# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-dydadcl1
_database_code_depnum_ccdc_archive 'CCDC 2004738'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H104 Cl2 Dy2 N4 O4'
_chemical_formula_sum            'C68 H104 Cl2 Dy2 N4 O4'
_chemical_formula_weight         1437.45

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.2467(7)
_cell_length_b                   15.3525(5)
_cell_length_c                   23.2322(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6864.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9406
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      33.22

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.285
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3635
_exptl_absorpt_correction_T_max  0.5436
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109203
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10040
_reflns_number_gt                8566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       'Saint 8.38a'
_computing_data_reduction        'Saint 8.38a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    'Diamond 2.1, Mercury 4.3.1'
_computing_publication_material  'Diamond 2.1, Mercury 4.3.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+5.5133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10040
_refine_ls_number_parameters     425
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0480
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.59612(2) 0.46668(2) 0.45965(2) 0.01051(2) Uani 1 1 d . . . . .
Cl1 Cl 0.54177(2) 0.52308(3) 0.56316(2) 0.01845(8) Uani 1 1 d . . . . .
N1 N 0.61812(7) 0.32464(9) 0.47469(6) 0.0133(3) Uani 1 1 d . . . . .
N2 N 0.63824(7) 0.42050(9) 0.37496(6) 0.0140(3) Uani 1 1 d . . . . .
C1 C 0.65737(9) 0.29027(11) 0.42840(7) 0.0157(3) Uani 1 1 d . . . . .
H1 H 0.6785(11) 0.2370(14) 0.4327(9) 0.021(5) Uiso 1 1 d . . . . .
C2 C 0.66664(8) 0.33668(11) 0.37993(7) 0.0153(3) Uani 1 1 d . . . . .
H2 H 0.6944(11) 0.3147(13) 0.3488(9) 0.023(5) Uiso 1 1 d . . . . .
C3 C 0.59115(8) 0.26074(10) 0.51283(7) 0.0129(3) Uani 1 1 d . . . . .
C4 C 0.61119(8) 0.25992(11) 0.57170(7) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.58415(9) 0.19603(11) 0.60807(7) 0.0179(3) Uani 1 1 d . . . . .
H5A H 0.597587 0.195525 0.647413 0.021 Uiso 1 1 calc R U . . .
C6 C 0.53833(9) 0.13346(11) 0.58836(8) 0.0198(3) Uani 1 1 d . . . . .
H6A H 0.520499 0.090495 0.613817 0.024 Uiso 1 1 calc R U . . .
C7 C 0.51877(9) 0.13426(11) 0.53102(7) 0.0189(3) Uani 1 1 d . . . . .
H7A H 0.487497 0.091080 0.517354 0.023 Uiso 1 1 calc R U . . .
C8 C 0.54385(9) 0.19686(11) 0.49281(7) 0.0164(3) Uani 1 1 d . . . . .
C9 C 0.66389(9) 0.32399(11) 0.59534(7) 0.0173(3) Uani 1 1 d . . . . .
H9A H 0.667711 0.373153 0.567284 0.021 Uiso 1 1 calc R U . . .
C10 C 0.73538(10) 0.28075(13) 0.59954(10) 0.0322(5) Uani 1 1 d . . . . .
H10A H 0.769318 0.323060 0.613940 0.048 Uiso 1 1 calc R U . . .
H10B H 0.749689 0.260362 0.561367 0.048 Uiso 1 1 calc R U . . .
H10C H 0.732910 0.231143 0.626012 0.048 Uiso 1 1 calc R U . . .
C11 C 0.64305(11) 0.36260(13) 0.65350(8) 0.0264(4) Uani 1 1 d . . . . .
H11A H 0.676493 0.407738 0.664550 0.040 Uiso 1 1 calc R U . . .
H11B H 0.642727 0.316522 0.682691 0.040 Uiso 1 1 calc R U . . .
H11C H 0.596575 0.388289 0.650535 0.040 Uiso 1 1 calc R U . . .
C12 C 0.51759(9) 0.19583(12) 0.43095(7) 0.0197(3) Uani 1 1 d . . . . .
H12A H 0.544802 0.239994 0.408745 0.024 Uiso 1 1 calc R U . . .
C13 C 0.52931(12) 0.10671(13) 0.40259(8) 0.0300(4) Uani 1 1 d . . . . .
H13A H 0.516034 0.109733 0.361913 0.045 Uiso 1 1 calc R U . . .
H13B H 0.500899 0.062741 0.422109 0.045 Uiso 1 1 calc R U . . .
H13C H 0.578477 0.090774 0.405639 0.045 Uiso 1 1 calc R U . . .
C14 C 0.44100(10) 0.22179(15) 0.42809(9) 0.0304(4) Uani 1 1 d . . . . .
H14A H 0.425374 0.220818 0.387942 0.046 Uiso 1 1 calc R U . . .
H14B H 0.435221 0.280592 0.443783 0.046 Uiso 1 1 calc R U . . .
H14C H 0.413284 0.180592 0.450696 0.046 Uiso 1 1 calc R U . . .
C15 C 0.63112(9) 0.45471(10) 0.31815(7) 0.0147(3) Uani 1 1 d . . . . .
C16 C 0.68157(9) 0.51244(11) 0.29538(7) 0.0182(3) Uani 1 1 d . . . . .
C17 C 0.67055(11) 0.54962(13) 0.24142(8) 0.0255(4) Uani 1 1 d . . . . .
H17A H 0.704320 0.588304 0.226046 0.031 Uiso 1 1 calc R U . . .
C18 C 0.61143(11) 0.53133(14) 0.20980(8) 0.0286(4) Uani 1 1 d . . . . .
H18A H 0.604316 0.558069 0.173398 0.034 Uiso 1 1 calc R U . . .
C19 C 0.56279(10) 0.47385(13) 0.23155(8) 0.0252(4) Uani 1 1 d . . . . .
H19A H 0.522370 0.461200 0.209618 0.030 Uiso 1 1 calc R U . . .
C20 C 0.57173(9) 0.43408(12) 0.28494(7) 0.0187(3) Uani 1 1 d . . . . .
C21 C 0.74798(10) 0.53128(12) 0.32816(8) 0.0227(4) Uani 1 1 d . . . . .
H21A H 0.737181 0.527061 0.370170 0.027 Uiso 1 1 calc R U . . .
C22 C 0.80291(11) 0.46309(14) 0.31454(11) 0.0366(5) Uani 1 1 d . . . . .
H22A H 0.845099 0.475454 0.336696 0.055 Uiso 1 1 calc R U . . .
H22B H 0.813671 0.464648 0.273322 0.055 Uiso 1 1 calc R U . . .
H22C H 0.785344 0.405230 0.324825 0.055 Uiso 1 1 calc R U . . .
C23 C 0.77890(11) 0.62166(13) 0.31712(9) 0.0291(4) Uani 1 1 d . . . . .
H23A H 0.816844 0.632350 0.344342 0.044 Uiso 1 1 calc R U . . .
H23B H 0.742794 0.665991 0.322263 0.044 Uiso 1 1 calc R U . . .
H23C H 0.796839 0.624461 0.277685 0.044 Uiso 1 1 calc R U . . .
C24 C 0.51904(9) 0.36737(12) 0.30562(7) 0.0200(3) Uani 1 1 d . . . . .
H24A H 0.523653 0.362425 0.348364 0.024 Uiso 1 1 calc R U . . .
C25 C 0.53512(10) 0.27778(13) 0.27955(8) 0.0253(4) Uani 1 1 d . . . . .
H25A H 0.500982 0.235239 0.293310 0.038 Uiso 1 1 calc R U . . .
H25B H 0.581819 0.259444 0.291221 0.038 Uiso 1 1 calc R U . . .
H25C H 0.532845 0.281421 0.237481 0.038 Uiso 1 1 calc R U . . .
C26 C 0.44384(10) 0.39256(14) 0.29217(8) 0.0280(4) Uani 1 1 d . . . . .
H26A H 0.412216 0.351834 0.311376 0.042 Uiso 1 1 calc R U . . .
H26B H 0.436245 0.390181 0.250494 0.042 Uiso 1 1 calc R U . . .
H26C H 0.434908 0.451792 0.306047 0.042 Uiso 1 1 calc R U . . .
O1S O 0.7037(7) 0.4999(9) 0.5021(5) 0.0198(18) Uani 0.671(11) 1 d D . P A 1
C1S C 0.7214(4) 0.5575(6) 0.5510(4) 0.045(2) Uani 0.671(11) 1 d D . P A 1
H1SA H 0.684751 0.555033 0.580923 0.054 Uiso 0.671(11) 1 calc R U P A 1
H1SB H 0.726495 0.618495 0.537963 0.054 Uiso 0.671(11) 1 calc R U P A 1
C2S C 0.7888(2) 0.5235(4) 0.5742(2) 0.0402(12) Uani 0.671(11) 1 d D . P A 1
H2SA H 0.782427 0.471592 0.598843 0.048 Uiso 0.671(11) 1 calc R U P A 1
H2SB H 0.815236 0.568670 0.595332 0.048 Uiso 0.671(11) 1 calc R U P A 1
C3S C 0.8230(3) 0.5005(5) 0.5150(3) 0.067(2) Uani 0.671(11) 1 d D . P A 1
H3SA H 0.835843 0.553691 0.493434 0.080 Uiso 0.671(11) 1 calc R U P A 1
H3SB H 0.864760 0.463693 0.520209 0.080 Uiso 0.671(11) 1 calc R U P A 1
C4S C 0.7654(5) 0.4510(6) 0.4851(4) 0.0219(13) Uani 0.671(11) 1 d D . P A 1
H4SA H 0.771584 0.451510 0.442817 0.026 Uiso 0.671(11) 1 calc R U P A 1
H4SB H 0.762965 0.389943 0.498669 0.026 Uiso 0.671(11) 1 calc R U P A 1
O1S* O 0.7061(13) 0.5126(19) 0.5012(10) 0.017(3) Uani 0.329(11) 1 d D . P A 2
C1S* C 0.7194(7) 0.5466(9) 0.5594(8) 0.024(2) Uani 0.329(11) 1 d D . P A 2
H1SC H 0.703493 0.505414 0.589456 0.028 Uiso 0.329(11) 1 calc R U P A 2
H1SD H 0.696700 0.603775 0.565407 0.028 Uiso 0.329(11) 1 calc R U P A 2
C2S* C 0.7971(5) 0.5547(7) 0.5589(6) 0.050(3) Uani 0.329(11) 1 d D . P A 2
H2SC H 0.811757 0.606749 0.536813 0.060 Uiso 0.329(11) 1 calc R U P A 2
H2SD H 0.815576 0.559140 0.598522 0.060 Uiso 0.329(11) 1 calc R U P A 2
C3S* C 0.8216(6) 0.4738(5) 0.5306(4) 0.029(2) Uani 0.329(11) 1 d D . P A 2
H3SC H 0.817901 0.422684 0.556340 0.035 Uiso 0.329(11) 1 calc R U P A 2
H3SD H 0.869884 0.479389 0.516419 0.035 Uiso 0.329(11) 1 calc R U P A 2
C4S* C 0.7699(9) 0.4698(13) 0.4819(8) 0.027(3) Uani 0.329(11) 1 d D . P A 2
H4SC H 0.788683 0.499799 0.447521 0.032 Uiso 0.329(11) 1 calc R U P A 2
H4SD H 0.760261 0.408373 0.471556 0.032 Uiso 0.329(11) 1 calc R U P A 2
O2S O 0.60440(6) 0.61232(8) 0.42279(6) 0.0197(3) Uani 1 1 d . . . . .
