#------------------------------------------------------------------------------
#$Date: 2017-07-05 04:16:38 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/03/7120382.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_7120382
loop_
_publ_author_name
'Burns, Corey P.'
'Wilkins, Branford O.'
'Dickie, Courtney M.'
'Latendresse, Trevor'
'Vernier, Larry'
'Vignesh, Kuduva R.'
'Bhuvanesh, Nattamai'
'Nippe, Michael'
_publ_section_title
;
 Comparative Study of Magnetization Dynamics in Dinuclear Dysprosium
 Complexes Featuring Bridging Chloride or Trifluoromethanesulfonate
 Ligands
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02457F
_journal_year                    2017
_chemical_formula_moiety         '2(C18 H15 Dy F3 N O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H34 Cl4 Dy2 F6 N2 O6 S2'
_chemical_formula_weight         1259.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2017-03-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-03-22 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.254(4)
_cell_angle_beta                 90.145(4)
_cell_angle_gamma                107.140(4)
_cell_formula_units_Z            2
_cell_length_a                   12.2590(8)
_cell_length_b                   13.0284(9)
_cell_length_c                   13.7514(10)
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      21.786
_cell_measurement_theta_min      2.965
_cell_volume                     2096.9(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            122841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.482
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.966
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1174 before and 0.0891 after correction.
The Ratio of minimum to maximum transmission is 0.5687.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.138
_refine_diff_density_max         6.411
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0667P)²+62.2040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6104
_reflns_number_total             7353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc02457f2.cif
_cod_data_source_block           cpb011
_cod_database_code               7120382
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.611
_shelx_estimated_absorpt_t_min   0.527
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9868(6) 0.0132(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C6B(H6BA,H6BB), C12B(H12C,H12D), C1S(H1SA,H1SB),
 C2S(H2SA,H2SB)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C2B(H2B), C3B(H3B), C4B(H4B), C8B(H8B), C9B(H9B),
  C10B(H10B), C11B(H11B), C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Dy1 Dy 0.48727(4) 0.72108(4) -0.04789(4) 0.01873(16) Uani 1 1 d .
S1 S 0.5683(3) 0.5602(2) 0.1448(2) 0.0229(6) Uani 1 1 d .
F1 F 0.3755(8) 0.5443(9) 0.2290(7) 0.061(3) Uani 1 1 d .
F2 F 0.5037(7) 0.5242(7) 0.3237(5) 0.0401(19) Uani 1 1 d .
F3 F 0.5117(11) 0.6807(7) 0.2778(6) 0.062(3) Uani 1 1 d .
O1 O 0.5293(10) 0.6181(8) 0.0727(7) 0.046(3) Uani 1 1 d .
O2 O 0.5285(8) 0.4466(7) 0.1265(6) 0.032(2) Uani 1 1 d .
O3 O 0.6826(8) 0.6011(10) 0.1729(8) 0.051(3) Uani 1 1 d .
N1 N 0.5432(8) 0.8464(8) 0.1040(7) 0.021(2) Uani 1 1 d .
C1 C 0.6546(10) 0.9015(10) 0.1214(8) 0.022(2) Uani 1 1 d .
C2 C 0.6865(12) 0.9659(10) 0.2035(9) 0.030(3) Uani 1 1 d .
H2 H 0.7649 1.0034 0.2149 0.036 Uiso 1 1 calc R
C3 C 0.6070(13) 0.9770(11) 0.2694(9) 0.033(3) Uani 1 1 d .
H3 H 0.6291 1.0217 0.3267 0.039 Uiso 1 1 calc R
C4 C 0.4946(12) 0.9221(11) 0.2510(9) 0.030(3) Uani 1 1 d .
H4 H 0.4378 0.9280 0.2960 0.036 Uiso 1 1 calc R
C5 C 0.4637(11) 0.8579(9) 0.1670(8) 0.023(3) Uani 1 1 d .
C6 C 0.7378(10) 0.8831(11) 0.0503(10) 0.031(3) Uani 1 1 d .
H6A H 0.7678 0.8258 0.0740 0.037 Uiso 1 1 calc R
H6B H 0.8028 0.9496 0.0486 0.037 Uiso 1 1 calc R
C7 C 0.6936(9) 0.8522(10) -0.0515(8) 0.024(3) Uani 1 1 d .
C8 C 0.6248(11) 0.9020(10) -0.1027(10) 0.030(3) Uani 1 1 d .
H8 H 0.6065 0.9651 -0.0815 0.036 Uiso 1 1 calc R
C9 C 0.5868(11) 0.8410(11) -0.1926(9) 0.031(3) Uani 1 1 d .
H9 H 0.5392 0.8560 -0.2413 0.037 Uiso 1 1 calc R
C10 C 0.6342(12) 0.7550(11) -0.1938(9) 0.032(3) Uani 1 1 d .
H10 H 0.6249 0.7012 -0.2445 0.038 Uiso 1 1 calc R
C11 C 0.6983(10) 0.7623(10) -0.1066(9) 0.027(3) Uani 1 1 d .
H11 H 0.7382 0.7134 -0.0888 0.032 Uiso 1 1 calc R
C12 C 0.3400(10) 0.7972(10) 0.1462(9) 0.024(2) Uani 1 1 d .
