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#$Date: 2020-09-06 12:46:10 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705105.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_7705105
loop_
_publ_author_name
'Long, Jérôme'
'Tolpygin, Aleksei O.'
'Cherkasov, Anton V.'
'Lyssenko, Konstantin A.'
'Guari, Yannick'
'Larionova, Joulia'
'Trifonov, Alexander A.'
_publ_section_title
;
 Single-molecule magnet behavior in heterolopetic
 Dy³⁺-chloro-diazabutadiene complexes: influence of the
 nuclearity and ligand redox state.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11890
_journal_page_last               11901
_journal_paper_doi               10.1039/d0dt02305a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C72 H112 Cl2 Dy2 N4 O4, 0.5(C4 H8 O)'
_chemical_formula_sum            'C74 H116 Cl2 Dy2 N4 O4.5'
_chemical_formula_weight         1529.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3844(6)
_cell_length_b                   16.0197(7)
_cell_length_c                   15.8221(7)
_cell_measurement_reflns_used    8532
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.2
_cell_volume                     3669.3(3)
_computing_cell_refinement       Saint
_computing_data_collection       APEX3
_computing_data_reduction        Saint
_computing_molecular_graphics    'Diamond 2.1, Mercury 4.3.1'
_computing_publication_material  'Diamond 2.1, Mercury 4.3.1'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         1.596
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10734
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+1.4256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8524
_reflns_number_total             10734
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02305a2.cif
_cod_data_source_block           2-hks_2018-25
_cod_depositor_comments
'Adding full bibliography for 7705103--7705106.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C74 H116 Cl2 Dy2 N4 O4.50'
_cod_database_code               7705105
_shelx_shelxl_version_number     2018/3
_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_min   0.459
_shelx_estimated_absorpt_t_max   0.674
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.59542(2) 0.52428(2) 0.42369(2) 0.01606(3) Uani 1 1 d . . . . .
Cl1 Cl 0.54582(4) 0.40434(3) 0.52185(4) 0.02176(12) Uani 1 1 d . . . . .
N1 N 0.69371(14) 0.46559(12) 0.36315(13) 0.0213(4) Uani 1 1 d . . . . .
N2 N 0.73650(13) 0.56044(12) 0.51228(13) 0.0213(4) Uani 1 1 d . . . . .
C1 C 0.78484(17) 0.49760(16) 0.39779(17) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.80623(17) 0.54702(15) 0.47300(17) 0.0239(5) Uani 1 1 d . . . . .
C3 C 0.8504(2) 0.48285(19) 0.3483(2) 0.0363(6) Uani 1 1 d . . . . .
H3A H 0.913636 0.480860 0.391068 0.054 Uiso 1 1 calc R U . . .
H3B H 0.845012 0.528300 0.305392 0.054 Uiso 1 1 calc R U . . .
H3C H 0.835545 0.429691 0.315962 0.054 Uiso 1 1 calc R U . . .
C4 C 0.89385(18) 0.59580(19) 0.50805(19) 0.0356(7) Uani 1 1 d . . . . .
H4A H 0.934804 0.580508 0.474700 0.053 Uiso 1 1 calc R U . . .
H4B H 0.924365 0.583304 0.571919 0.053 Uiso 1 1 calc R U . . .
H4C H 0.879905 0.655588 0.500551 0.053 Uiso 1 1 calc R U . . .
C5 C 0.67754(18) 0.39659(15) 0.30270(17) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.65012(19) 0.40980(16) 0.20873(18) 0.0293(6) Uani 1 1 d . . . . .
C7 C 0.6224(2) 0.34100(18) 0.1511(2) 0.0378(7) Uani 1 1 d . . . . .
H7A H 0.601866 0.349792 0.088014 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6240(2) 0.26118(19) 0.1834(2) 0.0426(8) Uani 1 1 d . . . . .
H8A H 0.602795 0.215626 0.143219 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6567(2) 0.24814(18) 0.2748(2) 0.0418(8) Uani 1 1 d . . . . .
H9A H 0.660361 0.192663 0.296987 0.050 Uiso 1 1 calc R U . . .
C10 C 0.68468(19) 0.31370(16) 0.33588(19) 0.0308(6) Uani 1 1 d . . . . .
C11 C 0.6528(2) 0.49603(17) 0.16991(18) 0.0322(6) Uani 1 1 d . . . . .