C5S C 0.55796(10) 0.64783(12) 0.37898(9) 0.0240(4) Uani 1 1 d . . . . .
H5SA H 0.513732 0.667529 0.396410 0.029 Uiso 1 1 calc R U . . .
H5SB H 0.547643 0.603650 0.349135 0.029 Uiso 1 1 calc R U . . .
C6S C 0.59738(10) 0.72399(13) 0.35344(9) 0.0276(4) Uani 1 1 d . . . . .
H6SA H 0.565263 0.768129 0.337404 0.033 Uiso 1 1 calc R U . . .
H6SB H 0.629698 0.704562 0.322879 0.033 Uiso 1 1 calc R U . . .
C7S C 0.63662(10) 0.75942(12) 0.40523(9) 0.0278(4) Uani 1 1 d . . . . .
H7SA H 0.678965 0.791109 0.393109 0.033 Uiso 1 1 calc R U . . .
H7SB H 0.606964 0.799006 0.428200 0.033 Uiso 1 1 calc R U . . .
C8S C 0.65499(10) 0.67831(12) 0.43906(9) 0.0234(4) Uani 1 1 d . . . . .
H8SA H 0.702614 0.658710 0.429498 0.028 Uiso 1 1 calc R U . . .
H8SB H 0.652538 0.690013 0.480920 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.2430(13) . ?
Dy1 N1 2.2487(14) . ?
Dy1 O1S 2.349(13) . ?
Dy1 O2S 2.3996(12) . ?
Dy1 O1S* 2.43(3) . ?
Dy1 Cl1 2.7109(4) 5_666 ?
Dy1 Cl1 2.7617(4) . ?
N1 C1 1.416(2) . ?
N1 C3 1.420(2) . ?
N2 C2 1.403(2) . ?
N2 C15 1.427(2) . ?
C1 C2 1.344(2) . ?
C1 H1 0.92(2) . ?
C2 H2 0.96(2) . ?
C3 C8 1.417(2) . ?
C3 C4 1.421(2) . ?
C4 C5 1.395(2) . ?
C4 C9 1.516(2) . ?
C5 C6 1.382(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.385(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(2) . ?
C7 H7A 0.9500 . ?
C8 C12 1.524(2) . ?
C9 C11 1.529(2) . ?
C9 C10 1.531(3) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.529(3) . ?
C12 C13 1.535(3) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.415(2) . ?
C15 C16 1.417(2) . ?
C16 C17 1.394(2) . ?
C16 C21 1.516(3) . ?
C17 C18 1.383(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(2) . ?
C19 H19A 0.9500 . ?
C20 C24 1.519(3) . ?
C21 C22 1.521(3) . ?
C21 C23 1.531(3) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.530(3) . ?
C24 C25 1.534(3) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1S C4S 1.458(5) . ?
O1S C1S 1.480(6) . ?
C1S C2S 1.499(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.563(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.514(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1S* C4S* 1.463(9) . ?
O1S* C1S* 1.472(10) . ?
C1S* C2S* 1.501(10) . ?
C1S* H1SC 0.9900 . ?
C1S* H1SD 0.9900 . ?
C2S* C3S* 1.482(9) . ?
C2S* H2SC 0.9900 . ?
C2S* H2SD 0.9900 . ?
C3S* C4S* 1.508(10) . ?
C3S* H3SC 0.9900 . ?
C3S* H3SD 0.9900 . ?
C4S* H4SC 0.9900 . ?
C4S* H4SD 0.9900 . ?
O2S C8S 1.455(2) . ?
O2S C5S 1.460(2) . ?
C5S C6S 1.515(3) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.521(3) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.514(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?

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 76.21(5) . . ?
N2 Dy1 O1S 96.8(3) . . ?
N1 Dy1 O1S 88.8(4) . . ?
N2 Dy1 O2S 87.57(5) . . ?
N1 Dy1 O2S 161.18(5) . . ?
O1S Dy1 O2S 83.6(4) . . ?
N2 Dy1 O1S* 97.2(5) . . ?
N1 Dy1 O1S* 93.2(7) . . ?
O2S Dy1 O1S* 79.3(8) . . ?
N2 Dy1 Cl1 101.58(4) . 5_666 ?
N1 Dy1 Cl1 105.72(4) . 5_666 ?
O1S Dy1 Cl1 158.8(2) . 5_666 ?
O2S Dy1 Cl1 86.63(3) . 5_666 ?
O1S* Dy1 Cl1 156.0(5) . 5_666 ?
N2 Dy1 Cl1 178.93(4) . . ?
N1 Dy1 Cl1 103.90(4) . . ?
O1S Dy1 Cl1 84.3(2) . . ?
O2S Dy1 Cl1 92.50(3) . . ?
O1S* Dy1 Cl1 83.9(5) . . ?
Cl1 Dy1 Cl1 77.364(13) 5_666 . ?
Dy1 Cl1 Dy1 102.636(13) 5_666 . ?
C1 N1 C3 114.30(13) . . ?
C1 N1 Dy1 110.11(10) . . ?
C3 N1 Dy1 134.25(10) . . ?
C2 N2 C15 116.82(13) . . ?
C2 N2 Dy1 111.02(10) . . ?
C15 N2 Dy1 131.31(10) . . ?
C2 C1 N1 120.62(15) . . ?
C2 C1 H1 120.3(13) . . ?
N1 C1 H1 119.0(13) . . ?
C1 C2 N2 120.22(15) . . ?
C1 C2 H2 121.2(13) . . ?
N2 C2 H2 118.5(13) . . ?
C8 C3 N1 120.54(14) . . ?
C8 C3 C4 118.97(15) . . ?
N1 C3 C4 120.49(14) . . ?
C5 C4 C3 119.19(15) . . ?
C5 C4 C9 119.10(15) . . ?
C3 C4 C9 121.64(14) . . ?
C6 C5 C4 121.74(16) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 119.08(16) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C6 C7 C8 121.64(16) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C7 C8 C3 119.38(15) . . ?
C7 C8 C12 118.59(15) . . ?
C3 C8 C12 122.00(15) . . ?
C4 C9 C11 113.34(15) . . ?
C4 C9 C10 110.07(14) . . ?
C11 C9 C10 110.34(16) . . ?
C4 C9 H9A 107.6 . . ?
C11 C9 H9A 107.6 . . ?
C10 C9 H9A 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 110.99(15) . . ?
C8 C12 C13 111.43(15) . . ?
C14 C12 C13 110.81(16) . . ?
C8 C12 H12A 107.8 . . ?
C14 C12 H12A 107.8 . . ?
C13 C12 H12A 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.33(15) . . ?
C20 C15 N2 119.97(15) . . ?
C16 C15 N2 120.64(15) . . ?
C17 C16 C15 119.20(17) . . ?
C17 C16 C21 120.14(16) . . ?
C15 C16 C21 120.63(15) . . ?
C18 C17 C16 121.31(18) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C19 C18 C17 119.52(17) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 121.44(18) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
C19 C20 C15 119.16(17) . . ?
C19 C20 C24 119.64(16) . . ?
C15 C20 C24 121.17(15) . . ?
C16 C21 C22 110.50(16) . . ?
C16 C21 C23 114.61(16) . . ?
C22 C21 C23 108.58(16) . . ?
C16 C21 H21A 107.6 . . ?
C22 C21 H21A 107.6 . . ?
C23 C21 H21A 107.6 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 113.36(16) . . ?
C20 C24 C25 110.17(15) . . ?
C26 C24 C25 109.69(15) . . ?
C20 C24 H24A 107.8 . . ?
C26 C24 H24A 107.8 . . ?
C25 C24 H24A 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4S O1S C1S 109.2(10) . . ?
C4S O1S Dy1 119.5(6) . . ?
C1S O1S Dy1 130.9(7) . . ?
O1S C1S C2S 105.5(8) . . ?
O1S C1S H1SA 110.6 . . ?
C2S C1S H1SA 110.6 . . ?
O1S C1S H1SB 110.6 . . ?
C2S C1S H1SB 110.6 . . ?
H1SA C1S H1SB 108.8 . . ?
C1S C2S C3S 97.4(6) . . ?
C1S C2S H2SA 112.3 . . ?
C3S C2S H2SA 112.3 . . ?
C1S C2S H2SB 112.3 . . ?
C3S C2S H2SB 112.3 . . ?
H2SA C2S H2SB 109.9 . . ?
C4S C3S C2S 102.1(6) . . ?
C4S C3S H3SA 111.4 . . ?
C2S C3S H3SA 111.4 . . ?
C4S C3S H3SB 111.4 . . ?
C2S C3S H3SB 111.4 . . ?
H3SA C3S H3SB 109.2 . . ?
O1S C4S C3S 102.3(9) . . ?
O1S C4S H4SA 111.3 . . ?
C3S C4S H4SA 111.3 . . ?
O1S C4S H4SB 111.3 . . ?
C3S C4S H4SB 111.3 . . ?
H4SA C4S H4SB 109.2 . . ?
C4S* O1S* C1S* 107.2(19) . . ?
C4S* O1S* Dy1 118.6(13) . . ?
C1S* O1S* Dy1 128.2(15) . . ?
O1S* C1S* C2S* 101.2(16) . . ?
O1S* C1S* H1SC 111.5 . . ?
C2S* C1S* H1SC 111.5 . . ?
O1S* C1S* H1SD 111.5 . . ?
C2S* C1S* H1SD 111.5 . . ?
H1SC C1S* H1SD 109.3 . . ?
C3S* C2S* C1S* 104.5(11) . . ?
C3S* C2S* H2SC 110.8 . . ?
C1S* C2S* H2SC 110.8 . . ?
C3S* C2S* H2SD 110.8 . . ?
C1S* C2S* H2SD 110.8 . . ?
H2SC C2S* H2SD 108.9 . . ?
C2S* C3S* C4S* 99.1(11) . . ?
C2S* C3S* H3SC 112.0 . . ?
C4S* C3S* H3SC 112.0 . . ?
C2S* C3S* H3SD 112.0 . . ?
C4S* C3S* H3SD 112.0 . . ?
H3SC C3S* H3SD 109.6 . . ?
O1S* C4S* C3S* 107.7(17) . . ?
O1S* C4S* H4SC 110.2 . . ?
C3S* C4S* H4SC 110.2 . . ?
O1S* C4S* H4SD 110.2 . . ?
C3S* C4S* H4SD 110.2 . . ?
H4SC C4S* H4SD 108.5 . . ?
C8S O2S C5S 109.31(13) . . ?
C8S O2S Dy1 126.91(10) . . ?
C5S O2S Dy1 123.78(10) . . ?
O2S C5S C6S 104.75(15) . . ?
