# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_exp_231
_database_code_depnum_ccdc_archive 'CCDC 2243064'
loop_
_audit_author_name
_audit_author_address
'Zhenna Huang'
;BNU
China
;
_audit_update_record             
;
2024-03-16 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2023-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H14 Dy N4 O5, Cl O4, 2(C H4 O)'
_chemical_formula_sum            'C15 H22 Cl Dy N4 O11'
_chemical_formula_weight         632.32
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.4752(5)
_cell_length_b                   15.9061(5)
_cell_length_c                   11.2332(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.660(4)
_cell_angle_gamma                90.00
_cell_volume                     2135.45(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6729
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.9370
_cell_measurement_theta_min      3.6370
_exptl_absorpt_coefficient_mu    3.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16731
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.35
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  78.00   1.00   10.00    --   12.45  57.00 -90.00   94
  2  ω     64.00  91.00   1.00   10.00    --   12.45 178.00-120.00   27
  3  ω    -32.00  61.00   1.00   10.00    --  -11.20  57.00 120.00   93
  4  ω     43.00  72.00   1.00   10.00    --   12.45 178.00 120.00   29
  5  ω    -79.00  17.00   1.00   10.00    --  -11.20 -57.00 -30.00   96
  6  ω      1.00  26.00   1.00   10.00    --  -11.20 -99.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0243536000
_diffrn_orient_matrix_UB_12      0.0371159000
_diffrn_orient_matrix_UB_13      -0.0157268000
_diffrn_orient_matrix_UB_21      0.0537832000
_diffrn_orient_matrix_UB_22      -0.0145682000
_diffrn_orient_matrix_UB_23      0.0341031000
_diffrn_orient_matrix_UB_31      0.0060825000
_diffrn_orient_matrix_UB_32      -0.0199315000
_diffrn_orient_matrix_UB_33      -0.0541850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3309
_reflns_number_total             3763
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0321P)²+22.7683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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
 O5-H5
 0.85 with sigma of 0.01
 C11-H5
 1.945208 with sigma of 0.02
 C12-O10
 1.4 with sigma of 0.001
 Dy1-H5
 2.879436 with sigma of 0.02
 H3b-H11
 2.2 with sigma of 0.001
 H3a-H10
 2.2 with sigma of 0.01
 O5-C11A \\sim O5-C11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C11 \\sim C14 \\sim C15 \\sim C16 \\sim C18 \\sim C12 \\sim C11A: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
C12: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3.8A
Uanis(C11) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C11(0.1) H11a(0.1) H11b(0.1) H11c(0.1) C11A(0.9) H11d(0.9)
 H11e(0.9) H11f(0.9)
5.a Rotating group:
 O3(H3a,H3b)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5a), C8(H8), C9(H9), C15(H15), C16(H16), C18(H18)
5.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C14(H14a,H14b,H14c), C12(H12a,H12b,H12c), C11A(H11d,H11e,
 H11f)
5.d Idealised tetrahedral OH refined as rotating group:
 O11(H11), O10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7935(6) 0.3231(5) 0.3382(6) 0.0217(13) Uani 1 1 d U . .
Dy1 Dy 0.43231(3) 0.524930(18) 0.63382(3) 0.01213(11) Uani 1 1 d D . .
N1 N 0.6514(4) 0.3371(3) 0.4472(5) 0.0140(12) Uani 1 1 d . . .
O1 O 0.6755(4) 0.4415(3) 0.2549(4) 0.0204(11) Uani 1 1 d . . .
C2 C 0.7639(6) 0.3945(4) 0.2594(6) 0.0191(13) Uani 1 1 d U . .
N2 N 0.6028(4) 0.2958(3) 0.5305(5) 0.0149(12) Uani 1 1 d . . .
O3 O 0.2684(4) 0.4800(3) 0.4845(5) 0.0262(11) Uani 1 1 d . . .
H3A H 0.2480 0.5172 0.4233 0.039 Uiso 1 1 d RD . .
H3B H 0.2115 0.4797 0.5169 0.039 Uiso 1 1 d RD . .
C3 C 0.9524(6) 0.2967(5) 0.2596(7) 0.0309(15) Uani 1 1 d U . .
H3 H 1.0161 0.2639 0.2598 0.037 Uiso 1 1 calc R . .
N4 N 0.4200(4) 0.2046(3) 0.7631(5) 0.0156(12) Uani 1 1 d . . .
O5 O 0.5670(4) 0.4866(3) 0.8280(5) 0.0270(12) Uani 1 1 d D . .
H5 H 0.615(4) 0.525(2) 0.856(4) 0.041 Uiso 1 1 d D . .
C4 C 0.8875(6) 0.2753(5) 0.3357(7) 0.0274(14) Uani 1 1 d U . .
H4 H 0.9068 0.2271 0.3875 0.033 Uiso 1 1 calc R . .
N3 N 0.4088(5) 0.3694(3) 0.6865(5) 0.0171(12) Uani 1 1 d . . .
O2 O 0.5319(4) 0.4283(3) 0.5496(4) 0.0152(10) Uani 1 1 d . . .
C5 C 0.7319(6) 0.2962(5) 0.4237(6) 0.0206(13) Uani 1 1 d U . .
H5A H 0.7529 0.2442 0.4655 0.025 Uiso 1 1 calc R . .
