26 C27 H27 113.9 . .
C26 C27 C28 132.2(11) . .
C28 C27 H27 113.9 . .
C27 C28 H28 124.3 . .
C29 C28 C27 111.4(10) . .
C29 C28 H28 124.3 . .
C28 C29 C30 115.7(11) . .
C28 C29 C34 123.8(9) . .
C30 C29 C34 120.5(10) . .
C29 C30 H30 122.2 . .
C31 C30 C29 115.6(13) . .
C31 C30 H30 122.2 . .
C30 C31 H31 120.6 . .
C30 C31 C32 118.8(12) . .
C32 C31 H31 120.6 . .
C31 C32 H32 114.0 . .
C31 C32 C33 132.0(15) . .
C33 C32 H32 114.0 . .
C32 C33 H33 124.2 . .
C34 C33 C32 111.6(13) . .
C34 C33 H33 124.2 . .
C33 C34 C29 121.3(10) . .
C33 C34 C35 121.8(10) . .
C35 C34 C29 116.9(7) . .
C26 C35 C34 121.4(9) . .
C26 C35 H35 119.3 . .
C34 C35 H35 119.3 . .
C17 C36 C19 122.2(15) . .
C17 C36 H36 118.9 . .
C19 C36 H36 118.9 . .
O8 C37 H37A 109.5 . .
O8 C37 H37B 109.5 . .
O8 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O1 Dy1 O3 144.57(14) 2_565 .
O1 Dy1 Dy1 96.16(9) 2_565 2_565
O2 Dy1 O1 129.31(12) . 2_565
O2 Dy1 O1 64.22(12) 2_565 2_565
O2 Dy1 O2 65.72(13) . 2_565
O2 Dy1 O3 121.68(12) 2_565 .
O2 Dy1 O3 63.70(12) . .
O2 Dy1 O4 82.45(13) . .
O2 Dy1 O5 146.71(13) . .
O2 Dy1 O6 73.44(13) 2_565 .
O2 Dy1 O6 82.34(12) . .
O2 Dy1 O7 132.86(13) . .
O2 Dy1 O8 68.61(14) 2_565 .
O2 Dy1 O8 82.42(13) . .
O2 Dy1 Dy1 32.22(7) 2_565 2_565
O2 Dy1 Dy1 33.50(8) . 2_565
O3 Dy1 Dy1 93.37(9) . 2_565
O4 Dy1 O1 140.88(14) . 2_565
O4 Dy1 O2 133.28(15) . 2_565
O4 Dy1 O3 64.39(15) . .
O4 Dy1 O5 71.44(15) . .
O4 Dy1 O6 137.16(15) . .
O4 Dy1 O7 92.24(16) . .
O4 Dy1 O8 74.27(17) . .
O4 Dy1 Dy1 109.77(11) . 2_565
O5 Dy1 O1 70.10(14) . 2_565
O5 Dy1 O2 119.25(14) . 2_565
O5 Dy1 O3 118.87(14) . .
O5 Dy1 O6 130.92(13) . .
O5 Dy1 O8 71.06(15) . .
O5 Dy1 Dy1 141.71(11) . 2_565
O6 Dy1 O1 76.59(14) . 2_565
O6 Dy1 O3 72.95(14) . .
O6 Dy1 O8 142.05(15) . .
O6 Dy1 Dy1 75.49(9) . 2_565
O7 Dy1 O1 81.25(14) . 2_565
O7 Dy1 O2 134.47(14) . 2_565
O7 Dy1 O3 71.79(14) . .
O7 Dy1 O5 69.95(15) . .
O7 Dy1 O6 70.22(14) . .
O7 Dy1 O8 140.99(14) . .
O7 Dy1 Dy1 145.29(11) . 2_565
O8 Dy1 O1 86.78(15) . 2_565
O8 Dy1 O3 128.59(15) . .
O8 Dy1 Dy1 72.66(10) . 2_565
H9A O9 H9B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C8 1.327(11) .
F2 C8 1.306(9) .
F3 C8 1.321(10) .
F4 C22 1.298(11) .
F5 C22 1.292(11) .
F6 C22 1.289(11) .
O1 C2 1.369(7) .
O1 C7 1.443(7) .
O1 Dy1 2.563(4) 2_565
O2 C11 1.330(6) .
O2 Dy1 2.384(3) 2_565
O2 Dy1 2.303(3) .