O2S C5S H5SA 110.8 . . ?
C6S C5S H5SA 110.8 . . ?
O2S C5S H5SB 110.8 . . ?
C6S C5S H5SB 110.8 . . ?
H5SA C5S H5SB 108.9 . . ?
C5S C6S C7S 102.42(16) . . ?
C5S C6S H6SA 111.3 . . ?
C7S C6S H6SA 111.3 . . ?
C5S C6S H6SB 111.3 . . ?
C7S C6S H6SB 111.3 . . ?
H6SA C6S H6SB 109.2 . . ?
C8S C7S C6S 103.44(15) . . ?
C8S C7S H7SA 111.1 . . ?
C6S C7S H7SA 111.1 . . ?
C8S C7S H7SB 111.1 . . ?
C6S C7S H7SB 111.1 . . ?
H7SA C7S H7SB 109.0 . . ?
O2S C8S C7S 106.35(15) . . ?
O2S C8S H8SA 110.5 . . ?
C7S C8S H8SA 110.5 . . ?
O2S C8S H8SB 110.5 . . ?
C7S C8S H8SB 110.5 . . ?
H8SA C8S H8SB 108.7 . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-hks_2018-19
_database_code_depnum_ccdc_archive 'CCDC 2004740'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H52 Cl2 Dy N2 O2'
_chemical_formula_sum            'C34 H52 Cl2 Dy N2 O2'
_chemical_formula_weight         754.17

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   10.1402(6)
_cell_length_b                   19.7105(10)
_cell_length_c                   18.5480(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.4108(12)
_cell_angle_gamma                90
_cell_volume                     3573.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      29.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.270
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107359
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.538
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10451
_reflns_number_gt                9199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    'Diamond 2.1, Mercury 4.3.1'
_computing_publication_material  'Diamond 2.1, Mercury 4.3.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+2.2770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10451
_refine_ls_number_parameters     386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.34132(2) 0.40308(2) 0.61121(2) 0.01209(3) Uani 1 1 d . . . . .
Cl2 Cl 0.10903(4) 0.44624(2) 0.62430(3) 0.01841(9) Uani 1 1 d . . . . .
Cl1 Cl 0.55354(5) 0.38798(3) 0.56082(3) 0.02269(10) Uani 1 1 d . . . . .
O2 O 0.39728(14) 0.52035(6) 0.61958(8) 0.0200(3) Uani 1 1 d . . . . .
O1 O 0.21787(14) 0.38148(7) 0.48534(7) 0.0199(3) Uani 1 1 d . . . . .
N1 N 0.31159(15) 0.28854(7) 0.64541(8) 0.0136(3) Uani 1 1 d . . . . .
N2 N 0.44992(15) 0.38616(7) 0.74044(8) 0.0133(3) Uani 1 1 d . . . . .
C1 C 0.3592(2) 0.27512(9) 0.71819(10) 0.0183(4) Uani 1 1 d . . . . .
H1A H 0.349(2) 0.2322(11) 0.7371(12) 0.016(5) Uiso 1 1 d . . . . .
C2 C 0.4297(2) 0.32532(10) 0.76672(10) 0.0190(4) Uani 1 1 d . . . . .
H2A H 0.463(2) 0.3163(12) 0.8164(13) 0.024(6) Uiso 1 1 d . . . . .
C3 C 0.25422(17) 0.23366(8) 0.59666(9) 0.0126(3) Uani 1 1 d . . . . .
C4 C 0.34260(17) 0.19105(9) 0.56956(10) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.28475(19) 0.14073(9) 0.51832(10) 0.0169(3) Uani 1 1 d . . . . .
H5A H 0.342860 0.111148 0.500361 0.020 Uiso 1 1 calc R U . . .
C6 C 0.14418(19) 0.13281(9) 0.49289(10) 0.0179(4) Uani 1 1 d . . . . .
H6A H 0.106463 0.098655 0.457229 0.022 Uiso 1 1 calc R U . . .
C7 C 0.05914(18) 0.17510(9) 0.51992(10) 0.0170(3) Uani 1 1 d . . . . .
H7A H -0.037129 0.169372 0.502499 0.020 Uiso 1 1 calc R U . . .
C8 C 0.11136(17) 0.22590(9) 0.57208(10) 0.0140(3) Uani 1 1 d . . . . .
C9 C 0.49722(18) 0.19908(10) 0.59514(11) 0.0185(4) Uani 1 1 d . . . . .
H9A H 0.517769 0.244709 0.619059 0.022 Uiso 1 1 calc R U . . .
C10 C 0.5632(2) 0.19556(12) 0.52971(13) 0.0285(5) Uani 1 1 d . . . . .
H10A H 0.517954 0.227947 0.490912 0.043 Uiso 1 1 calc R U . . .
H10B H 0.553316 0.149591 0.508836 0.043 Uiso 1 1 calc R U . . .
H10C H 0.660582 0.206913 0.547606 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5595(2) 0.14546(12) 0.65384(12) 0.0276(4) Uani 1 1 d . . . . .
H11A H 0.658812 0.151889 0.670738 0.041 Uiso 1 1 calc R U . . .
H11B H 0.539408 0.100154 0.631909 0.041 Uiso 1 1 calc R U . . .
H11C H 0.520266 0.149949 0.696526 0.041 Uiso 1 1 calc R U . . .
C12 C 0.01444(19) 0.26911(9) 0.60264(11) 0.0180(4) Uani 1 1 d . . . . .
H12A H 0.069312 0.306214 0.633321 0.022 Uiso 1 1 calc R U . . .
C13 C -0.0967(2) 0.30220(11) 0.54032(12) 0.0262(4) Uani 1 1 d . . . . .
H13A H -0.155485 0.330341 0.562409 0.039 Uiso 1 1 calc R U . . .
H13B H -0.151908 0.266867 0.509161 0.039 Uiso 1 1 calc R U . . .
H13C H -0.053969 0.330594 0.509469 0.039 Uiso 1 1 calc R U . . .
C14 C -0.0483(2) 0.22660(11) 0.65425(12) 0.0262(4) Uani 1 1 d . . . . .
H14A H -0.114095 0.254256 0.671635 0.039 Uiso 1 1 calc R U . . .
H14B H 0.024226 0.211153 0.697359 0.039 Uiso 1 1 calc R U . . .
H14C H -0.095213 0.187188 0.626779 0.039 Uiso 1 1 calc R U . . .
C15 C 0.53112(18) 0.43330(9) 0.79305(9) 0.0138(3) Uani 1 1 d . . . . .
C16 C 0.67442(19) 0.43339(9) 0.80557(10) 0.0160(3) Uani 1 1 d . . . . .
C17 C 0.7504(2) 0.48055(10) 0.85572(11) 0.0213(4) Uani 1 1 d . . . . .
H17A H 0.847100 0.481427 0.864717 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6873(2) 0.52621(10) 0.89271(11) 0.0226(4) Uani 1 1 d . . . . .
H18A H 0.740850 0.557936 0.926772 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5465(2) 0.52561(9) 0.88005(11) 0.0208(4) Uani 1 1 d . . . . .
H19A H 0.504257 0.557071 0.905678 0.025 Uiso 1 1 calc R U . . .
C20 C 0.46546(19) 0.47940(9) 0.83010(10) 0.0166(3) Uani 1 1 d . . . . .
C21 C 0.74762(19) 0.38216(10) 0.76816(11) 0.0188(4) Uani 1 1 d . . . . .
H21A H 0.677077 0.359915 0.726841 0.023 Uiso 1 1 calc R U . . .
C22 C 0.8145(3) 0.32693(12) 0.82374(13) 0.0361(5) Uani 1 1 d . . . . .
H22A H 0.856004 0.292792 0.798190 0.054 Uiso 1 1 calc R U . . .
H22B H 0.745061 0.305358 0.844097 0.054 Uiso 1 1 calc R U . . .
H22C H 0.885334 0.347217 0.864583 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8537(2) 0.41455(12) 0.73385(14) 0.0308(5) Uani 1 1 d . . . . .
H23A H 0.895947 0.379388 0.709968 0.046 Uiso 1 1 calc R U . . .
H23B H 0.924329 0.436855 0.773177 0.046 Uiso 1 1 calc R U . . .
H23C H 0.808989 0.448172 0.696384 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3115(2) 0.47833(10) 0.81966(11) 0.0221(4) Uani 1 1 d . . . . .
H24A H 0.270054 0.448890 0.775560 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2776(2) 0.44700(14) 0.88821(14) 0.0377(6) Uani 1 1 d . . . . .
H25A H 0.178241 0.446462 0.880573 0.057 Uiso 1 1 calc R U . . .
H25B H 0.320191 0.474018 0.932655 0.057 Uiso 1 1 calc R U . . .
H25C H 0.312841 0.400478 0.895227 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2476(2) 0.54874(12) 0.80397(13) 0.0328(5) Uani 1 1 d . . . . .
H26A H 0.147818 0.544929 0.792579 0.049 Uiso 1 1 calc R U . . .
H26B H 0.272853 0.568869 0.761201 0.049 Uiso 1 1 calc R U . . .
H26C H 0.281084 0.577607 0.848067 0.049 Uiso 1 1 calc R U . . .
C7S C 0.5254(2) 0.61046(11) 0.68245(12) 0.0285(5) Uani 1 1 d . . . . .
H7SA H 0.604411 0.640717 0.684927 0.034 Uiso 1 1 calc R U . . .
H7SB H 0.518025 0.601554 0.733767 0.034 Uiso 1 1 calc R U . . .
C8S C 0.5375(2) 0.54538(10) 0.64207(12) 0.0222(4) Uani 1 1 d . . . . .
H8SA H 0.572773 0.553949 0.597987 0.027 Uiso 1 1 calc R U . . .
H8SB H 0.598662 0.512765 0.675630 0.027 Uiso 1 1 calc R U . . .
C5S C 0.3070(2) 0.57923(10) 0.59997(12) 0.0245(4) Uani 1 1 d . . . . .
H5SA H 0.227528 0.574660 0.621112 0.029 Uiso 1 1 calc R U . . .
H5SB H 0.273211 0.583784 0.544982 0.029 Uiso 1 1 calc R U . . .
C4S C 0.2327(2) 0.32575(10) 0.43675(10) 0.0201(4) Uani 1 1 d . . . . .
H4SA H 0.230864 0.281501 0.461722 0.024 Uiso 1 1 calc R U . . .
H4SB H 0.319394 0.329629 0.422077 0.024 Uiso 1 1 calc R U . . .
C6S C 0.3932(2) 0.64067(11) 0.63336(13) 0.0311(5) Uani 1 1 d . . . . .
H6SA H 0.346170 0.668304 0.663543 0.037 Uiso 1 1 calc R U . . .
H6SB H 0.412089 0.669489 0.593527 0.037 Uiso 1 1 calc R U . . .
C3S C 0.1108(2) 0.33312(11) 0.36958(12) 0.0285(5) Uani 1 1 d . . . . .
H3SA H 0.027649 0.312872 0.379087 0.034 Uiso 1 1 calc R U . . .
H3SB H 0.128167 0.311743 0.324682 0.034 Uiso 1 1 calc R U . . .