O4 O 0.4239(4) 0.1267(3) 0.7997(4) 0.0175(10) Uani 1 1 d . . .
C6 C 0.5431(5) 0.3475(4) 0.5727(6) 0.0143(12) Uani 1 1 d U . .
C7 C 0.4766(5) 0.3132(4) 0.6534(6) 0.0158(13) Uani 1 1 d U . .
O7 O 0.1657(5) 0.1548(5) 0.6245(6) 0.061(2) Uani 1 1 d . . .
C8 C 0.4841(5) 0.2312(4) 0.6911(6) 0.0138(12) Uani 1 1 d U . .
H8 H 0.5332 0.1934 0.6673 0.017 Uiso 1 1 calc R . .
O8 O 0.0985(7) 0.1244(6) 0.4097(9) 0.104(4) Uani 1 1 d U . .
C9 C 0.3519(6) 0.2587(4) 0.7967(6) 0.0180(13) Uani 1 1 d U . .
H9 H 0.3069 0.2405 0.8471 0.022 Uiso 1 1 calc R . .
O9 O 0.2890(5) 0.1105(4) 0.5132(5) 0.0411(15) Uani 1 1 d . . .
C11 C 0.624(5) 0.408(2) 0.898(6) 0.023(5) Uani 0.10 1 d PDU . .
H11A H 0.5863 0.3918 0.9602 0.034 Uiso 0.10 1 calc PR . .
H11B H 0.7028 0.4210 0.9405 0.034 Uiso 0.10 1 calc PR . .
H11C H 0.6199 0.3621 0.8396 0.034 Uiso 0.10 1 calc PR . .
O11 O 0.1235(8) 0.3879(7) 0.5515(11) 0.117(4) Uani 1 1 d . . .
H11 H 0.1027 0.3681 0.4791 0.176 Uiso 1 1 calc RD . .
Cl1 Cl 0.18515(16) 0.15183(15) 0.50753(18) 0.0361(5) Uani 1 1 d . . .
C14 C 0.0325(12) 0.4056(11) 0.5903(15) 0.105(5) Uani 1 1 d . . .
H14A H -0.0345 0.4064 0.5186 0.158 Uiso 1 1 calc R . .
H14B H 0.0421 0.4608 0.6309 0.158 Uiso 1 1 calc R . .
H14C H 0.0241 0.3626 0.6494 0.158 Uiso 1 1 calc R . .
C15 C 0.9242(6) 0.3661(5) 0.1828(7) 0.0281(14) Uani 1 1 d U . .
H15 H 0.9680 0.3803 0.1290 0.034 Uiso 1 1 calc R . .
C16 C 0.3477(6) 0.3410(4) 0.7576(6) 0.0165(13) Uani 1 1 d U . .
H16 H 0.2993 0.3790 0.7823 0.020 Uiso 1 1 calc R . .
C18 C 0.8330(6) 0.4150(5) 0.1838(7) 0.0239(13) Uani 1 1 d U . .
H18 H 0.8163 0.4634 0.1324 0.029 Uiso 1 1 calc R . .
O6 O 0.2031(7) 0.2417(5) 0.4828(8) 0.074(2) Uani 1 1 d . . .
C12 C 0.1584(19) 0.5529(15) 0.1959(19) 0.204(11) Uani 1 1 d DU . .
H12A H 0.1363 0.5272 0.1132 0.306 Uiso 1 1 calc R . .
H12B H 0.2001 0.6048 0.1936 0.306 Uiso 1 1 calc R . .
H12C H 0.0913 0.5659 0.2213 0.306 Uiso 1 1 calc R . .
O10 O 0.2261(11) 0.4969(8) 0.281(3) 0.330(18) Uani 1 1 d D . .
H10 H 0.2262 0.4499 0.2470 0.495 Uiso 1 1 calc RD . .
C11A C 0.5646(11) 0.4327(9) 0.9381(11) 0.070(3) Uani 0.90 1 d PDU . .
H11D H 0.4871 0.4255 0.9398 0.106 Uiso 0.90 1 calc PR . .
H11E H 0.6080 0.4601 1.0150 0.106 Uiso 0.90 1 calc PR . .
H11F H 0.5973 0.3776 0.9309 0.106 Uiso 0.90 1 calc PR . .


_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
C1 C2 1.422(10) . ?
C1 C4 1.406(10) . ?
C1 C5 1.455(10) . ?
Dy1 Dy1 3.9283(6) 3_666 ?
Dy1 N1 2.488(5) 3_666 ?
Dy1 O1 2.150(4) 3_666 ?
Dy1 O3 2.353(5) . ?
Dy1 O5 2.420(5) . ?
Dy1 N3 2.580(6) . ?
Dy1 O2 2.351(4) 3_666 ?
Dy1 O2 2.340(4) . ?
Dy1 O4 2.372(5) 2_656 ?
N1 Dy1 2.488(5) 3_666 ?
N1 N2 1.414(7) . ?
N1 C5 1.286(8) . ?
O1 Dy1 2.150(4) 3_666 ?
O1 C2 1.321(8) . ?
C2 C18 1.410(9) . ?
N2 C6 1.289(8) . ?
O3 H3A 0.8878 . ?
O3 H3B 0.8860 . ?
C3 H3 0.9500 . ?
