#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:02:18 +0200 (vie 05 de jun de 2020) $
#$Revision: 252841 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/43/7704327.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_7704327
loop_
_publ_author_name
'Salinas-Uber, Jorge'
'Barrios, Leoní A'
'Roubeau, Olivier'
'Aromí, Guillem'
_publ_section_title
;
 Two [Ln₄] molecular rings folded as compact tetrahedra.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7182
_journal_page_last               7188
_journal_paper_doi               10.1039/d0dt01259a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C116 H104 Cl4 Dy4 N24 O12 S8, 16(C5 H5 N), H2 O'
_chemical_formula_sum            'C196 H186 Cl4 Dy4 N40 O13 S8'
_chemical_formula_weight         4358.12
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-05 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.8408(13)
_cell_length_b                   36.8408(13)
_cell_length_c                   14.8390(10)
_cell_measurement_reflns_used    5488
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.9300
_cell_measurement_theta_min      3.0920
_cell_volume                     20140.2(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '/p and /w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         3.087
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       lath
_exptl_crystal_F_000             8824
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0656P)²+259.7452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5005
_reflns_number_total             7220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01259a2.cif
_cod_data_source_block           JSU-S2-Dy
_cod_depositor_comments
'Adding full bibliography for 7704327--7704328.cif.'
_cod_original_cell_volume        20140(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7704327
_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   0.680
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
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 0.42886(2) 0.12302(2) 0.67597(4) 0.0610(2) Uani 1 1 d D . . . .
S1 S 0.46713(10) 0.03218(8) 0.9918(2) 0.0764(9) Uani 1 1 d . . . . .
S2 S 0.47319(7) 0.19493(8) 1.0590(2) 0.0638(8) Uani 1 1 d . . . . .
O1 O 0.42952(19) 0.10607(18) 0.8229(5) 0.0608(19) Uani 1 1 d . . . . .
O2 O 0.39014(19) 0.2605(2) 1.0870(5) 0.066(2) Uani 1 1 d . . . . .
O1W O 0.500000 0.250000 0.875000 0.095(6) Uani 1 4 d DS T P . .
H1W H 0.477(2) 0.252(9) 0.903(12) 0.142 Uiso 0.5 1 d D U P . .
Cl1 Cl 0.3745(3) 0.0773(3) 0.6353(9) 0.091(3) Uani 0.596(14) 1 d D U P A 1
O3 O 0.4072(4) 0.1650(5) 0.5634(13) 0.060(4) Uani 0.596(14) 1 d D U P A 1
Cl2 Cl 0.4245(4) 0.1757(3) 0.5477(7) 0.073(4) Uani 0.404(14) 1 d D U P A 2
O4 O 0.3812(11) 0.0833(11) 0.622(3) 0.085(10) Uiso 0.404(14) 1 d D U P A 2
N1 N 0.4591(3) 0.0903(2) 0.5409(6) 0.080(3) Uani 1 1 d . . . . .
N2 N 0.4656(3) 0.0682(2) 0.7104(7) 0.061(2) Uani 1 1 d . . . . .
N3 N 0.4690(3) 0.0571(2) 0.8002(6) 0.066(3) Uani 1 1 d . . . . .
N4 N 0.4408(2) 0.2669(2) 0.9967(6) 0.053(2) Uani 1 1 d D . . . .
N5 N 0.4296(2) 0.3021(3) 0.9893(6) 0.056(2) Uani 1 1 d . . . . .
N6 N 0.4086(2) 0.3723(2) 0.9898(6) 0.060(2) Uani 1 1 d . . . . .
C1 C 0.4541(5) 0.1012(4) 0.4564(11) 0.119(4) Uani 1 1 d . U . . .
H1A H 0.436192 0.119002 0.443194 0.143 Uiso 1 1 calc R U . . .
C2 C 0.4748(5) 0.0865(4) 0.3876(12) 0.122(4) Uani 1 1 d . U . . .
H2A H 0.470572 0.093959 0.327199 0.147 Uiso 1 1 calc R U . . .