H11A H 0.688247 0.533146 0.220686 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5562(2) 0.53388(19) 0.1279(2) 0.0424(7) Uani 1 1 d . . . . .
H12A H 0.528602 0.542505 0.174714 0.064 Uiso 1 1 calc R U . . .
H12B H 0.517381 0.495803 0.082201 0.064 Uiso 1 1 calc R U . . .
H12C H 0.560975 0.587538 0.100079 0.064 Uiso 1 1 calc R U . . .
C13 C 0.7036(3) 0.4958(2) 0.1016(2) 0.0506(9) Uani 1 1 d . . . . .
H13A H 0.766429 0.474483 0.130253 0.076 Uiso 1 1 calc R U . . .
H13B H 0.706347 0.552833 0.080227 0.076 Uiso 1 1 calc R U . . .
H13C H 0.670440 0.459986 0.050691 0.076 Uiso 1 1 calc R U . . .
C14 C 0.7244(2) 0.29640(18) 0.4362(2) 0.0395(7) Uani 1 1 d . . . . .
H14A H 0.718825 0.349035 0.467992 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6737(3) 0.22842(19) 0.4678(2) 0.0507(9) Uani 1 1 d . . . . .
H15A H 0.607296 0.240425 0.445931 0.076 Uiso 1 1 calc R U . . .
H15B H 0.696283 0.226588 0.533566 0.076 Uiso 1 1 calc R U . . .
H15C H 0.684723 0.174393 0.444171 0.076 Uiso 1 1 calc R U . . .
C16 C 0.8284(2) 0.2758(2) 0.4631(3) 0.0577(10) Uani 1 1 d . . . . .
H16A H 0.853862 0.265659 0.527923 0.087 Uiso 1 1 calc R U . . .
H16B H 0.860747 0.322947 0.447568 0.087 Uiso 1 1 calc R U . . .
H16C H 0.836497 0.225870 0.430803 0.087 Uiso 1 1 calc R U . . .
C17 C 0.77014(16) 0.58453(16) 0.60486(16) 0.0237(5) Uani 1 1 d . . . . .
C18 C 0.75443(18) 0.66629(16) 0.62988(17) 0.0282(6) Uani 1 1 d . . . . .
C19 C 0.78428(19) 0.68754(19) 0.72083(18) 0.0351(6) Uani 1 1 d . . . . .
H19A H 0.772074 0.741962 0.737883 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8308(2) 0.6316(2) 0.78608(19) 0.0404(7) Uani 1 1 d . . . . .
H20A H 0.850470 0.647181 0.847630 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8488(2) 0.5528(2) 0.76164(19) 0.0392(7) Uani 1 1 d . . . . .
H21A H 0.881924 0.514447 0.806930 0.047 Uiso 1 1 calc R U . . .
C22 C 0.81964(18) 0.52784(18) 0.67204(18) 0.0308(6) Uani 1 1 d . . . . .
C23 C 0.7116(2) 0.73347(16) 0.56117(19) 0.0362(7) Uani 1 1 d . . . . .
H23A H 0.696285 0.707821 0.500240 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6227(2) 0.7696(2) 0.5683(2) 0.0495(8) Uani 1 1 d . . . . .
H24A H 0.576644 0.725102 0.558899 0.074 Uiso 1 1 calc R U . . .
H24B H 0.598970 0.812911 0.522555 0.074 Uiso 1 1 calc R U . . .
H24C H 0.635311 0.793959 0.628090 0.074 Uiso 1 1 calc R U . . .
C25 C 0.7807(3) 0.80452(19) 0.5680(2) 0.0539(9) Uani 1 1 d . . . . .
H25A H 0.838067 0.781413 0.563724 0.081 Uiso 1 1 calc R U . . .
H25B H 0.793987 0.833167 0.625756 0.081 Uiso 1 1 calc R U . . .
H25C H 0.754247 0.844298 0.518971 0.081 Uiso 1 1 calc R U . . .
C26 C 0.8419(2) 0.43982(19) 0.6492(2) 0.0392(7) Uani 1 1 d . . . . .
H26A H 0.824559 0.435610 0.582415 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7879(2) 0.37411(19) 0.6800(2) 0.0410(7) Uani 1 1 d . . . . .
H27A H 0.806878 0.318384 0.667445 0.061 Uiso 1 1 calc R U . . .
H27B H 0.721695 0.381532 0.647669 0.061 Uiso 1 1 calc R U . . .