C1S C 0.1317(2) 0.43414(11) 0.44101(11) 0.0275(5) Uani 1 1 d . . . . .
H1SA H 0.181289 0.477881 0.446146 0.033 Uiso 1 1 calc R U . . .
H1SB H 0.047256 0.440393 0.457497 0.033 Uiso 1 1 calc R U . . .
C2S C 0.0974(2) 0.40952(11) 0.36078(12) 0.0292(5) Uani 1 1 d . . . . .
H2SA H 0.162520 0.427780 0.334294 0.035 Uiso 1 1 calc R U . . .
H2SB H 0.003228 0.422645 0.333215 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.3752(13) . ?
Dy1 O1 2.3761(13) . ?
Dy1 N2 2.3805(15) . ?
Dy1 N1 2.3858(15) . ?
Dy1 Cl2 2.5757(4) . ?
Dy1 Cl1 2.5811(5) . ?
O2 C8S 1.458(2) . ?
O2 C5S 1.463(2) . ?
O1 C4S 1.454(2) . ?
O1 C1S 1.461(2) . ?
N1 C1 1.334(2) . ?
N1 C3 1.430(2) . ?
N2 C2 1.331(2) . ?
N2 C15 1.437(2) . ?
C1 C2 1.399(3) . ?
C1 H1A 0.93(2) . ?
C2 H2A 0.91(2) . ?
C3 C8 1.407(2) . ?
C3 C4 1.415(2) . ?
C4 C5 1.391(2) . ?
C4 C9 1.521(2) . ?
C5 C6 1.386(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.386(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.395(2) . ?
C7 H7A 0.9500 . ?
C8 C12 1.519(2) . ?
C9 C11 1.528(3) . ?
C9 C10 1.536(3) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.530(3) . ?
C12 C14 1.532(3) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.409(2) . ?
C15 C16 1.409(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.525(3) . ?
C17 C18 1.387(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.400(3) . ?
C19 H19A 0.9500 . ?
C20 C24 1.521(3) . ?
C21 C23 1.528(3) . ?
C21 C22 1.529(3) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.527(3) . ?
C24 C25 1.532(3) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C7S C8S 1.507(3) . ?
C7S C6S 1.527(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C5S C6S 1.525(3) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C4S C3S 1.511(3) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C3S C2S 1.517(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C1S C2S 1.515(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?

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
O2 Dy1 O1 107.04(5) . . ?
O2 Dy1 N2 91.83(5) . . ?
O1 Dy1 N2 161.13(5) . . ?
O2 Dy1 N1 161.51(5) . . ?
O1 Dy1 N1 91.19(5) . . ?
N2 Dy1 N1 69.94(5) . . ?
O2 Dy1 Cl2 83.17(3) . . ?
O1 Dy1 Cl2 84.01(3) . . ?
N2 Dy1 Cl2 98.12(4) . . ?
N1 Dy1 Cl2 95.98(4) . . ?
O2 Dy1 Cl1 85.88(3) . . ?
O1 Dy1 Cl1 84.02(4) . . ?
N2 Dy1 Cl1 98.13(4) . . ?
N1 Dy1 Cl1 99.41(4) . . ?
Cl2 Dy1 Cl1 160.649(16) . . ?
C8S O2 C5S 107.50(14) . . ?
C8S O2 Dy1 123.10(11) . . ?
C5S O2 Dy1 129.28(12) . . ?
C4S O1 C1S 109.44(14) . . ?
C4S O1 Dy1 129.07(10) . . ?
C1S O1 Dy1 120.37(11) . . ?
C1 N1 C3 117.84(15) . . ?
C1 N1 Dy1 114.79(11) . . ?
C3 N1 Dy1 127.33(11) . . ?
C2 N2 C15 116.74(15) . . ?
C2 N2 Dy1 114.84(12) . . ?
C15 N2 Dy1 128.40(11) . . ?
N1 C1 C2 119.77(17) . . ?
N1 C1 H1A 121.0(13) . . ?
C2 C1 H1A 119.2(13) . . ?
N2 C2 C1 120.24(17) . . ?
N2 C2 H2A 119.6(15) . . ?
C1 C2 H2A 120.1(15) . . ?
C8 C3 C4 121.02(16) . . ?
C8 C3 N1 119.87(15) . . ?
C4 C3 N1 118.94(15) . . ?
C5 C4 C3 118.31(16) . . ?
C5 C4 C9 120.00(16) . . ?
C3 C4 C9 121.69(16) . . ?
C6 C5 C4 121.45(17) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C7 C6 C5 119.45(17) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C8 121.65(16) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C7 C8 C3 118.11(16) . . ?
C7 C8 C12 119.80(16) . . ?
C3 C8 C12 122.04(16) . . ?
C4 C9 C11 110.30(16) . . ?
C4 C9 C10 112.24(16) . . ?
C11 C9 C10 110.33(16) . . ?
C4 C9 H9A 107.9 . . ?
C11 C9 H9A 107.9 . . ?
C10 C9 H9A 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 112.15(16) . . ?
C8 C12 C14 110.10(15) . . ?
C13 C12 C14 111.12(16) . . ?
C8 C12 H12A 107.8 . . ?
C13 C12 H12A 107.8 . . ?
C14 C12 H12A 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 121.26(16) . . ?
C20 C15 N2 119.23(16) . . ?
C16 C15 N2 119.50(15) . . ?
C17 C16 C15 118.30(17) . . ?
C17 C16 C21 119.71(17) . . ?
C15 C16 C21 121.95(16) . . ?
C18 C17 C16 121.15(18) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C19 C18 C17 120.08(18) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 121.05(18) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C19 C20 C15 118.17(17) . . ?
C19 C20 C24 119.72(17) . . ?
C15 C20 C24 122.07(16) . . ?
C16 C21 C23 113.25(16) . . ?
C16 C21 C22 110.31(16) . . ?
C23 C21 C22 110.07(18) . . ?
C16 C21 H21A 107.7 . . ?
C23 C21 H21A 107.7 . . ?
C22 C21 H21A 107.7 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 112.40(18) . . ?
C20 C24 C25 110.41(16) . . ?
C26 C24 C25 110.31(18) . . ?
C20 C24 H24A 107.9 . . ?
C26 C24 H24A 107.9 . . ?
C25 C24 H24A 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8S C7S C6S 102.13(17) . . ?
C8S C7S H7SA 111.3 . . ?
C6S C7S H7SA 111.3 . . ?
C8S C7S H7SB 111.3 . . ?
C6S C7S H7SB 111.3 . . ?
H7SA C7S H7SB 109.2 . . ?
O2 C8S C7S 103.19(16) . . ?
O2 C8S H8SA 111.1 . . ?
C7S C8S H8SA 111.1 . . ?
O2 C8S H8SB 111.1 . . ?
C7S C8S H8SB 111.1 . . ?
H8SA C8S H8SB 109.1 . . ?
O2 C5S C6S 106.02(17) . . ?
O2 C5S H5SA 110.5 . . ?
C6S C5S H5SA 110.5 . . ?
O2 C5S H5SB 110.5 . . ?
C6S C5S H5SB 110.5 . . ?
H5SA C5S H5SB 108.7 . . ?
O1 C4S C3S 103.99(15) . . ?
O1 C4S H4SA 111.0 . . ?
C3S C4S H4SA 111.0 . . ?
O1 C4S H4SB 111.0 . . ?
C3S C4S H4SB 111.0 . . ?
H4SA C4S H4SB 109.0 . . ?
C5S C6S C7S 104.48(17) . . ?
C5S C6S H6SA 110.9 . . ?
C7S C6S H6SA 110.9 . . ?
C5S C6S H6SB 110.9 . . ?
C7S C6S H6SB 110.9 . . ?
H6SA C6S H6SB 108.9 . . ?
C4S C3S C2S 102.39(17) . . ?
C4S C3S H3SA 111.3 . . ?
C2S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
O1 C1S C2S 105.77(16) . . ?
O1 C1S H1SA 110.6 . . ?
C2S C1S H1SA 110.6 . . ?
O1 C1S H1SB 110.6 . . ?
C2S C1S H1SB 110.6 . . ?
H1SA C1S H1SB 108.7 . . ?
C1S C2S C3S 102.82(17) . . ?
C1S C2S H2SA 111.2 . . ?
C3S C2S H2SA 111.2 . . ?
C1S C2S H2SB 111.2 . . ?
C3S C2S H2SB 111.2 . . ?
H2SA C2S H2SB 109.1 . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.081

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-hks_2018-25
_database_code_depnum_ccdc_archive 'CCDC 2004739'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H112 Cl2 Dy2 N4 O4, 0.5(C4 H8 O)'
_chemical_formula_sum            'C74 H116 Cl2 Dy2 N4 O4.50'
_chemical_formula_weight         1529.60

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   15.3844(6)
_cell_length_b                   16.0197(7)
_cell_length_c                   15.8221(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.7810(10)
_cell_angle_gamma                90
_cell_volume                     3669.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8532
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.2

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.142
_shelx_estimated_absorpt_T_min   0.459
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46802
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10734
_reflns_number_gt                8524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    'Diamond 2.1, Mercury 4.3.1'
_computing_publication_material  'Diamond 2.1, Mercury 4.3.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+1.4256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10734
_refine_ls_number_parameters     455
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.097

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-dydadclthf
_database_code_depnum_ccdc_archive 'CCDC 2004741'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H55 Cl2 Dy N2 O2'
_chemical_formula_sum            'C36 H55 Cl2 Dy N2 O2'
_chemical_formula_weight         781.22

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.6988(2)
_cell_length_b                   17.3825(3)
_cell_length_c                   15.4968(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.143(2)
_cell_angle_gamma                90
_cell_volume                     3690.08(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    28924
_cell_measurement_theta_min      3.1930
_cell_measurement_theta_max      31.6570

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_absorpt_coefficient_mu    2.201
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.549
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.38.46. Numerical absorption correction based on gaussian
integration over a multifaceted crystal model. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74444
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.974
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21544
_reflns_number_gt                20038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlis Pro 1.171.38.46'
_computing_cell_refinement       'CrysAlis Pro 1.171.38.46'
_computing_data_reduction        'CrysAlis Pro 1.171.38.46'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    'Diamond 2.1, Mercury 4.3.1'
_computing_publication_material  'Diamond 2.1, Mercury 4.3.1'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+3.0426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined by classical fit to all intensities.
;
_refine_ls_abs_structure_Flack   0.123(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21544
_refine_ls_number_parameters     804
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Dy1A Dy 0.27235(2) -0.00234(3) 0.06492(2) 0.01710(5) Uani 1 1 d . . . . .
Cl1A Cl 0.38694(13) 0.03134(12) -0.06183(16) 0.0337(4) Uani 1 1 d . . . . .
Cl2A Cl 0.22067(14) -0.09542(10) 0.18593(11) 0.0263(3) Uani 1 1 d . . . . .
N1A N 0.1276(4) 0.0549(3) 0.0257(4) 0.0181(11) Uani 1 1 d . . . . .
N2A N 0.2461(5) 0.1223(4) 0.1354(4) 0.0205(13) Uani 1 1 d . . . . .
