# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1999242'
loop_
_audit_author_name
_audit_author_address
lixl
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_audit_creation_date             2019-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H33 Cl2 Dy N8 O5, C3 H7 N O, C H4 O'
_chemical_formula_sum            'C32 H44 Cl2 Dy N9 O7'
_chemical_formula_weight         900.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.7035(3)
_cell_length_b                   14.8054(3)
_cell_length_c                   20.1007(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3780.55(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.988
_cell_measurement_theta_min      2.198
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.355
_exptl_absorpt_correction_T_max  0.161
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13227
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        59.002
_diffrn_reflns_theta_max         59.002
_diffrn_reflns_theta_min         3.708
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    0.668
_reflns_Friedel_fraction_max     0.668
_reflns_number_gt                4019
_reflns_number_total             4540
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.077(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+12.3195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.923(10)
 0.077(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq, Uanis(O0AA) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 N4(H4A), N7(H7), C4(H4B), C6(H6), C7(H7A), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C30(H30)
4.b Tetrahedral OH refined with riding coordinates:
 O0AA(H0AA)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C0AA(H0AB,H0AC,H0AD)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.04152(4) 0.11178(4) 0.33299(6) 0.0283(2) Uani 1 1 d . . . . .
Cl1 Cl -0.1687(3) 0.0709(3) 0.23417(19) 0.0485(9) Uani 1 1 d . . . . .
Cl2 Cl 0.0812(2) 0.1366(2) 0.43983(16) 0.0415(8) Uani 1 1 d . . . . .
O1 O -0.1112(5) 0.2436(5) 0.3442(5) 0.032(2) Uani 1 1 d . . . . .
O2 O -0.0306(6) -0.0400(6) 0.3664(4) 0.037(2) Uani 1 1 d . . . . .
O3 O 0.2601(6) -0.1811(6) 0.2780(5) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.247775 -0.125855 0.272565 0.068 Uiso 1 1 calc GR . . . .
O4 O 0.5807(7) 0.0411(6) 0.0779(6) 0.055(3) Uani 1 1 d . . . . .
H4 H 0.633223 0.027471 0.054556 0.082 Uiso 1 1 calc GR . . . .
O5 O -0.1835(8) 0.0775(6) 0.4029(5) 0.045(2) Uani 1 1 d . . . . .
C1 C -0.0928(7) 0.3301(7) 0.3416(8) 0.029(3) Uani 1 1 d . . . . .
N1 N -0.3391(8) 0.0686(6) 0.4559(5) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.0004(10) 0.3665(8) 0.3144(6) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.0846(7) 0.2268(6) 0.2824(4) 0.020(2) Uani 1 1 d . . . . .
N3 N 0.0185(9) -0.1747(7) 0.4069(5) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.1725(7) 0.1938(6) 0.2493(5) 0.028(2) Uani 1 1 d . . . . .
H4A H 0.221716 0.230956 0.235190 0.034 Uiso 1 1 calc R . . . .
N5 N 0.3331(7) 0.1397(6) 0.1793(4) 0.022(2) Uani 1 1 d . . . . .
N6 N 0.1359(7) -0.0422(6) 0.2541(5) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.0855(10) -0.1929(8) 0.2322(6) 0.028(3) Uani 1 1 d . . . . .
N7 N 0.2627(7) 0.0750(7) 0.2037(5) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.271999 0.017154 0.195659 0.033 Uiso 1 1 calc R . . . .
C4 C 0.0825(9) 0.3119(8) 0.2853(5) 0.024(3) Uani 1 1 d . . . . .
H4B H 0.140640 0.343148 0.266432 0.029 Uiso 1 1 calc R . . . .
C5 C 0.4897(8) 0.1682(8) 0.1177(6) 0.026(3) Uani 1 1 d . . . . .
C6 C 0.0146(10) 0.4607(8) 0.3138(6) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.078428 0.484569 0.296537 0.045 Uiso 1 1 calc R . . . .
C7 C 0.4100(9) 0.1078(8) 0.1465(6) 0.027(3) Uani 1 1 d . . . . .
H7A H 0.415967 0.044342 0.140460 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1818(9) 0.1037(8) 0.2390(6) 0.028(3) Uani 1 1 d . . . . .
C9 C -0.1669(9) 0.3915(8) 0.3685(6) 0.032(3) Uani 1 1 d . . . . .
H9 H -0.229090 0.368679 0.388625 0.038 Uiso 1 1 calc R . . . .
N8 N 0.1064(7) 0.0491(6) 0.2632(5) 0.028(2) Uani 1 1 d . . . . .
C10 C 0.1826(9) -0.2302(8) 0.2497(6) 0.031(3) Uani 1 1 d . . . . .
C11 C -0.4352(8) 0.1125(9) 0.4794(6) 0.032(3) Uani 1 1 d . . . . .
H11A H -0.435216 0.175933 0.465329 0.049 Uiso 1 1 calc GR . . . .
H11B H -0.438149 0.109384 0.528039 0.049 Uiso 1 1 calc GR . . . .
H11C H -0.496618 0.081777 0.460513 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.0092(10) -0.2508(9) 0.2056(7) 0.040(3) Uani 1 1 d . . . . .
H12 H -0.058367 -0.227475 0.194887 0.048 Uiso 1 1 calc R . . . .
C13 C -0.0605(8) 0.5194(7) 0.3371(10) 0.042(3) Uani 1 1 d . . . . .
H13 H -0.051296 0.582882 0.333645 0.050 Uiso 1 1 calc R . . . .
C14 C 0.0327(11) -0.0888(9) 0.3981(7) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.093857 -0.061600 0.416411 0.045 Uiso 1 1 calc R . . . .
C15 C -0.2659(10) 0.1126(8) 0.4230(6) 0.033(3) Uani 1 1 d . . . . .
H15 H -0.276961 0.174873 0.414094 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0302(11) -0.3406(9) 0.1948(7) 0.045(4) Uani 1 1 d . . . . .
H16 H -0.021824 -0.378456 0.175476 0.053 Uiso 1 1 calc R . . . .
C17 C 0.5753(9) 0.1330(9) 0.0845(7) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.2014(11) -0.3222(9) 0.2394(7) 0.043(3) Uani 1 1 d . . . . .
H18 H 0.267229 -0.347490 0.251855 0.051 Uiso 1 1 calc R . . . .
C19 C -0.3280(12) -0.0264(9) 0.4692(8) 0.055(4) Uani 1 1 d . . . . .
H19A H -0.271284 -0.051198 0.441636 0.083 Uiso 1 1 calc GR . . . .
H19B H -0.394099 -0.057397 0.458759 0.083 Uiso 1 1 calc GR . . . .
H19C H -0.310917 -0.035347 0.516302 0.083 Uiso 1 1 calc GR . . . .
C20 C -0.0759(12) -0.2186(10) 0.3831(7) 0.055(4) Uani 1 1 d . . . . .
H20A H -0.129069 -0.172825 0.372490 0.083 Uiso 1 1 calc GR . . . .
H20B H -0.103087 -0.259123 0.417530 0.083 Uiso 1 1 calc GR . . . .
H20C H -0.059429 -0.253486 0.342963 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.1265(12) -0.3755(9) 0.2120(7) 0.044(4) Uani 1 1 d . . . . .
H21 H 0.140769 -0.437640 0.204525 0.053 Uiso 1 1 calc R . . . .
C22 C 0.4802(10) 0.2612(9) 0.1254(6) 0.038(3) Uani 1 1 d . . . . .
H22 H 0.421600 0.286404 0.148202 0.045 Uiso 1 1 calc R . . . .
C23 C 0.0634(9) -0.0977(9) 0.2388(6) 0.031(3) Uani 1 1 d . . . . .
H23 H -0.006184 -0.076285 0.231699 0.037 Uiso 1 1 calc R . . . .
C24 C -0.1511(10) 0.4826(9) 0.3661(7) 0.043(3) Uani 1 1 d . . . . .
H24 H -0.202634 0.521898 0.384526 0.051 Uiso 1 1 calc R . . . .
C25 C 0.6440(13) 0.2816(11) 0.0674(7) 0.059(4) Uani 1 1 d . . . . .
H25 H 0.697756 0.320093 0.050820 0.070 Uiso 1 1 calc R . . . .
C26 C 0.0985(16) -0.2289(11) 0.4374(10) 0.073(6) Uani 1 1 d . . . . .
H26A H 0.126236 -0.271996 0.404742 0.110 Uiso 1 1 calc GR . . . .
H26B H 0.068436 -0.261984 0.475097 0.110 Uiso 1 1 calc GR . . . .
H26C H 0.155678 -0.189946 0.453116 0.110 Uiso 1 1 calc GR . . . .
C27 C 0.5585(11) 0.3168(9) 0.0989(7) 0.047(4) Uani 1 1 d . . . . .
H27 H 0.551966 0.380464 0.103016 0.057 Uiso 1 1 calc R . . . .
C28 C 0.6512(11) 0.1921(12) 0.0602(8) 0.058(4) Uani 1 1 d . . . . .
H28 H 0.710458 0.167842 0.037519 0.069 Uiso 1 1 calc R . . . .
O6 O 0.2891(9) -0.0885(8) 0.1270(5) 0.069(3) Uani 1 1 d . . . . .
N9 N 0.1833(11) -0.1742(12) 0.0689(7) 0.073(5) Uani 1 1 d . . . . .
C29 C 0.1436(13) -0.2520(11) 0.0362(8) 0.065(5) Uani 1 1 d . . . . .
H29A H 0.200646 -0.295584 0.029633 0.097 Uiso 1 1 calc GR . . . .
H29B H 0.114422 -0.234571 -0.007104 0.097 Uiso 1 1 calc GR . . . .
H29C H 0.088129 -0.279424 0.063402 0.097 Uiso 1 1 calc GR . . . .
C30 C 0.2606(19) -0.1564(15) 0.1007(9) 0.093(7) Uani 1 1 d . . . . .
H30 H 0.307837 -0.205607 0.105833 0.112 Uiso 1 1 calc R . . . .
C31 C 0.1042(18) -0.0912(16) 0.0686(12) 0.109(8) Uani 1 1 d . . . . .
H31A H 0.097283 -0.067914 0.023156 0.164 Uiso 1 1 calc GR . . . .
H31B H 0.131266 -0.043477 0.097678 0.164 Uiso 1 1 calc GR . . . .
H31C H 0.035126 -0.111062 0.084683 0.164 Uiso 1 1 calc GR . . . .
O0AA O -0.2287(9) -0.0062(9) 0.0214(6) 0.083(4) Uani 1 1 d . U . . .
H0AA H -0.240707 -0.060963 0.013687 0.125 Uiso 1 1 calc R . . . .
C0AA C -0.1676(18) 0.0006(16) 0.0698(12) 0.110(7) Uani 1 1 d . U . . .
H0AB H -0.098473 0.021134 0.054299 0.165 Uiso 1 1 calc GR . . . .
H0AC H -0.160279 -0.058436 0.091421 0.165 Uiso 1 1 calc GR . . . .
H0AD H -0.196035 0.044266 0.101698 0.165 Uiso 1 1 calc GR . . . .


_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 Cl1 2.631(4) . ?
Dy1 Cl2 2.679(3) . ?
Dy1 O1 2.156(7) . ?
Dy1 O2 2.349(8) . ?
Dy1 O5 2.343(9) . ?
Dy1 N2 2.550(9) . ?
Dy1 N8 2.522(9) . ?
O1 C1 1.302(12) . ?
O2 C14 1.255(16) . ?
O3 C10 1.350(14) . ?
O4 C17 1.369(15) . ?
O5 C15 1.237(15) . ?
C1 C2 1.411(16) . ?
C1 C9 1.416(16) . ?
N1 C11 1.461(15) . ?
N1 C15 1.313(15) . ?
N1 C19 1.440(16) . ?
C2 C4 1.444(16) . ?
C2 C6 1.406(16) . ?
N2 N4 1.390(12) . ?
N2 C4 1.262(14) . ?
N3 C14 1.296(17) . ?
N3 C20 1.445(17) . ?
N3 C26 1.433(19) . ?
N4 C8 1.354(14) . ?
N5 N7 1.399(12) . ?
N5 C7 1.269(15) . ?
N6 N8 1.415(12) . ?
N6 C23 1.273(15) . ?
C3 C10 1.395(18) . ?
C3 C12 1.400(18) . ?
C3 C23 1.443(17) . ?
N7 C8 1.319(14) . ?
C5 C7 1.470(16) . ?
C5 C17 1.378(17) . ?
C5 C22 1.391(18) . ?
C6 C13 1.373(16) . ?
C8 N8 1.345(15) . ?
C9 C24 1.365(17) . ?
C10 C18 1.398(17) . ?
C12 C16 1.374(19) . ?
C13 C24 1.401(18) . ?
C16 C21 1.372(19) . ?
C17 C28 1.392(19) . ?
C18 C21 1.353(19) . ?
C22 C27 1.396(18) . ?
C25 C27 1.36(2) . ?
C25 C28 1.34(2) . ?
O6 C30 1.19(2) . ?
N9 C29 1.42(2) . ?
N9 C30 1.20(2) . ?
N9 C31 1.59(3) . ?
O0AA C0AA 1.25(2) . ?

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
Cl1 Dy1 Cl2 173.75(12) . . ?
O1 Dy1 Cl1 92.0(3) . . ?
O1 Dy1 Cl2 91.8(3) . . ?
O1 Dy1 O2 149.4(3) . . ?
O1 Dy1 O5 79.5(3) . . ?
O1 Dy1 N2 72.2(3) . . ?
O1 Dy1 N8 134.2(3) . . ?
O2 Dy1 Cl1 91.8(2) . . ?
O2 Dy1 Cl2 82.4(2) . . ?
O2 Dy1 N2 135.7(3) . . ?
O2 Dy1 N8 76.3(3) . . ?
O5 Dy1 Cl1 86.0(3) . . ?
O5 Dy1 Cl2 89.8(3) . . ?
O5 Dy1 O2 70.5(3) . . ?
O5 Dy1 N2 150.2(3) . . ?