O3 C6 1.380(7) .
O3 C14 1.439(8) .
O3 Dy1 2.678(4) .
O4 C1 1.246(7) .
O4 Dy1 2.325(4) .
O5 C9 1.241(7) .
O5 Dy1 2.357(4) .
O6 C25 1.238(7) .
O6 Dy1 2.415(4) .
O7 C23 1.254(8) .
O7 Dy1 2.350(4) .
O8 H8 0.8520 .
O8 C37 1.396(8) .
O8 Dy1 2.435(4) .
C1 C10 1.413(9) .
C1 C12 1.491(9) .
C2 C3 1.379(8) .
C2 C11 1.399(7) .
C3 H3 0.9300 .
C3 C4 1.365(10) .
C4 H4 0.9300 .
C4 C5 1.376(10) .
C5 H5 0.9300 .
C5 C6 1.396(9) .
C6 C11 1.398(8) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.530(9) .
C9 C10 1.348(10) .
C10 H10 0.9300 .
C12 C13 1.407(11) .
C12 C21 1.352(11) .
C13 H13 0.9300 .
C13 C16 1.411(14) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.367(16) .
C15 C18 1.432(13) .
C15 C20 1.380(14) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C17 C18 1.36(2) .
C17 C36 1.32(2) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C19 C20 1.382(14) .
C19 C36 1.370(14) .
C20 C21 1.410(10) .
C21 H21 0.9300 .
C22 C23 1.520(10) .
C23 C24 1.346(10) .
C24 H24 0.9300 .
C24 C25 1.419(10) .
C25 C26 1.518(10) .
C26 C27 1.377(8) .
C26 C35 1.355(8) .
C27 H27 0.9300 .
C27 C28 1.402(9) .
C28 H28 0.9300 .
C28 C29 1.332(8) .
C29 C30 1.434(9) .
C29 C34 1.485(13) .
C30 H30 0.9300 .
C30 C31 1.329(9) .
C31 H31 0.9300 .
C31 C32 1.354(9) .
C32 H32 0.9300 .
C32 C33 1.357(9) .
C33 H33 0.9300 .
C33 C34 1.332(8) .
C34 C35 1.440(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
Dy1 O1 2.563(4) 2_565
Dy1 O2 2.384(3) 2_565
Dy1 Dy1 3.9376(5) 2_565
O9 H9A 0.8500 .
O9 H9B 0.8499 .
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_4
F1 C8 C9 O5 53.3(9) . .
F1 C8 C9 C10 -126.3(8) . .
F2 C8 C9 O5 173.9(7) . .
F2 C8 C9 C10 -5.8(12) . .
F3 C8 C9 O5 -65.1(10) . .
F3 C8 C9 C10 115.3(9) . .
F4 C22 C23 O7 -62.9(10) . .
F4 C22 C23 C24 114.9(10) . .
F5 C22 C23 O7 57.1(10) . .
F5 C22 C23 C24 -125.1(9) . .
F6 C22 C23 O7 174.8(8) . .
F6 C22 C23 C24 -7.4(12) . .
O1 C2 C3 C4 176.8(6) . .
O1 C2 C11 O2 1.7(7) . .
O1 C2 C11 C6 -174.4(5) . .
O3 C6 C11 O2 -0.8(7) . .
O3 C6 C11 C2 175.3(5) . .
O4 C1 C10 C9 5.3(11) . .
O4 C1 C12 C13 -170.2(7) . .
O4 C1 C12 C21 8.6(9) . .
O5 C9 C10 C1 3.6(12) . .
O6 C25 C26 C27 31.5(9) . .
O6 C25 C26 C35 -147.8(7) . .
O7 C23 C24 C25 0.7(12) . .
C1 O4 Dy1 O1 -11.5(8) . 2_565
C1 O4 Dy1 O2 -113.7(7) . 2_565
C1 O4 Dy1 O2 -159.7(7) . .
C1 O4 Dy1 O3 135.9(7) . .
C1 O4 Dy1 O5 -0.6(7) . .
C1 O4 Dy1 O6 130.3(6) . .
C1 O4 Dy1 O7 67.4(7) . .
C1 O4 Dy1 O8 -75.5(7) . .
C1 O4 Dy1 Dy1 -140.0(7) . 2_565
C1 C12 C13 C16 177.3(8) . .
C1 C12 C21 C20 -178.3(6) . .