H12A H 0.3171 0.7354 0.1891 0.028 Uiso 1 1 calc R
H12B H 0.2926 0.8450 0.1627 0.028 Uiso 1 1 calc R
C13 C 0.3153(10) 0.7561(9) 0.0418(9) 0.022(2) Uani 1 1 d .
C14 C 0.3302(11) 0.8212(11) -0.0401(9) 0.029(3) Uani 1 1 d .
H14 H 0.3553 0.8975 -0.0389 0.034 Uiso 1 1 calc R
C15 C 0.3006(11) 0.7509(11) -0.1251(9) 0.029(3) Uani 1 1 d .
H15 H 0.3037 0.7719 -0.1907 0.035 Uiso 1 1 calc R
C16 C 0.2664(11) 0.6463(11) -0.0935(10) 0.034(3) Uani 1 1 d .
H16 H 0.2413 0.5832 -0.1346 0.040 Uiso 1 1 calc R
C17 C 0.2750(10) 0.6485(10) 0.0086(9) 0.028(3) Uani 1 1 d .
H17 H 0.2567 0.5876 0.0480 0.033 Uiso 1 1 calc R
C18 C 0.4851(11) 0.5767(11) 0.2504(9) 0.029(3) Uani 1 1 d .
Dy1B Dy -0.04985(4) 0.71400(4) 0.53101(4) 0.01912(16) Uani 1 1 d .
S1B S 0.1102(2) 0.5666(2) 0.3780(2) 0.0219(6) Uani 1 1 d .
F1B F 0.0831(7) 0.6631(6) 0.2220(5) 0.0363(18) Uani 1 1 d .
F2B F 0.1201(8) 0.5136(7) 0.1953(6) 0.045(2) Uani 1 1 d .
F3B F -0.0480(7) 0.5150(7) 0.2423(6) 0.045(2) Uani 1 1 d .
O1B O 0.0299(8) 0.6108(7) 0.4292(6) 0.031(2) Uani 1 1 d .
O2B O 0.2260(8) 0.6318(8) 0.3808(7) 0.039(2) Uani 1 1 d .
O3B O 0.0922(8) 0.4545(7) 0.3945(6) 0.029(2) Uani 1 1 d .
N1B N 0.0347(8) 0.8350(8) 0.3923(8) 0.025(2) Uani 1 1 d .
C1B C 0.1455(10) 0.8997(10) 0.3985(10) 0.026(3) Uani 1 1 d .
C2B C 0.1942(11) 0.9673(10) 0.3265(10) 0.032(3) Uani 1 1 d .
H2B H 0.2703 1.0130 0.3342 0.038 Uiso 1 1 calc R
C3B C 0.1330(12) 0.9688(10) 0.2433(10) 0.031(3) Uani 1 1 d .
H3B H 0.1669 1.0128 0.1915 0.038 Uiso 1 1 calc R
C4B C 0.0214(12) 0.9052(11) 0.2365(9) 0.031(3) Uani 1 1 d .
H4B H -0.0234 0.9064 0.1803 0.037 Uiso 1 1 calc R
C5B C -0.0262(11) 0.8388(10) 0.3126(9) 0.024(3) Uani 1 1 d .
C6B C 0.2144(10) 0.8938(10) 0.4886(10) 0.030(3) Uani 1 1 d .
H6BA H 0.2610 0.8449 0.4738 0.036 Uiso 1 1 calc R
H6BB H 0.2675 0.9661 0.5044 0.036 Uiso 1 1 calc R
C7B C 0.1447(9) 0.8558(10) 0.5760(9) 0.024(3) Uani 1 1 d .
C8B C -0.2454(10) 0.6325(10) 0.4367(10) 0.027(3) Uani 1 1 d .
H8B H -0.2546 0.5680 0.3986 0.032 Uiso 1 1 calc R
C9B C 0.0096(13) 0.8346(11) 0.6950(9) 0.034(3) Uani 1 1 d .
H9B H -0.0490 0.8455 0.7356 0.041 Uiso 1 1 calc R
C10B C 0.0626(13) 0.7528(11) 0.7023(10) 0.036(3) Uani 1 1 d .
H10B H 0.0456 0.6984 0.7487 0.043 Uiso 1 1 calc R
C11B C 0.1445(12) 0.7654(11) 0.6298(10) 0.033(3) Uani 1 1 d .
H11B H 0.1922 0.7205 0.6184 0.039 Uiso 1 1 calc R
C12B C -0.1467(11) 0.7691(11) 0.3069(10) 0.030(3) Uani 1 1 d .
H12C H -0.1500 0.7025 0.2683 0.036 Uiso 1 1 calc R
H12D H -0.1931 0.8070 0.2721 0.036 Uiso 1 1 calc R
C13B C -0.1983(9) 0.7393(9) 0.4050(9) 0.022(2) Uani 1 1 d .
C14B C -0.2015(10) 0.8081(11) 0.4841(10) 0.030(3) Uani 1 1 d .
H14B H -0.1747 0.8844 0.4843 0.036 Uiso 1 1 calc R
C15B C -0.2495(11) 0.7484(11) 0.5623(10) 0.032(3) Uani 1 1 d .