O5 Dy1 N8 145.9(3) . . ?
N2 Dy1 Cl1 103.8(2) . . ?
N2 Dy1 Cl2 82.1(2) . . ?
N8 Dy1 Cl1 87.3(2) . . ?
N8 Dy1 Cl2 93.6(2) . . ?
N8 Dy1 N2 63.6(3) . . ?
C1 O1 Dy1 144.3(6) . . ?
C14 O2 Dy1 137.2(8) . . ?
C15 O5 Dy1 139.2(8) . . ?
O1 C1 C2 122.9(10) . . ?
O1 C1 C9 119.8(11) . . ?
C2 C1 C9 117.4(10) . . ?
C15 N1 C11 122.3(10) . . ?
C15 N1 C19 120.5(11) . . ?
C19 N1 C11 117.2(10) . . ?
C1 C2 C4 123.3(10) . . ?
C6 C2 C1 119.4(11) . . ?
C6 C2 C4 117.3(11) . . ?
N4 N2 Dy1 117.4(6) . . ?
C4 N2 Dy1 129.5(7) . . ?
C4 N2 N4 113.0(9) . . ?
C14 N3 C20 120.7(12) . . ?
C14 N3 C26 120.6(13) . . ?
C26 N3 C20 118.6(12) . . ?
C8 N4 N2 119.4(9) . . ?
C7 N5 N7 114.8(9) . . ?
C23 N6 N8 117.1(9) . . ?
C10 C3 C12 117.8(12) . . ?
C10 C3 C23 122.4(11) . . ?
C12 C3 C23 119.8(12) . . ?
C8 N7 N5 117.8(10) . . ?
N2 C4 C2 126.4(11) . . ?
C17 C5 C7 120.2(11) . . ?
C17 C5 C22 119.8(11) . . ?
C22 C5 C7 119.9(11) . . ?
C13 C6 C2 122.4(12) . . ?
N5 C7 C5 120.5(11) . . ?
N7 C8 N4 117.8(11) . . ?
N7 C8 N8 123.8(11) . . ?
N8 C8 N4 118.3(10) . . ?
C24 C9 C1 121.6(12) . . ?
N6 N8 Dy1 128.4(6) . . ?
C8 N8 Dy1 120.7(7) . . ?
C8 N8 N6 109.8(9) . . ?
O3 C10 C3 122.5(11) . . ?
O3 C10 C18 117.5(12) . . ?
C3 C10 C18 119.9(11) . . ?
C16 C12 C3 121.2(13) . . ?
C6 C13 C24 117.9(11) . . ?
O2 C14 N3 123.1(13) . . ?
O5 C15 N1 123.7(12) . . ?
C21 C16 C12 119.9(12) . . ?
O4 C17 C5 117.6(10) . . ?
O4 C17 C28 123.7(12) . . ?
C5 C17 C28 118.6(13) . . ?
C21 C18 C10 120.5(13) . . ?
C18 C21 C16 120.6(13) . . ?
C5 C22 C27 118.6(12) . . ?
N6 C23 C3 120.8(11) . . ?
C9 C24 C13 121.2(11) . . ?
C28 C25 C27 119.0(13) . . ?
C25 C27 C22 121.4(13) . . ?
C25 C28 C17 122.5(14) . . ?
C29 N9 C31 113.6(15) . . ?
C30 N9 C29 136(2) . . ?
C30 N9 C31 110(2) . . ?
O6 C30 N9 132(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 12(3) . . . . ?
Dy1 O1 C1 C9 -166.0(10) . . . . ?
Dy1 O2 C14 N3 -177.3(8) . . . . ?
Dy1 O5 C15 N1 169.3(9) . . . . ?
Dy1 N2 N4 C8 7.1(12) . . . . ?
Dy1 N2 C4 C2 -5.7(17) . . . . ?
O1 C1 C2 C4 2(2) . . . . ?
O1 C1 C2 C6 -179.7(12) . . . . ?
O1 C1 C9 C24 -179.3(13) . . . . ?
O3 C10 C18 C21 179.2(12) . . . . ?
O4 C17 C28 C25 -179.9(15) . . . . ?
C1 C2 C4 N2 -2.9(19) . . . . ?
C1 C2 C6 C13 -2(2) . . . . ?
C1 C9 C24 C13 0(2) . . . . ?
C2 C1 C9 C24 2(2) . . . . ?
C2 C6 C13 C24 4(2) . . . . ?
N2 N4 C8 N7 175.6(9) . . . . ?
N2 N4 C8 N8 -2.0(16) . . . . ?
N4 N2 C4 C2 178.0(10) . . . . ?
N4 C8 N8 Dy1 -4.4(14) . . . . ?
N4 C8 N8 N6 -173.4(10) . . . . ?
N5 N7 C8 N4 0.0(15) . . . . ?
N5 N7 C8 N8 177.4(10) . . . . ?
C3 C10 C18 C21 0.7(19) . . . . ?
C3 C12 C16 C21 2(2) . . . . ?
N7 N5 C7 C5 179.7(9) . . . . ?
N7 C8 N8 Dy1 178.2(8) . . . . ?
N7 C8 N8 N6 9.2(16) . . . . ?
C4 C2 C6 C13 176.7(14) . . . . ?
C4 N2 N4 C8 -176.1(10) . . . . ?
C5 C17 C28 C25 0(2) . . . . ?
C5 C22 C27 C25 -1(2) . . . . ?
C6 C2 C4 N2 178.6(11) . . . . ?
C6 C13 C24 C9 -3(2) . . . . ?
C7 N5 N7 C8 179.0(10) . . . . ?
C7 C5 C17 O4 2.0(18) . . . . ?
C7 C5 C17 C28 -177.6(12) . . . . ?
C7 C5 C22 C27 178.5(11) . . . . ?
C9 C1 C2 C4 -179.9(11) . . . . ?
C9 C1 C2 C6 -1.4(18) . . . . ?
N8 N6 C23 C3 -176.5(10) . . . . ?
C10 C3 C12 C16 -2.3(19) . . . . ?
C10 C3 C23 N6 7.9(19) . . . . ?
C10 C18 C21 C16 -1(2) . . . . ?
C11 N1 C15 O5 179.4(11) . . . . ?
C12 C3 C10 O3 -177.4(11) . . . . ?
C12 C3 C10 C18 1.0(18) . . . . ?
C12 C3 C23 N6 -170.2(12) . . . . ?
C12 C16 C21 C18 0(2) . . . . ?
C17 C5 C7 N5 177.3(11) . . . . ?
C17 C5 C22 C27 0.0(19) . . . . ?
C19 N1 C15 O5 -1.7(19) . . . . ?
C20 N3 C14 O2 -3.2(19) . . . . ?
C22 C5 C7 N5 -1.1(17) . . . . ?
C22 C5 C17 O4 -179.6(11) . . . . ?
C22 C5 C17 C28 0.8(19) . . . . ?
C23 N6 N8 Dy1 49.7(14) . . . . ?
C23 N6 N8 C8 -142.4(11) . . . . ?
C23 C3 C10 O3 4.5(19) . . . . ?
C23 C3 C10 C18 -177.1(12) . . . . ?
C23 C3 C12 C16 175.8(12) . . . . ?
C26 N3 C14 O2 173.4(14) . . . . ?
C27 C25 C28 C17 -1(2) . . . . ?
C28 C25 C27 C22 2(2) . . . . ?
C29 N9 C30 O6 179.9(17) . . . . ?
C31 N9 C30 O6 -5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.923(10)
2 0.077(10)

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1999245'
loop_
_audit_author_name
_audit_author_address
lixl
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_audit_creation_date             2019-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 Dy N12 O8, 3(C H4 O), Br, H2 O'
_chemical_formula_sum            'C49 H60 Br Dy N12 O12'
_chemical_formula_weight         1251.50
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8533(10)
_cell_length_b                   14.0240(13)
_cell_length_c                   15.7182(11)
_cell_angle_alpha                73.824(7)
_cell_angle_beta                 84.468(6)
_cell_angle_gamma                78.174(7)
_cell_volume                     2661.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.299
_diffrn_reflns_theta_min         2.945
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9487
_reflns_number_total             12230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.645
_refine_diff_density_min         -4.268
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0808
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+33.7059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 O4-H4
 0.85 with sigma of 0.01
 C11-H3
 1.904984 with sigma of 0.02
 Dy1-H3
 3.013578 with sigma of 0.02
 C45-H4
 1.890562 with sigma of 0.02
 Dy1-H4
 2.979483 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4A), N11(H11), N12(H12), C2(H2A), C4(H4B), C5(H5A), C8(H8A),
 C9(H9), C10(H10), C13(H13), C20(H20), C21(H21), C22(H22), C24(H24), C27(H27),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C46(H46)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C)
4.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6), O7(H7), O8(H8), O9(H9A), O10(H10A), O11(H11D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.64883(3) 0.47254(3) 0.13976(2) 0.01180(12) Uani 1 1 d D . . . .
O1 O 0.5344(5) 0.6136(4) 0.0771(4) 0.0154(12) Uani 1 1 d . . . . .
O2 O 0.7401(5) 0.4015(4) 0.0434(4) 0.0154(12) Uani 1 1 d . U . . .
O3 O 0.5086(5) 0.4126(4) 0.0824(4) 0.0147(12) Uani 1 1 d D . . . .
H3 H 0.513(3) 0.407(6) 0.029(2) 0.022 Uiso 1 1 d DR . . . .
O4 O 0.7708(5) 0.5884(5) 0.0679(4) 0.0217(13) Uani 1 1 d D . . . .
H4 H 0.774(5) 0.637(4) 0.090(4) 0.033 Uiso 1 1 d DR . . . .
O5 O 0.6488(5) -0.0111(5) 0.5278(4) 0.0223(14) Uani 1 1 d . . . . .
H5 H 0.641203 0.044800 0.492172 0.034 Uiso 1 1 calc GR . . . .
O6 O 1.0385(5) 0.2291(5) 0.3722(4) 0.0216(14) Uani 1 1 d . . . . .
H6 H 1.084225 0.209471 0.409308 0.032 Uiso 1 1 calc GR . . . .
O7 O 0.7025(5) 0.6118(5) 0.5419(4) 0.0234(14) Uani 1 1 d . . . . .
H7 H 0.726760 0.603707 0.493719 0.035 Uiso 1 1 calc GR . . . .
O8 O 0.4250(5) 0.5743(5) 0.4537(4) 0.0262(15) Uani 1 1 d . . . . .
H8 H 0.465027 0.536555 0.428232 0.039 Uiso 1 1 calc GR . . . .
N1 N 0.6436(5) 0.5937(5) 0.2328(4) 0.0119(13) Uani 1 1 d . . . . .
N2 N 0.6963(5) 0.5531(5) 0.3120(4) 0.0127(14) Uani 1 1 d . . . . .
H2 H 0.680680 0.579363 0.356023 0.015 Uiso 1 1 calc R . . . .
N3 N 0.6779(5) 0.2834(5) 0.2088(4) 0.0139(14) Uani 1 1 d . . . . .
N4 N 0.6369(6) 0.2522(5) 0.2948(4) 0.0155(14) Uani 1 1 d . . . . .
H4A H 0.655133 0.191139 0.326477 0.019 Uiso 1 1 calc R . . . .
N5 N 0.4737(5) 0.4777(5) 0.3238(4) 0.0117(13) Uani 1 1 d . . . . .
N6 N 0.5413(6) 0.4151(5) 0.2765(4) 0.0137(14) Uani 1 1 d . . . . .
N7 N 0.7910(5) 0.4261(5) 0.2506(5) 0.0149(14) Uani 1 1 d . . . . .
N8 N 0.8142(5) 0.4829(5) 0.4556(4) 0.0124(13) Uani 1 1 d . . . . .
N9 N 0.8749(6) 0.3420(5) 0.2724(5) 0.0162(15) Uani 1 1 d . . . . .
N10 N 0.5458(5) 0.1911(5) 0.4613(4) 0.0120(13) Uani 1 1 d . . . . .
N11 N 0.8330(6) 0.4355(5) 0.3894(4) 0.0177(15) Uani 1 1 d . . . . .
H11 H 0.882876 0.383281 0.394085 0.021 Uiso 1 1 calc R . . . .
N12 N 0.5233(6) 0.2896(5) 0.4091(5) 0.0170(15) Uani 1 1 d . . . . .
H12 H 0.478827 0.333068 0.430019 0.020 Uiso 1 1 calc R . . . .
C1 C 0.5035(6) 0.7091(6) 0.0781(5) 0.0113(15) Uani 1 1 d . . . . .
C2 C 0.4146(7) 0.5546(6) 0.2749(5) 0.0144(16) Uani 1 1 d . . . . .
H2A H 0.413957 0.559757 0.214641 0.017 Uiso 1 1 calc R . . . .
C3 C 0.5673(6) 0.3212(6) 0.3269(5) 0.0117(15) Uani 1 1 d . . . . .
C4 C 0.4459(7) 0.7790(6) 0.0098(6) 0.0182(18) Uani 1 1 d . . . . .
H4B H 0.431776 0.758013 -0.038399 0.022 Uiso 1 1 calc R . . . .
C5 C 0.7311(7) 0.2100(6) 0.1778(6) 0.0162(17) Uani 1 1 d . . . . .
H5A H 0.735598 0.144916 0.214811 0.019 Uiso 1 1 calc R . . . .
C6 C 0.7740(6) 0.4698(6) 0.3161(6) 0.0162(17) Uani 1 1 d . . . . .
C7 C 1.0175(6) 0.2290(6) 0.2219(6) 0.0146(16) Uani 1 1 d . . . . .
C8 C 0.9264(7) 0.3123(6) 0.2090(5) 0.0157(17) Uani 1 1 d . . . . .
H8A H 0.905386 0.344981 0.151525 0.019 Uiso 1 1 calc R . . . .
C9 C 0.8783(6) 0.4493(7) 0.5199(6) 0.0173(17) Uani 1 1 d . . . . .
H9 H 0.934547 0.396059 0.518683 0.021 Uiso 1 1 calc R . . . .