C1A C 0.0898(5) 0.1154(4) 0.0707(5) 0.0194(13) Uani 1 1 d . . . . .
C2A C -0.0040(7) 0.1459(6) 0.0614(7) 0.030(2) Uani 1 1 d . . . . .
H2AA H -0.048020 0.124170 0.020716 0.036 Uiso 1 1 calc R U . . .
H2AB H -0.023784 0.188336 0.095835 0.036 Uiso 1 1 calc R U . . .
C3A C 0.1589(5) 0.1506(4) 0.1328(5) 0.0217(14) Uani 1 1 d . . . . .
C4A C 0.1265(6) 0.2165(5) 0.1871(6) 0.0311(17) Uani 1 1 d . . . . .
H4AA H 0.183640 0.242480 0.211566 0.047 Uiso 1 1 calc R U . . .
H4AB H 0.084948 0.197494 0.233867 0.047 Uiso 1 1 calc R U . . .
H4AC H 0.089392 0.252854 0.151458 0.047 Uiso 1 1 calc R U . . .
C5A C 0.0676(5) 0.0252(4) -0.0440(5) 0.0225(15) Uani 1 1 d . . . . .
C6A C 0.0852(6) 0.0515(5) -0.1287(5) 0.0261(15) Uani 1 1 d . . . . .
C7A C 0.0296(7) 0.0206(5) -0.1960(5) 0.033(2) Uani 1 1 d . . . . .
H7AA H 0.040311 0.038112 -0.253286 0.039 Uiso 1 1 calc R U . . .
C8A C -0.0403(8) -0.0345(6) -0.1810(6) 0.041(2) Uani 1 1 d . . . . .
H8AA H -0.076147 -0.055839 -0.227789 0.049 Uiso 1 1 calc R U . . .
C9A C -0.0579(6) -0.0586(5) -0.0980(6) 0.0358(19) Uani 1 1 d . . . . .
H9AA H -0.106921 -0.096151 -0.087947 0.043 Uiso 1 1 calc R U . . .
C10A C -0.0047(5) -0.0285(5) -0.0273(5) 0.0268(17) Uani 1 1 d . . . . .
C11A C 0.1612(6) 0.1134(5) -0.1477(5) 0.0298(16) Uani 1 1 d . . . . .
H11A H 0.208331 0.113742 -0.098276 0.036 Uiso 1 1 calc R U . . .
C12A C 0.1134(9) 0.1918(5) -0.1505(7) 0.051(3) Uani 1 1 d . . . . .
H12A H 0.074480 0.199360 -0.098260 0.076 Uiso 1 1 calc R U . . .
H12B H 0.070958 0.195159 -0.201382 0.076 Uiso 1 1 calc R U . . .
H12C H 0.163861 0.231669 -0.153816 0.076 Uiso 1 1 calc R U . . .
C13A C 0.2198(8) 0.0984(6) -0.2290(5) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.252722 0.048503 -0.224188 0.063 Uiso 1 1 calc R U . . .
H13B H 0.268587 0.139074 -0.236268 0.063 Uiso 1 1 calc R U . . .
H13C H 0.175866 0.097848 -0.278995 0.063 Uiso 1 1 calc R U . . .
C14A C -0.0290(6) -0.0558(5) 0.0630(6) 0.0288(17) Uani 1 1 d . . . . .
H14A H 0.014006 -0.027270 0.104276 0.035 Uiso 1 1 calc R U . . .
C15A C -0.1340(6) -0.0388(5) 0.0870(6) 0.038(2) Uani 1 1 d . . . . .
H15A H -0.145578 0.016733 0.083679 0.057 Uiso 1 1 calc R U . . .
H15B H -0.146389 -0.056756 0.145878 0.057 Uiso 1 1 calc R U . . .
H15C H -0.177829 -0.065456 0.046830 0.057 Uiso 1 1 calc R U . . .
C16A C -0.0068(9) -0.1417(7) 0.0726(10) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.061443 -0.151334 0.057185 0.072 Uiso 1 1 calc R U . . .
H16B H -0.049714 -0.171197 0.034287 0.072 Uiso 1 1 calc R U . . .
H16C H -0.017887 -0.157414 0.132510 0.072 Uiso 1 1 calc R U . . .
C17A C 0.3214(5) 0.1604(4) 0.1860(5) 0.0200(13) Uani 1 1 d . . . . .
C18A C 0.3825(5) 0.2122(4) 0.1425(5) 0.0207(14) Uani 1 1 d . . . . .
C19A C 0.4578(5) 0.2454(5) 0.1896(6) 0.0288(16) Uani 1 1 d . . . . .
H19A H 0.499783 0.281272 0.161996 0.035 Uiso 1 1 calc R U . . .
C20A C 0.4733(7) 0.2279(5) 0.2745(6) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.526551 0.250583 0.304652 0.044 Uiso 1 1 calc R U . . .
C21A C 0.4127(6) 0.1781(5) 0.3162(5) 0.0332(17) Uani 1 1 d . . . . .
H21A H 0.423639 0.166765 0.375400 0.040 Uiso 1 1 calc R U . . .
C22A C 0.3349(5) 0.1436(4) 0.2728(5) 0.0249(14) Uani 1 1 d . . . . .
C23A C 0.3677(6) 0.2311(4) 0.0479(5) 0.0273(15) Uani 1 1 d . . . . .
H23A H 0.343170 0.183299 0.019178 0.033 Uiso 1 1 calc R U . . .
C24A C 0.2921(8) 0.2932(5) 0.0329(6) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.230062 0.277597 0.058945 0.068 Uiso 1 1 calc R U . . .
H24B H 0.282974 0.300818 -0.029246 0.068 Uiso 1 1 calc R U . . .
H24C H 0.314357 0.341339 0.059305 0.068 Uiso 1 1 calc R U . . .
C25A C 0.4626(7) 0.2542(6) 0.0021(6) 0.043(2) Uani 1 1 d . . . . .
H25A H 0.512170 0.214440 0.011513 0.065 Uiso 1 1 calc R U . . .
H25B H 0.485952 0.303290 0.025413 0.065 Uiso 1 1 calc R U . . .
H25C H 0.450140 0.259674 -0.059922 0.065 Uiso 1 1 calc R U . . .
C26A C 0.2663(6) 0.0902(5) 0.3223(4) 0.0308(16) Uani 1 1 d . . . . .
H26A H 0.216895 0.069646 0.280653 0.037 Uiso 1 1 calc R U . . .
C27A C 0.2121(9) 0.1337(6) 0.3929(6) 0.048(3) Uani 1 1 d . . . . .
H27A H 0.170192 0.172993 0.366666 0.072 Uiso 1 1 calc R U . . .
H27B H 0.259394 0.158450 0.431521 0.072 Uiso 1 1 calc R U . . .
H27C H 0.171893 0.097637 0.425979 0.072 Uiso 1 1 calc R U . . .
C28A C 0.3205(6) 0.0223(5) 0.3614(5) 0.0349(18) Uani 1 1 d . . . . .
H28A H 0.353320 -0.006576 0.315623 0.052 Uiso 1 1 calc R U . . .
H28B H 0.273996 -0.011309 0.391075 0.052 Uiso 1 1 calc R U . . .
H28C H 0.369112 0.041139 0.402865 0.052 Uiso 1 1 calc R U . . .
O1SA O 0.2459(5) -0.1155(3) -0.0221(3) 0.0328(15) Uani 1 1 d . . . . .
C1SA C 0.2290(10) -0.1150(5) -0.1145(5) 0.046(3) Uani 1 1 d . . . . .
H1SA H 0.290158 -0.102932 -0.145677 0.056 Uiso 0.54(3) 1 calc R U P A 1
H1SB H 0.179307 -0.075938 -0.129904 0.056 Uiso 0.54(3) 1 calc R U P A 1
H1SC H 0.158097 -0.111407 -0.126214 0.056 Uiso 0.46(3) 1 calc R U P A 2
H1SD H 0.261015 -0.069425 -0.140396 0.056 Uiso 0.46(3) 1 calc R U P A 2
C2SA C 0.1950(15) -0.1913(9) -0.1367(11) 0.038(5) Uani 0.54(3) 1 d . . P A 1
H2SA H 0.208456 -0.203385 -0.197921 0.046 Uiso 0.54(3) 1 calc R U P A 1
H2SB H 0.124130 -0.196647 -0.125862 0.046 Uiso 0.54(3) 1 calc R U P A 1
C2S* C 0.2669(16) -0.1829(11) -0.1525(12) 0.034(5) Uani 0.46(3) 1 d . . P A 2
H2SC H 0.336357 -0.176767 -0.168466 0.041 Uiso 0.46(3) 1 calc R U P A 2
H2SD H 0.228869 -0.198153 -0.204151 0.041 Uiso 0.46(3) 1 calc R U P A 2
C3SA C 0.2541(7) -0.2430(4) -0.0766(6) 0.0378(19) Uani 1 1 d . . . . .
H3SA H 0.219407 -0.291917 -0.065061 0.045 Uiso 0.54(3) 1 calc R U P A 1
H3SB H 0.319120 -0.254573 -0.101095 0.045 Uiso 0.54(3) 1 calc R U P A 1
H3SC H 0.189524 -0.268481 -0.079840 0.045 Uiso 0.46(3) 1 calc R U P A 2
H3SD H 0.305748 -0.282806 -0.078541 0.045 Uiso 0.46(3) 1 calc R U P A 2
C4SA C 0.2628(7) -0.1945(5) 0.0051(6) 0.0348(19) Uani 1 1 d . . . . .
H4SA H 0.213514 -0.210442 0.048137 0.042 Uiso 1 1 calc R U . . .
H4SB H 0.328559 -0.199950 0.030958 0.042 Uiso 1 1 calc R U . . .
O2SA O 0.4255(3) -0.0088(4) 0.1416(3) 0.0259(10) Uani 1 1 d . . . . .
C5SA C 0.4635(7) -0.0845(5) 0.1697(6) 0.0352(19) Uani 1 1 d . . . . .
H5SA H 0.451005 -0.124216 0.125289 0.042 Uiso 1 1 calc R U . . .
H5SB H 0.432593 -0.100734 0.224458 0.042 Uiso 1 1 calc R U . . .
C6SA C 0.5729(6) -0.0720(5) 0.1821(6) 0.037(2) Uani 1 1 d . . . . .
H6SA H 0.610365 -0.118508 0.165916 0.045 Uiso 1 1 calc R U . . .
H6SB H 0.588393 -0.058246 0.242618 0.045 Uiso 1 1 calc R U . . .
C7SA C 0.5947(5) -0.0046(8) 0.1205(5) 0.0382(17) Uani 1 1 d . . . . .
H7SA H 0.655026 0.022953 0.137452 0.046 Uiso 1 1 calc R U . . .
H7SB H 0.600824 -0.022400 0.060027 0.046 Uiso 1 1 calc R U . . .
C8SA C 0.5072(5) 0.0441(5) 0.1322(6) 0.0329(18) Uani 1 1 d . . . . .
H8SA H 0.514182 0.076634 0.184335 0.040 Uiso 1 1 calc R U . . .
H8SB H 0.497409 0.077964 0.081542 0.040 Uiso 1 1 calc R U . . .