H15B H -0.2624 0.7765 0.6246 0.038 Uiso 1 1 calc R
C16B C -0.2757(10) 0.6403(11) 0.5342(10) 0.031(3) Uani 1 1 d .
H16B H -0.3085 0.5816 0.5743 0.037 Uiso 1 1 calc R
C17B C 0.0596(10) 0.8976(9) 0.6164(8) 0.022(2) Uani 1 1 d .
H17B H 0.0395 0.9579 0.5943 0.027 Uiso 1 1 calc R
C18B C 0.0636(12) 0.5631(11) 0.2513(9) 0.030(3) Uani 1 1 d .
Cl1 Cl 0.4911(3) 0.1255(3) 0.4773(3) 0.0368(7) Uani 1 1 d .
Cl2 Cl 0.5861(3) 0.3327(3) 0.3931(3) 0.0461(9) Uani 1 1 d .
C1S C 0.5306(11) 0.2666(11) 0.4990(10) 0.033(3) Uani 1 1 d .
H1SA H 0.4631 0.2882 0.5199 0.039 Uiso 1 1 calc R
H1SB H 0.5888 0.2877 0.5519 0.039 Uiso 1 1 calc R
Cl3 Cl 0.9097(4) 0.6501(3) 0.0330(3) 0.0559(11) Uani 1 1 d .
Cl4 Cl 1.0135(3) 0.8643(3) -0.0365(3) 0.0424(8) Uani 1 1 d .
C2S C 1.0359(14) 0.7427(14) -0.0062(13) 0.052(4) Uani 1 1 d .
H2SA H 1.0947 0.7566 0.0460 0.062 Uiso 1 1 calc R
H2SB H 1.0648 0.7113 -0.0638 0.062 Uiso 1 1 calc 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'
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'
S S 0.1246 0.1234 '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
O1 Dy1 O2 75.4(3) . 2_665
O1 Dy1 N1 73.9(3) . .
O1 Dy1 C7 94.3(4) . .
O1 Dy1 C8 124.6(4) . .
O1 Dy1 C9 140.2(4) . .
O1 Dy1 C11 88.8(4) . .
O1 Dy1 C13 94.9(4) . .
O1 Dy1 C14 126.1(4) . .
O1 Dy1 C15 136.8(4) . .
O1 Dy1 C16 109.0(4) . .
O1 Dy1 C17 85.8(4) . .
O2 Dy1 N1 149.0(3) 2_665 .
O2 Dy1 C7 112.7(4) 2_665 .
O2 Dy1 C8 123.7(4) 2_665 .
O2 Dy1 C9 96.7(4) 2_665 .
O2 Dy1 C11 82.0(4) 2_665 .
O2 Dy1 C13 120.9(3) 2_665 .
O2 Dy1 C14 126.7(4) 2_665 .
O2 Dy1 C15 97.3(4) 2_665 .
O2 Dy1 C16 76.8(4) 2_665 .
O2 Dy1 C17 89.8(4) 2_665 .
N1 Dy1 C7 66.0(3) . .
N1 Dy1 C8 72.6(4) . .
N1 Dy1 C9 104.3(4) . .
N1 Dy1 C11 93.4(4) . .
N1 Dy1 C13 66.1(3) . .
N1 Dy1 C14 76.3(4) . .
N1 Dy1 C15 107.8(3) . .
N1 Dy1 C16 117.3(4) . .
N1 Dy1 C17 91.9(4) . .
C7 Dy1 C9 52.2(4) . .
C7 Dy1 C11 30.8(4) . .
C7 Dy1 C14 112.9(4) . .
C7 Dy1 C15 126.6(4) . .
C7 Dy1 C16 156.6(4) . .
C7 Dy1 C17 156.8(4) . .
C8 Dy1 C7 31.4(4) . .
C8 Dy1 C9 31.8(4) . .
C8 Dy1 C11 51.2(4) . .
C8 Dy1 C14 86.1(4) . .
C8 Dy1 C15 95.3(4) . .
C8 Dy1 C16 125.3(4) . .
C8 Dy1 C17 137.5(4) . .
C9 Dy1 C15 82.4(4) . .
C9 Dy1 C16 106.8(4) . .
C11 Dy1 C9 51.4(4) . .
C11 Dy1 C14 136.9(4) . .
C11 Dy1 C15 133.0(4) . .
C11 Dy1 C16 147.5(4) . .
C11 Dy1 C17 171.2(4) . .
C13 Dy1 C7 126.2(4) . .
C13 Dy1 C8 109.8(4) . .
C13 Dy1 C9 121.3(4) . .
C13 Dy1 C11 157.0(4) . .
C13 Dy1 C14 31.5(4) . .
C13 Dy1 C15 51.9(4) . .
C13 Dy1 C16 51.2(4) . .
C13 Dy1 C17 31.1(4) . .
C14 Dy1 C9 90.2(4) . .
C14 Dy1 C15 31.5(4) . .
C14 Dy1 C16 50.9(4) . .
C16 Dy1 C15 30.3(4) . .
C17 Dy1 C9 133.6(4) . .
C17 Dy1 C14 51.5(4) . .
C17 Dy1 C15 51.2(4) . .
C17 Dy1 C16 30.9(4) . .