H27C H 0.800301 0.380037 0.744638 0.061 Uiso 1 1 calc R U . . .
C28 C 0.9452(2) 0.4198(3) 0.6913(3) 0.0738(13) Uani 1 1 d . . . . .
H28A H 0.957754 0.365164 0.670065 0.111 Uiso 1 1 calc R U . . .
H28B H 0.962430 0.418765 0.756849 0.111 Uiso 1 1 calc R U . . .
H28C H 0.981280 0.462695 0.673864 0.111 Uiso 1 1 calc R U . . .
O1S O 0.46947(11) 0.46773(10) 0.29841(11) 0.0241(4) Uani 1 1 d D . . . .
C1S C 0.4469(2) 0.38105(16) 0.27462(19) 0.0386(7) Uani 1 1 d D . . . .
H1SA H 0.411400 0.356890 0.310508 0.046 Uiso 1 1 calc R U . . .
H1SB H 0.503630 0.347612 0.284679 0.046 Uiso 1 1 calc R U . . .
C2S C 0.3890(2) 0.38320(18) 0.17568(19) 0.0438(8) Uani 1 1 d D . . . .
H2SA H 0.340682 0.339511 0.161168 0.053 Uiso 1 1 calc R U . . .
H2SB H 0.428078 0.374635 0.137907 0.053 Uiso 1 1 calc R U . . .
C3S C 0.3460(2) 0.46976(18) 0.16099(17) 0.0406(7) Uani 1 1 d D . . . .
H3SA H 0.365268 0.501524 0.116614 0.049 Uiso 1 1 calc R U . . .
H3SB H 0.277770 0.466359 0.139799 0.049 Uiso 1 1 calc R U . . .
C4S C 0.3830(2) 0.51004(19) 0.25321(19) 0.0428(8) Uani 1 1 d D . . . .
H4SA H 0.393240 0.570553 0.247996 0.051 Uiso 1 1 calc R U . . .
H4SB H 0.339338 0.502257 0.286332 0.051 Uiso 1 1 calc R U . . .
O2S O 0.57673(11) 0.65186(10) 0.33943(11) 0.0243(4) Uani 1 1 d D . . . .
C5S C 0.50598(18) 0.71696(16) 0.3186(2) 0.0380(7) Uani 1 1 d D . . . .
H5SA H 0.501978 0.741982 0.374382 0.046 Uiso 0.686(14) 1 calc R U P A 1
H5SB H 0.444796 0.693904 0.283109 0.046 Uiso 0.686(14) 1 calc R U P A 1
H5SC H 0.486851 0.728016 0.371330 0.046 Uiso 0.314(14) 1 calc R U P A 2
H5SD H 0.450988 0.699570 0.267749 0.046 Uiso 0.314(14) 1 calc R U P A 2
C6S C 0.5369(5) 0.7810(6) 0.2648(7) 0.052(3) Uani 0.686(14) 1 d D . P A 1
H6SA H 0.515400 0.837629 0.273372 0.062 Uiso 0.686(14) 1 calc R U P A 1
H6SB H 0.513830 0.767228 0.199963 0.062 Uiso 0.686(14) 1 calc R U P A 1
C7S C 0.6412(4) 0.7749(2) 0.3033(6) 0.0324(14) Uani 0.686(14) 1 d D . P A 1
H7SA H 0.670388 0.797379 0.261143 0.039 Uiso 0.686(14) 1 calc R U P A 1
H7SB H 0.665998 0.804551 0.361435 0.039 Uiso 0.686(14) 1 calc R U P A 1
C6S' C 0.5488(16) 0.7942(6) 0.2942(17) 0.049(5) Uani 0.314(14) 1 d D . P A 2
H6SC H 0.580237 0.828583 0.347777 0.058 Uiso 0.314(14) 1 calc R U P A 2
H6SD H 0.502003 0.828581 0.249287 0.058 Uiso 0.314(14) 1 calc R U P A 2
C7S' C 0.6172(9) 0.7566(9) 0.2551(12) 0.042(4) Uani 0.314(14) 1 d D . P A 2
H7SC H 0.586174 0.739090 0.192013 0.050 Uiso 0.314(14) 1 calc R U P A 2
H7SD H 0.666905 0.796759 0.257599 0.050 Uiso 0.314(14) 1 calc R U P A 2
C8S C 0.65486(17) 0.68217(15) 0.31500(18) 0.0266(5) Uani 1 1 d D . . . .