Dy1B Dy 0.71661(2) -0.00293(3) 0.55724(2) 0.01817(5) Uani 1 1 d . . . . .
Cl1B Cl 0.76473(16) -0.10038(11) 0.67540(13) 0.0280(4) Uani 1 1 d . . . . .
Cl2B Cl 0.60200(15) 0.02362(14) 0.42583(15) 0.0397(5) Uani 1 1 d . . . . .
N1B N 0.8603(4) 0.0579(3) 0.5258(4) 0.0204(12) Uani 1 1 d . . . . .
N2B N 0.7427(5) 0.1157(4) 0.6410(4) 0.0194(12) Uani 1 1 d . . . . .
C1B C 0.8987(5) 0.1151(4) 0.5762(5) 0.0221(14) Uani 1 1 d . . . . .
C2B C 0.9908(7) 0.1450(7) 0.5701(8) 0.035(3) Uani 1 1 d . . . . .
H2BA H 1.034673 0.126065 0.527745 0.042 Uiso 1 1 calc R U . . .
H2BB H 1.010919 0.184846 0.608228 0.042 Uiso 1 1 calc R U . . .
C3B C 0.8295(5) 0.1472(4) 0.6394(5) 0.0213(14) Uani 1 1 d . . . . .
C4B C 0.8569(6) 0.2129(5) 0.6941(6) 0.038(2) Uani 1 1 d . . . . .
H4BA H 0.801020 0.227903 0.729724 0.057 Uiso 1 1 calc R U . . .
H4BB H 0.876293 0.256235 0.657592 0.057 Uiso 1 1 calc R U . . .
H4BC H 0.911596 0.198233 0.731545 0.057 Uiso 1 1 calc R U . . .
C5B C 0.9203(5) 0.0332(5) 0.4543(5) 0.0238(16) Uani 1 1 d . . . . .
C6B C 0.9920(5) -0.0223(5) 0.4666(5) 0.0280(19) Uani 1 1 d . . . . .
C7B C 1.0457(6) -0.0468(6) 0.3941(6) 0.039(2) Uani 1 1 d . . . . .
H7BA H 1.095287 -0.084578 0.400594 0.047 Uiso 1 1 calc R U . . .
C8B C 1.0264(7) -0.0159(8) 0.3135(5) 0.047(3) Uani 1 1 d . . . . .
H8BA H 1.063398 -0.032432 0.265143 0.056 Uiso 1 1 calc R U . . .
C9B C 0.9549(7) 0.0379(6) 0.3026(6) 0.037(2) Uani 1 1 d . . . . .
H9BA H 0.942430 0.057379 0.246367 0.044 Uiso 1 1 calc R U . . .
C10B C 0.9001(6) 0.0647(5) 0.3708(5) 0.0284(17) Uani 1 1 d . . . . .
C11B C 1.0149(6) -0.0567(6) 0.5549(6) 0.034(2) Uani 1 1 d . . . . .
H11B H 0.972733 -0.030258 0.598343 0.041 Uiso 1 1 calc R U . . .
C12B C 1.1222(6) -0.0436(7) 0.5809(6) 0.052(3) Uani 1 1 d . . . . .
H12D H 1.135027 0.011780 0.585120 0.079 Uiso 1 1 calc R U . . .
H12E H 1.165139 -0.066267 0.537313 0.079 Uiso 1 1 calc R U . . .
H12F H 1.134755 -0.067853 0.636945 0.079 Uiso 1 1 calc R U . . .
C13B C 0.9902(10) -0.1428(8) 0.5569(9) 0.050(4) Uani 1 1 d . . . . .
H13D H 0.920580 -0.149900 0.544759 0.075 Uiso 1 1 calc R U . . .
H13E H 1.005579 -0.163660 0.614089 0.075 Uiso 1 1 calc R U . . .
H13F H 1.028826 -0.169740 0.513167 0.075 Uiso 1 1 calc R U . . .
C14B C 0.8221(7) 0.1254(5) 0.3583(6) 0.0337(19) Uani 1 1 d . . . . .
H14B H 0.774291 0.120172 0.406609 0.040 Uiso 1 1 calc R U . . .
C15B C 0.8665(10) 0.2056(6) 0.3638(7) 0.053(3) Uani 1 1 d . . . . .
H15D H 0.899534 0.211737 0.419532 0.079 Uiso 1 1 calc R U . . .
H15E H 0.814701 0.244172 0.358375 0.079 Uiso 1 1 calc R U . . .
H15F H 0.913740 0.212337 0.317063 0.079 Uiso 1 1 calc R U . . .
C16B C 0.7658(8) 0.1160(6) 0.2732(6) 0.041(2) Uani 1 1 d . . . . .
H16D H 0.743492 0.062624 0.267562 0.062 Uiso 1 1 calc R U . . .
H16E H 0.808610 0.128754 0.224709 0.062 Uiso 1 1 calc R U . . .
H16F H 0.709200 0.150499 0.272937 0.062 Uiso 1 1 calc R U . . .
C17B C 0.6652(5) 0.1519(4) 0.6881(4) 0.0187(12) Uani 1 1 d . . . . .
C18B C 0.6401(5) 0.1256(4) 0.7702(4) 0.0229(14) Uani 1 1 d . . . . .
C19B C 0.5566(6) 0.1561(5) 0.8083(5) 0.0313(16) Uani 1 1 d . . . . .
H19B H 0.536522 0.138205 0.863453 0.038 Uiso 1 1 calc R U . . .
C20B C 0.5023(6) 0.2127(5) 0.7661(6) 0.0330(18) Uani 1 1 d . . . . .
H20B H 0.444124 0.231613 0.791755 0.040 Uiso 1 1 calc R U . . .
C21B C 0.5317(6) 0.2412(5) 0.6881(6) 0.0304(18) Uani 1 1 d . . . . .
H21B H 0.495800 0.281722 0.661910 0.036 Uiso 1 1 calc R U . . .
C22B C 0.6136(5) 0.2117(4) 0.6467(5) 0.0233(14) Uani 1 1 d . . . . .
C23B C 0.7033(6) 0.0688(4) 0.8198(5) 0.0298(16) Uani 1 1 d . . . . .
H23B H 0.751955 0.046968 0.778498 0.036 Uiso 1 1 calc R U . . .
C24B C 0.7594(9) 0.1099(6) 0.8905(7) 0.057(3) Uani 1 1 d . . . . .
H24D H 0.802207 0.073233 0.920132 0.086 Uiso 1 1 calc R U . . .
H24E H 0.713392 0.132070 0.931980 0.086 Uiso 1 1 calc R U . . .
H24F H 0.798886 0.151101 0.865107 0.086 Uiso 1 1 calc R U . . .
C25B C 0.6453(7) 0.0026(7) 0.8564(5) 0.046(2) Uani 1 1 d . . . . .
H25D H 0.689579 -0.033272 0.885592 0.069 Uiso 1 1 calc R U . . .
H25E H 0.611238 -0.024160 0.809497 0.069 Uiso 1 1 calc R U . . .
H25F H 0.597486 0.022283 0.897801 0.069 Uiso 1 1 calc R U . . .
C26B C 0.6472(6) 0.2464(4) 0.5621(5) 0.0322(16) Uani 1 1 d . . . . .
H26B H 0.709628 0.220565 0.545573 0.039 Uiso 1 1 calc R U . . .
C27B C 0.6680(9) 0.3332(5) 0.5713(7) 0.056(3) Uani 1 1 d . . . . .
H27D H 0.700876 0.351888 0.519195 0.085 Uiso 1 1 calc R U . . .
H27E H 0.710102 0.341951 0.621556 0.085 Uiso 1 1 calc R U . . .
H27F H 0.606391 0.360983 0.578856 0.085 Uiso 1 1 calc R U . . .
C28B C 0.5762(9) 0.2349(6) 0.4899(7) 0.055(3) Uani 1 1 d . . . . .
H28D H 0.569970 0.179798 0.477500 0.083 Uiso 1 1 calc R U . . .
H28E H 0.599573 0.261690 0.438297 0.083 Uiso 1 1 calc R U . . .
H28F H 0.512380 0.255577 0.506491 0.083 Uiso 1 1 calc R U . . .
O1SB O 0.7530(4) -0.1124(3) 0.4663(4) 0.0282(13) Uani 1 1 d . . . . .
C1SB C 0.7817(7) -0.1091(5) 0.3743(5) 0.0318(17) Uani 1 1 d . . . . .
H1SE H 0.853419 -0.105066 0.368399 0.038 Uiso 1 1 calc R U . . .
H1SF H 0.750785 -0.064729 0.345005 0.038 Uiso 1 1 calc R U . . .
C2SB C 0.7450(10) -0.1837(5) 0.3376(6) 0.054(3) Uani 1 1 d . . . . .
H2SE H 0.679000 -0.177218 0.312561 0.064 Uiso 1 1 calc R U . . .
H2SF H 0.789499 -0.202868 0.292164 0.064 Uiso 1 1 calc R U . . .
C3SB C 0.7426(8) -0.2382(5) 0.4125(5) 0.042(2) Uani 1 1 d . . . . .
H3SE H 0.807921 -0.260282 0.424128 0.051 Uiso 1 1 calc R U . . .
H3SF H 0.695538 -0.280558 0.402422 0.051 Uiso 1 1 calc R U . . .
C4SB C 0.7100(10) -0.1872(5) 0.4849(7) 0.053(3) Uani 1 1 d . . . . .
H4SC H 0.637927 -0.183690 0.486537 0.063 Uiso 1 1 calc R U . . .
H4SD H 0.733659 -0.207056 0.541050 0.063 Uiso 1 1 calc R U . . .
O2SB O 0.5603(3) -0.0089(5) 0.6264(3) 0.0285(11) Uani 1 1 d . . . . .
C5SB C 0.5194(7) -0.0832(5) 0.6516(7) 0.042(2) Uani 1 1 d . . . . .
H5SC H 0.554606 -0.104298 0.702216 0.050 Uiso 1 1 calc R U . . .
H5SD H 0.523867 -0.120476 0.603536 0.050 Uiso 1 1 calc R U . . .
C6SB C 0.4153(7) -0.0672(6) 0.6735(7) 0.041(2) Uani 1 1 d . . . . .
H6SC H 0.408657 -0.050912 0.734369 0.050 Uiso 1 1 calc R U . . .
H6SD H 0.374085 -0.113139 0.663429 0.050 Uiso 1 1 calc R U . . .
C7SB C 0.3882(5) -0.0030(8) 0.6128(4) 0.0352(16) Uani 1 1 d . . . . .
H7SC H 0.374243 -0.022662 0.554105 0.042 Uiso 1 1 calc R U . . .
H7SD H 0.330985 0.026049 0.634069 0.042 Uiso 1 1 calc R U . . .
C8SB C 0.4788(6) 0.0453(5) 0.6143(6) 0.0329(18) Uani 1 1 d . . . . .
H8SC H 0.486087 0.073720 0.559319 0.040 Uiso 1 1 calc R U . . .
H8SD H 0.476445 0.082807 0.662291 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy1A N1A 2.298(6) . ?