C3 C4 1.378(10) . ?
C3 C15 1.384(11) . ?
N4 O4 1.302(7) . ?
N4 C8 1.357(8) . ?
N4 C9 1.338(9) . ?
O5 H5 0.855(10) . ?
O5 C11 1.54(2) . ?
O5 C11A 1.512(13) . ?
C4 H4 0.9500 . ?
N3 C7 1.354(8) . ?
N3 C16 1.331(8) . ?
O2 Dy1 2.351(4) 3_666 ?
O2 C6 1.310(8) . ?
C5 H5A 0.9500 . ?
O4 Dy1 2.372(4) 2_646 ?
C6 C7 1.496(9) . ?
C7 C8 1.366(9) . ?
O7 Cl1 1.404(7) . ?
C8 H8 0.9500 . ?
O8 Cl1 1.373(8) . ?
C9 H9 0.9500 . ?
C9 C16 1.377(9) . ?
O9 Cl1 1.438(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O11 H11 0.8400 . ?
O11 C14 1.358(15) . ?
Cl1 O6 1.486(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C18 1.381(10) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 O10 1.4001(10) . ?
O10 H10 0.8400 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 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
C2 C1 C5 123.7(6) . . ?
C4 C1 C2 119.3(6) . . ?
C4 C1 C5 117.1(6) . . ?
N1 Dy1 Dy1 97.22(12) 3_666 3_666 ?
N1 Dy1 N3 150.03(17) 3_666 . ?
O1 Dy1 Dy1 166.70(13) 3_666 3_666 ?
O1 Dy1 N1 74.14(17) 3_666 3_666 ?
O1 Dy1 O3 85.94(18) 3_666 . ?
O1 Dy1 O5 85.81(18) 3_666 . ?
O1 Dy1 N3 88.47(17) 3_666 . ?
O1 Dy1 O2 153.05(16) 3_666 . ?
O1 Dy1 O2 137.64(16) 3_666 3_666 ?
O1 Dy1 O4 100.97(17) 3_666 2_656 ?
O3 Dy1 Dy1 82.50(13) . 3_666 ?
O3 Dy1 N1 79.61(17) . 3_666 ?
O3 Dy1 O5 143.42(17) . . ?
O3 Dy1 N3 74.88(18) . . ?
O3 Dy1 O4 148.84(17) . 2_656 ?
O5 Dy1 Dy1 107.42(13) . 3_666 ?
O5 Dy1 N1 131.48(17) . 3_666 ?
O5 Dy1 N3 69.32(17) . . ?
N3 Dy1 Dy1 94.82(12) . 3_666 ?
O2 Dy1 Dy1 33.04(10) 3_666 3_666 ?
O2 Dy1 Dy1 33.21(10) . 3_666 ?
O2 Dy1 N1 64.25(15) 3_666 3_666 ?
O2 Dy1 N1 130.35(15) . 3_666 ?
O2 Dy1 O3 88.04(17) . . ?
O2 Dy1 O3 79.39(17) 3_666 . ?
O2 Dy1 O5 127.80(17) 3_666 . ?
O2 Dy1 O5 83.51(17) . . ?
O2 Dy1 N3 124.55(16) 3_666 . ?
O2 Dy1 N3 64.61(16) . . ?
O2 Dy1 O2 66.25(17) . 3_666 ?
O2 Dy1 O4 97.73(15) . 2_656 ?
O2 Dy1 O4 75.15(16) 3_666 2_656 ?
O4 Dy1 Dy1 85.80(11) 2_656 3_666 ?
O4 Dy1 N1 73.34(16) 2_656 3_666 ?
O4 Dy1 O5 67.73(16) 2_656 . ?
O4 Dy1 N3 135.05(16) 2_656 . ?
N2 N1 Dy1 115.9(4) . 3_666 ?
C5 N1 Dy1 129.9(4) . 3_666 ?
C5 N1 N2 114.1(5) . . ?
C2 O1 Dy1 140.6(4) . 3_666 ?
O1 C2 C1 122.7(6) . . ?
O1 C2 C18 119.6(6) . . ?
C18 C2 C1 117.7(6) . . ?
C6 N2 N1 110.4(5) . . ?
Dy1 O3 H3A 110.3 . . ?
Dy1 O3 H3B 110.1 . . ?
H3A O3 H3B 103.6 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C15 119.6(7) . . ?
C15 C3 H3 120.2 . . ?
O4 N4 C8 120.7(5) . . ?
O4 N4 C9 119.5(5) . . ?
C9 N4 C8 119.8(6) . . ?
Dy1 O5 H5 112.2(17) . . ?
C11 O5 Dy1 140(2) . . ?
C11 O5 H5 103(2) . . ?
C11A O5 Dy1 135.1(6) . . ?
C11A O5 H5 107(3) . . ?
C11A O5 C11 40(3) . . ?
C1 C4 H4 119.3 . . ?
C3 C4 C1 121.4(7) . . ?
C3 C4 H4 119.3 . . ?
C7 N3 Dy1 116.7(4) . . ?
C16 N3 Dy1 125.8(4) . . ?
C16 N3 C7 116.8(6) . . ?
Dy1 O2 Dy1 113.75(17) . 3_666 ?
C6 O2 Dy1 127.1(4) . . ?