O1 S1 C18 102.7(6) . .
O2 S1 O1 112.6(6) . .
O2 S1 C18 101.4(6) . .
O3 S1 O1 116.0(7) . .
O3 S1 O2 115.4(7) . .
O3 S1 C18 106.6(6) . .
S1 O1 Dy1 173.6(8) . .
S1 O2 Dy1 158.0(6) . 2_665
C1 N1 Dy1 119.7(7) . .
C5 N1 Dy1 120.8(8) . .
C5 N1 C1 119.5(10) . .
N1 C1 C2 120.6(11) . .
N1 C1 C6 116.6(10) . .
C2 C1 C6 122.7(11) . .
C1 C2 H2 119.7 . .
C1 C2 C3 120.7(13) . .
C3 C2 H2 119.7 . .
C2 C3 H3 120.8 . .
C2 C3 C4 118.4(12) . .
C4 C3 H3 120.8 . .
C3 C4 H4 120.0 . .
C3 C4 C5 120.0(12) . .
C5 C4 H4 120.0 . .
N1 C5 C4 120.7(12) . .
N1 C5 C12 119.0(10) . .
C4 C5 C12 120.3(11) . .
C1 C6 H6A 108.3 . .
C1 C6 H6B 108.3 . .
C1 C6 C7 116.0(10) . .
H6A C6 H6B 107.4 . .
C7 C6 H6A 108.3 . .
C7 C6 H6B 108.3 . .
C6 C7 Dy1 109.7(7) . .
C8 C7 Dy1 74.2(7) . .
C8 C7 C6 124.9(12) . .
C11 C7 Dy1 75.2(7) . .
C11 C7 C6 126.9(12) . .
C11 C7 C8 107.6(11) . .
Dy1 C8 H8 116.0 . .
C7 C8 Dy1 74.4(7) . .
C7 C8 H8 125.7 . .
C7 C8 C9 108.6(11) . .
C9 C8 Dy1 75.9(7) . .
C9 C8 H8 125.7 . .
Dy1 C9 H9 117.9 . .
C8 C9 Dy1 72.2(7) . .
C8 C9 H9 126.8 . .
C10 C9 Dy1 75.1(7) . .
C10 C9 C8 106.3(12) . .
C10 C9 H9 126.8 . .
Dy1 C10 H10 119.0 . .
C9 C10 Dy1 74.2(7) . .
C9 C10 H10 125.9 . .
C9 C10 C11 108.2(11) . .
C11 C10 Dy1 72.8(7) . .
C11 C10 H10 125.9 . .
Dy1 C11 H11 116.4 . .
C7 C11 Dy1 74.0(7) . .
C7 C11 C10 109.3(11) . .
C7 C11 H11 125.4 . .
C10 C11 Dy1 76.1(7) . .
C10 C11 H11 125.4 . .
C5 C12 H12A 108.8 . .
C5 C12 H12B 108.8 . .
H12A C12 H12B 107.6 . .
C13 C12 C5 114.0(10) . .
C13 C12 H12A 108.8 . .
C13 C12 H12B 108.8 . .
C12 C13 Dy1 114.5(7) . .
C14 C13 Dy1 75.6(7) . .
C14 C13 C12 125.3(11) . .
C17 C13 Dy1 75.8(7) . .
C17 C13 C12 126.7(11) . .
C17 C13 C14 108.0(11) . .
Dy1 C14 H14 117.4 . .
C13 C14 Dy1 72.9(7) . .
C13 C14 H14 126.2 . .
C13 C14 C15 107.6(11) . .
C15 C14 Dy1 75.5(7) . .
C15 C14 H14 126.2 . .
Dy1 C15 H15 117.8 . .
C14 C15 Dy1 73.0(7) . .
C14 C15 H15 126.5 . .
C16 C15 Dy1 74.8(7) . .
C16 C15 C14 107.1(12) . .
C16 C15 H15 126.5 . .
Dy1 C16 H16 118.4 . .
C15 C16 Dy1 74.8(7) . .
C15 C16 H16 125.3 . .
C15 C16 C17 109.4(12) . .
C17 C16 Dy1 73.3(7) . .
C17 C16 H16 125.3 . .
Dy1 C17 H17 117.0 . .
C13 C17 Dy1 73.1(7) . .
C13 C17 C16 108.0(11) . .
C13 C17 H17 126.0 . .
C16 C17 Dy1 75.9(7) . .
C16 C17 H17 126.0 . .
F1 C18 S1 110.6(9) . .
F1 C18 F3 107.3(12) . .
F2 C18 S1 112.3(9) . .
F2 C18 F1 108.7(11) . .
F2 C18 F3 108.3(11) . .
F3 C18 S1 109.5(9) . .
O1B Dy1B O3B 75.6(3) . 2_566
O1B Dy1B N1B 75.1(3) . .
O1B Dy1B C7B 94.4(4) . .
O1B Dy1B C8B 88.8(4) . .
O1B Dy1B C9B 137.0(4) . .
O1B Dy1B C11B 86.3(4) . .
O1B Dy1B C13B 96.5(4) . .
O1B Dy1B C14B 127.0(4) . .
O1B Dy1B C15B 139.5(4) . .
O1B Dy1B C16B 112.6(4) . .