C10 C 0.5908(6) 0.6842(6) 0.2235(5) 0.0142(16) Uani 1 1 d . . . . .
H10 H 0.592635 0.713390 0.269589 0.017 Uiso 1 1 calc R . . . .
C11 C 0.4023(7) 0.4047(8) 0.1179(6) 0.023(2) Uani 1 1 d D . . . .
H11A H 0.375852 0.358381 0.094386 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.357023 0.469962 0.101551 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.403045 0.380510 0.181302 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.7876(6) 0.3147(6) 0.0273(6) 0.0154(16) Uani 1 1 d . . . . .
C13 C 0.4867(7) 0.1729(6) 0.5325(5) 0.0162(17) Uani 1 1 d . . . . .
H13 H 0.432371 0.224490 0.541757 0.019 Uiso 1 1 calc R . . . .
C14 C 0.5758(7) -0.0096(6) 0.5959(6) 0.0164(17) Uani 1 1 d . . . . .
C15 C 0.5287(7) 0.7456(6) 0.1480(6) 0.0177(17) Uani 1 1 d . . . . .
C16 C 0.3486(6) 0.6344(6) 0.3093(6) 0.0137(16) Uani 1 1 d . . . . .
C17 C 0.3562(7) 0.6416(6) 0.3950(6) 0.0152(17) Uani 1 1 d . . . . .
C18 C 0.4998(7) 0.0764(6) 0.5993(6) 0.0149(16) Uani 1 1 d . . . . .
C19 C 0.7841(6) 0.2201(6) 0.0908(6) 0.0155(17) Uani 1 1 d . . . . .
C20 C 1.0557(7) 0.1874(7) 0.1518(6) 0.0198(18) Uani 1 1 d . . . . .
H20 H 1.021922 0.213659 0.098190 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2801(7) 0.7100(7) 0.2523(6) 0.0213(19) Uani 1 1 d . . . . .
H21 H 0.275883 0.706638 0.194464 0.026 Uiso 1 1 calc R . . . .
C22 C 0.4271(7) 0.0682(7) 0.6728(6) 0.0187(18) Uani 1 1 d . . . . .
H22 H 0.373767 0.123360 0.675325 0.022 Uiso 1 1 calc R . . . .
C23 C 1.0710(7) 0.1882(7) 0.3033(6) 0.0178(17) Uani 1 1 d . . . . .
C24 C 0.2950(7) 0.7226(7) 0.4230(6) 0.0224(19) Uani 1 1 d . . . . .
H24 H 0.300658 0.727695 0.480063 0.027 Uiso 1 1 calc R . . . .
C25 C 0.7792(7) 0.5726(7) 0.6030(6) 0.0178(17) Uani 1 1 d . . . . .
C26 C 0.8635(6) 0.4938(6) 0.5942(5) 0.0155(17) Uani 1 1 d . . . . .
C27 C 0.5805(7) -0.0982(7) 0.6654(6) 0.0207(18) Uani 1 1 d . . . . .
H27 H 0.631974 -0.154675 0.662824 0.025 Uiso 1 1 calc R . . . .
C28 C 1.1568(7) 0.1084(7) 0.3094(6) 0.0213(19) Uani 1 1 d . . . . .
H28 H 1.190551 0.080181 0.362813 0.026 Uiso 1 1 calc R . . . .
C29 C 0.8947(7) 0.2244(7) -0.0721(6) 0.022(2) Uani 1 1 d . . . . .
H29 H 0.931817 0.225772 -0.126142 0.026 Uiso 1 1 calc R . . . .
C30 C 0.8454(7) 0.3137(7) -0.0533(6) 0.023(2) Uani 1 1 d . . . . .
H30 H 0.850454 0.374627 -0.094823 0.028 Uiso 1 1 calc R . . . .
C31 C 0.8359(7) 0.1308(7) 0.0691(6) 0.0182(18) Uani 1 1 d . . . . .
H31 H 0.833805 0.068929 0.110282 0.022 Uiso 1 1 calc R . . . .
C32 C 0.4890(7) 0.8465(6) 0.1488(6) 0.022(2) Uani 1 1 d . . . . .
H32 H 0.503630 0.868644 0.196179 0.027 Uiso 1 1 calc R . . . .
C33 C 0.2263(7) 0.7952(7) 0.3657(7) 0.024(2) Uani 1 1 d . . . . .
H33 H 0.184625 0.848403 0.384933 0.029 Uiso 1 1 calc R . . . .
C34 C 0.9386(7) 0.4576(8) 0.6608(6) 0.025(2) Uani 1 1 d . . . . .
H34 H 0.995889 0.406594 0.655828 0.030 Uiso 1 1 calc R . . . .
C35 C 0.5113(7) -0.1025(7) 0.7363(6) 0.0212(19) Uani 1 1 d . . . . .
H35 H 0.516370 -0.161574 0.782164 0.025 Uiso 1 1 calc R . . . .
C36 C 0.9288(8) 0.4969(9) 0.7341(6) 0.031(2) Uani 1 1 d . . . . .
H36 H 0.978395 0.471598 0.778036 0.037 Uiso 1 1 calc R . . . .
C37 C 1.1418(7) 0.1086(7) 0.1583(6) 0.023(2) Uani 1 1 d . . . . .
H37 H 1.164829 0.082054 0.110285 0.028 Uiso 1 1 calc R . . . .
C38 C 1.1930(7) 0.0700(7) 0.2376(6) 0.0219(19) Uani 1 1 d . . . . .
H38 H 1.252028 0.018029 0.242638 0.026 Uiso 1 1 calc R . . . .
C39 C 0.8893(7) 0.1323(7) -0.0109(6) 0.025(2) Uani 1 1 d . . . . .
H39 H 0.921689 0.072141 -0.024046 0.029 Uiso 1 1 calc R . . . .
C40 C 0.4324(7) -0.0194(7) 0.7415(6) 0.0198(18) Uani 1 1 d . . . . .
H40 H 0.384399 -0.022691 0.790004 0.024 Uiso 1 1 calc R . . . .
C41 C 0.4086(8) 0.8788(7) 0.0105(6) 0.025(2) Uani 1 1 d . . . . .
H41 H 0.369698 0.922868 -0.036292 0.030 Uiso 1 1 calc R . . . .
C42 C 0.4292(8) 0.9137(7) 0.0817(6) 0.024(2) Uani 1 1 d . . . . .
H42 H 0.403220 0.980152 0.083439 0.029 Uiso 1 1 calc R . . . .
C43 C 0.2184(8) 0.7898(7) 0.2797(7) 0.027(2) Uani 1 1 d . . . . .
H43 H 0.172217 0.839198 0.241152 0.032 Uiso 1 1 calc R . . . .
C44 C 0.8440(9) 0.5743(8) 0.7410(7) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.837447 0.601141 0.789471 0.038 Uiso 1 1 calc R . . . .
C45 C 0.8618(9) 0.5756(9) 0.0109(8) 0.043(3) Uani 1 1 d D . . . .
H45A H 0.861181 0.635969 -0.036602 0.065 Uiso 1 1 calc GR . . . .
H45B H 0.861100 0.519755 -0.013023 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.924808 0.562220 0.043729 0.065 Uiso 1 1 calc GR . . . .
C46 C 0.7689(8) 0.6118(7) 0.6760(7) 0.028(2) Uani 1 1 d . . . . .
H46 H 0.711963 0.663067 0.681410 0.034 Uiso 1 1 calc R . . . .
O9 O 0.8402(5) -0.0449(5) 0.2731(5) 0.0273(15) Uani 1 1 d . . . . .
H9A H 0.821753 -0.099645 0.293724 0.041 Uiso 1 1 calc GR . . . .
C47 C 0.9556(8) -0.0598(9) 0.2658(8) 0.040(3) Uani 1 1 d . . . . .
H47A H 0.984142 -0.098698 0.321898 0.060 Uiso 1 1 calc GR . . . .
H47B H 0.977332 0.004679 0.249278 0.060 Uiso 1 1 calc GR . . . .
H47C H 0.981455 -0.095141 0.221548 0.060 Uiso 1 1 calc GR . . . .
O10 O 0.7614(5) 0.0723(5) 0.3830(4) 0.0251(15) Uani 1 1 d . . . . .
H10A H 0.782686 0.023795 0.362384 0.038 Uiso 1 1 calc GR . . . .
C48 C 0.8468(8) 0.0920(8) 0.4229(8) 0.035(2) Uani 1 1 d . . . . .
H48A H 0.900216 0.112125 0.378180 0.053 Uiso 1 1 calc GR . . . .
H48B H 0.877108 0.031907 0.466174 0.053 Uiso 1 1 calc GR . . . .
H48C H 0.820571 0.145151 0.451267 0.053 Uiso 1 1 calc GR . . . .
O11 O 0.8241(8) 0.7301(6) 0.1341(6) 0.048(2) Uani 1 1 d . . . . .
H11D H 0.829934 0.722977 0.187092 0.073 Uiso 1 1 calc GR . . . .
C49 C 0.7905(13) 0.8322(11) 0.0923(9) 0.061(4) Uani 1 1 d . . . . .
H49A H 0.737794 0.862009 0.129637 0.092 Uiso 1 1 calc GR . . . .
H49B H 0.760423 0.838809 0.036928 0.092 Uiso 1 1 calc GR . . . .
H49C H 0.850170 0.866029 0.081674 0.092 Uiso 1 1 calc GR . . . .
Br1 Br 0.81273(12) 0.73089(10) 0.33531(10) 0.0520(4) Uani 1 1 d . . . . .
O12 O 1.1799(6) 0.1683(6) 0.4999(5) 0.039(2) Uani 1 1 d . . . . .
H12A H 1.176519 0.201871 0.537880 0.058 Uiso 1 1 d G . . . .
H12B H 1.239328 0.127809 0.502821 0.058 Uiso 1 1 d G . . . .


_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 O1 2.246(5) . ?
Dy1 O2 2.164(6) . ?
Dy1 O3 2.475(6) . ?
Dy1 O4 2.460(6) . ?
Dy1 N1 2.520(7) . ?
Dy1 N3 2.534(7) . ?
Dy1 N6 2.470(7) . ?
Dy1 N7 2.509(7) . ?
O1 C1 1.321(9) . ?
O2 C12 1.325(10) . ?
O3 H3 0.853(9) . ?
O3 C11 1.439(10) . ?
O4 H4 0.856(10) . ?
O4 C45 1.416(11) . ?
O5 H5 0.8200 . ?
O5 C14 1.356(10) . ?
O6 H6 0.8200 . ?
O6 C23 1.354(10) . ?
O7 H7 0.8200 . ?
O7 C25 1.365(10) . ?
O8 H8 0.8200 . ?
O8 C17 1.361(10) . ?
N1 N2 1.393(9) . ?
N1 C10 1.287(10) . ?
N2 H2 0.8600 . ?
N2 C6 1.364(10) . ?
N3 N4 1.386(9) . ?
N3 C5 1.302(10) . ?
N4 H4A 0.8600 . ?
N4 C3 1.349(10) . ?
N5 N6 1.415(9) . ?
N5 C2 1.284(10) . ?
N6 C3 1.327(10) . ?
N7 N9 1.412(9) . ?
N7 C6 1.318(11) . ?
N8 N11 1.362(9) . ?
N8 C9 1.288(11) . ?
N9 C8 1.265(11) . ?
N10 N12 1.384(9) . ?
N10 C13 1.284(11) . ?
N11 H11 0.8600 . ?
N11 C6 1.359(10) . ?
N12 H12 0.8600 . ?
N12 C3 1.352(10) . ?
C1 C4 1.391(11) . ?
C1 C15 1.424(11) . ?
C2 H2A 0.9300 . ?
C2 C16 1.458(10) . ?
C4 H4B 0.9300 . ?
C4 C41 1.386(12) . ?
C5 H5A 0.9300 . ?
C5 C19 1.451(12) . ?
C7 C8 1.459(11) . ?
C7 C20 1.390(12) . ?
C7 C23 1.428(12) . ?
C8 H8A 0.9300 . ?
C9 H9 0.9300 . ?
C9 C26 1.450(12) . ?
C10 H10 0.9300 . ?
C10 C15 1.455(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.427(12) . ?
C12 C30 1.407(12) . ?
C13 H13 0.9300 . ?
C13 C18 1.453(12) . ?
C14 C18 1.398(11) . ?
C14 C27 1.402(12) . ?
C15 C32 1.405(11) . ?
C16 C17 1.393(11) . ?
C16 C21 1.394(11) . ?
C17 C24 1.396(11) . ?
C18 C22 1.409(12) . ?
C19 C31 1.407(11) . ?
C20 H20 0.9300 . ?
C20 C37 1.383(12) . ?
C21 H21 0.9300 . ?
C21 C43 1.381(12) . ?
C22 H22 0.9300 . ?
C22 C40 1.386(12) . ?
C23 C28 1.391(11) . ?
C24 H24 0.9300 . ?
C24 C33 1.379(12) . ?
C25 C26 1.407(12) . ?
C25 C46 1.389(13) . ?
C26 C34 1.409(12) . ?
C27 H27 0.9300 . ?
C27 C35 1.353(13) . ?
C28 H28 0.9300 . ?
C28 C38 1.383(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(12) . ?
C29 C39 1.389(14) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C39 1.370(12) . ?
C32 H32 0.9300 . ?
C32 C42 1.377(12) . ?
C33 H33 0.9300 . ?
C33 C43 1.390(13) . ?
C34 H34 0.9300 . ?
C34 C36 1.394(14) . ?
C35 H35 0.9300 . ?
C35 C40 1.395(13) . ?
C36 H36 0.9300 . ?
C36 C44 1.391(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(13) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.407(13) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C46 1.391(15) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
O9 H9A 0.8200 . ?
O9 C47 1.452(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O10 H10A 0.8200 . ?
O10 C48 1.424(12) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O11 H11D 0.8200 . ?
O11 C49 1.394(17) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O12 H12A 0.8494 . ?
O12 H12B 0.8505 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O3 75.1(2) . . ?
O1 Dy1 O4 78.4(2) . . ?
O1 Dy1 N1 73.4(2) . . ?