Dy1A O1SA 2.411(5) . ?
Dy1A O2SA 2.412(4) . ?
Dy1A N2A 2.453(6) . ?
Dy1A Cl2A 2.5773(17) . ?
Dy1A Cl1A 2.585(2) . ?
N1A C1A 1.366(8) . ?
N1A C5A 1.451(9) . ?
N2A C3A 1.292(10) . ?
N2A C17A 1.454(9) . ?
C1A C2A 1.397(12) . ?
C1A C3A 1.481(10) . ?
C2A H2AA 0.9500 . ?
C2A H2AB 0.9500 . ?
C3A C4A 1.489(10) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A C10A 1.386(11) . ?
C5A C6A 1.410(11) . ?
C6A C7A 1.397(10) . ?
C6A C11A 1.528(12) . ?
C7A C8A 1.374(13) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.375(14) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.414(11) . ?
C9A H9AA 0.9500 . ?
C10A C14A 1.516(12) . ?
C11A C12A 1.513(13) . ?
C11A C13A 1.518(12) . ?
C11A H11A 1.0000 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.515(12) . ?
C14A C16A 1.530(14) . ?
C14A H14A 1.0000 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C22A 1.389(10) . ?
C17A C18A 1.404(10) . ?
C18A C19A 1.388(10) . ?
C18A C23A 1.514(10) . ?
C19A C20A 1.368(12) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.364(12) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.395(10) . ?
C21A H21A 0.9500 . ?
C22A C26A 1.527(10) . ?
C23A C24A 1.513(11) . ?
C23A C25A 1.536(12) . ?
C23A H23A 1.0000 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A C28A 1.519(11) . ?
C26A C27A 1.525(11) . ?
C26A H26A 1.0000 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
O1SA C1SA 1.450(10) . ?
O1SA C4SA 1.455(10) . ?
C1SA C2S* 1.42(2) . ?
C1SA C2SA 1.448(17) . ?
C1SA H1SA 0.9900 . ?
C1SA H1SB 0.9900 . ?
C1SA H1SC 0.9900 . ?
C1SA H1SD 0.9900 . ?
C2SA C3SA 1.525(19) . ?
C2SA H2SA 0.9900 . ?
C2SA H2SB 0.9900 . ?
C2S* C3SA 1.58(2) . ?
C2S* H2SC 0.9900 . ?
C2S* H2SD 0.9900 . ?
C3SA C4SA 1.526(11) . ?
C3SA H3SA 0.9900 . ?
C3SA H3SB 0.9900 . ?
C3SA H3SC 0.9900 . ?
C3SA H3SD 0.9900 . ?
C4SA H4SA 0.9900 . ?
C4SA H4SB 0.9900 . ?
O2SA C8SA 1.456(10) . ?
O2SA C5SA 1.481(11) . ?
C5SA C6SA 1.526(12) . ?
C5SA H5SA 0.9900 . ?
C5SA H5SB 0.9900 . ?
C6SA C7SA 1.542(15) . ?
C6SA H6SA 0.9900 . ?
C6SA H6SB 0.9900 . ?
C7SA C8SA 1.479(12) . ?
C7SA H7SA 0.9900 . ?
C7SA H7SB 0.9900 . ?
C8SA H8SA 0.9900 . ?
C8SA H8SB 0.9900 . ?
Dy1B N1B 2.288(6) . ?
Dy1B O2SB 2.400(5) . ?
Dy1B O1SB 2.421(5) . ?
Dy1B N2B 2.462(6) . ?
Dy1B Cl1B 2.5789(19) . ?
Dy1B Cl2B 2.609(2) . ?
N1B C1B 1.368(9) . ?
N1B C5B 1.447(9) . ?
N2B C3B 1.309(9) . ?
N2B C17B 1.436(9) . ?
C1B C2B 1.368(12) . ?
C1B C3B 1.475(10) . ?
C2B H2BA 0.9500 . ?
C2B H2BB 0.9500 . ?
C3B C4B 1.471(11) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B C6B 1.390(11) . ?
C5B C10B 1.432(11) . ?
C6B C7B 1.410(11) . ?
C6B C11B 1.524(12) . ?
C7B C8B 1.384(15) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.365(15) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.378(11) . ?
C9B H9BA 0.9500 . ?
C10B C14B 1.514(13) . ?
C11B C13B 1.534(16) . ?
C11B C12B 1.541(12) . ?
C11B H11B 1.0000 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.522(13) . ?
C14B C16B 1.536(13) . ?
C14B H14B 1.0000 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.396(9) . ?
C17B C22B 1.411(10) . ?
C18B C19B 1.393(10) . ?
C18B C23B 1.520(10) . ?
C19B C20B 1.396(12) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.367(12) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.392(11) . ?
C21B H21B 0.9500 . ?
C22B C26B 1.515(11) . ?
C23B C25B 1.509(12) . ?
C23B C24B 1.517(13) . ?
C23B H23B 1.0000 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B C28B 1.494(12) . ?
C26B C27B 1.543(12) . ?
C26B H26B 1.0000 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
O1SB C4SB 1.456(10) . ?
O1SB C1SB 1.480(10) . ?
C1SB C2SB 1.502(12) . ?
C1SB H1SE 0.9900 . ?
C1SB H1SF 0.9900 . ?
C2SB C3SB 1.498(13) . ?
C2SB H2SE 0.9900 . ?
C2SB H2SF 0.9900 . ?
C3SB C4SB 1.499(12) . ?
C3SB H3SE 0.9900 . ?
C3SB H3SF 0.9900 . ?
C4SB H4SC 0.9900 . ?
C4SB H4SD 0.9900 . ?
O2SB C5SB 1.461(11) . ?
O2SB C8SB 1.472(10) . ?
C5SB C6SB 1.492(13) . ?
C5SB H5SC 0.9900 . ?
C5SB H5SD 0.9900 . ?
C6SB C7SB 1.505(15) . ?
C6SB H6SC 0.9900 . ?
C6SB H6SD 0.9900 . ?
C7SB C8SB 1.499(12) . ?
C7SB H7SC 0.9900 . ?
C7SB H7SD 0.9900 . ?
C8SB H8SC 0.9900 . ?
C8SB H8SD 0.9900 . ?

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
N1A Dy1A O1SA 94.4(2) . . ?
N1A Dy1A O2SA 154.1(2) . . ?
O1SA Dy1A O2SA 111.5(2) . . ?
N1A Dy1A N2A 66.9(2) . . ?
O1SA Dy1A N2A 161.3(2) . . ?
O2SA Dy1A N2A 87.1(2) . . ?
N1A Dy1A Cl2A 103.04(15) . . ?
O1SA Dy1A Cl2A 81.59(14) . . ?
O2SA Dy1A Cl2A 81.53(15) . . ?
N2A Dy1A Cl2A 100.95(14) . . ?
N1A Dy1A Cl1A 103.07(15) . . ?
O1SA Dy1A Cl1A 81.40(15) . . ?
O2SA Dy1A Cl1A 81.70(13) . . ?
N2A Dy1A Cl1A 103.18(15) . . ?
Cl2A Dy1A Cl1A 149.73(6) . . ?
C1A N1A C5A 116.1(6) . . ?
C1A N1A Dy1A 121.8(4) . . ?
C5A N1A Dy1A 122.0(4) . . ?
C3A N2A C17A 119.8(6) . . ?
C3A N2A Dy1A 117.3(5) . . ?
C17A N2A Dy1A 122.6(5) . . ?
N1A C1A C2A 126.1(7) . . ?
N1A C1A C3A 114.1(6) . . ?
C2A C1A C3A 119.8(7) . . ?
C1A C2A H2AA 120.0 . . ?
C1A C2A H2AB 120.0 . . ?
H2AA C2A H2AB 120.0 . . ?
N2A C3A C1A 116.9(6) . . ?
N2A C3A C4A 123.6(7) . . ?
C1A C3A C4A 119.5(6) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C10A C5A C6A 121.0(7) . . ?
C10A C5A N1A 120.3(7) . . ?
C6A C5A N1A 118.7(7) . . ?
C7A C6A C5A 118.5(7) . . ?
C7A C6A C11A 119.8(7) . . ?
C5A C6A C11A 121.7(7) . . ?
C8A C7A C6A 121.3(8) . . ?
C8A C7A H7AA 119.3 . . ?
C6A C7A H7AA 119.3 . . ?
C7A C8A C9A 119.6(8) . . ?
C7A C8A H8AA 120.2 . . ?
C9A C8A H8AA 120.2 . . ?
C8A C9A C10A 121.4(9) . . ?
C8A C9A H9AA 119.3 . . ?
C10A C9A H9AA 119.3 . . ?
C5A C10A C9A 118.1(8) . . ?
C5A C10A C14A 122.8(7) . . ?
C9A C10A C14A 119.1(7) . . ?
C12A C11A C13A 111.1(7) . . ?
C12A C11A C6A 110.2(8) . . ?
C13A C11A C6A 113.6(7) . . ?
C12A C11A H11A 107.2 . . ?
C13A C11A H11A 107.2 . . ?
C6A C11A H11A 107.2 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C14A C10A 112.1(8) . . ?
C15A C14A C16A 110.8(8) . . ?
C10A C14A C16A 110.5(9) . . ?
C15A C14A H14A 107.8 . . ?
C10A C14A H14A 107.8 . . ?
C16A C14A H14A 107.8 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C22A C17A C18A 121.5(6) . . ?
C22A C17A N2A 121.3(6) . . ?
C18A C17A N2A 117.1(6) . . ?
C19A C18A C17A 117.2(7) . . ?
C19A C18A C23A 121.1(7) . . ?
C17A C18A C23A 121.7(6) . . ?
C20A C19A C18A 121.8(8) . . ?
C20A C19A H19A 119.1 . . ?
C18A C19A H19A 119.1 . . ?
C21A C20A C19A 120.2(8) . . ?
C21A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C20A C21A C22A 120.7(8) . . ?
C20A C21A H21A 119.6 . . ?
C22A C21A H21A 119.6 . . ?
C17A C22A C21A 118.4(7) . . ?
C17A C22A C26A 122.2(6) . . ?
C21A C22A C26A 119.3(7) . . ?
C24A C23A C18A 113.1(7) . . ?
C24A C23A C25A 108.8(7) . . ?
C18A C23A C25A 113.1(7) . . ?
C24A C23A H23A 107.2 . . ?
C18A C23A H23A 107.2 . . ?
C25A C23A H23A 107.2 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C28A C26A C27A 109.7(7) . . ?
C28A C26A C22A 111.8(7) . . ?
C27A C26A C22A 111.1(7) . . ?
C28A C26A H26A 108.0 . . ?
C27A C26A H26A 108.0 . . ?
C22A C26A H26A 108.0 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C1SA O1SA C4SA 108.4(6) . . ?
C1SA O1SA Dy1A 124.8(5) . . ?
C4SA O1SA Dy1A 125.8(5) . . ?
C2S* C1SA O1SA 110.3(11) . . ?
O1SA C1SA C2SA 106.2(9) . . ?
O1SA C1SA H1SA 110.5 . . ?
C2SA C1SA H1SA 110.5 . . ?