C3 C 0.5012(5) 0.0617(4) 0.4051(10) 0.120(4) Uani 1 1 d . U . . .
H3A H 0.517112 0.053543 0.358814 0.144 Uiso 1 1 calc R U . . .
C4 C 0.5043(5) 0.0487(4) 0.4911(10) 0.113(4) Uani 1 1 d . U . . .
H4A H 0.520508 0.029423 0.504598 0.136 Uiso 1 1 calc R U . . .
C5 C 0.4835(4) 0.0640(3) 0.5575(9) 0.080(4) Uani 1 1 d . . . . .
C6 C 0.4855(4) 0.0514(3) 0.6513(8) 0.076(4) Uani 1 1 d . . . . .
H6A H 0.500762 0.031674 0.668021 0.092 Uiso 1 1 calc R U . . .
C7 C 0.4479(3) 0.0789(3) 0.8507(7) 0.050(3) Uani 1 1 d . . . . .
C8 C 0.4452(3) 0.0691(3) 0.9456(8) 0.064(3) Uani 1 1 d . . . . .
C9 C 0.4269(3) 0.0879(3) 1.0088(8) 0.065(3) Uani 1 1 d . . . . .
H9A H 0.413683 0.109469 0.996002 0.077 Uiso 1 1 calc R U . . .
C10 C 0.4292(4) 0.0722(3) 1.0977(9) 0.075(4) Uani 1 1 d . . . . .
C11 C 0.4500(3) 0.0415(3) 1.0975(9) 0.075(4) Uani 1 1 d . . . . .
C12 C 0.4609(4) 0.0186(3) 1.1773(8) 0.094(5) Uani 1 1 d . . . . .
H12A H 0.440041 0.004237 1.197492 0.141 Uiso 1 1 calc R U . . .
H12B H 0.469093 0.034348 1.226478 0.141 Uiso 1 1 calc R U . . .
H12C H 0.480691 0.002239 1.159796 0.141 Uiso 1 1 calc R U . . .
C13 C 0.4116(4) 0.0890(4) 1.1752(9) 0.084(4) Uani 1 1 d . . . . .
C14 C 0.3893(5) 0.0658(4) 1.2394(11) 0.131(7) Uani 1 1 d . . . . .
H14A H 0.404880 0.048564 1.272773 0.157 Uiso 1 1 calc R U . . .
H14B H 0.370351 0.052064 1.206547 0.157 Uiso 1 1 calc R U . . .
C15 C 0.3719(5) 0.0943(4) 1.3044(11) 0.125(6) Uani 1 1 d . . . . .
H15A H 0.345126 0.093804 1.299474 0.150 Uiso 1 1 calc R U . . .
H15B H 0.378715 0.089020 1.367626 0.150 Uiso 1 1 calc R U . . .
C16 C 0.3868(4) 0.1322(4) 1.2757(10) 0.108(5) Uani 1 1 d . . . . .
H16A H 0.366721 0.148919 1.259764 0.129 Uiso 1 1 calc R U . . .
H16B H 0.401423 0.143272 1.324449 0.129 Uiso 1 1 calc R U . . .
C17 C 0.4099(3) 0.1239(4) 1.1946(8) 0.075(4) Uani 1 1 d . . . . .
C18 C 0.4279(3) 0.1536(3) 1.1468(8) 0.063(3) Uani 1 1 d . . . . .
C19 C 0.4099(3) 0.1874(3) 1.1243(8) 0.066(3) Uani 1 1 d . . . . .
H19A H 0.385520 0.192240 1.141031 0.080 Uiso 1 1 calc R U . . .
C20 C 0.4304(3) 0.2116(3) 1.0776(8) 0.062(3) Uani 1 1 d . . . . .
C21 C 0.4630(3) 0.1557(3) 1.1154(7) 0.062(3) Uani 1 1 d . . . . .
C22 C 0.4932(3) 0.1286(3) 1.1265(9) 0.080(4) Uani 1 1 d . . . . .
H22A H 0.488895 0.114022 1.180774 0.121 Uiso 1 1 calc R U . . .