C6 O2 Dy1 116.6(4) . 3_666 ?
C1 C5 H5A 117.4 . . ?
N1 C5 C1 125.3(6) . . ?
N1 C5 H5A 117.4 . . ?
N4 O4 Dy1 134.8(4) . 2_646 ?
N2 C6 O2 126.4(6) . . ?
N2 C6 C7 118.0(6) . . ?
O2 C6 C7 115.6(6) . . ?
N3 C7 C6 115.1(6) . . ?
N3 C7 C8 122.5(6) . . ?
C8 C7 C6 122.4(6) . . ?
N4 C8 C7 118.9(6) . . ?
N4 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
N4 C9 H9 120.3 . . ?
N4 C9 C16 119.4(6) . . ?
C16 C9 H9 120.3 . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
O5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 O11 H11 109.5 . . ?
O7 Cl1 O9 111.7(4) . . ?
O7 Cl1 O6 102.6(5) . . ?
O8 Cl1 O7 116.9(6) . . ?
O8 Cl1 O9 112.5(5) . . ?
O8 Cl1 O6 106.4(6) . . ?
O9 Cl1 O6 105.4(4) . . ?
O11 C14 H14A 109.5 . . ?
O11 C14 H14B 109.5 . . ?
O11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C15 H15 119.8 . . ?
C18 C15 C3 120.5(7) . . ?
C18 C15 H15 119.8 . . ?
N3 C16 C9 122.5(6) . . ?
N3 C16 H16 118.7 . . ?
C9 C16 H16 118.7 . . ?
C2 C18 H18 119.2 . . ?
C15 C18 C2 121.5(7) . . ?
C15 C18 H18 119.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O10 C12 H12A 109.5 . . ?
O10 C12 H12B 109.5 . . ?
O10 C12 H12C 109.5 . . ?
C12 O10 H10 109.5 . . ?
O5 C11A H11D 109.5 . . ?
O5 C11A H11E 109.5 . . ?
O5 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O10 0.89 1.57 2.21(3) 125.1 .
O3 H3B O11 0.89 1.93 2.600(11) 130.9 .
O5 H5 O9 0.855(10) 2.10(3) 2.908(8) 157(6) 2_656
O11 H11 O6 0.84 2.36 2.725(14) 106.6 .

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
C1 C2 C18 C15 2.0(11) . . . . ?
Dy1 Dy1 O5 C11 -67(4) 3_666 . . . ?
Dy1 Dy1 O5 C11A -127.8(9) 3_666 . . . ?
Dy1 Dy1 N3 C7 22.8(4) 3_666 . . . ?
Dy1 Dy1 N3 C16 -167.0(5) 3_666 . . . ?
Dy1 Dy1 O2 C6 -161.0(6) 3_666 . . . ?
Dy1 N1 N2 C6 -16.4(6) 3_666 . . . ?
Dy1 N1 C5 C1 -1.0(10) 3_666 . . . ?
Dy1 O1 C2 C1 24.1(11) 3_666 . . . ?
Dy1 O1 C2 C18 -155.9(5) 3_666 . . . ?
Dy1 N3 C7 C6 -9.4(7) . . . . ?
Dy1 N3 C7 C8 170.5(5) . . . . ?
Dy1 N3 C16 C9 -170.1(5) . . . . ?
Dy1 O2 C6 N2 -176.2(5) . . . . ?
Dy1 O2 C6 N2 23.3(8) 3_666 . . . ?
Dy1 O2 C6 C7 -155.0(4) 3_666 . . . ?
Dy1 O2 C6 C7 5.5(8) . . . . ?
N1 Dy1 O5 C11 176(4) 3_666 . . . ?
N1 Dy1 O5 C11A 115.2(9) 3_666 . . . ?
N1 Dy1 N3 C7 136.3(4) 3_666 . . . ?
N1 Dy1 N3 C16 -53.5(7) 3_666 . . . ?
N1 Dy1 O2 Dy1 4.7(3) 3_666 . . 3_666 ?
N1 Dy1 O2 C6 -156.3(5) 3_666 . . . ?
N1 N2 C6 O2 -3.7(9) . . . . ?
N1 N2 C6 C7 174.5(5) . . . . ?
O1 Dy1 O5 C11 111(4) 3_666 . . . ?
O1 Dy1 O5 C11A 50.7(10) 3_666 . . . ?
O1 Dy1 N3 C7 -170.1(5) 3_666 . . . ?
O1 Dy1 N3 C16 0.1(5) 3_666 . . . ?
O1 Dy1 O2 Dy1 156.3(3) 3_666 . . 3_666 ?
O1 Dy1 O2 C6 -4.6(7) 3_666 . . . ?
O1 C2 C18 C15 -178.0(7) . . . . ?
C2 C1 C4 C3 0.8(12) . . . . ?
C2 C1 C5 N1 -7.0(12) . . . . ?
N2 N1 C5 C1 177.9(6) . . . . ?
N2 C6 C7 N3 -174.9(6) . . . . ?
N2 C6 C7 C8 5.2(10) . . . . ?
O3 Dy1 O5 C11 34(4) . . . . ?
O3 Dy1 O5 C11A -26.7(11) . . . . ?
O3 Dy1 N3 C7 103.7(5) . . . . ?
O3 Dy1 N3 C16 -86.1(5) . . . . ?