O1B Dy1B C17B 125.6(4) . .
O3B Dy1B N1B 150.7(3) 2_566 .
O3B Dy1B C7B 117.5(3) 2_566 .
O3B Dy1B C8B 85.7(3) 2_566 .
O3B Dy1B C9B 96.1(4) 2_566 .
O3B Dy1B C11B 86.2(4) 2_566 .
O3B Dy1B C13B 117.3(3) 2_566 .
O3B Dy1B C14B 124.5(4) 2_566 .
O3B Dy1B C15B 97.0(4) 2_566 .
O3B Dy1B C16B 74.3(4) 2_566 .
O3B Dy1B C17B 124.5(3) 2_566 .
N1B Dy1B C7B 66.5(4) . .
N1B Dy1B C8B 92.2(4) . .
N1B Dy1B C9B 106.3(4) . .
N1B Dy1B C11B 93.4(4) . .
N1B Dy1B C13B 65.0(3) . .
N1B Dy1B C14B 73.8(4) . .
N1B Dy1B C15B 104.2(4) . .
N1B Dy1B C16B 116.2(4) . .
N1B Dy1B C17B 75.4(3) . .
C7B Dy1B C8B 156.6(4) . .
C7B Dy1B C9B 51.6(4) . .
C7B Dy1B C11B 31.3(4) . .
C7B Dy1B C13B 125.2(4) . .
C7B Dy1B C15B 123.1(4) . .
C7B Dy1B C16B 152.8(4) . .
C8B Dy1B C9B 133.2(4) . .
C8B Dy1B C11B 171.4(4) . .
C8B Dy1B C15B 50.7(4) . .
C8B Dy1B C16B 30.7(4) . .
C11B Dy1B C9B 50.8(4) . .
C11B Dy1B C15B 133.6(4) . .
C11B Dy1B C16B 147.6(4) . .
C13B Dy1B C8B 31.6(4) . .
C13B Dy1B C9B 123.6(4) . .
C13B Dy1B C11B 156.4(4) . .
C13B Dy1B C15B 51.0(4) . .
C13B Dy1B C16B 51.3(4) . .
C14B Dy1B C7B 110.7(4) . .
C14B Dy1B C8B 51.1(4) . .
C14B Dy1B C9B 92.8(4) . .
C14B Dy1B C11B 137.0(4) . .
C14B Dy1B C13B 30.9(4) . .
C14B Dy1B C15B 30.5(4) . .
C14B Dy1B C16B 50.6(4) . .
C14B Dy1B C17B 85.6(4) . .
C15B Dy1B C9B 82.9(5) . .
C15B Dy1B C16B 30.4(4) . .
C16B Dy1B C9B 105.1(4) . .
C17B Dy1B C7B 31.6(4) . .
C17B Dy1B C8B 136.7(4) . .
C17B Dy1B C9B 31.0(4) . .
C17B Dy1B C11B 51.4(4) . .
C17B Dy1B C13B 110.5(4) . .
C17B Dy1B C15B 91.8(4) . .
C17B Dy1B C16B 121.3(4) . .
O1B S1B C18B 102.4(6) . .
O2B S1B O1B 116.0(6) . .
O2B S1B O3B 115.6(6) . .
O2B S1B C18B 105.4(6) . .
O3B S1B O1B 112.9(5) . .
O3B S1B C18B 102.1(6) . .
S1B O1B Dy1B 163.3(6) . .
S1B O3B Dy1B 162.8(5) . 2_566
C1B N1B Dy1B 120.1(8) . .
C5B N1B Dy1B 121.9(8) . .
C5B N1B C1B 118.0(11) . .
N1B C1B C6B 117.6(11) . .
C2B C1B N1B 122.3(12) . .
C2B C1B C6B 120.1(11) . .
C1B C2B H2B 120.1 . .
C1B C2B C3B 119.8(12) . .
C3B C2B H2B 120.1 . .
C2B C3B H3B 120.7 . .
C2B C3B C4B 118.5(12) . .
C4B C3B H3B 120.7 . .
C3B C4B H4B 120.0 . .
C3B C4B C5B 119.9(12) . .
C5B C4B H4B 120.0 . .
N1B C5B C4B 121.4(12) . .
N1B C5B C12B 117.7(11) . .
C4B C5B C12B 120.9(11) . .
C1B C6B H6BA 108.6 . .
C1B C6B H6BB 108.6 . .
H6BA C6B H6BB 107.6 . .
C7B C6B C1B 114.5(10) . .
C7B C6B H6BA 108.6 . .
C7B C6B H6BB 108.6 . .
C6B C7B Dy1B 112.4(8) . .
C11B C7B Dy1B 75.5(7) . .
C11B C7B C6B 126.3(12) . .
C11B C7B C17B 106.7(11) . .
C17B C7B Dy1B 74.1(7) . .
C17B C7B C6B 126.8(11) . .
Dy1B C8B H8B 117.2 . .
C13B C8B Dy1B 73.3(6) . .
C13B C8B H8B 126.3 . .
C16B C8B Dy1B 75.3(7) . .
C16B C8B H8B 126.3 . .
C16B C8B C13B 107.4(11) . .
Dy1B C9B H9B 118.6 . .