H22B H 0.516384 0.141386 1.132219 0.121 Uiso 1 1 calc R U . . .
H22C H 0.493969 0.112586 1.073726 0.121 Uiso 1 1 calc R U . . .
C23 C 0.4197(3) 0.2486(3) 1.0521(7) 0.055(3) Uani 1 1 d . . . . .
C24 C 0.4473(3) 0.3242(3) 0.9414(7) 0.057(3) Uani 1 1 d . . . . .
H24A H 0.467201 0.315892 0.906355 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4373(3) 0.3616(3) 0.9398(7) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.4574(3) 0.3867(3) 0.8897(8) 0.073(3) Uani 1 1 d . . . . .
H26A H 0.477491 0.378811 0.854595 0.088 Uiso 1 1 calc R U . . .
C27 C 0.4480(4) 0.4227(4) 0.8915(10) 0.096(4) Uani 1 1 d . . . . .
H27A H 0.461139 0.440061 0.857105 0.115 Uiso 1 1 calc R U . . .
C28 C 0.4191(4) 0.4331(3) 0.9445(10) 0.092(4) Uani 1 1 d . . . . .
H28A H 0.412573 0.458026 0.948354 0.110 Uiso 1 1 calc R U . . .
C29 C 0.3999(4) 0.4076(3) 0.9918(9) 0.080(4) Uani 1 1 d . . . . .
H29A H 0.379680 0.415116 1.026954 0.096 Uiso 1 1 calc R U . . .
N1S N 0.4090(4) -0.0134(2) 0.7159(9) 0.174(5) Uani 1 1 d G U . . .
C1S C 0.4339(3) -0.0206(3) 0.7840(9) 0.145(4) Uani 1 1 d G U . . .
H1SA H 0.447548 -0.001414 0.809928 0.173 Uiso 1 1 calc R U . . .
C2S C 0.4388(3) -0.0560(3) 0.8143(8) 0.141(4) Uani 1 1 d G U . . .
H2SA H 0.455750 -0.060963 0.860865 0.170 Uiso 1 1 calc R U . . .
C3S C 0.4188(4) -0.0841(2) 0.7764(9) 0.143(4) Uani 1 1 d G U . . .
H3SA H 0.422099 -0.108319 0.797114 0.171 Uiso 1 1 calc R U . . .
C4S C 0.3939(4) -0.0769(3) 0.7083(9) 0.178(5) Uani 1 1 d G U . . .
H4SA H 0.380246 -0.096126 0.682425 0.214 Uiso 1 1 calc R U . . .
C5S C 0.3890(4) -0.0415(4) 0.6780(9) 0.185(5) Uani 1 1 d G U . . .
H5SB H 0.372044 -0.036577 0.631487 0.222 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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
O1 Dy1 O2 98.2(3) . 12_657 ?
O1 Dy1 O3 147.8(4) . . ?
O2 Dy1 O3 94.9(4) 12_657 . ?
O1 Dy1 O4 99.2(12) . . ?
O2 Dy1 O4 146.2(13) 12_657 . ?
O1 Dy1 N2 64.7(3) . . ?
O2 Dy1 N2 73.4(3) 12_657 . ?
O3 Dy1 N2 147.5(5) . . ?
O4 Dy1 N2 88.3(12) . . ?
O1 Dy1 N5 75.3(3) . 12_657 ?
O2 Dy1 N5 63.4(3) 12_657 12_657 ?
O3 Dy1 N5 84.7(4) . 12_657 ?
O4 Dy1 N5 149.6(13) . 12_657 ?
N2 Dy1 N5 114.6(3) . 12_657 ?
O1 Dy1 N1 127.6(3) . . ?
O2 Dy1 N1 69.5(3) 12_657 . ?
O3 Dy1 N1 84.6(5) . . ?
O4 Dy1 N1 77.0(13) . . ?
N2 Dy1 N1 63.0(3) . . ?
N5 Dy1 N1 130.4(3) 12_657 . ?
O1 Dy1 N6 71.7(3) . 12_657 ?