O1 Dy1 N3 147.1(2) . . ?
O1 Dy1 N6 97.9(2) . . ?
O1 Dy1 N7 135.8(2) . . ?
O2 Dy1 O1 112.9(2) . . ?
O2 Dy1 O3 79.0(2) . . ?
O2 Dy1 O4 76.2(2) . . ?
O2 Dy1 N1 145.9(2) . . ?
O2 Dy1 N3 72.9(2) . . ?
O2 Dy1 N6 135.3(2) . . ?
O2 Dy1 N7 96.9(2) . . ?
O3 Dy1 N1 133.1(2) . . ?
O3 Dy1 N3 74.4(2) . . ?
O3 Dy1 N7 145.2(2) . . ?
O4 Dy1 O3 132.7(2) . . ?
O4 Dy1 N1 72.3(2) . . ?
O4 Dy1 N3 132.7(2) . . ?
O4 Dy1 N6 144.1(2) . . ?
O4 Dy1 N7 77.9(2) . . ?
N1 Dy1 N3 121.1(2) . . ?
N6 Dy1 O3 78.6(2) . . ?
N6 Dy1 N1 72.4(2) . . ?
N6 Dy1 N3 64.0(2) . . ?
N6 Dy1 N7 80.8(2) . . ?
N7 Dy1 N1 64.0(2) . . ?
N7 Dy1 N3 71.4(2) . . ?
C1 O1 Dy1 141.7(5) . . ?
C12 O2 Dy1 145.5(5) . . ?
Dy1 O3 H3 120.7(16) . . ?
C11 O3 Dy1 129.1(5) . . ?
C11 O3 H3 108.6(16) . . ?
Dy1 O4 H4 118.1(17) . . ?
C45 O4 Dy1 130.7(6) . . ?
C45 O4 H4 108.3(18) . . ?
C14 O5 H5 109.5 . . ?
C23 O6 H6 109.5 . . ?
C25 O7 H7 109.5 . . ?
C17 O8 H8 109.5 . . ?
N2 N1 Dy1 115.2(5) . . ?
C10 N1 Dy1 130.1(5) . . ?
C10 N1 N2 114.3(7) . . ?
N1 N2 H2 121.7 . . ?
C6 N2 N1 116.6(6) . . ?
C6 N2 H2 121.7 . . ?
N4 N3 Dy1 116.1(5) . . ?
C5 N3 Dy1 129.7(6) . . ?
C5 N3 N4 114.0(7) . . ?
N3 N4 H4A 121.2 . . ?
C3 N4 N3 117.6(7) . . ?
C3 N4 H4A 121.2 . . ?
C2 N5 N6 114.4(6) . . ?
N5 N6 Dy1 126.2(5) . . ?
C3 N6 Dy1 119.5(5) . . ?
C3 N6 N5 111.4(6) . . ?
N9 N7 Dy1 131.7(5) . . ?
C6 N7 Dy1 117.1(5) . . ?
C6 N7 N9 108.7(6) . . ?
C9 N8 N11 116.5(7) . . ?
C8 N9 N7 117.2(7) . . ?
C13 N10 N12 114.4(7) . . ?
N8 N11 H11 119.6 . . ?
C6 N11 N8 120.8(7) . . ?
C6 N11 H11 119.6 . . ?
N10 N12 H12 118.2 . . ?
C3 N12 N10 123.6(7) . . ?
C3 N12 H12 118.2 . . ?
O1 C1 C4 121.2(7) . . ?
O1 C1 C15 121.9(7) . . ?
C4 C1 C15 116.9(7) . . ?
N5 C2 H2A 118.5 . . ?
N5 C2 C16 123.0(7) . . ?
C16 C2 H2A 118.5 . . ?
N4 C3 N12 117.6(7) . . ?
N6 C3 N4 119.8(7) . . ?
N6 C3 N12 122.6(7) . . ?
C1 C4 H4B 118.7 . . ?
C41 C4 C1 122.6(8) . . ?
C41 C4 H4B 118.7 . . ?
N3 C5 H5A 116.9 . . ?
N3 C5 C19 126.2(8) . . ?
C19 C5 H5A 116.9 . . ?
N7 C6 N2 120.7(7) . . ?
N7 C6 N11 122.2(7) . . ?
N11 C6 N2 117.1(7) . . ?
C20 C7 C8 119.1(8) . . ?
C20 C7 C23 117.8(7) . . ?
C23 C7 C8 123.1(7) . . ?
N9 C8 C7 123.0(8) . . ?
N9 C8 H8A 118.5 . . ?
C7 C8 H8A 118.5 . . ?
N8 C9 H9 119.7 . . ?
N8 C9 C26 120.5(7) . . ?
C26 C9 H9 119.7 . . ?
N1 C10 H10 116.7 . . ?
N1 C10 C15 126.6(7) . . ?
C15 C10 H10 116.7 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C19 121.7(7) . . ?
O2 C12 C30 120.4(8) . . ?
C30 C12 C19 117.9(8) . . ?
N10 C13 H13 118.1 . . ?
N10 C13 C18 123.9(8) . . ?
C18 C13 H13 118.1 . . ?
O5 C14 C18 122.4(8) . . ?
O5 C14 C27 117.2(7) . . ?
C18 C14 C27 120.3(8) . . ?
C1 C15 C10 124.6(7) . . ?
C32 C15 C1 119.8(8) . . ?
C32 C15 C10 115.6(8) . . ?
C17 C16 C2 122.6(7) . . ?
C17 C16 C21 118.8(7) . . ?
C21 C16 C2 118.5(8) . . ?
O8 C17 C16 122.8(7) . . ?
O8 C17 C24 116.9(8) . . ?
C16 C17 C24 120.2(7) . . ?
C14 C18 C13 126.0(8) . . ?
C14 C18 C22 117.2(8) . . ?
C22 C18 C13 116.8(7) . . ?
C12 C19 C5 123.9(7) . . ?
C31 C19 C5 117.4(8) . . ?
C31 C19 C12 118.8(8) . . ?
C7 C20 H20 118.6 . . ?
C37 C20 C7 122.8(8) . . ?
C37 C20 H20 118.6 . . ?
C16 C21 H21 119.3 . . ?
C43 C21 C16 121.4(8) . . ?
C43 C21 H21 119.3 . . ?
C18 C22 H22 118.9 . . ?
C40 C22 C18 122.2(8) . . ?
C40 C22 H22 118.9 . . ?
O6 C23 C7 119.5(7) . . ?
O6 C23 C28 121.5(8) . . ?
C28 C23 C7 119.0(8) . . ?
C17 C24 H24 120.1 . . ?
C33 C24 C17 119.8(8) . . ?
C33 C24 H24 120.1 . . ?
O7 C25 C26 121.7(8) . . ?
O7 C25 C46 117.1(8) . . ?
C46 C25 C26 121.2(8) . . ?
C25 C26 C9 123.8(7) . . ?
C25 C26 C34 117.7(8) . . ?
C34 C26 C9 118.4(8) . . ?
C14 C27 H27 119.6 . . ?
C35 C27 C14 120.8(8) . . ?
C35 C27 H27 119.6 . . ?
C23 C28 H28 119.3 . . ?
C38 C28 C23 121.4(8) . . ?
C38 C28 H28 119.3 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C39 120.4(8) . . ?
C39 C29 H29 119.8 . . ?
C12 C30 H30 119.2 . . ?
C29 C30 C12 121.5(9) . . ?
C29 C30 H30 119.2 . . ?
C19 C31 H31 119.1 . . ?
C39 C31 C19 121.9(9) . . ?
C39 C31 H31 119.1 . . ?
C15 C32 H32 118.9 . . ?
C42 C32 C15 122.1(8) . . ?
C42 C32 H32 118.9 . . ?
C24 C33 H33 119.6 . . ?
C24 C33 C43 120.8(8) . . ?
C43 C33 H33 119.6 . . ?
C26 C34 H34 119.4 . . ?
C36 C34 C26 121.3(9) . . ?
C36 C34 H34 119.4 . . ?
C27 C35 H35 119.6 . . ?
C27 C35 C40 120.9(8) . . ?
C40 C35 H35 119.6 . . ?
C34 C36 H36 120.3 . . ?
C44 C36 C34 119.4(9) . . ?
C44 C36 H36 120.3 . . ?
C20 C37 H37 120.6 . . ?
C20 C37 C38 118.9(8) . . ?
C38 C37 H37 120.6 . . ?
C28 C38 C37 120.2(8) . . ?
C28 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C29 C39 H39 120.2 . . ?
C31 C39 C29 119.5(8) . . ?
C31 C39 H39 120.2 . . ?
C22 C40 C35 118.5(8) . . ?
C22 C40 H40 120.7 . . ?
C35 C40 H40 120.7 . . ?
C4 C41 H41 119.8 . . ?
C4 C41 C42 120.4(8) . . ?
C42 C41 H41 119.8 . . ?
C32 C42 C41 118.0(8) . . ?
C32 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
C21 C43 C33 119.0(8) . . ?
C21 C43 H43 120.5 . . ?
C33 C43 H43 120.5 . . ?
C36 C44 H44 119.7 . . ?
C36 C44 C46 120.7(9) . . ?
C46 C44 H44 119.7 . . ?
O4 C45 H45A 109.5 . . ?
O4 C45 H45B 109.5 . . ?
O4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C25 C46 C44 119.7(9) . . ?
C25 C46 H46 120.1 . . ?
C44 C46 H46 120.1 . . ?
C47 O9 H9A 109.5 . . ?
O9 C47 H47A 109.5 . . ?
O9 C47 H47B 109.5 . . ?
O9 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 O10 H10A 109.5 . . ?
O10 C48 H48A 109.5 . . ?
O10 C48 H48B 109.5 . . ?
O10 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O11 H11D 109.5 . . ?
O11 C49 H49A 109.5 . . ?
O11 C49 H49B 109.5 . . ?
O11 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H12A O12 H12B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C4 163.0(6) . . . . ?
Dy1 O1 C1 C15 -16.1(14) . . . . ?
Dy1 O2 C12 C19 2.2(14) . . . . ?
Dy1 O2 C12 C30 -176.3(7) . . . . ?
Dy1 N1 N2 C6 23.0(9) . . . . ?
Dy1 N1 C10 C15 -8.2(13) . . . . ?
Dy1 N3 N4 C3 13.7(9) . . . . ?
Dy1 N3 C5 C19 -3.3(12) . . . . ?
Dy1 N6 C3 N4 -13.8(10) . . . . ?
Dy1 N6 C3 N12 169.1(6) . . . . ?
Dy1 N7 N9 C8 42.6(11) . . . . ?
Dy1 N7 C6 N2 -15.4(11) . . . . ?
Dy1 N7 C6 N11 165.6(7) . . . . ?
O1 C1 C4 C41 177.3(9) . . . . ?
O1 C1 C15 C10 1.0(13) . . . . ?
O1 C1 C15 C32 -176.4(8) . . . . ?
O2 C12 C19 C5 -1.1(13) . . . . ?
O2 C12 C19 C31 179.7(7) . . . . ?
O2 C12 C30 C29 -179.4(8) . . . . ?
O5 C14 C18 C13 1.1(13) . . . . ?
O5 C14 C18 C22 179.0(8) . . . . ?
O5 C14 C27 C35 179.3(8) . . . . ?
O6 C23 C28 C38 -176.9(9) . . . . ?
O7 C25 C26 C9 1.6(13) . . . . ?
O7 C25 C26 C34 -179.6(8) . . . . ?
O7 C25 C46 C44 179.4(9) . . . . ?
O8 C17 C24 C33 178.0(9) . . . . ?
N1 N2 C6 N7 -5.4(12) . . . . ?
N1 N2 C6 N11 173.7(7) . . . . ?
N1 C10 C15 C1 9.9(15) . . . . ?
N1 C10 C15 C32 -172.6(9) . . . . ?
N2 N1 C10 C15 179.8(8) . . . . ?
N3 N4 C3 N6 -0.4(11) . . . . ?
N3 N4 C3 N12 176.8(7) . . . . ?
N3 C5 C19 C12 2.0(14) . . . . ?
N3 C5 C19 C31 -178.8(8) . . . . ?
N4 N3 C5 C19 -179.0(8) . . . . ?
N5 N6 C3 N4 -175.7(7) . . . . ?
N5 N6 C3 N12 7.2(11) . . . . ?
N5 C2 C16 C17 10.0(13) . . . . ?
N5 C2 C16 C21 -174.3(8) . . . . ?
N6 N5 C2 C16 -172.8(7) . . . . ?
N7 N9 C8 C7 177.5(7) . . . . ?
N8 N11 C6 N2 0.3(12) . . . . ?
N8 N11 C6 N7 179.3(8) . . . . ?
N8 C9 C26 C25 1.8(13) . . . . ?
N8 C9 C26 C34 -177.0(8) . . . . ?
N9 N7 C6 N2 -179.7(7) . . . . ?
N9 N7 C6 N11 1.3(11) . . . . ?
N10 N12 C3 N4 0.0(12) . . . . ?
N10 N12 C3 N6 177.2(7) . . . . ?
N10 C13 C18 C14 -0.9(14) . . . . ?
N10 C13 C18 C22 -178.9(8) . . . . ?
N11 N8 C9 C26 -178.9(8) . . . . ?
N12 N10 C13 C18 -176.7(8) . . . . ?
C1 C4 C41 C42 0.7(15) . . . . ?
C1 C15 C32 C42 -2.6(15) . . . . ?
C2 N5 N6 Dy1 44.4(9) . . . . ?
C2 N5 N6 C3 -155.2(7) . . . . ?
C2 C16 C17 O8 -0.7(13) . . . . ?
C2 C16 C17 C24 176.5(8) . . . . ?
C2 C16 C21 C43 -177.5(9) . . . . ?
C4 C1 C15 C10 -178.2(8) . . . . ?
C4 C1 C15 C32 4.4(13) . . . . ?
C4 C41 C42 C32 1.4(16) . . . . ?
C5 N3 N4 C3 -170.0(7) . . . . ?
C5 C19 C31 C39 -179.2(8) . . . . ?