C10B C9B Dy1B 75.2(7) . .
C10B C9B H9B 126.3 . .
C10B C9B C17B 107.4(12) . .
C17B C9B Dy1B 71.9(7) . .
C17B C9B H9B 126.3 . .
Dy1B C10B H10B 118.8 . .
C9B C10B Dy1B 74.3(8) . .
C9B C10B H10B 125.8 . .
C11B C10B Dy1B 73.0(7) . .
C11B C10B C9B 108.4(12) . .
C11B C10B H10B 125.8 . .
Dy1B C11B H11B 116.6 . .
C7B C11B Dy1B 73.2(7) . .
C7B C11B H11B 125.6 . .
C10B C11B Dy1B 76.6(8) . .
C10B C11B C7B 108.8(12) . .
C10B C11B H11B 125.6 . .
C5B C12B H12C 108.9 . .
C5B C12B H12D 108.9 . .
C5B C12B C13B 113.5(10) . .
H12C C12B H12D 107.7 . .
C13B C12B H12C 108.9 . .
C13B C12B H12D 108.9 . .
C8B C13B Dy1B 75.2(7) . .
C8B C13B C12B 125.6(11) . .
C12B C13B Dy1B 112.4(7) . .
C14B C13B Dy1B 74.3(7) . .
C14B C13B C8B 106.7(11) . .
C14B C13B C12B 127.5(11) . .
Dy1B C14B H14B 115.3 . .
C13B C14B Dy1B 74.8(7) . .
C13B C14B H14B 125.3 . .
C15B C14B Dy1B 76.6(7) . .
C15B C14B C13B 109.4(12) . .
C15B C14B H14B 125.3 . .
Dy1B C15B H15B 118.2 . .
C14B C15B Dy1B 72.9(7) . .
C14B C15B H15B 125.9 . .
C14B C15B C16B 108.2(12) . .
C16B C15B Dy1B 74.9(7) . .
C16B C15B H15B 125.9 . .
Dy1B C16B H16B 117.5 . .
C8B C16B Dy1B 73.9(7) . .
C8B C16B H16B 125.9 . .
C15B C16B Dy1B 74.7(7) . .
C15B C16B C8B 108.2(12) . .
C15B C16B H16B 125.9 . .
Dy1B C17B H17B 115.1 . .
C7B C17B Dy1B 74.3(7) . .
C7B C17B H17B 125.7 . .
C9B C17B Dy1B 77.1(7) . .
C9B C17B C7B 108.6(11) . .
C9B C17B H17B 125.7 . .
F1B C18B S1B 109.6(9) . .
F2B C18B S1B 110.3(9) . .
F2B C18B F1B 108.5(10) . .
F2B C18B F3B 110.3(11) . .
F3B C18B S1B 110.6(9) . .
F3B C18B F1B 107.4(11) . .
Cl1 C1S H1SA 109.6 . .
Cl1 C1S H1SB 109.6 . .
Cl2 C1S Cl1 110.4(7) . .
Cl2 C1S H1SA 109.6 . .
Cl2 C1S H1SB 109.6 . .
H1SA C1S H1SB 108.1 . .
Cl3 C2S H2SA 109.3 . .
Cl3 C2S H2SB 109.3 . .
Cl4 C2S Cl3 111.7(9) . .
Cl4 C2S H2SA 109.3 . .
Cl4 C2S H2SB 109.3 . .
H2SA C2S H2SB 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.322(9) .
Dy1 O2 2.354(8) 2_665
Dy1 N1 2.562(9) .
Dy1 C7 2.604(11) .
Dy1 C8 2.602(12) .
Dy1 C9 2.650(12) .
Dy1 C11 2.619(12) .
Dy1 C13 2.591(11) .
Dy1 C14 2.625(12) .
Dy1 C15 2.657(12) .
Dy1 C16 2.657(13) .
Dy1 C17 2.624(12) .
S1 O1 1.432(10) .
S1 O2 1.428(9) .
S1 O3 1.392(10) .
S1 C18 1.818(13) .
F1 C18 1.313(17) .
F2 C18 1.296(14) .
F3 C18 1.335(16) .
O2 Dy1 2.354(8) 2_665
N1 C1 1.358(15) .
N1 C5 1.343(16) .
C1 C2 1.364(17) .
C1 C6 1.478(17) .
C2 H2 0.9500 .
C2 C3 1.368(19) .
C3 H3 0.9500 .
C3 C4 1.37(2) .
C4 H4 0.9500 .
C4 C5 1.383(17) .
C5 C12 1.510(17) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.496(18) .
C7 C8 1.408(18) .
C7 C11 1.386(18) .
C8 H8 0.9500 .
C8 C9 1.441(19) .
C9 H9 0.9500 .
C9 C10 1.406(19) .
C10 H10 0.9500 .
C10 C11 1.416(19) .
C11 H11 0.9500 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.510(17) .
C13 C14 1.416(17) .
C13 C17 1.399(17) .
C14 H14 0.9500 .
C14 C15 1.433(18) .
C15 H15 0.9500 .
C15 C16 1.39(2) .
C16 H16 0.9500 .
C16 C17 1.406(19) .
C17 H17 0.9500 .