O2 Dy1 N6 126.6(3) 12_657 12_657 ?
O3 Dy1 N6 76.8(5) . 12_657 ?
O4 Dy1 N6 86.5(13) . 12_657 ?
N2 Dy1 N6 134.6(3) . 12_657 ?
N5 Dy1 N6 63.3(3) 12_657 12_657 ?
N1 Dy1 N6 156.0(3) . 12_657 ?
O1 Dy1 Cl1 92.9(3) . . ?
O2 Dy1 Cl1 150.0(3) 12_657 . ?
O3 Dy1 Cl1 90.0(5) . . ?
N2 Dy1 Cl1 86.7(3) . . ?
N5 Dy1 Cl1 146.5(4) 12_657 . ?
N1 Dy1 Cl1 81.7(4) . . ?
N6 Dy1 Cl1 83.3(4) 12_657 . ?
O1 Dy1 Cl2 150.3(3) . . ?
O2 Dy1 Cl2 78.8(3) 12_657 . ?
O4 Dy1 Cl2 99.0(12) . . ?
N2 Dy1 Cl2 139.1(3) . . ?
N5 Dy1 Cl2 77.1(3) 12_657 . ?
N1 Dy1 Cl2 79.5(3) . . ?
N6 Dy1 Cl2 86.2(3) 12_657 . ?
C8 S1 C11 91.9(6) . . ?
C21 S2 C20 91.2(5) . . ?
C7 O1 Dy1 122.1(7) . . ?
C23 O2 Dy1 121.6(7) . 11_667 ?
C1 N1 C5 119.0(12) . . ?
C1 N1 Dy1 121.9(9) . . ?
C5 N1 Dy1 118.8(8) . . ?
C6 N2 N3 116.8(10) . . ?
C6 N2 Dy1 123.8(8) . . ?
N3 N2 Dy1 118.9(7) . . ?
C7 N3 N2 107.6(9) . . ?
C23 N4 N5 110.9(9) . . ?
C24 N5 N4 120.0(9) . . ?
C24 N5 Dy1 121.8(8) . 11_667 ?
N4 N5 Dy1 118.2(6) . 11_667 ?
C29 N6 C25 118.9(10) . . ?
C29 N6 Dy1 124.7(8) . 11_667 ?
C25 N6 Dy1 116.3(7) . 11_667 ?
N1 C1 C2 120.0(15) . . ?
N1 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C3 C2 C1 121.1(16) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 118.1(16) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C3 C4 C5 118.8(15) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 122.6(13) . . ?
N1 C5 C6 115.9(13) . . ?
C4 C5 C6 121.4(12) . . ?
N2 C6 C5 117.2(11) . . ?
N2 C6 H6A 121.4 . . ?
C5 C6 H6A 121.4 . . ?
O1 C7 N3 126.6(10) . . ?
O1 C7 C8 118.0(10) . . ?
N3 C7 C8 115.4(10) . . ?
C9 C8 C7 125.4(10) . . ?
C9 C8 S1 111.4(9) . . ?
C7 C8 S1 123.2(9) . . ?
C8 C9 C10 113.5(10) . . ?
C8 C9 H9A 123.2 . . ?
C10 C9 H9A 123.2 . . ?
C11 C10 C9 111.3(11) . . ?
C11 C10 C13 127.2(12) . . ?
C9 C10 C13 121.5(11) . . ?
C10 C11 C12 127.6(12) . . ?
C10 C11 S1 111.9(9) . . ?
C12 C11 S1 120.3(9) . . ?
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 . . ?
C17 C13 C10 127.4(12) . . ?
C17 C13 C14 112.8(12) . . ?
C10 C13 C14 119.6(13) . . ?
C13 C14 C15 103.3(12) . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C16 C15 C14 106.8(12) . . ?
C16 C15 H15A 110.4 . . ?
C14 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C17 C16 C15 103.6(12) . . ?
C17 C16 H16A 111.0 . . ?
C15 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
C15 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
C13 C17 C18 127.1(12) . . ?
C13 C17 C16 113.5(11) . . ?