C6 N7 N9 C8 -156.2(8) . . . . ?
C7 C20 C37 C38 -0.7(15) . . . . ?
C7 C23 C28 C38 2.0(14) . . . . ?
C8 C7 C20 C37 179.7(9) . . . . ?
C8 C7 C23 O6 -1.4(13) . . . . ?
C8 C7 C23 C28 179.7(8) . . . . ?
C9 N8 N11 C6 -175.7(8) . . . . ?
C9 C26 C34 C36 -179.8(9) . . . . ?
C10 N1 N2 C6 -163.8(7) . . . . ?
C10 C15 C32 C42 179.7(9) . . . . ?
C12 C19 C31 C39 0.1(13) . . . . ?
C13 N10 N12 C3 -171.9(8) . . . . ?
C13 C18 C22 C40 -179.0(8) . . . . ?
C14 C18 C22 C40 2.9(13) . . . . ?
C14 C27 C35 C40 0.9(14) . . . . ?
C15 C1 C4 C41 -3.5(13) . . . . ?
C15 C32 C42 C41 -0.4(16) . . . . ?
C16 C17 C24 C33 0.6(14) . . . . ?
C16 C21 C43 C33 1.0(16) . . . . ?
C17 C16 C21 C43 -1.6(14) . . . . ?
C17 C24 C33 C43 -1.2(16) . . . . ?
C18 C14 C27 C35 0.8(13) . . . . ?
C18 C22 C40 C35 -1.3(13) . . . . ?
C19 C12 C30 C29 2.0(13) . . . . ?
C19 C31 C39 C29 1.3(14) . . . . ?
C20 C7 C8 N9 166.7(8) . . . . ?
C20 C7 C23 O6 177.7(8) . . . . ?
C20 C7 C23 C28 -1.2(13) . . . . ?
C20 C37 C38 C28 1.4(15) . . . . ?
C21 C16 C17 O8 -176.4(8) . . . . ?
C21 C16 C17 C24 0.8(13) . . . . ?
C23 C7 C8 N9 -14.2(13) . . . . ?
C23 C7 C20 C37 0.6(14) . . . . ?
C23 C28 C38 C37 -2.1(15) . . . . ?
C24 C33 C43 C21 0.5(16) . . . . ?
C25 C26 C34 C36 1.4(14) . . . . ?
C26 C25 C46 C44 1.2(14) . . . . ?
C26 C34 C36 C44 -1.0(15) . . . . ?
C27 C14 C18 C13 179.5(8) . . . . ?
C27 C14 C18 C22 -2.6(12) . . . . ?
C27 C35 C40 C22 -0.6(13) . . . . ?
C30 C12 C19 C5 177.5(8) . . . . ?
C30 C12 C19 C31 -1.7(12) . . . . ?
C30 C29 C39 C31 -1.0(15) . . . . ?
C34 C36 C44 C46 0.6(15) . . . . ?
C36 C44 C46 C25 -0.7(15) . . . . ?
C39 C29 C30 C12 -0.7(15) . . . . ?
C46 C25 C26 C9 179.7(9) . . . . ?
C46 C25 C26 C34 -1.5(13) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.346 0.182 0.091 14 0 ' '
2 0.654 0.818 0.909 14 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1999246'
loop_
_audit_author_name
_audit_author_address
lixl
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 Dy N12 O8, C N S, C H4 O, C2 H3 N'
_chemical_formula_sum            'C50 H53 Dy N14 O9 S'
_chemical_formula_weight         1188.62
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4294(8)
_cell_length_b                   14.3742(8)
_cell_length_c                   15.6336(10)
_cell_angle_alpha                71.734(3)
_cell_angle_beta                 86.782(3)
_cell_angle_gamma                80.052(3)
_cell_volume                     2612.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.065
_cell_measurement_theta_min      2.744
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            77815
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.110
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9291
_reflns_number_total             10366
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.192
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10366
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+4.2300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 O4-H4
 0.87 with sigma of 0.01
 C14-H3
 1.910376 with sigma of 0.02
 Dy1-H3
 3.041497 with sigma of 0.02
 C27-H4
 1.905148 with sigma of 0.02
 Dy1-H4
 2.98099 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4A), N6(H6), N9(H9), N11(H11), C1(H1), C2(H2), C3(H3A), C8(H8), C9(H9A),
 C13(H13), C18(H18), C19(H19), C21(H21), C24(H24), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47),
  C48(H48), C49(H49)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C45(H45A,H45B,H45C), C50(H50A,H50B,
 H50C)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6A), O7(H7), O8(H8A), O9(H9B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.64312(2) 0.46666(2) 0.15412(2) 0.01560(4) Uani 1 1 d D . . . .
S1 S 0.87953(12) 0.84915(9) 0.21530(10) 0.0696(4) Uani 1 1 d . . . . .
O1 O 0.53061(15) 0.60600(13) 0.08255(12) 0.0187(4) Uani 1 1 d . . . . .
O2 O 0.73920(16) 0.39131(14) 0.06752(13) 0.0228(4) Uani 1 1 d . . . . .
O3 O 0.50055(15) 0.41090(14) 0.08592(13) 0.0203(4) Uani 1 1 d D . . . .
H3 H 0.5073(16) 0.407(2) 0.0315(11) 0.030 Uiso 1 1 d DR . . . .
O4 O 0.77347(17) 0.57623(15) 0.07989(15) 0.0277(5) Uani 1 1 d D . . . .
H4 H 0.768(2) 0.6338(13) 0.088(2) 0.042 Uiso 1 1 d DR . . . .
O5 O 0.73738(19) 0.62934(18) 0.54462(15) 0.0365(6) Uani 1 1 d . . . . .
H5 H 0.754984 0.609651 0.499759 0.055 Uiso 1 1 calc GR . . . .
O6 O 0.9052(2) 0.13272(17) 0.40240(17) 0.0422(6) Uani 1 1 d . . . . .
H6A H 0.874367 0.191689 0.393866 0.063 Uiso 1 1 calc GR . . . .
O7 O 0.4336(2) 0.5783(2) 0.45042(18) 0.0507(7) Uani 1 1 d . . . . .
H7 H 0.462201 0.533036 0.428948 0.076 Uiso 1 1 calc GR . . . .
O8 O 0.6398(2) 0.0169(2) 0.53133(19) 0.0578(8) Uani 1 1 d . . . . .
H8A H 0.620814 0.074955 0.496999 0.087 Uiso 1 1 calc GR . . . .
O9 O 0.7840(3) 0.7575(2) 0.0818(3) 0.0751(10) Uani 1 1 d . . . . .
H9B H 0.814888 0.772437 0.120966 0.113 Uiso 1 1 calc GR . . . .
N1 N 0.66150(18) 0.28081(16) 0.23107(15) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.45782(19) 0.47799(16) 0.32980(16) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.52069(18) 0.41417(16) 0.28608(15) 0.0179(5) Uani 1 1 d . . . . .
N4 N 0.60959(19) 0.25242(17) 0.31449(16) 0.0215(5) Uani 1 1 d . . . . .
H4A H 0.622933 0.190752 0.350201 0.026 Uiso 1 1 calc R . . . .
N5 N 0.85413(19) 0.32452(17) 0.30539(16) 0.0220(5) Uani 1 1 d . . . . .
N6 N 0.70503(19) 0.55022(17) 0.32217(15) 0.0203(5) Uani 1 1 d . . . . .
H6 H 0.696714 0.581966 0.362551 0.024 Uiso 1 1 calc R . . . .
N7 N 0.78307(19) 0.41635(17) 0.27552(16) 0.0205(5) Uani 1 1 d . . . . .
N8 N 0.64450(18) 0.58531(16) 0.24298(15) 0.0163(4) Uani 1 1 d . . . . .
N9 N 0.84148(19) 0.43488(17) 0.40887(15) 0.0199(5) Uani 1 1 d . . . . .
H9 H 0.891613 0.381397 0.418495 0.024 Uiso 1 1 calc R . . . .
N10 N 0.82787(19) 0.48812(17) 0.46913(15) 0.0197(5) Uani 1 1 d . . . . .
N11 N 0.4874(2) 0.29060(17) 0.41922(16) 0.0259(5) Uani 1 1 d . . . . .
H11 H 0.435385 0.331487 0.435649 0.031 Uiso 1 1 calc R . . . .
N12 N 0.5167(2) 0.19496(17) 0.47519(16) 0.0234(5) Uani 1 1 d . . . . .
N13 N 0.7741(3) 0.7229(2) 0.3474(2) 0.0413(7) Uani 1 1 d . . . . .
N14 N 1.0229(3) 0.2625(2) 0.4785(2) 0.0456(8) Uani 1 1 d . . . . .
C1 C 0.7220(2) 0.2082(2) 0.21100(19) 0.0197(6) Uani 1 1 d . . . . .
H1 H 0.724179 0.143917 0.253332 0.024 Uiso 1 1 calc R . . . .
C2 C 0.3943(2) 0.5514(2) 0.27839(19) 0.0221(6) Uani 1 1 d . . . . .
H2 H 0.387465 0.555865 0.216967 0.027 Uiso 1 1 calc R . . . .
C3 C 0.9202(2) 0.3044(2) 0.2455(2) 0.0232(6) Uani 1 1 d . . . . .
H3A H 0.920249 0.351975 0.187404 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4942(2) 0.6975(2) 0.08467(19) 0.0191(5) Uani 1 1 d . . . . .
C5 C 0.5383(2) 0.3218(2) 0.33919(18) 0.0190(5) Uani 1 1 d . . . . .
C6 C 0.7773(2) 0.4651(2) 0.33443(18) 0.0185(5) Uani 1 1 d . . . . .
C7 C 0.7866(2) 0.2153(2) 0.1304(2) 0.0235(6) Uani 1 1 d . . . . .
C8 C 0.8907(2) 0.4519(2) 0.53806(19) 0.0217(6) Uani 1 1 d . . . . .
H8 H 0.943499 0.394512 0.541716 0.026 Uiso 1 1 calc R . . . .
C9 C 0.4257(3) 0.7646(2) 0.0158(2) 0.0290(7) Uani 1 1 d . . . . .
H9A H 0.409367 0.744889 -0.033941 0.035 Uiso 1 1 calc R . . . .
C10 C 0.8840(2) 0.4956(2) 0.61083(19) 0.0221(6) Uani 1 1 d . . . . .
C11 C 0.7920(2) 0.3061(2) 0.0614(2) 0.0240(6) Uani 1 1 d . . . . .
C12 C 0.9956(2) 0.2108(2) 0.2638(2) 0.0273(6) Uani 1 1 d . . . . .
C13 C 0.5892(2) 0.6728(2) 0.23141(19) 0.0206(6) Uani 1 1 d . . . . .
H13 H 0.595706 0.702385 0.276961 0.025 Uiso 1 1 calc R . . . .
C14 C 0.3882(3) 0.4109(3) 0.1107(2) 0.0321(7) Uani 1 1 d D . . . .
H14A H 0.358074 0.366779 0.085069 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.347493 0.478425 0.087627 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.381867 0.387329 0.176518 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.3321(2) 0.6286(2) 0.3121(2) 0.0272(7) Uani 1 1 d . . . . .
C16 C 0.5185(2) 0.7307(2) 0.15688(19) 0.0215(6) Uani 1 1 d . . . . .
C17 C 0.8079(3) 0.5787(2) 0.6131(2) 0.0264(6) Uani 1 1 d . . . . .
C18 C 0.4634(2) 0.1705(2) 0.54965(19) 0.0236(6) Uani 1 1 d . . . . .
H18 H 0.405603 0.217497 0.561513 0.028 Uiso 1 1 calc R . . . .
C19 C 0.9542(3) 0.4489(3) 0.6840(2) 0.0309(7) Uani 1 1 d . . . . .
H19 H 1.006936 0.392986 0.682876 0.037 Uiso 1 1 calc R . . . .
C20 C 0.9868(3) 0.1302(2) 0.3410(2) 0.0337(7) Uani 1 1 d . . . . .
C21 C 0.8479(3) 0.1267(2) 0.1221(3) 0.0358(8) Uani 1 1 d . . . . .
H21 H 0.844864 0.066031 0.168666 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3530(3) 0.6380(2) 0.3959(2) 0.0340(8) Uani 1 1 d . . . . .
C23 C 0.4891(2) 0.0732(2) 0.61614(19) 0.0240(6) Uani 1 1 d . . . . .
C24 C 0.8576(3) 0.3033(3) -0.0143(2) 0.0365(8) Uani 1 1 d . . . . .
H24 H 0.861813 0.363154 -0.061637 0.044 Uiso 1 1 calc R . . . .
C25 C 0.8145(3) 0.7689(3) 0.2979(3) 0.0347(8) Uani 1 1 d . . . . .
C26 C 0.3818(3) 0.8584(2) 0.0191(2) 0.0401(9) Uani 1 1 d . . . . .
H26 H 0.335147 0.901760 -0.028020 0.048 Uiso 1 1 calc R . . . .
C27 C 0.8689(3) 0.5602(3) 0.0283(2) 0.0330(7) Uani 1 1 d D . . . .
H27A H 0.847641 0.561130 -0.031448 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.912342 0.495585 0.058902 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.912290 0.612775 0.021879 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.4718(3) 0.8267(2) 0.1578(2) 0.0356(8) Uani 1 1 d . . . . .
H28 H 0.487093 0.848009 0.206821 0.043 Uiso 1 1 calc R . . . .
C29 C 0.4269(3) 0.0514(3) 0.6952(2) 0.0327(7) Uani 1 1 d . . . . .
H29 H 0.367605 0.099412 0.703036 0.039 Uiso 1 1 calc R . . . .
C30 C 0.4048(3) 0.8905(2) 0.0902(3) 0.0449(10) Uani 1 1 d . . . . .
H30 H 0.374626 0.955264 0.091926 0.054 Uiso 1 1 calc R . . . .
C31 C 0.2493(3) 0.6962(3) 0.2586(3) 0.0431(9) Uani 1 1 d . . . . .
H31 H 0.236081 0.692853 0.200447 0.052 Uiso 1 1 calc R . . . .