Dy1B O1B 2.315(8) .
Dy1B O3B 2.376(8) 2_566
Dy1B N1B 2.546(10) .
Dy1B C7B 2.606(11) .
Dy1B C8B 2.633(12) .
Dy1B C9B 2.670(13) .
Dy1B C11B 2.635(13) .
Dy1B C13B 2.609(11) .
Dy1B C14B 2.603(12) .
Dy1B C15B 2.648(13) .
Dy1B C16B 2.651(12) .
Dy1B C17B 2.604(12) .
S1B O1B 1.449(9) .
S1B O2B 1.422(10) .
S1B O3B 1.439(9) .
S1B C18B 1.828(13) .
F1B C18B 1.332(15) .
F2B C18B 1.310(15) .
F3B C18B 1.329(16) .
O3B Dy1B 2.376(8) 2_566
N1B C1B 1.371(15) .
N1B C5B 1.335(16) .
C1B C2B 1.369(18) .
C1B C6B 1.515(18) .
C2B H2B 0.9500 .
C2B C3B 1.37(2) .
C3B H3B 0.9500 .
C3B C4B 1.376(19) .
C4B H4B 0.9500 .
C4B C5B 1.400(18) .
C5B C12B 1.488(18) .
C6B H6BA 0.9900 .
C6B H6BB 0.9900 .
C6B C7B 1.490(18) .
C7B C11B 1.415(18) .
C7B C17B 1.417(17) .
C8B H8B 0.9500 .
C8B C13B 1.426(17) .
C8B C16B 1.401(19) .
C9B H9B 0.9500 .
C9B C10B 1.409(19) .
C9B C17B 1.412(18) .
C10B H10B 0.9500 .
C10B C11B 1.40(2) .
C11B H11B 0.9500 .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C12B C13B 1.508(18) .
C13B C14B 1.390(18) .
C14B H14B 0.9500 .
C14B C15B 1.381(18) .
C15B H15B 0.9500 .
C15B C16B 1.388(19) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
Cl1 C1S 1.769(14) .
Cl2 C1S 1.755(15) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
Cl3 C2S 1.759(17) .
Cl4 C2S 1.752(17) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
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_4
Dy1 N1 C1 C2 -177.9(9) .
Dy1 N1 C1 C6 -1.0(14) .
Dy1 N1 C5 C4 177.2(9) .
Dy1 N1 C5 C12 -1.0(14) .
Dy1 C7 C8 C9 -68.9(8) .
Dy1 C7 C11 C10 68.6(9) .
Dy1 C8 C9 C10 -68.0(9) .
Dy1 C9 C10 C11 -65.3(9) .
Dy1 C10 C11 C7 -67.2(8) .
Dy1 C13 C14 C15 68.2(8) .
Dy1 C13 C17 C16 -68.5(9) .
Dy1 C14 C15 C16 67.7(9) .
Dy1 C15 C16 C17 65.7(9) .
Dy1 C16 C17 C13 66.6(8) .
O1 S1 O2 Dy1 69.8(18) 2_665
O1 S1 C18 F1 54.9(11) .
O1 S1 C18 F2 176.5(10) .
O1 S1 C18 F3 -63.2(11) .
O2 S1 C18 F1 -61.7(10) .
O2 S1 C18 F2 59.9(11) .
O2 S1 C18 F3 -179.7(9) .
O3 S1 O2 Dy1 -66.5(18) 2_665
O3 S1 C18 F1 177.2(10) .
O3 S1 C18 F2 -61.1(12) .
O3 S1 C18 F3 59.2(11) .
N1 C1 C2 C3 -0.5(19) .
N1 C1 C6 C7 28.2(16) .
N1 C5 C12 C13 -17.7(15) .
C1 N1 C5 C4 -2.5(17) .
C1 N1 C5 C12 179.3(10) .
C1 C2 C3 C4 -0.1(19) .
C1 C6 C7 Dy1 -39.2(13) .
C1 C6 C7 C8 45.0(17) .
C1 C6 C7 C11 -125.1(13) .
C2 C1 C6 C7 -155.0(12) .
C2 C3 C4 C5 -0.5(19) .
C3 C4 C5 N1 1.8(19) .
C3 C4 C5 C12 180.0(11) .
C4 C5 C12 C13 164.1(11) .
C5 N1 C1 C2 1.8(17) .
C5 N1 C1 C6 178.7(11) .
C5 C12 C13 Dy1 26.8(12) .
C5 C12 C13 C14 -62.4(15) .
C5 C12 C13 C17 117.0(13) .
C6 C1 C2 C3 -177.2(12) .
C6 C7 C8 Dy1 -103.3(11) .
C6 C7 C8 C9 -172.2(11) .
C6 C7 C11 Dy1 103.8(11) .
C6 C7 C11 C10 172.4(11) .
C7 C8 C9 Dy1 67.9(8) .
C7 C8 C9 C10 -0.1(14) .
C8 C7 C11 Dy1 -67.8(8) .
C8 C7 C11 C10 0.9(14) .
C8 C9 C10 Dy1 66.0(8) .
C8 C9 C10 C11 0.7(14) .
C9 C10 C11 Dy1 66.3(9) .
C9 C10 C11 C7 -1.0(14) .