C2 C3 C4 C5 -1.0(12) . .
C3 C2 C11 O2 -179.3(5) . .
C3 C2 C11 C6 4.7(8) . .
C3 C4 C5 C6 1.5(12) . .
C4 C5 C6 O3 -178.2(7) . .
C4 C5 C6 C11 1.1(11) . .
C5 C6 C11 O2 179.8(6) . .
C5 C6 C11 C2 -4.1(9) . .
C6 O3 Dy1 O1 -132.1(4) . 2_565
C6 O3 Dy1 O2 -10.4(3) . .
C6 O3 Dy1 O2 -42.9(4) . 2_565
C6 O3 Dy1 O4 83.8(4) . .
C6 O3 Dy1 O5 132.0(4) . .
C6 O3 Dy1 O6 -100.2(4) . .
C6 O3 Dy1 O7 -174.4(4) . .
C6 O3 Dy1 O8 43.9(4) . .
C6 O3 Dy1 Dy1 -26.5(4) . 2_565
C7 O1 C2 C3 -3.9(8) . .
C7 O1 C2 C11 175.1(5) . .
C8 C9 C10 C1 -176.8(7) . .
C9 O5 Dy1 O1 -178.0(6) . 2_565
C9 O5 Dy1 O2 49.4(7) . .
C9 O5 Dy1 O2 139.1(5) . 2_565
C9 O5 Dy1 O3 -35.8(6) . .
C9 O5 Dy1 O4 9.3(5) . .
C9 O5 Dy1 O6 -127.8(5) . .
C9 O5 Dy1 O7 -90.3(6) . .
C9 O5 Dy1 O8 88.5(6) . .
C9 O5 Dy1 Dy1 107.9(5) . 2_565
C10 C1 C12 C13 9.7(11) . .
C10 C1 C12 C21 -171.5(7) . .
C11 O2 Dy1 O1 151.4(3) . 2_565
C11 O2 Dy1 O2 161.0(4) . 2_565
C11 O2 Dy1 O3 11.1(3) . .
C11 O2 Dy1 O4 -54.0(4) . .
C11 O2 Dy1 O5 -92.1(4) . .
C11 O2 Dy1 O6 85.8(4) . .
C11 O2 Dy1 O7 32.0(4) . .
C11 O2 Dy1 O8 -129.1(4) . .
C11 O2 Dy1 Dy1 161.0(4) . 2_565
C11 C2 C3 C4 -2.2(10) . .
C12 C1 C10 C9 -174.6(7) . .
C12 C13 C16 C15 1.1(17) . .
C13 C12 C21 C20 0.5(11) . .
C14 O3 C6 C5 -14.9(9) . .
C14 O3 C6 C11 165.7(6) . .
C14 O3 Dy1 O1 74.2(6) . 2_565
C14 O3 Dy1 O2 163.4(5) . 2_565
C14 O3 Dy1 O2 -164.2(6) . .
C14 O3 Dy1 O4 -69.9(6) . .
C14 O3 Dy1 O5 -21.8(6) . .
C14 O3 Dy1 O6 106.0(6) . .
C14 O3 Dy1 O7 31.8(6) . .
C14 O3 Dy1 O8 -109.8(6) . .
C14 O3 Dy1 Dy1 179.7(6) . 2_565
C15 C20 C21 C12 0.9(11) . .
C16 C15 C18 C17 -177.5(12) . .
C16 C15 C20 C19 178.5(10) . .
C16 C15 C20 C21 -1.3(13) . .
C18 C15 C16 C13 -178.6(10) . .
C18 C15 C20 C19 -2.6(13) . .
C18 C15 C20 C21 177.7(8) . .
C18 C17 C36 C19 1(2) . .
C19 C20 C21 C12 -178.9(8) . .
C20 C15 C16 C13 0.3(16) . .
C20 C15 C18 C17 3.6(16) . .
C20 C19 C36 C17 0.4(18) . .
C21 C12 C13 C16 -1.5(13) . .
C22 C23 C24 C25 -176.7(7) . .
C23 O7 Dy1 O1 -73.2(6) . 2_565
C23 O7 Dy1 O2 63.8(6) . .
C23 O7 Dy1 O2 -33.4(7) . 2_565
C23 O7 Dy1 O3 83.5(6) . .
C23 O7 Dy1 O4 145.6(6) . .
C23 O7 Dy1 O5 -145.1(6) . .