C32 C 0.2903(3) 0.7125(3) 0.4252(3) 0.0459(10) Uani 1 1 d . . . . .
H32 H 0.305912 0.719770 0.481328 0.055 Uiso 1 1 calc R . . . .
C33 C 0.9485(3) 0.4825(3) 0.7582(2) 0.0410(9) Uani 1 1 d . . . . .
H33 H 0.996828 0.450139 0.807520 0.049 Uiso 1 1 calc R . . . .
C34 C 0.4502(3) -0.0387(3) 0.7621(2) 0.0432(9) Uani 1 1 d . . . . .
H34 H 0.408027 -0.052332 0.815853 0.052 Uiso 1 1 calc R . . . .
C35 C 1.0866(3) 0.1954(3) 0.5100(3) 0.0363(8) Uani 1 1 d . . . . .
C36 C 0.9156(3) 0.2154(3) -0.0209(3) 0.0502(10) Uani 1 1 d . . . . .
H36 H 0.958706 0.215264 -0.072982 0.060 Uiso 1 1 calc R . . . .
C37 C 0.8024(3) 0.6120(3) 0.6880(2) 0.0377(8) Uani 1 1 d . . . . .
H37 H 0.750657 0.668384 0.689798 0.045 Uiso 1 1 calc R . . . .
C38 C 1.0622(3) 0.0430(3) 0.3561(3) 0.0476(10) Uani 1 1 d . . . . .
H38 H 1.057033 -0.011591 0.408577 0.057 Uiso 1 1 calc R . . . .
C39 C 0.5753(3) 0.0011(2) 0.6053(2) 0.0356(8) Uani 1 1 d . . . . .
C40 C 0.5355(4) -0.1084(3) 0.7496(3) 0.0512(11) Uani 1 1 d . . . . .
H40 H 0.551722 -0.170573 0.795301 0.061 Uiso 1 1 calc R . . . .
C41 C 0.8720(3) 0.5634(3) 0.7596(2) 0.0429(9) Uani 1 1 d . . . . .
H41 H 0.867024 0.586122 0.810798 0.051 Uiso 1 1 calc R . . . .
C42 C 1.0768(3) 0.2001(3) 0.2015(3) 0.0425(9) Uani 1 1 d . . . . .
H42 H 1.081057 0.253115 0.147428 0.051 Uiso 1 1 calc R . . . .
C43 C 0.9121(3) 0.1264(3) 0.0477(3) 0.0493(10) Uani 1 1 d . . . . .
H43 H 0.953740 0.066177 0.043020 0.059 Uiso 1 1 calc R . . . .
C44 C 0.5973(4) -0.0897(3) 0.6725(3) 0.0517(10) Uani 1 1 d . . . . .
H44 H 0.655378 -0.139032 0.665027 0.062 Uiso 1 1 calc R . . . .
C45 C 1.1666(4) 0.1078(3) 0.5506(3) 0.0606(12) Uani 1 1 d . . . . .
H45A H 1.155142 0.053542 0.528607 0.091 Uiso 1 1 calc GR . . . .
H45B H 1.158343 0.087891 0.616279 0.091 Uiso 1 1 calc GR . . . .
H45C H 1.240360 0.123061 0.534345 0.091 Uiso 1 1 calc GR . . . .
C46 C 0.2069(3) 0.7748(3) 0.3737(3) 0.0563(12) Uani 1 1 d . . . . .
H46 H 0.162416 0.823203 0.395612 0.068 Uiso 1 1 calc R . . . .
C47 C 0.1859(3) 0.7686(3) 0.2902(4) 0.0588(13) Uani 1 1 d . . . . .
H47 H 0.128459 0.813658 0.254251 0.071 Uiso 1 1 calc R . . . .
C48 C 1.1449(3) 0.0365(3) 0.2940(3) 0.0572(12) Uani 1 1 d . . . . .
H48 H 1.197567 -0.022301 0.305274 0.069 Uiso 1 1 calc R . . . .
C49 C 1.1519(3) 0.1131(3) 0.2168(3) 0.0548(11) Uani 1 1 d . . . . .
H49 H 1.207789 0.106910 0.173934 0.066 Uiso 1 1 calc R . . . .
C50 C 0.7251(6) 0.8448(4) 0.0219(5) 0.106(2) Uani 1 1 d . . . . .
H50A H 0.683449 0.826849 -0.020260 0.159 Uiso 1 1 calc GR . . . .
H50B H 0.776296 0.887939 -0.011757 0.159 Uiso 1 1 calc GR . . . .
H50C H 0.674788 0.880033 0.056340 0.159 Uiso 1 1 calc GR . . . .


_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 O1 2.2411(18) . ?
Dy1 O2 2.1731(19) . ?
Dy1 O3 2.4815(19) . ?
Dy1 O4 2.445(2) . ?
Dy1 N1 2.538(2) . ?
Dy1 N3 2.492(2) . ?
Dy1 N7 2.495(2) . ?
Dy1 N8 2.517(2) . ?
S1 C25 1.710(5) . ?
O1 C4 1.325(3) . ?
O2 C11 1.315(3) . ?
O3 H3 0.870(9) . ?
O3 C14 1.429(4) . ?
O4 H4 0.865(9) . ?
O4 C27 1.423(4) . ?
O5 H5 0.8400 . ?
O5 C17 1.357(4) . ?
O6 H6A 0.8400 . ?
O6 C20 1.361(4) . ?
O7 H7 0.8400 . ?
O7 C22 1.345(4) . ?
O8 H8A 0.8400 . ?
O8 C39 1.351(4) . ?
O9 H9B 0.8400 . ?
O9 C50 1.418(7) . ?
N1 N4 1.395(3) . ?
N1 C1 1.289(3) . ?
N2 N3 1.416(3) . ?
N2 C2 1.279(4) . ?
N3 C5 1.315(3) . ?
N4 H4A 0.8800 . ?
N4 C5 1.352(4) . ?
N5 N7 1.413(3) . ?
N5 C3 1.279(4) . ?
N6 H6 0.8800 . ?
N6 N8 1.391(3) . ?
N6 C6 1.355(3) . ?
N7 C6 1.313(4) . ?
N8 C13 1.288(3) . ?
N9 H9 0.8800 . ?
N9 N10 1.375(3) . ?
N9 C6 1.359(3) . ?
N10 C8 1.282(4) . ?
N11 H11 0.8800 . ?
N11 N12 1.377(3) . ?
N11 C5 1.351(4) . ?
N12 C18 1.286(4) . ?
N13 C25 1.020(5) . ?
N14 C35 1.132(5) . ?
C1 H1 0.9500 . ?
C1 C7 1.441(4) . ?
C2 H2 0.9500 . ?
C2 C15 1.459(4) . ?
C3 H3A 0.9500 . ?
C3 C12 1.457(4) . ?
C4 C9 1.408(4) . ?
C4 C16 1.421(4) . ?
C7 C11 1.419(4) . ?
C7 C21 1.406(4) . ?
C8 H8 0.9500 . ?
C8 C10 1.454(4) . ?
C9 H9A 0.9500 . ?
C9 C26 1.380(4) . ?
C10 C17 1.399(4) . ?
C10 C19 1.396(4) . ?
C11 C24 1.406(4) . ?
C12 C20 1.402(5) . ?
C12 C42 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C16 1.441(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C22 1.401(5) . ?
C15 C31 1.393(5) . ?
C16 C28 1.405(4) . ?
C17 C37 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C23 1.453(4) . ?
C19 H19 0.9500 . ?
C19 C33 1.383(5) . ?
C20 C38 1.392(5) . ?
C21 H21 0.9500 . ?
C21 C43 1.374(5) . ?
C22 C32 1.395(4) . ?
C23 C29 1.398(4) . ?
C23 C39 1.399(5) . ?
C24 H24 0.9500 . ?
C24 C36 1.373(5) . ?
C26 H26 0.9500 . ?
C26 C30 1.390(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C30 1.370(5) . ?
C29 H29 0.9500 . ?
C29 C34 1.382(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C47 1.395(5) . ?
C32 H32 0.9500 . ?
C32 C46 1.358(6) . ?
C33 H33 0.9500 . ?
C33 C41 1.373(6) . ?
C34 H34 0.9500 . ?
C34 C40 1.378(6) . ?
C35 C45 1.454(5) . ?
C36 H36 0.9500 . ?
C36 C43 1.393(6) . ?
C37 H37 0.9500 . ?
C37 C41 1.378(5) . ?
C38 H38 0.9500 . ?
C38 C48 1.385(6) . ?
C39 C44 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C44 1.371(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C49 1.388(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.378(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.366(6) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O3 74.85(7) . . ?
O1 Dy1 O4 78.67(7) . . ?
O1 Dy1 N1 145.87(7) . . ?
O1 Dy1 N3 95.57(7) . . ?
O1 Dy1 N7 136.27(7) . . ?
O1 Dy1 N8 73.57(7) . . ?
O2 Dy1 O1 115.40(7) . . ?
O2 Dy1 O3 77.94(7) . . ?
O2 Dy1 O4 75.32(7) . . ?
O2 Dy1 N1 71.70(7) . . ?
O2 Dy1 N3 134.42(7) . . ?
O2 Dy1 N7 95.57(8) . . ?
O2 Dy1 N8 144.66(7) . . ?
O3 Dy1 N1 74.37(7) . . ?
O3 Dy1 N3 79.16(7) . . ?
O3 Dy1 N7 145.03(7) . . ?
O3 Dy1 N8 135.57(7) . . ?
O4 Dy1 O3 129.01(7) . . ?
O4 Dy1 N1 133.35(7) . . ?
O4 Dy1 N3 146.72(7) . . ?
O4 Dy1 N7 80.50(8) . . ?
O4 Dy1 N8 73.24(7) . . ?
N3 Dy1 N1 64.39(7) . . ?
N3 Dy1 N7 81.67(8) . . ?
N3 Dy1 N8 73.70(7) . . ?
N7 Dy1 N1 71.01(7) . . ?
N7 Dy1 N8 63.72(7) . . ?
N8 Dy1 N1 121.34(7) . . ?
C4 O1 Dy1 142.03(17) . . ?
C11 O2 Dy1 145.71(18) . . ?
Dy1 O3 H3 121.5(12) . . ?
C14 O3 Dy1 128.43(17) . . ?
C14 O3 H3 107.4(12) . . ?
Dy1 O4 H4 119.2(12) . . ?
C27 O4 Dy1 131.10(18) . . ?
C27 O4 H4 109.5(12) . . ?
C17 O5 H5 109.5 . . ?
C20 O6 H6A 109.5 . . ?
C22 O7 H7 109.5 . . ?
C39 O8 H8A 109.5 . . ?
C50 O9 H9B 109.5 . . ?
N4 N1 Dy1 115.43(15) . . ?
C1 N1 Dy1 130.18(18) . . ?
C1 N1 N4 113.8(2) . . ?
C2 N2 N3 115.1(2) . . ?
N2 N3 Dy1 125.53(16) . . ?
C5 N3 Dy1 119.25(17) . . ?
C5 N3 N2 111.5(2) . . ?
N1 N4 H4A 120.8 . . ?
C5 N4 N1 118.5(2) . . ?
C5 N4 H4A 120.8 . . ?
C3 N5 N7 114.8(2) . . ?
N8 N6 H6 121.4 . . ?
C6 N6 H6 121.4 . . ?
C6 N6 N8 117.1(2) . . ?
N5 N7 Dy1 126.92(16) . . ?
C6 N7 Dy1 119.78(18) . . ?
C6 N7 N5 111.1(2) . . ?
N6 N8 Dy1 117.09(15) . . ?
C13 N8 Dy1 129.90(18) . . ?
C13 N8 N6 112.7(2) . . ?
N10 N9 H9 120.1 . . ?
C6 N9 H9 120.1 . . ?
C6 N9 N10 119.8(2) . . ?
C8 N10 N9 114.8(2) . . ?
N12 N11 H11 119.9 . . ?
C5 N11 H11 119.9 . . ?
C5 N11 N12 120.2(2) . . ?
C18 N12 N11 116.4(2) . . ?
N1 C1 H1 116.9 . . ?
N1 C1 C7 126.2(3) . . ?
C7 C1 H1 116.9 . . ?
N2 C2 H2 119.3 . . ?
N2 C2 C15 121.4(3) . . ?
C15 C2 H2 119.3 . . ?
N5 C3 H3A 119.0 . . ?
N5 C3 C12 121.9(3) . . ?
C12 C3 H3A 119.0 . . ?
O1 C4 C9 120.3(3) . . ?
O1 C4 C16 122.2(2) . . ?
C9 C4 C16 117.5(3) . . ?
N3 C5 N4 120.2(2) . . ?
N3 C5 N11 123.2(2) . . ?
N11 C5 N4 116.6(2) . . ?
N6 C6 N9 116.8(2) . . ?
N7 C6 N6 119.9(2) . . ?
N7 C6 N9 123.3(2) . . ?
C11 C7 C1 123.4(2) . . ?
C21 C7 C1 117.1(3) . . ?
C21 C7 C11 119.5(3) . . ?
N10 C8 H8 118.8 . . ?
N10 C8 C10 122.4(3) . . ?
C10 C8 H8 118.8 . . ?
C4 C9 H9A 119.3 . . ?
C26 C9 C4 121.4(3) . . ?
C26 C9 H9A 119.3 . . ?
C17 C10 C8 123.5(3) . . ?
C19 C10 C8 117.9(3) . . ?
C19 C10 C17 118.6(3) . . ?
O2 C11 C7 121.8(3) . . ?
O2 C11 C24 120.2(3) . . ?
C24 C11 C7 118.0(3) . . ?
C20 C12 C3 122.2(3) . . ?
C42 C12 C3 118.9(3) . . ?
C42 C12 C20 118.9(3) . . ?
N8 C13 H13 116.5 . . ?
N8 C13 C16 127.1(3) . . ?
C16 C13 H13 116.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C15 C2 122.5(3) . . ?
C31 C15 C2 118.9(3) . . ?
C31 C15 C22 118.7(3) . . ?
C4 C16 C13 124.8(2) . . ?