H8SA H 0.655164 0.655873 0.258482 0.032 Uiso 0.686(14) 1 calc R U P A 1
H8SB H 0.714033 0.669428 0.363059 0.032 Uiso 0.686(14) 1 calc R U P A 1
H8SC H 0.676620 0.638615 0.282494 0.032 Uiso 0.314(14) 1 calc R U P A 2
H8SD H 0.706800 0.698845 0.369127 0.032 Uiso 0.314(14) 1 calc R U P A 2
O3S O 0.4812(11) 1.0760(10) 0.5513(11) 0.119(5) Uani 0.25 1 d D U P B -1
C9S C 0.4245(14) 1.0012(11) 0.5427(18) 0.102(6) Uani 0.25 1 d D U P B -1
H9S1 H 0.367068 1.004956 0.490076 0.123 Uiso 0.25 1 calc R U P B -1
H9S2 H 0.408478 0.991608 0.597459 0.123 Uiso 0.25 1 calc R U P B -1
C10S C 0.4878(18) 0.9335(14) 0.530(2) 0.079(5) Uani 0.25 1 d D U P B -1
H10A H 0.452083 0.892179 0.485408 0.095 Uiso 0.25 1 calc R U P B -1
H10B H 0.518479 0.904252 0.587766 0.095 Uiso 0.25 1 calc R U P B -1
C11S C 0.5590(13) 0.9758(11) 0.4980(14) 0.082(5) Uani 0.25 1 d D U P B -1
H11B H 0.621650 0.970597 0.543169 0.098 Uiso 0.25 1 calc R U P B -1
H11C H 0.559103 0.951326 0.440597 0.098 Uiso 0.25 1 calc R U P B -1
C12S C 0.528(2) 1.0660(13) 0.486(2) 0.095(7) Uani 0.25 1 d D U P B -1
H12D H 0.581726 1.104245 0.498877 0.114 Uiso 0.25 1 calc R U P B -1
H12E H 0.485597 1.076493 0.424001 0.114 Uiso 0.25 1 calc R U P B -1
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'
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'
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
N2 Dy1 N1 74.00(7) . . ?
N2 Dy1 O2S 92.07(6) . . ?
N1 Dy1 O2S 95.20(6) . . ?
N2 Dy1 O1S 161.69(6) . . ?
N1 Dy1 O1S 87.83(6) . . ?
O2S Dy1 O1S 87.24(6) . . ?
N2 Dy1 Cl1 103.01(5) . . ?
N1 Dy1 Cl1 107.74(5) . . ?
O2S Dy1 Cl1 155.21(4) . . ?
O1S Dy1 Cl1 84.42(4) . . ?
N2 Dy1 Cl1 112.83(5) . 3_666 ?
N1 Dy1 Cl1 172.71(5) . 3_666 ?
O2S Dy1 Cl1 82.27(4) . 3_666 ?
O1S Dy1 Cl1 85.22(4) . 3_666 ?
Cl1 Dy1 Cl1 73.808(18) . 3_666 ?
Dy1 Cl1 Dy1 106.189(18) . 3_666 ?
C1 N1 C5 117.69(19) . . ?
C1 N1 Dy1 113.78(15) . . ?
C5 N1 Dy1 128.22(15) . . ?
C2 N2 C17 114.94(19) . . ?
C2 N2 Dy1 113.79(15) . . ?
C17 N2 Dy1 130.73(14) . . ?
C2 C1 N1 117.3(2) . . ?
C2 C1 C3 122.7(2) . . ?
N1 C1 C3 119.7(2) . . ?
C1 C2 N2 118.0(2) . . ?
C1 C2 C4 123.0(2) . . ?
N2 C2 C4 118.5(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 119.1(2) . . ?
C6 C5 N1 120.7(2) . . ?
C10 C5 N1 120.2(2) . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 C11 119.8(2) . . ?
C5 C6 C11 121.4(2) . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C8 C9 C10 122.1(3) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 119.0 . . ?
C9 C10 C5 118.8(3) . . ?
C9 C10 C14 120.5(3) . . ?
C5 C10 C14 120.7(2) . . ?
C6 C11 C12 112.4(2) . . ?
C6 C11 C13 111.9(2) . . ?
C12 C11 C13 110.3(3) . . ?
C6 C11 H11A 107.3 . . ?
C12 C11 H11A 107.3 . . ?