O3 Dy1 O2 Dy1 79.3(2) . . . 3_666 ?
O3 Dy1 O2 C6 -81.7(5) . . . . ?
C3 C15 C18 C2 -2.0(12) . . . . ?
N4 C9 C16 N3 0.3(10) . . . . ?
O5 Dy1 N3 C7 -84.0(5) . . . . ?
O5 Dy1 N3 C16 86.2(5) . . . . ?
O5 Dy1 O2 Dy1 -136.4(2) . . . 3_666 ?
O5 Dy1 O2 C6 62.6(5) . . . . ?
C4 C1 C2 O1 178.6(7) . . . . ?
C4 C1 C2 C18 -1.4(10) . . . . ?
C4 C1 C5 N1 172.6(7) . . . . ?
C4 C3 C15 C18 1.3(12) . . . . ?
N3 Dy1 O5 C11 21(4) . . . . ?
N3 Dy1 O5 C11A -39.2(9) . . . . ?
N3 Dy1 O2 Dy1 153.5(3) . . . 3_666 ?
N3 Dy1 O2 C6 -7.5(5) . . . . ?
N3 C7 C8 N4 0.9(10) . . . . ?
O2 Dy1 O5 C11 -44(4) . . . . ?
O2 Dy1 O5 C11 -97(4) 3_666 . . . ?
O2 Dy1 O5 C11A -104.5(10) . . . . ?
O2 Dy1 O5 C11A -157.6(9) 3_666 . . . ?
O2 Dy1 N3 C7 8.6(4) . . . . ?
O2 Dy1 N3 C7 38.4(5) 3_666 . . . ?
O2 Dy1 N3 C16 -151.5(5) 3_666 . . . ?
O2 Dy1 N3 C16 178.8(6) . . . . ?
O2 Dy1 O2 Dy1 0.0 3_666 . . 3_666 ?
O2 Dy1 O2 C6 -161.0(6) 3_666 . . . ?
O2 C6 C7 N3 3.5(8) . . . . ?
O2 C6 C7 C8 -176.4(6) . . . . ?
C5 C1 C2 O1 -1.8(11) . . . . ?
C5 C1 C2 C18 178.2(7) . . . . ?
C5 C1 C4 C3 -178.8(7) . . . . ?
C5 N1 N2 C6 164.5(6) . . . . ?
O4 Dy1 O5 C11 -145(4) 2_656 . . . ?
O4 Dy1 O5 C11A 154.4(10) 2_656 . . . ?
O4 Dy1 N3 C7 -66.0(5) 2_656 . . . ?
O4 Dy1 N3 C16 104.1(5) 2_656 . . . ?
O4 Dy1 O2 Dy1 -70.0(2) 2_656 . . 3_666 ?
O4 Dy1 O2 C6 129.0(5) 2_656 . . . ?
O4 N4 C8 C7 179.2(6) . . . . ?
O4 N4 C9 C16 -179.8(6) . . . . ?
C6 C7 C8 N4 -179.3(6) . . . . ?
C7 N3 C16 C9 0.0(10) . . . . ?
C8 N4 O4 Dy1 38.1(8) . . . 2_646 ?
C8 N4 C9 C16 0.0(9) . . . . ?
C9 N4 O4 Dy1 -142.1(5) . . . 2_646 ?
C9 N4 C8 C7 -0.5(9) . . . . ?
C15 C3 C4 C1 -0.7(12) . . . . ?
C16 N3 C7 C6 179.5(6) . . . . ?
C16 N3 C7 C8 -0.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.806
####################################################################### 
# 
# 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_20170508e
_database_code_depnum_ccdc_archive 'CCDC 2243065'
loop_
_audit_author_name
_audit_author_address
'Zhenna Huang'
;BNU
China
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Dy N6 O5, 0.5(Cl2 O8), 2(H2 O)'
_chemical_formula_sum            'C22 H20 Cl Dy N6 O11'
_chemical_formula_weight         742.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 O10 N10 Dy2 Cl2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.0881(6)
_cell_length_b                   14.2365(3)
_cell_length_c                   14.9743(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.922(2)
_cell_angle_gamma                90
_cell_volume                     5420.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6891
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.3200
_cell_measurement_theta_min      3.3900
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    2.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19837
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.858
_diffrn_reflns_theta_min         3.184
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  37.00   1.00   27.50    --  -21.96  77.00  30.00   70
  2  ω     40.00 119.00   1.00   27.50    --   23.29 178.00  60.00   79
  3  ω    -21.00  96.00   1.00   27.50    --   23.29  57.00 -90.00  117
  4  ω     -8.00 115.00   1.00   27.50    --   23.29  37.00-180.00  123
  5  ω     98.00 128.00   1.00   27.50    --   23.29 178.00 -90.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0034690000
_diffrn_orient_matrix_UB_12      -0.0326115000
_diffrn_orient_matrix_UB_13      -0.0366733000
_diffrn_orient_matrix_UB_21      0.0089024000
_diffrn_orient_matrix_UB_22      -0.0367992000
_diffrn_orient_matrix_UB_23      0.0315853000
_diffrn_orient_matrix_UB_31      -0.0262167000
_diffrn_orient_matrix_UB_32      -0.0081405000
_diffrn_orient_matrix_UB_33      0.0040232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4923
_reflns_number_total             6347