C23 O7 Dy1 O6 5.6(6) . .
C23 O7 Dy1 O8 -147.0(5) . .
C23 O7 Dy1 Dy1 15.0(7) . 2_565
C23 C24 C25 O6 -2.7(11) . .
C23 C24 C25 C26 173.3(7) . .
C24 C25 C26 C27 -144.8(7) . .
C24 C25 C26 C35 35.9(11) . .
C25 O6 Dy1 O1 77.3(6) . 2_565
C25 O6 Dy1 O2 -149.2(6) . .
C25 O6 Dy1 O2 144.0(6) . 2_565
C25 O6 Dy1 O3 -84.4(6) . .
C25 O6 Dy1 O4 -79.1(6) . .
C25 O6 Dy1 O5 29.3(7) . .
C25 O6 Dy1 O7 -8.1(6) . .
C25 O6 Dy1 O8 143.7(6) . .
C25 O6 Dy1 Dy1 177.4(6) . 2_565
C25 C26 C27 C28 178.5(8) . .
C25 C26 C35 C34 178.3(6) . .
C26 C27 C28 C29 3.7(14) . .
C27 C26 C35 C34 -1.0(11) . .
C27 C28 C29 C30 176.3(8) . .
C27 C28 C29 C34 -2.2(12) . .
C28 C29 C30 C31 178.5(9) . .
C28 C29 C34 C33 -177.0(9) . .
C28 C29 C34 C35 -0.2(12) . .
C29 C30 C31 C32 1.0(16) . .
C29 C34 C35 C26 2.0(11) . .
C30 C29 C34 C33 4.5(12) . .
C30 C29 C34 C35 -178.7(8) . .
C30 C31 C32 C33 0(2) . .
C31 C32 C33 C34 2(2) . .
C32 C33 C34 C29 -3.5(13) . .
C32 C33 C34 C35 179.8(9) . .
C33 C34 C35 C26 178.8(8) . .
C34 C29 C30 C31 -2.9(14) . .
C35 C26 C27 C28 -2.1(13) . .
C36 C17 C18 C15 -3(2) . .
C36 C19 C20 C15 0.6(14) . .
C36 C19 C20 C21 -179.6(9) . .
C37 O8 Dy1 O1 -47.5(9) . 2_565
C37 O8 Dy1 O2 -111.0(9) . 2_565
C37 O8 Dy1 O2 -177.9(9) . .
C37 O8 Dy1 O3 134.8(9) . .
C37 O8 Dy1 O4 97.9(9) . .
C37 O8 Dy1 O5 22.5(9) . .
C37 O8 Dy1 O6 -110.8(9) . .
C37 O8 Dy1 O7 24.3(10) . .
C37 O8 Dy1 Dy1 -145.0(9) . 2_565
Dy1 O1 C2 C3 -157.7(5) 2_565 .
Dy1 O1 C2 C11 21.4(6) 2_565 .
Dy1 O2 C11 C2 173.1(4) . .
Dy1 O2 C11 C2 -26.4(6) 2_565 .
Dy1 O2 C11 C6 -11.0(6) . .
Dy1 O2 C11 C6 149.5(4) 2_565 .
Dy1 O2 Dy1 O1 -9.6(2) 2_565 2_565
Dy1 O2 Dy1 O2 0.0 2_565 2_565
Dy1 O2 Dy1 O3 -150.0(2) 2_565 .
Dy1 O2 Dy1 O4 144.94(18) 2_565 .
Dy1 O2 Dy1 O5 106.8(3) 2_565 .
Dy1 O2 Dy1 O6 -75.23(16) 2_565 .
Dy1 O2 Dy1 O7 -129.04(18) 2_565 .
Dy1 O2 Dy1 O8 69.90(17) 2_565 .
Dy1 O3 C6 C5 -171.2(5) . .
Dy1 O3 C6 C11 9.5(6) . .
Dy1 O4 C1 C10 -5.3(11) . .
Dy1 O4 C1 C12 174.6(5) . .
Dy1 O5 C9 C8 167.7(5) . .
Dy1 O5 C9 C10 -12.7(11) . .
Dy1 O6 C25 C24 8.6(11) . .
Dy1 O6 C25 C26 -167.5(4) . .
Dy1 O7 C23 C22 173.3(5) . .
Dy1 O7 C23 C24 -4.3(11) . .