C11 C7 C8 Dy1 68.4(8) .
C11 C7 C8 C9 -0.5(13) .
C12 C13 C14 Dy1 110.0(11) .
C12 C13 C14 C15 178.2(11) .
C12 C13 C17 Dy1 -110.1(11) .
C12 C13 C17 C16 -178.6(11) .
C13 C14 C15 Dy1 -66.4(8) .
C13 C14 C15 C16 1.2(14) .
C14 C13 C17 Dy1 69.3(8) .
C14 C13 C17 C16 0.8(14) .
C14 C15 C16 Dy1 -66.4(8) .
C14 C15 C16 C17 -0.7(14) .
C15 C16 C17 Dy1 -66.7(9) .
C15 C16 C17 C13 -0.1(14) .
C17 C13 C14 Dy1 -69.5(8) .
C17 C13 C14 C15 -1.3(13) .
C18 S1 O2 Dy1 178.9(16) 2_665
Dy1B N1B C1B C2B -179.0(9) .
Dy1B N1B C1B C6B 1.5(14) .
Dy1B N1B C5B C4B -179.7(9) .
Dy1B N1B C5B C12B -0.1(14) .
Dy1B C7B C11B C10B -69.0(9) .
Dy1B C7B C17B C9B 70.1(9) .
Dy1B C8B C13B C12B 107.2(11) .
Dy1B C8B C13B C14B -68.2(8) .
Dy1B C8B C16B C15B 67.4(9) .
Dy1B C9B C10B C11B 65.5(9) .
Dy1B C9B C17B C7B -68.2(8) .
Dy1B C10B C11B C7B 66.7(9) .
Dy1B C13B C14B C15B -69.5(9) .
Dy1B C14B C15B C16B -67.2(9) .
Dy1B C15B C16B C8B -66.9(8) .
O1B S1B O3B Dy1B -37(2) 2_566
O1B S1B C18B F1B 67.6(10) .
O1B S1B C18B F2B -172.9(9) .
O1B S1B C18B F3B -50.7(10) .
O2B S1B O1B Dy1B -16(2) .
O2B S1B O3B Dy1B 100(2) 2_566
O2B S1B C18B F1B -54.2(10) .
O2B S1B C18B F2B 65.3(11) .
O2B S1B C18B F3B -172.4(9) .
O3B S1B O1B Dy1B 120.7(19) .
O3B S1B C18B F1B -175.3(8) .
O3B S1B C18B F2B -55.9(10) .
O3B S1B C18B F3B 66.4(10) .
N1B C1B C2B C3B -2.4(19) .
N1B C1B C6B C7B -24.4(16) .
N1B C5B C12B C13B 24.0(16) .
C1B N1B C5B C4B 1.0(17) .
C1B N1B C5B C12B -179.4(11) .
C1B C2B C3B C4B 3.0(19) .
C1B C6B C7B Dy1B 33.8(13) .
C1B C6B C7B C11B 121.8(13) .
C1B C6B C7B C17B -52.7(17) .
C2B C1B C6B C7B 156.0(12) .
C2B C3B C4B C5B -1.7(19) .
C3B C4B C5B N1B -0.3(19) .
C3B C4B C5B C12B -179.9(12) .
C4B C5B C12B C13B -156.4(11) .
C5B N1B C1B C2B 0.3(17) .
C5B N1B C1B C6B -179.2(11) .
C5B C12B C13B Dy1B -34.7(13) .
C5B C12B C13B C8B -122.1(12) .
C5B C12B C13B C14B 52.3(17) .
C6B C1B C2B C3B 177.2(12) .
C6B C7B C11B Dy1B -107.3(12) .
C6B C7B C11B C10B -176.3(12) .
C6B C7B C17B Dy1B 106.3(12) .
C6B C7B C17B C9B 176.4(12) .
C8B C13B C14B Dy1B 68.8(8) .
C8B C13B C14B C15B -0.7(14) .
C9B C10B C11B Dy1B -66.4(10) .
C9B C10B C11B C7B 0.3(15) .
C10B C9B C17B Dy1B 67.4(9) .
C10B C9B C17B C7B -0.9(14) .
C11B C7B C17B Dy1B -69.0(8) .
C11B C7B C17B C9B 1.1(14) .
C12B C13B C14B Dy1B -106.5(11) .
C12B C13B C14B C15B -175.9(11) .
C13B C8B C16B Dy1B -66.8(8) .
C13B C8B C16B C15B 0.6(13) .
C13B C14B C15B Dy1B 68.3(9) .
C13B C14B C15B C16B 1.1(15) .
C14B C15B C16B Dy1B 65.9(9) .
C14B C15B C16B C8B -1.0(14) .
C16B C8B C13B Dy1B 68.2(8) .
C16B C8B C13B C12B 175.4(11) .
C16B C8B C13B C14B 0.0(13) .
C17B C7B C11B Dy1B 68.1(8) .
C17B C7B C11B C10B -0.9(14) .
C17B C9B C10B Dy1B -65.2(9) .
C17B C9B C10B C11B 0.3(15) .
C18B S1B O1B Dy1B -130(2) .
C18B S1B O3B Dy1B -146.5(19) 2_566
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9868(6)
2 0.0132(6)