C13 C11 H11A 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 113.8(3) . . ?
C15 C14 C16 110.9(3) . . ?
C10 C14 C16 109.8(2) . . ?
C15 C14 H14A 107.4 . . ?
C10 C14 H14A 107.4 . . ?
C16 C14 H14A 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.1(2) . . ?
C22 C17 N2 120.9(2) . . ?
C18 C17 N2 120.0(2) . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 C23 118.6(2) . . ?
C17 C18 C23 122.2(2) . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C19 C20 C21 119.4(3) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C22 121.5(3) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C21 C22 C17 119.3(3) . . ?
C21 C22 C26 119.1(3) . . ?
C17 C22 C26 121.6(2) . . ?
C18 C23 C24 113.6(2) . . ?
C18 C23 C25 110.7(3) . . ?
C24 C23 C25 109.3(2) . . ?
C18 C23 H23A 107.7 . . ?
C24 C23 H23A 107.7 . . ?
C25 C23 H23A 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C22 111.9(2) . . ?
C27 C26 C28 108.3(3) . . ?
C22 C26 C28 111.9(3) . . ?
C27 C26 H26A 108.2 . . ?
C22 C26 H26A 108.2 . . ?
C28 C26 H26A 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4S O1S C1S 102.76(19) . . ?
C4S O1S Dy1 125.03(14) . . ?
C1S O1S Dy1 128.58(15) . . ?
O1S C1S C2S 104.6(2) . . ?
O1S C1S H1SA 110.8 . . ?
C2S C1S H1SA 110.8 . . ?
O1S C1S H1SB 110.8 . . ?
C2S C1S H1SB 110.8 . . ?
H1SA C1S H1SB 108.9 . . ?
C1S C2S C3S 104.6(2) . . ?
C1S C2S H2SA 110.8 . . ?
C3S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
H2SA C2S H2SB 108.9 . . ?
C4S C3S C2S 103.8(2) . . ?
C4S C3S H3SA 111.0 . . ?
C2S C3S H3SA 111.0 . . ?
C4S C3S H3SB 111.0 . . ?
C2S C3S H3SB 111.0 . . ?
H3SA C3S H3SB 109.0 . . ?
O1S C4S C3S 105.0(2) . . ?
O1S C4S H4SA 110.8 . . ?
C3S C4S H4SA 110.8 . . ?
O1S C4S H4SB 110.8 . . ?
C3S C4S H4SB 110.8 . . ?
H4SA C4S H4SB 108.8 . . ?
C5S O2S C8S 108.60(17) . . ?
C5S O2S Dy1 132.19(14) . . ?
C8S O2S Dy1 118.26(13) . . ?
O2S C5S C6S 105.0(4) . . ?
O2S C5S C6S' 106.6(8) . . ?
O2S C5S H5SA 110.7 . . ?
C6S C5S H5SA 110.7 . . ?
O2S C5S H5SB 110.7 . . ?
C6S C5S H5SB 110.7 . . ?
H5SA C5S H5SB 108.8 . . ?
O2S C5S H5SC 110.4 . . ?
C6S' C5S H5SC 110.4 . . ?
O2S C5S H5SD 110.4 . . ?
C6S' C5S H5SD 110.4 . . ?
H5SC C5S H5SD 108.6 . . ?
C5S C6S C7S 102.8(4) . . ?
C5S C6S H6SA 111.2 . . ?
C7S C6S H6SA 111.2 . . ?
C5S C6S H6SB 111.2 . . ?
C7S C6S H6SB 111.2 . . ?
H6SA C6S H6SB 109.1 . . ?
C8S C7S C6S 101.5(5) . . ?
C8S C7S H7SA 111.5 . . ?
C6S C7S H7SA 111.5 . . ?
C8S C7S H7SB 111.5 . . ?
C6S C7S H7SB 111.5 . . ?
H7SA C7S H7SB 109.3 . . ?
C5S C6S' C7S' 101.7(7) . . ?
C5S C6S' H6SC 111.4 . . ?
C7S' C6S' H6SC 111.4 . . ?
C5S C6S' H6SD 111.4 . . ?
C7S' C6S' H6SD 111.4 . . ?
H6SC C6S' H6SD 109.3 . . ?
C8S C7S' C6S' 103.3(12) . . ?
C8S C7S' H7SC 111.1 . . ?
C6S' C7S' H7SC 111.1 . . ?