C28 C16 C4 119.3(3) . . ?
C28 C16 C13 116.0(3) . . ?
O5 C17 C10 122.6(3) . . ?
O5 C17 C37 117.6(3) . . ?
C37 C17 C10 119.8(3) . . ?
N12 C18 H18 119.0 . . ?
N12 C18 C23 121.9(3) . . ?
C23 C18 H18 119.0 . . ?
C10 C19 H19 119.3 . . ?
C33 C19 C10 121.3(3) . . ?
C33 C19 H19 119.3 . . ?
O6 C20 C12 122.3(3) . . ?
O6 C20 C38 117.8(3) . . ?
C38 C20 C12 119.9(3) . . ?
C7 C21 H21 119.5 . . ?
C43 C21 C7 121.1(3) . . ?
C43 C21 H21 119.5 . . ?
O7 C22 C15 122.7(3) . . ?
O7 C22 C32 117.2(3) . . ?
C32 C22 C15 120.1(3) . . ?
C29 C23 C18 118.8(3) . . ?
C29 C23 C39 118.5(3) . . ?
C39 C23 C18 122.6(3) . . ?
C11 C24 H24 119.5 . . ?
C36 C24 C11 121.0(3) . . ?
C36 C24 H24 119.5 . . ?
N13 C25 S1 178.1(4) . . ?
C9 C26 H26 119.5 . . ?
C9 C26 C30 121.1(3) . . ?
C30 C26 H26 119.5 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C28 H28 118.9 . . ?
C30 C28 C16 122.1(3) . . ?
C30 C28 H28 118.9 . . ?
C23 C29 H29 119.4 . . ?
C34 C29 C23 121.2(3) . . ?
C34 C29 H29 119.4 . . ?
C26 C30 H30 120.7 . . ?
C28 C30 C26 118.6(3) . . ?
C28 C30 H30 120.7 . . ?
C15 C31 H31 119.9 . . ?
C15 C31 C47 120.2(4) . . ?
C47 C31 H31 119.9 . . ?
C22 C32 H32 119.9 . . ?
C46 C32 C22 120.2(4) . . ?
C46 C32 H32 119.9 . . ?
C19 C33 H33 120.4 . . ?
C41 C33 C19 119.1(3) . . ?
C41 C33 H33 120.4 . . ?
C29 C34 H34 120.5 . . ?
C40 C34 C29 119.0(4) . . ?
C40 C34 H34 120.5 . . ?
N14 C35 C45 178.7(4) . . ?
C24 C36 H36 119.5 . . ?
C24 C36 C43 121.0(3) . . ?
C43 C36 H36 119.5 . . ?
C17 C37 H37 120.0 . . ?
C41 C37 C17 120.0(3) . . ?
C41 C37 H37 120.0 . . ?
C20 C38 H38 120.2 . . ?
C48 C38 C20 119.6(4) . . ?
C48 C38 H38 120.2 . . ?
O8 C39 C23 122.1(3) . . ?
O8 C39 C44 118.1(3) . . ?
C44 C39 C23 119.8(3) . . ?
C34 C40 H40 119.4 . . ?
C44 C40 C34 121.2(3) . . ?
C44 C40 H40 119.4 . . ?
C33 C41 C37 121.1(3) . . ?
C33 C41 H41 119.4 . . ?
C37 C41 H41 119.4 . . ?
C12 C42 H42 119.5 . . ?
C12 C42 C49 121.0(4) . . ?
C49 C42 H42 119.5 . . ?
C21 C43 C36 119.3(3) . . ?
C21 C43 H43 120.4 . . ?
C36 C43 H43 120.4 . . ?
C39 C44 H44 119.9 . . ?
C40 C44 C39 120.2(4) . . ?
C40 C44 H44 119.9 . . ?
C35 C45 H45A 109.5 . . ?
C35 C45 H45B 109.5 . . ?
C35 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C46 H46 119.5 . . ?
C32 C46 C47 120.9(4) . . ?
C47 C46 H46 119.5 . . ?
C31 C47 H47 120.1 . . ?
C46 C47 C31 119.8(4) . . ?
C46 C47 H47 120.1 . . ?
C38 C48 H48 119.4 . . ?
C49 C48 C38 121.1(3) . . ?
C49 C48 H48 119.4 . . ?
C42 C49 H49 120.3 . . ?
C48 C49 C42 119.4(4) . . ?
C48 C49 H49 120.3 . . ?
O9 C50 H50A 109.5 . . ?
O9 C50 H50B 109.5 . . ?
O9 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1999244'
loop_
_audit_author_name
_audit_author_address
lixl
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_audit_creation_date             2019-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H42 Dy N12 O8, C N S, C H4 O, H2 O, 2(O), 3[H2O]'
_chemical_formula_sum            'C46 H46 Dy N13 O12 S'
_chemical_formula_weight         1167.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1545(5)
_cell_length_b                   15.1770(5)
_cell_length_c                   15.3737(5)
_cell_angle_alpha                108.3410(10)
_cell_angle_beta                 102.4030(10)
_cell_angle_gamma                107.7790(10)
_cell_volume                     2803.02(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.099
_cell_measurement_theta_min      4.832
_shelx_estimated_absorpt_T_max   0.378
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    8.044
_exptl_absorpt_correction_T_max  0.299
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14655
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        59.095
_diffrn_reflns_theta_max         59.095
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7140
_reflns_number_total             7740
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.183
_refine_diff_density_min         -5.501
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.1029
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2696
_refine_ls_wR_factor_ref         0.2765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N3) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Everything fixed:
 O3, H3A, H3B
3.b Rotating group:
 O4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N8(H8A), N10(H10), N12(H12), C1(H1), C3(H3), C4(H4), C8(H8B),
 C12(H12A), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45)
3.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C)
3.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O5(H5), O6(H6A), O7(H7), O10(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.77679(3) 0.86481(3) 0.37519(3) 0.0145(3) Uani 1 1 d . . . . .
S1 S 0.3968(4) 0.9387(3) 0.7611(3) 0.0723(12) Uani 1 1 d . . . . .
O1 O 0.8236(5) 0.9560(4) 0.2925(4) 0.0174(13) Uani 1 1 d . . . . .
O2 O 0.8437(5) 0.9481(4) 0.5386(4) 0.0197(13) Uani 1 1 d . . . . .
O3 O 0.962670 0.895370 0.417810 0.016 Uani 1 1 d . U . . .
H3A H 0.996750 0.948130 0.408730 0.024 Uiso 1 1 d . . . . .
H3B H 0.989750 0.912610 0.480140 0.024 Uiso 1 1 d . . . . .
O8 O 0.6219(5) 0.5634(5) 0.5086(5) 0.0265(15) Uani 1 1 d . . . . .
H8 H 0.645214 0.575176 0.465810 0.040 Uiso 1 1 calc GR . . . .
N1 N 0.6344(6) 0.7975(5) 0.4421(5) 0.0208(16) Uani 1 1 d . U . . .
O5 O 0.6888(6) 0.4036(5) -0.0032(5) 0.0359(17) Uani 1 1 d . . . . .
H5 H 0.702627 0.445262 0.053659 0.054 Uiso 1 1 calc GR . . . .
O6 O 1.0578(5) 0.8506(5) 0.5627(5) 0.0358(17) Uani 1 1 d . . . . .
H6A H 1.103286 0.910621 0.590643 0.054 Uiso 1 1 calc GR . . . .
O7 O 0.5379(7) 0.5774(5) -0.0304(5) 0.0377(18) Uani 1 1 d . . . . .
H7 H 0.550601 0.596267 0.029946 0.057 Uiso 1 1 calc GR . . . .
O4 O 0.6901(6) 0.9795(5) 0.3954(5) 0.0344(16) Uani 1 1 d . . . . .
H4A H 0.669338 0.986802 0.340159 0.052 Uiso 1 1 d GR . . . .
H4B H 0.735683 1.041686 0.437727 0.052 Uiso 1 1 d GR . . . .
N2 N 0.5673(6) 0.7096(6) 0.1498(6) 0.0205(17) Uani 1 1 d . . . . .
O9 O 0.4322(6) 0.6334(6) 0.4846(6) 0.0393(19) Uani 1 1 d . . . . .
N3 N 0.7519(6) 0.6628(5) 0.4395(5) 0.0201(16) Uani 1 1 d . U . . .
N4 N 0.7771(6) 0.7016(5) 0.3711(5) 0.0171(16) Uani 1 1 d . . . . .
N5 N 0.5949(5) 0.7460(5) 0.2518(5) 0.0181(16) Uani 1 1 d . . . . .
N6 N 0.7788(6) 0.6539(5) 0.2132(5) 0.0178(16) Uani 1 1 d . . . . .
H6 H 0.774559 0.608235 0.158660 0.021 Uiso 1 1 calc R . . . .
N7 N 0.7333(5) 0.4655(5) 0.1873(6) 0.0198(16) Uani 1 1 d . . . . .
N8 N 0.4305(6) 0.6184(6) 0.2136(6) 0.0281(19) Uani 1 1 d . . . . .
H8A H 0.422014 0.591561 0.151249 0.034 Uiso 1 1 calc R . . . .
N9 N 0.3479(6) 0.5816(6) 0.2459(6) 0.0253(18) Uani 1 1 d . . . . .
N10 N 0.5403(6) 0.7186(6) 0.3745(5) 0.0212(17) Uani 1 1 d . U . . .
H10 H 0.492544 0.684685 0.393490 0.025 Uiso 1 1 calc R . . . .
N11 N 0.7967(6) 0.7518(5) 0.2237(5) 0.0163(15) Uani 1 1 d . . . . .
N12 N 0.7483(6) 0.5337(5) 0.2772(5) 0.0214(17) Uani 1 1 d . . . . .
H12 H 0.745315 0.515151 0.325729 0.026 Uiso 1 1 calc R . . . .
C1 C 0.8545(8) 1.0373(7) 0.1856(7) 0.024(2) Uani 1 1 d . . . . .
H1 H 0.855369 1.097579 0.230181 0.029 Uiso 1 1 calc R . . . .
C2 C 0.8375(7) 0.9517(6) 0.2090(6) 0.0203(19) Uani 1 1 d . U . . .
C3 C 0.6335(8) 0.8245(8) 0.5289(7) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.569919 0.789966 0.537073 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8091(7) 0.7206(6) 0.5269(6) 0.0189(19) Uani 1 1 d . . . . .
H4 H 0.869397 0.778304 0.538976 0.023 Uiso 1 1 calc R . . . .
C5 C 0.7190(7) 0.9023(7) 0.6168(6) 0.020(2) Uani 1 1 d . . . . .
O10 O 0.2259(6) 0.5528(6) 0.3670(6) 0.0436(19) Uani 1 1 d . . . . .
H10A H 0.285233 0.568402 0.360151 0.065 Uiso 1 1 calc GR . . . .
C6 C 0.5677(7) 0.7541(7) 0.0133(7) 0.0197(19) Uani 1 1 d . . . . .
C7 C 0.5242(7) 0.6955(6) 0.2776(6) 0.0186(19) Uani 1 1 d . . . . .
C8 C 0.5886(7) 0.7803(7) 0.1175(7) 0.022(2) Uani 1 1 d . . . . .
H8B H 0.618064 0.849516 0.161918 0.026 Uiso 1 1 calc R . . . .
C9 C 0.8370(7) 0.8643(7) 0.1407(6) 0.0192(19) Uani 1 1 d . U . . .
C10 C 0.7887(7) 0.7046(7) 0.6092(7) 0.0200(19) Uani 1 1 d . . . . .
C11 C 0.8200(7) 0.9585(7) 0.6177(7) 0.021(2) Uani 1 1 d . . . . .
C12 C 0.8188(7) 0.7696(6) 0.1519(6) 0.0184(19) Uani 1 1 d . . . . .
H12A H 0.823442 0.716344 0.102403 0.022 Uiso 1 1 calc R . . . .
C13 C 0.6927(7) 0.6290(7) 0.5980(7) 0.0200(19) Uani 1 1 d . . . . .
C14 C 0.2622(7) 0.5163(7) 0.1753(7) 0.027(2) Uani 1 1 d . . . . .
H14 H 0.263503 0.498335 0.110690 0.032 Uiso 1 1 calc R . . . .
C15 C 0.5739(7) 0.8325(8) -0.0194(7) 0.026(2) Uani 1 1 d . . . . .
H15 H 0.592679 0.899639 0.025998 0.032 Uiso 1 1 calc R . . . .
O11 O 0.2329(10) 0.5520(8) 0.5768(8) 0.070(3) Uani 1 1 d . . . . .
C16 C 0.8524(7) 0.8641(7) 0.0524(7) 0.024(2) Uani 1 1 d . . . . .
H16 H 0.849462 0.804150 0.005374 0.028 Uiso 1 1 calc R . . . .
C17 C 0.8695(9) 1.0345(8) 0.1003(8) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.878695 1.092533 0.086069 0.041 Uiso 1 1 calc R . . . .
C18 C 0.5431(7) 0.6571(7) -0.0549(7) 0.0202(19) Uani 1 1 d . . . . .
C19 C 0.6848(7) 0.3143(7) -0.0016(8) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.7184(7) 0.3740(7) 0.1783(7) 0.024(2) Uani 1 1 d . . . . .
H20 H 0.720290 0.357906 0.233336 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6986(7) 0.2954(6) 0.0839(7) 0.020(2) Uani 1 1 d . . . . .
C22 C 0.7679(7) 0.6304(7) 0.2893(7) 0.021(2) Uani 1 1 d . . . . .
C23 C 0.6710(8) 0.6240(8) 0.6797(7) 0.026(2) Uani 1 1 d . . . . .
H23 H 0.605862 0.574615 0.672213 0.031 Uiso 1 1 calc R . . . .
C24 C 0.8717(8) 0.9502(7) 0.0343(7) 0.031(2) Uani 1 1 d . U . . .
H24 H 0.886199 0.951177 -0.023016 0.038 Uiso 1 1 calc R . . . .
C25 C 0.8949(8) 1.0279(7) 0.7091(7) 0.031(2) Uani 1 1 d . . . . .