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     445
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+41.1695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H15B-O10_$1
 3 with sigma of 0.001
 H15A-O10_$1
 3 with sigma of 0.001
 H8A-O11
 2 with sigma of 0.001
 H8B-N2
 3 with sigma of 0.001
 H15C-H15B
 2.3 with sigma of 0.01
 H15D-H15B
 2.3 with sigma of 0.01
 H15D-O15
 2.3 with sigma of 0.01
 Cl1-O7 \\sim Cl1-O9 \\sim Cl1-O4AA \\sim Cl1-O6
 with sigma of 0.02
 O7-O4AA \\sim O9-O6 \\sim O7-O6 \\sim O9-O4AA \\sim O7-O9 \\sim O4AA-O6
 with sigma of 0.04
 Cl2-O12 \\sim Cl2-O10 \\sim Cl2-O11 \\sim Cl2-O13
 with sigma of 0.02
 O12-O11 \\sim O10-O13 \\sim O12-O13 \\sim O10-O11 \\sim O12-O10 \\sim O11-O13
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(O4AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4AA) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O15A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl1, O7, O9, O4AA, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O12, O10, O11, O13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O15A)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(O15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Fixed Sof: Cl1(0.5) O7(0.5) O9(0.5) O4AA(0.5) O6(0.5) Cl2(0.5) O12(0.5)
 O10(0.5) O11(0.5) O13(0.5)
6.a Free rotating group:
 O8(H8A,H8B), O15(H15A,H15B), O15A(H15C,H15D)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C18(H18), C11(H11), C10(H10), C13(H13), C7(H7), C2(H2),
 C19(H19), C17(H17), C16(H16), C5(H5), C3(H3), C4(H4), C22(H22), C21(H21)
;
_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 0.74361(2) 0.62665(2) 0.55353(2) 0.00984(8) Uani 1 1 d . . . . .
O2 O 0.74679(13) 0.7873(2) 0.5790(2) 0.0128(7) Uani 1 1 d . U . . .
O1 O 0.70969(14) 0.5018(2) 0.5988(2) 0.0158(8) Uani 1 1 d . U . . .
O3 O 0.65995(13) 0.6459(3) 0.4553(3) 0.0199(9) Uani 1 1 d . U . . .
O4 O 0.70302(13) 1.1134(3) 0.7930(2) 0.0159(8) Uani 1 1 d . U . . .
O5 O 0.83032(14) 0.6073(3) 0.5425(3) 0.0290(10) Uani 1 1 d . U . . .
N3 N 0.74734(15) 0.9738(3) 0.5856(3) 0.0129(9) Uani 1 1 d . U . . .
N009 N 0.61574(16) 0.6065(3) 0.4669(3) 0.0194(10) Uani 1 1 d . U . . .
N1 N 0.68790(16) 0.6834(3) 0.6566(3) 0.0141(9) Uani 1 1 d . U . . .
N2 N 0.68995(16) 0.7804(3) 0.6784(3) 0.0153(9) Uani 1 1 d D U . . .
N4 N 0.71704(16) 1.0683(3) 0.7259(3) 0.0138(9) Uani 1 1 d . U . . .
N00D N 0.87591(17) 0.6027(4) 0.6020(3) 0.0237(11) Uani 1 1 d . U . . .
C8 C 0.72081(19) 0.8247(4) 0.6353(3) 0.0123(10) Uani 1 1 d . U . . .
C9 C 0.72676(19) 0.9285(4) 0.6483(4) 0.0134(10) Uani 1 1 d . U . . .
C12 C 0.7508(2) 1.0663(4) 0.5931(4) 0.0173(11) Uani 1 1 d . U . . .
H12 H 0.7643 1.1004 0.5488 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5622(2) 0.4717(5) 0.4612(4) 0.0243(13) Uani 1 1 d . U . . .
H14 H 0.5568 0.4066 0.4488 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8940(2) 0.6770(4) 0.6535(4) 0.0215(12) Uani 1 1 d . U . . .
H18 H 0.8730 0.7320 0.6501 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7356(2) 1.1155(4) 0.6621(4) 0.0171(11) Uani 1 1 d . U . . .
H11 H 0.7383 1.1821 0.6647 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6446(2) 0.5380(4) 0.6842(4) 0.0167(11) Uani 1 1 d . U . . .
C15 C 0.5245(2) 0.5223(4) 0.4920(4) 0.0210(12) Uani 1 1 d . U . . .
C1 C 0.67267(19) 0.4733(4) 0.6404(3) 0.0159(11) Uani 1 1 d . U . . .
C10 C 0.71203(19) 0.9733(4) 0.7204(4) 0.0147(10) Uani 1 1 d . U . . .
H10 H 0.6988 0.9389 0.7647 0.018 Uiso 1 1 calc R U . . .
C13 C 0.6076(2) 0.5139(4) 0.4480(4) 0.0233(13) Uani 1 1 d . U . . .
H13 H 0.6330 0.4783 0.4259 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6541(2) 0.6385(4) 0.6927(4) 0.0161(11) Uani 1 1 d . U . . .
H7 H 0.6343 0.6738 0.7269 0.019 Uiso 1 1 calc R U . . .
C2 C 0.6591(2) 0.3785(4) 0.6399(4) 0.0199(11) Uani 1 1 d . U . . .