C8S C7S' H7SD 111.1 . . ?
C6S' C7S' H7SD 111.1 . . ?
H7SC C7S' H7SD 109.1 . . ?
O2S C8S C7S 105.5(2) . . ?
O2S C8S C7S' 104.6(5) . . ?
O2S C8S H8SA 110.6 . . ?
C7S C8S H8SA 110.6 . . ?
O2S C8S H8SB 110.6 . . ?
C7S C8S H8SB 110.6 . . ?
H8SA C8S H8SB 108.8 . . ?
O2S C8S H8SC 110.8 . . ?
C7S' C8S H8SC 110.8 . . ?
O2S C8S H8SD 110.8 . . ?
C7S' C8S H8SD 110.8 . . ?
H8SC C8S H8SD 108.9 . . ?
C12S O3S C9S 106(2) . . ?
O3S C9S C10S 102.1(17) . . ?
O3S C9S H9S1 111.3 . . ?
C10S C9S H9S1 111.3 . . ?
O3S C9S H9S2 111.3 . . ?
C10S C9S H9S2 111.3 . . ?
H9S1 C9S H9S2 109.2 . . ?
C9S C10S C11S 107.1(15) . . ?
C9S C10S H10A 110.3 . . ?
C11S C10S H10A 110.3 . . ?
C9S C10S H10B 110.3 . . ?
C11S C10S H10B 110.3 . . ?
H10A C10S H10B 108.6 . . ?
C12S C11S C10S 103.8(12) . . ?
C12S C11S H11B 111.0 . . ?
C10S C11S H11B 111.0 . . ?
C12S C11S H11C 111.0 . . ?
C10S C11S H11C 111.0 . . ?
H11B C11S H11C 109.0 . . ?
O3S C12S C11S 102.8(13) . . ?
O3S C12S H12D 111.2 . . ?
C11S C12S H12D 111.2 . . ?
O3S C12S H12E 111.2 . . ?
C11S C12S H12E 111.2 . . ?
H12D C12S H12E 109.1 . . ?
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
Dy1 N2 2.225(2) . ?
Dy1 N1 2.2515(19) . ?
Dy1 O2S 2.4037(16) . ?
Dy1 O1S 2.4300(16) . ?
Dy1 Cl1 2.7365(5) . ?
Dy1 Cl1 2.8353(5) 3_666 ?
N1 C1 1.417(3) . ?
N1 C5 1.427(3) . ?
N2 C2 1.426(3) . ?
N2 C17 1.431(3) . ?
C1 C2 1.373(4) . ?
C1 C3 1.489(3) . ?
C2 C4 1.493(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.417(4) . ?
C5 C10 1.419(4) . ?
C6 C7 1.402(4) . ?
C6 C11 1.518(4) . ?
C7 C8 1.374(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.378(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.392(4) . ?
C9 H9A 0.9500 . ?
C10 C14 1.521(4) . ?
C11 C12 1.532(4) . ?
C11 C13 1.533(4) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.519(4) . ?
C14 C16 1.545(4) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.409(4) . ?
C17 C18 1.413(4) . ?
C18 C19 1.396(4) . ?
C18 C23 1.513(4) . ?
C19 C20 1.371(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.393(4) . ?
C21 H21A 0.9500 . ?
C22 C26 1.524(4) . ?
C23 C24 1.524(4) . ?
C23 C25 1.537(4) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.520(4) . ?
C26 C28 1.534(5) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1S C4S 1.448(3) . ?
O1S C1S 1.450(3) . ?
C1S C2S 1.517(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.520(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.519(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.462(3) . ?
O2S C8S 1.464(3) . ?
C5S C6S 1.510(5) . ?
C5S C6S' 1.512(5) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S H5SC 0.9900 . ?
C5S H5SD 0.9900 . ?
C6S C7S 1.514(5) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.503(4) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C6S' C7S' 1.514(6) . ?
C6S' H6SC 0.9900 . ?
C6S' H6SD 0.9900 . ?
C7S' C8S 1.512(5) . ?
C7S' H7SC 0.9900 . ?
C7S' H7SD 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S H8SC 0.9900 . ?
C8S H8SD 0.9900 . ?
O3S C12S 1.459(6) . ?
O3S C9S 1.460(6) . ?
C9S C10S 1.514(6) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S C11S 1.515(6) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.514(6) . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C12S H12D 0.9900 . ?
C12S H12E 0.9900 . ?