H25 H 0.963152 1.067806 0.712590 0.037 Uiso 1 1 calc R . . . .
C26 C 0.6986(8) 0.9135(8) 0.7047(7) 0.028(2) Uani 1 1 d . . . . .
H26 H 0.631236 0.873658 0.703068 0.034 Uiso 1 1 calc R . . . .
C27 C 0.8600(8) 0.7697(7) 0.7041(7) 0.028(2) Uani 1 1 d . . . . .
H27 H 0.925118 0.820150 0.713095 0.034 Uiso 1 1 calc R . . . .
C28 C 0.6651(9) 0.2349(9) -0.0908(8) 0.040(3) Uani 1 1 d . . . . .
H28 H 0.657520 0.245399 -0.149226 0.048 Uiso 1 1 calc R . . . .
C29 C 0.5254(8) 0.6386(8) -0.1523(8) 0.032(2) Uani 1 1 d . . . . .
H29 H 0.511014 0.573020 -0.198177 0.038 Uiso 1 1 calc R . . . .
C30 C 0.7414(9) 0.6888(9) 0.7719(8) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.725047 0.684218 0.827547 0.044 Uiso 1 1 calc R . . . .
C31 C 0.1637(9) 0.4685(8) 0.1881(8) 0.035(2) Uani 1 1 d . U . . .
C32 C 0.8733(9) 1.0405(9) 0.7939(8) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.925851 1.090021 0.854269 0.042 Uiso 1 1 calc R . . . .
C33 C 0.6921(8) 0.2014(7) 0.0794(8) 0.028(2) Uani 1 1 d . . . . .
H33 H 0.702835 0.189838 0.137306 0.034 Uiso 1 1 calc R . . . .
C34 C 0.7757(8) 0.9818(9) 0.7927(7) 0.034(2) Uani 1 1 d . . . . .
H34 H 0.762372 0.988875 0.851957 0.041 Uiso 1 1 calc R . . . .
C35 C 0.8368(8) 0.7611(8) 0.7831(7) 0.031(2) Uani 1 1 d . . . . .
H35 H 0.886234 0.805052 0.846750 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5286(8) 0.7173(9) -0.1833(8) 0.037(3) Uani 1 1 d . . . . .
H36 H 0.513905 0.704477 -0.250444 0.045 Uiso 1 1 calc R . . . .
C37 C 0.1502(8) 0.4855(8) 0.2802(9) 0.037(3) Uani 1 1 d . . . . .
C38 C 0.5528(8) 0.8112(8) -0.1168(8) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.555172 0.863874 -0.138175 0.039 Uiso 1 1 calc R . . . .
C39 C 0.3849(9) 0.8322(9) 0.6814(9) 0.036(3) Uani 1 1 d . . . . .
N13 N 0.3751(13) 0.7580(11) 0.6277(10) 0.082(5) Uani 1 1 d . . . . .
C40 C 0.6697(10) 0.1232(8) -0.0098(10) 0.047(3) Uani 1 1 d . . . . .
H40 H 0.663576 0.057889 -0.013402 0.056 Uiso 1 1 calc R . . . .
C41 C 0.0760(9) 0.3953(12) 0.1055(9) 0.057(4) Uani 1 1 d . . . . .
H41 H 0.082582 0.380900 0.042839 0.069 Uiso 1 1 calc R . . . .
C42 C 0.6569(10) 0.1420(8) -0.0910(9) 0.046(3) Uani 1 1 d . . . . .
H42 H 0.641582 0.088268 -0.151440 0.055 Uiso 1 1 calc R . . . .
C43 C 0.0538(8) 0.4305(9) 0.2839(10) 0.041(3) Uani 1 1 d . . . . .
H43 H 0.045967 0.441646 0.345773 0.049 Uiso 1 1 calc R . . . .
C44 C -0.0156(10) 0.3458(13) 0.1118(11) 0.070(5) Uani 1 1 d . . . . .
H44 H -0.073267 0.298614 0.053794 0.083 Uiso 1 1 calc R . . . .
C45 C -0.0290(10) 0.3620(12) 0.2030(12) 0.062(4) Uani 1 1 d . . . . .
H45 H -0.094352 0.325619 0.207281 0.074 Uiso 1 1 calc R . . . .
C46 C 1.1086(14) 0.7831(13) 0.5417(15) 0.111(9) Uani 1 1 d . . . . .
H46A H 1.055437 0.714446 0.499234 0.167 Uiso 1 1 calc GR . . . .
H46B H 1.148059 0.783515 0.602625 0.167 Uiso 1 1 calc GR . . . .
H46C H 1.157356 0.804813 0.508601 0.167 Uiso 1 1 calc GR . . . .
O12 O 0.9078(9) 0.5811(7) 0.1102(9) 0.069(3) Uani 1 1 d . . . . .


_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 O1 2.208(5) . ?
Dy1 O2 2.248(6) . ?
Dy1 O3 2.4268(4) . ?
Dy1 N1 2.542(8) . ?
Dy1 O4 2.399(6) . ?
Dy1 N4 2.459(7) . ?
Dy1 N5 2.529(7) . ?
Dy1 N11 2.551(7) . ?
S1 C39 1.625(12) . ?
O1 C2 1.326(11) . ?
O2 C11 1.304(11) . ?
O8 C13 1.350(12) . ?
N1 N10 1.392(11) . ?
N1 C3 1.270(12) . ?
O5 C19 1.348(13) . ?
O6 C46 1.419(17) . ?
O7 C18 1.362(11) . ?
N2 N5 1.405(10) . ?
N2 C8 1.301(12) . ?
N3 N4 1.414(10) . ?
N3 C4 1.261(12) . ?
N4 C22 1.325(12) . ?
N5 C7 1.280(11) . ?
N6 N11 1.378(10) . ?
N6 C22 1.352(12) . ?
N7 N12 1.366(11) . ?
N7 C20 1.295(12) . ?
N8 N9 1.396(11) . ?
N8 C7 1.365(12) . ?
N9 C14 1.287(12) . ?
N10 C7 1.368(11) . ?
N11 C12 1.294(12) . ?
N12 C22 1.351(12) . ?
C1 C2 1.419(13) . ?
C1 C17 1.362(14) . ?
C2 C9 1.406(13) . ?
C3 C5 1.451(14) . ?
C4 C10 1.432(13) . ?
C5 C11 1.418(13) . ?
C5 C26 1.412(13) . ?
O10 C37 1.354(14) . ?
C6 C8 1.460(13) . ?
C6 C15 1.417(13) . ?
C6 C18 1.396(13) . ?
C9 C12 1.453(12) . ?
C9 C16 1.420(13) . ?
C10 C13 1.419(13) . ?
C10 C27 1.406(14) . ?
C11 C25 1.398(13) . ?
C13 C23 1.374(13) . ?
C14 C31 1.449(16) . ?
C15 C38 1.371(14) . ?
C16 C24 1.380(14) . ?
C17 C24 1.375(15) . ?
C18 C29 1.384(14) . ?
C19 C21 1.417(15) . ?
C19 C28 1.414(15) . ?
C20 C21 1.463(14) . ?
C21 C33 1.380(13) . ?
C23 C30 1.374(15) . ?
C25 C32 1.370(15) . ?
C26 C34 1.374(15) . ?
C27 C35 1.359(15) . ?
C28 C42 1.379(17) . ?
C29 C36 1.412(15) . ?
C30 C35 1.390(17) . ?
C31 C37 1.422(17) . ?
C31 C41 1.408(17) . ?
C32 C34 1.390(16) . ?
C33 C40 1.396(16) . ?
C36 C38 1.351(16) . ?
C37 C43 1.388(16) . ?
C39 N13 1.113(16) . ?
C40 C42 1.354(19) . ?
C41 C44 1.326(19) . ?
C43 C45 1.349(19) . ?
C44 C45 1.41(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 115.8(2) . . ?
O1 Dy1 O3 80.64(16) . . ?
O1 Dy1 N1 144.2(2) . . ?
O1 Dy1 O4 73.0(2) . . ?
O1 Dy1 N4 134.4(2) . . ?
O1 Dy1 N5 96.8(2) . . ?
O1 Dy1 N11 72.0(2) . . ?
O2 Dy1 O3 75.20(15) . . ?
O2 Dy1 N1 72.3(2) . . ?
O2 Dy1 O4 80.5(2) . . ?
O2 Dy1 N4 96.0(2) . . ?
O2 Dy1 N5 134.9(2) . . ?
O2 Dy1 N11 146.1(2) . . ?
O3 Dy1 N1 133.33(17) . . ?
O3 Dy1 N4 76.79(16) . . ?
O3 Dy1 N5 143.89(16) . . ?
O3 Dy1 N11 73.81(16) . . ?
N1 Dy1 N11 122.1(2) . . ?
O4 Dy1 O3 131.36(18) . . ?
O4 Dy1 N1 74.4(2) . . ?
O4 Dy1 N4 148.0(2) . . ?
O4 Dy1 N5 80.4(3) . . ?
O4 Dy1 N11 131.2(2) . . ?
N4 Dy1 N1 74.3(2) . . ?
N4 Dy1 N5 80.0(2) . . ?
N4 Dy1 N11 63.8(2) . . ?
N5 Dy1 N1 63.3(2) . . ?
N5 Dy1 N11 71.2(2) . . ?
C2 O1 Dy1 144.2(5) . . ?
C11 O2 Dy1 143.1(5) . . ?
N10 N1 Dy1 116.6(5) . . ?
C3 N1 Dy1 130.7(7) . . ?
C3 N1 N10 112.7(8) . . ?
C8 N2 N5 114.3(7) . . ?
C4 N3 N4 114.1(7) . . ?
N3 N4 Dy1 123.6(5) . . ?
C22 N4 Dy1 120.5(6) . . ?
C22 N4 N3 112.7(7) . . ?
N2 N5 Dy1 125.8(5) . . ?
C7 N5 Dy1 120.3(5) . . ?
C7 N5 N2 112.2(7) . . ?
C22 N6 N11 117.9(7) . . ?
C20 N7 N12 116.8(8) . . ?
C7 N8 N9 120.8(7) . . ?
C14 N9 N8 112.8(8) . . ?
C7 N10 N1 118.0(7) . . ?
N6 N11 Dy1 116.3(5) . . ?
C12 N11 Dy1 131.0(6) . . ?
C12 N11 N6 112.8(7) . . ?
C22 N12 N7 117.8(7) . . ?
C17 C1 C2 121.2(9) . . ?
O1 C2 C1 120.4(8) . . ?
O1 C2 C9 122.3(8) . . ?
C9 C2 C1 117.3(8) . . ?
N1 C3 C5 127.1(9) . . ?
N3 C4 C10 123.9(8) . . ?
C11 C5 C3 123.6(8) . . ?
C26 C5 C3 115.4(9) . . ?
C26 C5 C11 120.8(9) . . ?
C15 C6 C8 117.6(8) . . ?
C18 C6 C8 123.8(8) . . ?
C18 C6 C15 118.6(8) . . ?
N5 C7 N8 124.0(8) . . ?
N5 C7 N10 119.8(8) . . ?
N8 C7 N10 116.2(8) . . ?
N2 C8 C6 120.5(8) . . ?
C2 C9 C12 124.6(8) . . ?
C2 C9 C16 119.9(8) . . ?
C16 C9 C12 115.5(8) . . ?
C13 C10 C4 121.3(9) . . ?
C27 C10 C4 120.1(8) . . ?
C27 C10 C13 118.4(8) . . ?
O2 C11 C5 123.0(8) . . ?
O2 C11 C25 120.6(8) . . ?
C25 C11 C5 116.4(8) . . ?
N11 C12 C9 125.3(8) . . ?
O8 C13 C10 121.0(8) . . ?
O8 C13 C23 119.7(8) . . ?
C23 C13 C10 119.3(9) . . ?
N9 C14 C31 124.2(9) . . ?
C38 C15 C6 119.7(9) . . ?
C24 C16 C9 120.6(9) . . ?
C1 C17 C24 121.8(9) . . ?
O7 C18 C6 123.1(8) . . ?
O7 C18 C29 116.6(8) . . ?
C29 C18 C6 120.3(8) . . ?
O5 C19 C21 123.8(9) . . ?
O5 C19 C28 117.8(10) . . ?
C28 C19 C21 118.4(9) . . ?
N7 C20 C21 120.5(9) . . ?
C19 C21 C20 121.1(8) . . ?
C33 C21 C19 120.4(9) . . ?
C33 C21 C20 118.5(9) . . ?
N4 C22 N6 119.5(8) . . ?
N4 C22 N12 123.3(8) . . ?
N12 C22 N6 117.2(8) . . ?
C30 C23 C13 121.4(9) . . ?
C17 C24 C16 119.0(10) . . ?
C32 C25 C11 122.3(9) . . ?
C34 C26 C5 120.3(9) . . ?
C35 C27 C10 120.6(9) . . ?
C42 C28 C19 118.5(11) . . ?
C18 C29 C36 119.9(10) . . ?
C23 C30 C35 119.4(9) . . ?
C37 C31 C14 124.4(10) . . ?
C41 C31 C14 119.0(10) . . ?
C41 C31 C37 116.4(11) . . ?
C25 C32 C34 120.9(10) . . ?
C21 C33 C40 120.3(10) . . ?
C26 C34 C32 119.2(9) . . ?
C27 C35 C30 120.8(10) . . ?
C38 C36 C29 119.5(10) . . ?
O10 C37 C31 124.5(10) . . ?
O10 C37 C43 116.2(11) . . ?
C43 C37 C31 119.4(11) . . ?
C36 C38 C15 121.9(10) . . ?
N13 C39 S1 178.4(14) . . ?
C42 C40 C33 118.8(10) . . ?
C44 C41 C31 122.4(13) . . ?
C40 C42 C28 123.5(11) . . ?
C45 C43 C37 122.5(13) . . ?
C41 C44 C45 121.2(13) . . ?
C43 C45 C44 118.0(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.575 -0.075 -0.248 371.2 52.7 3H2O

_olex2_submission_special_instructions 'No special instructions were received'