H2 H 0.6783 0.3344 0.6125 0.024 Uiso 1 1 calc R U . . .
C19 C 0.9430(2) 0.6743(4) 0.7116(4) 0.0196(12) Uani 1 1 d . U . . .
H19 H 0.9557 0.7284 0.7469 0.023 Uiso 1 1 calc R U . . .
C17 C 0.5799(2) 0.6592(4) 0.4950(4) 0.0259(13) Uani 1 1 d . U . . .
H17 H 0.5860 0.7242 0.5070 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5337(2) 0.6178(4) 0.5064(5) 0.0289(14) Uani 1 1 d . U . . .
H16 H 0.5078 0.6556 0.5244 0.035 Uiso 1 1 calc R U . . .
C20 C 0.9736(2) 0.5957(4) 0.7196(4) 0.0236(13) Uani 1 1 d . U . . .
C5 C 0.6032(2) 0.5047(4) 0.7219(4) 0.0220(12) Uani 1 1 d . U . . .
H5 H 0.5839 0.5477 0.7500 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6187(2) 0.3468(4) 0.6780(4) 0.0262(13) Uani 1 1 d . U . . .
H3 H 0.6103 0.2818 0.6764 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5902(2) 0.4106(4) 0.7188(4) 0.0259(13) Uani 1 1 d . U . . .
H4 H 0.5621 0.3893 0.7443 0.031 Uiso 1 1 calc R U . . .
C22 C 0.9039(3) 0.5246(5) 0.6082(6) 0.055(2) Uani 1 1 d . U . . .
H22 H 0.8904 0.4721 0.5712 0.067 Uiso 1 1 calc R U . . .
C21 C 0.9520(3) 0.5185(5) 0.6673(7) 0.061(3) Uani 1 1 d . U . . .
H21 H 0.9710 0.4610 0.6727 0.073 Uiso 1 1 calc R U . . .
Cl1 Cl 0.66022(19) 0.7850(2) 0.9330(3) 0.0446(10) Uani 0.5 1 d D U P A -1
O7 O 0.7143(4) 0.7628(9) 0.9738(10) 0.084(4) Uani 0.5 1 d D U P A -1
O9 O 0.6390(5) 0.8138(11) 1.0074(9) 0.038(3) Uani 0.5 1 d D U P A -1
O4AA O 0.6380(5) 0.6983(8) 0.8976(10) 0.039(3) Uani 0.5 1 d D U P A -1
O6 O 0.6642(6) 0.8544(7) 0.8753(9) 0.070(3) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.6207(3) 0.7695(4) 0.9124(4) 0.091(2) Uani 0.5 1 d D U P A -1
O12 O 0.5625(6) 0.7520(15) 0.9145(15) 0.163(6) Uani 0.5 1 d D U P A -1
O10 O 0.6367(7) 0.8252(12) 0.9949(10) 0.100(6) Uani 0.5 1 d D U P A -1
O11 O 0.6127(8) 0.8190(11) 0.8277(8) 0.116(5) Uani 0.5 1 d D U P A -1
O13 O 0.6461(7) 0.6790(9) 0.9124(11) 0.068(5) Uani 0.5 1 d D U P A -1
O8 O 0.5845(4) 0.8732(8) 0.6385(8) 0.253(10) Uani 1 1 d G . . . .
H8A H 0.5925 0.8541 0.6951 0.379 Uiso 1 1 d DG U . . .
H8B H 0.5754 0.8224 0.6066 0.379 Uiso 1 1 d DG U . . .
O15 O 0.9354(6) 0.5756(12) 0.9191(10) 0.099(7) Uani 0.476(17) 1 d DG U P B 1
H15A H 0.9099 0.5650 0.8717 0.148 Uiso 0.476(17) 1 d DG U P B 1
H15B H 0.9487 0.6289 0.9073 0.148 Uiso 0.476(17) 1 d DG U P B 1
O15A O 1.0091(15) 0.628(2) 1.005(3) 0.270(19) Uani 0.524(17) 1 d G U P B 2
H15C H 0.9990 0.6493 1.0530 0.404 Uiso 0.524(17) 1 d DG U P B 2
H15D H 1.0169 0.5697 1.0175 0.404 Uiso 0.524(17) 1 d DG U P B 2


_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 Dy1 3.9058(5) 7_666 ?
Dy1 O2 2.317(3) . ?
Dy1 O2 2.392(3) 7_666 ?
Dy1 O1 2.161(4) . ?
Dy1 O3 2.359(3) . ?
Dy1 O4 2.414(3) 4_646 ?
Dy1 O5 2.321(4) . ?
Dy1 N3 2.580(4) 7_666 ?
Dy1 N1 2.480(4) . ?
O2 Dy1 2.392(3) 7_666 ?
O2 C8 1.309(6) . ?
O1 C1 1.324(6) . ?
O3 N009 1.329(5) . ?
O4 Dy1 2.414(3) 4_656 ?
O4 N4 1.311(5) . ?
O5 N00D 1.319(6) . ?
N3 Dy1 2.580(4) 7_666 ?
N3 C9 1.346(6) . ?
N3 C12 1.324(7) . ?
N009 C13 1.354(8) . ?
N009 C17 1.338(8) . ?