C18 C17 C16 119.4(12) . . ?
C21 C18 C19 107.5(10) . . ?
C21 C18 C17 129.2(10) . . ?
C19 C18 C17 123.2(10) . . ?
C20 C19 C18 115.3(10) . . ?
C20 C19 H19A 122.3 . . ?
C18 C19 H19A 122.3 . . ?
C19 C20 C23 126.2(10) . . ?
C19 C20 S2 111.0(8) . . ?
C23 C20 S2 122.6(8) . . ?
C18 C21 C22 128.2(11) . . ?
C18 C21 S2 114.9(8) . . ?
C22 C21 S2 116.8(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 N4 125.3(10) . . ?
O2 C23 C20 116.2(9) . . ?
N4 C23 C20 118.5(10) . . ?
N5 C24 C25 120.0(11) . . ?
N5 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
N6 C25 C26 120.9(11) . . ?
N6 C25 C24 118.3(10) . . ?
C26 C25 C24 120.7(11) . . ?
C27 C26 C25 119.7(13) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 118.4(13) . . ?
C26 C27 H27A 120.8 . . ?
C28 C27 H27A 120.8 . . ?
C29 C28 C27 120.0(13) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
N6 C29 C28 122.0(13) . . ?
N6 C29 H29A 119.0 . . ?
C28 C29 H29A 119.0 . . ?
C1S N1S C5S 120.0 . . ?
C2S C1S N1S 120.0 . . ?
C2S C1S H1SA 120.0 . . ?
N1S C1S H1SA 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C4S C5S N1S 120.0 . . ?
C4S C5S H5SB 120.0 . . ?
N1S C5S H5SB 120.0 . . ?
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 O1 2.268(7) . ?
Dy1 O2 2.330(7) 12_657 ?
Dy1 O3 2.412(19) . ?
Dy1 O4 2.42(2) . ?
Dy1 N2 2.484(9) . ?
Dy1 N5 2.533(9) 12_657 ?
Dy1 N1 2.591(10) . ?
Dy1 N6 2.615(9) 12_657 ?
Dy1 Cl1 2.686(8) . ?
Dy1 Cl2 2.723(9) . ?
S1 C8 1.724(11) . ?
S1 C11 1.725(14) . ?
S2 C21 1.711(12) . ?
S2 C20 1.713(11) . ?
O1 C7 1.277(12) . ?
O2 C23 1.282(12) . ?
O1W H1W 0.95(2) . ?
N1 C1 1.331(16) . ?
N1 C5 1.342(15) . ?
N2 C6 1.302(14) . ?
N2 N3 1.400(12) . ?
N3 C7 1.346(13) . ?
N4 C23 1.319(12) . ?
N4 N5 1.365(11) . ?
N5 C24 1.261(12) . ?
N6 C29 1.337(14) . ?
N6 C25 1.352(13) . ?
C1 C2 1.39(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.36(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.368(19) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.469(16) . ?
C6 H6A 0.9500 . ?
C7 C8 1.458(15) . ?
C8 C9 1.347(15) . ?
C9 C10 1.444(16) . ?
C9 H9A 0.9500 . ?
C10 C11 1.365(15) . ?
C10 C13 1.460(17) . ?
C11 C12 1.510(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C17 1.317(17) . ?
C13 C14 1.521(18) . ?
C14 C15 1.56(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.559(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.507(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.462(16) . ?
C18 C21 1.375(14) . ?
C18 C19 1.448(14) . ?
C19 C20 1.358(14) . ?
C19 H19A 0.9500 . ?
C20 C23 1.470(14) . ?
C21 C22 1.507(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.427(15) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(15) . ?
C26 C27 1.372(17) . ?
C26 H26A 0.9500 . ?
C27 C28 1.378(18) . ?
C27 H27A 0.9500 . ?
C28 C29 1.373(17) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
N1S C1S 1.3900 . ?
N1S C5S 1.3900 . ?
C1S C2S 1.3900 . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S H5SB 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1W N4 0.95(2) 2.00(4) 2.898(8) 158(10) . yes