O1SA C1SA H1SB 110.5 . . ?
C2SA C1SA H1SB 110.5 . . ?
H1SA C1SA H1SB 108.7 . . ?
C2S* C1SA H1SC 109.6 . . ?
O1SA C1SA H1SC 109.6 . . ?
C2S* C1SA H1SD 109.6 . . ?
O1SA C1SA H1SD 109.6 . . ?
H1SC C1SA H1SD 108.1 . . ?
C1SA C2SA C3SA 103.0(12) . . ?
C1SA C2SA H2SA 111.2 . . ?
C3SA C2SA H2SA 111.2 . . ?
C1SA C2SA H2SB 111.2 . . ?
C3SA C2SA H2SB 111.2 . . ?
H2SA C2SA H2SB 109.1 . . ?
C1SA C2S* C3SA 101.5(12) . . ?
C1SA C2S* H2SC 111.5 . . ?
C3SA C2S* H2SC 111.5 . . ?
C1SA C2S* H2SD 111.5 . . ?
C3SA C2S* H2SD 111.5 . . ?
H2SC C2S* H2SD 109.3 . . ?
C4SA C3SA C2SA 102.7(8) . . ?
C4SA C3SA C2S* 104.0(8) . . ?
C4SA C3SA H3SA 111.2 . . ?
C2SA C3SA H3SA 111.2 . . ?
C4SA C3SA H3SB 111.2 . . ?
C2SA C3SA H3SB 111.2 . . ?
H3SA C3SA H3SB 109.1 . . ?
C4SA C3SA H3SC 110.9 . . ?
C2S* C3SA H3SC 110.9 . . ?
C4SA C3SA H3SD 110.9 . . ?
C2S* C3SA H3SD 110.9 . . ?
H3SC C3SA H3SD 109.0 . . ?
O1SA C4SA C3SA 105.7(7) . . ?
O1SA C4SA H4SA 110.6 . . ?
C3SA C4SA H4SA 110.6 . . ?
O1SA C4SA H4SB 110.6 . . ?
C3SA C4SA H4SB 110.6 . . ?
H4SA C4SA H4SB 108.7 . . ?
C8SA O2SA C5SA 108.7(6) . . ?
C8SA O2SA Dy1A 126.1(5) . . ?
C5SA O2SA Dy1A 119.4(5) . . ?
O2SA C5SA C6SA 104.8(7) . . ?
O2SA C5SA H5SA 110.8 . . ?
C6SA C5SA H5SA 110.8 . . ?
O2SA C5SA H5SB 110.8 . . ?
C6SA C5SA H5SB 110.8 . . ?
H5SA C5SA H5SB 108.9 . . ?
C5SA C6SA C7SA 102.8(7) . . ?
C5SA C6SA H6SA 111.2 . . ?
C7SA C6SA H6SA 111.2 . . ?
C5SA C6SA H6SB 111.2 . . ?
C7SA C6SA H6SB 111.2 . . ?
H6SA C6SA H6SB 109.1 . . ?
C8SA C7SA C6SA 101.6(7) . . ?
C8SA C7SA H7SA 111.5 . . ?
C6SA C7SA H7SA 111.5 . . ?
C8SA C7SA H7SB 111.5 . . ?
C6SA C7SA H7SB 111.5 . . ?
H7SA C7SA H7SB 109.3 . . ?
O2SA C8SA C7SA 105.9(8) . . ?
O2SA C8SA H8SA 110.6 . . ?
C7SA C8SA H8SA 110.6 . . ?
O2SA C8SA H8SB 110.6 . . ?
C7SA C8SA H8SB 110.6 . . ?
H8SA C8SA H8SB 108.7 . . ?
N1B Dy1B O2SB 152.2(2) . . ?
N1B Dy1B O1SB 93.5(2) . . ?
O2SB Dy1B O1SB 114.3(2) . . ?
N1B Dy1B N2B 66.5(2) . . ?
O2SB Dy1B N2B 86.0(2) . . ?
O1SB Dy1B N2B 159.29(19) . . ?
N1B Dy1B Cl1B 103.67(16) . . ?
O2SB Dy1B Cl1B 83.17(16) . . ?
O1SB Dy1B Cl1B 81.05(14) . . ?
N2B Dy1B Cl1B 98.02(18) . . ?
N1B Dy1B Cl2B 105.57(16) . . ?
O2SB Dy1B Cl2B 79.66(14) . . ?
O1SB Dy1B Cl2B 78.98(15) . . ?
N2B Dy1B Cl2B 110.46(17) . . ?
Cl1B Dy1B Cl2B 145.34(8) . . ?
C1B N1B C5B 115.7(6) . . ?
C1B N1B Dy1B 123.0(5) . . ?
C5B N1B Dy1B 121.1(4) . . ?
C3B N2B C17B 119.9(6) . . ?
C3B N2B Dy1B 118.1(5) . . ?
C17B N2B Dy1B 121.9(4) . . ?
C2B C1B N1B 126.2(8) . . ?
C2B C1B C3B 119.8(8) . . ?
N1B C1B C3B 114.0(6) . . ?
C1B C2B H2BA 120.0 . . ?
C1B C2B H2BB 120.0 . . ?
H2BA C2B H2BB 120.0 . . ?
N2B C3B C4B 123.0(7) . . ?
N2B C3B C1B 116.1(6) . . ?
C4B C3B C1B 120.9(7) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C6B C5B C10B 121.6(7) . . ?
C6B C5B N1B 120.3(7) . . ?
C10B C5B N1B 118.1(7) . . ?
C5B C6B C7B 118.1(8) . . ?
C5B C6B C11B 122.5(7) . . ?
C7B C6B C11B 119.4(8) . . ?
C8B C7B C6B 120.2(9) . . ?
C8B C7B H7BA 119.9 . . ?
C6B C7B H7BA 119.9 . . ?
C9B C8B C7B 120.8(8) . . ?
C9B C8B H8BA 119.6 . . ?
C7B C8B H8BA 119.6 . . ?
C8B C9B C10B 121.9(9) . . ?
C8B C9B H9BA 119.0 . . ?
C10B C9B H9BA 119.0 . . ?
C9B C10B C5B 117.4(8) . . ?
C9B C10B C14B 121.6(8) . . ?
C5B C10B C14B 121.1(7) . . ?
C6B C11B C13B 110.9(8) . . ?
C6B C11B C12B 111.7(9) . . ?
C13B C11B C12B 110.4(9) . . ?
C6B C11B H11B 107.9 . . ?
C13B C11B H11B 107.9 . . ?
C12B C11B H11B 107.9 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C10B C14B C15B 110.5(8) . . ?
C10B C14B C16B 112.8(7) . . ?
C15B C14B C16B 110.2(8) . . ?
C10B C14B H14B 107.7 . . ?
C15B C14B H14B 107.7 . . ?
C16B C14B H14B 107.7 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B C22B 122.1(6) . . ?
C18B C17B N2B 120.3(6) . . ?
C22B C17B N2B 117.5(6) . . ?
C19B C18B C17B 117.8(7) . . ?
C19B C18B C23B 120.0(6) . . ?
C17B C18B C23B 122.1(6) . . ?
C18B C19B C20B 120.4(7) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
C21B C20B C19B 120.8(7) . . ?
C21B C20B H20B 119.6 . . ?
C19B C20B H20B 119.6 . . ?
C20B C21B C22B 120.9(7) . . ?
C20B C21B H21B 119.5 . . ?
C22B C21B H21B 119.5 . . ?
C21B C22B C17B 117.7(7) . . ?
C21B C22B C26B 120.0(7) . . ?
C17B C22B C26B 122.3(7) . . ?
C25B C23B C24B 110.7(7) . . ?
C25B C23B C18B 112.7(7) . . ?
C24B C23B C18B 110.2(6) . . ?
C25B C23B H23B 107.7 . . ?
C24B C23B H23B 107.7 . . ?
C18B C23B H23B 107.7 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C28B C26B C22B 113.4(8) . . ?
C28B C26B C27B 108.7(7) . . ?
C22B C26B C27B 111.4(7) . . ?
C28B C26B H26B 107.7 . . ?
C22B C26B H26B 107.7 . . ?
C27B C26B H26B 107.7 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C4SB O1SB C1SB 109.5(6) . . ?
C4SB O1SB Dy1B 120.1(5) . . ?
C1SB O1SB Dy1B 125.9(5) . . ?
O1SB C1SB C2SB 104.0(7) . . ?
O1SB C1SB H1SE 111.0 . . ?
C2SB C1SB H1SE 111.0 . . ?
O1SB C1SB H1SF 111.0 . . ?
C2SB C1SB H1SF 111.0 . . ?
H1SE C1SB H1SF 109.0 . . ?
C3SB C2SB C1SB 105.1(8) . . ?
C3SB C2SB H2SE 110.7 . . ?
C1SB C2SB H2SE 110.7 . . ?
C3SB C2SB H2SF 110.7 . . ?
C1SB C2SB H2SF 110.7 . . ?
H2SE C2SB H2SF 108.8 . . ?
C2SB C3SB C4SB 102.3(7) . . ?
C2SB C3SB H3SE 111.3 . . ?
C4SB C3SB H3SE 111.3 . . ?
C2SB C3SB H3SF 111.3 . . ?
C4SB C3SB H3SF 111.3 . . ?
H3SE C3SB H3SF 109.2 . . ?
O1SB C4SB C3SB 105.0(8) . . ?
O1SB C4SB H4SC 110.7 . . ?
C3SB C4SB H4SC 110.7 . . ?
O1SB C4SB H4SD 110.7 . . ?
C3SB C4SB H4SD 110.7 . . ?
H4SC C4SB H4SD 108.8 . . ?
C5SB O2SB C8SB 108.0(6) . . ?
C5SB O2SB Dy1B 120.1(5) . . ?
C8SB O2SB Dy1B 126.3(5) . . ?
O2SB C5SB C6SB 105.3(7) . . ?
O2SB C5SB H5SC 110.7 . . ?
C6SB C5SB H5SC 110.7 . . ?
O2SB C5SB H5SD 110.7 . . ?
C6SB C5SB H5SD 110.7 . . ?
H5SC C5SB H5SD 108.8 . . ?
C5SB C6SB C7SB 103.3(8) . . ?
C5SB C6SB H6SC 111.1 . . ?
C7SB C6SB H6SC 111.1 . . ?
C5SB C6SB H6SD 111.1 . . ?
C7SB C6SB H6SD 111.1 . . ?
H6SC C6SB H6SD 109.1 . . ?
C8SB C7SB C6SB 101.7(7) . . ?
C8SB C7SB H7SC 111.4 . . ?
C6SB C7SB H7SC 111.4 . . ?
C8SB C7SB H7SD 111.4 . . ?
C6SB C7SB H7SD 111.4 . . ?
H7SC C7SB H7SD 109.3 . . ?
O2SB C8SB C7SB 105.7(7) . . ?
O2SB C8SB H8SC 110.6 . . ?
C7SB C8SB H8SC 110.6 . . ?
O2SB C8SB H8SD 110.6 . . ?
C7SB C8SB H8SD 110.6 . . ?
H8SC C8SB H8SD 108.7 . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.069