N1 N2 1.417(6) . ?
N1 C7 1.300(6) . ?
N2 C8 1.301(6) . ?
N4 C11 1.344(7) . ?
N4 C10 1.359(7) . ?
N00D C18 1.332(7) . ?
N00D C22 1.321(8) . ?
C8 C9 1.494(7) . ?
C9 C10 1.380(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(8) . ?
C14 C13 1.382(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(7) . ?
C11 H11 0.9500 . ?
C6 C1 1.425(8) . ?
C6 C7 1.452(7) . ?
C6 C5 1.409(7) . ?
C15 C15 1.494(10) 5_666 ?
C15 C16 1.389(9) . ?
C1 C2 1.394(8) . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.382(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(8) . ?
C16 H16 0.9500 . ?
C20 C20 1.471(11) 2_756 ?
C20 C21 1.394(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(9) . ?
C4 H4 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.368(9) . ?
C21 H21 0.9500 . ?
Cl1 O7 1.443(11) . ?
Cl1 O9 1.411(11) . ?
Cl1 O4AA 1.415(11) . ?
Cl1 O6 1.331(10) . ?
O6 Cl2 1.828(13) . ?
Cl2 O12 1.545(14) . ?
Cl2 O10 1.449(13) . ?
Cl2 O11 1.426(10) . ?
Cl2 O13 1.449(12) . ?
O8 H8A 0.8694 . ?
O8 H8B 0.8697 . ?
O15 H15A 0.8696 . ?
O15 H15B 0.8700 . ?
O15A H15C 0.8698 . ?
O15A H15D 0.8698 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 Dy1 33.34(8) 7_666 7_666 ?
O2 Dy1 Dy1 34.58(8) . 7_666 ?
O2 Dy1 O2 67.92(14) . 7_666 ?
O2 Dy1 O3 88.97(13) . . ?
O2 Dy1 O4 85.93(12) . 4_646 ?
O2 Dy1 O4 133.22(11) 7_666 4_646 ?
O2 Dy1 O5 97.41(14) . . ?
O2 Dy1 N3 132.32(13) . 7_666 ?
O2 Dy1 N3 64.47(12) 7_666 7_666 ?
O2 Dy1 N1 122.27(13) 7_666 . ?
O2 Dy1 N1 65.20(13) . . ?
O1 Dy1 Dy1 161.24(9) . 7_666 ?
O1 Dy1 O2 143.88(12) . 7_666 ?
O1 Dy1 O2 139.67(12) . . ?
O1 Dy1 O3 84.52(13) . . ?
O1 Dy1 O4 79.99(12) . 4_646 ?
O1 Dy1 O5 113.51(15) . . ?
O1 Dy1 N3 85.15(13) . 7_666 ?
O1 Dy1 N1 74.60(14) . . ?
O3 Dy1 Dy1 77.98(9) . 7_666 ?
O3 Dy1 O2 71.18(12) . 7_666 ?
O3 Dy1 O4 149.20(13) . 4_646 ?
O3 Dy1 N3 78.46(13) . 7_666 ?
O3 Dy1 N1 76.18(14) . . ?
O4 Dy1 Dy1 112.16(8) 4_646 7_666 ?
O4 Dy1 N3 126.00(13) 4_646 7_666 ?
O4 Dy1 N1 74.11(13) 4_646 . ?
O5 Dy1 Dy1 84.45(11) . 7_666 ?
O5 Dy1 O2 73.56(13) . 7_666 ?
O5 Dy1 O3 138.57(14) . . ?
O5 Dy1 O4 72.24(13) . 4_646 ?
O5 Dy1 N3 67.05(13) . 7_666 ?
O5 Dy1 N1 143.04(14) . . ?
N3 Dy1 Dy1 97.78(9) 7_666 7_666 ?
N1 Dy1 Dy1 94.49(10) . 7_666 ?
N1 Dy1 N3 148.77(13) . 7_666 ?
Dy1 O2 Dy1 112.08(14) . 7_666 ?
C8 O2 Dy1 119.5(3) . 7_666 ?
C8 O2 Dy1 120.2(3) . . ?
C1 O1 Dy1 142.4(3) . . ?
N009 O3 Dy1 125.3(3) . . ?
N4 O4 Dy1 124.6(3) . 4_656 ?
N00D O5 Dy1 134.7(3) . . ?
C9 N3 Dy1 114.9(3) . 7_666 ?
C12 N3 Dy1 127.1(3) . 7_666 ?
C12 N3 C9 116.5(5) . . ?
O3 N009 C13 118.9(5) . . ?
O3 N009 C17 119.5(5) . . ?
C17 N009 C13 121.6(5) . . ?
N2 N1 Dy1 117.6(3) . . ?
C7 N1 Dy1 130.1(4) . . ?
C7 N1 N2 112.2(4) . . ?
C8 N2 N1 110.7(4) . . ?
O4 N4 C11 120.4(4) . . ?
O4 N4 C10 119.6(4) . . ?
C11 N4 C10 120.0(5) . . ?
O5 N00D C18 120.0(5) . . ?
O5 N00D C22 119.4(5) . . ?
C22 N00D C18 120.6(5) . . ?
O2 C8 C9 115.7(4) . . ?
N2 C8 O2 126.1(5) . . ?
N2 C8 C9 118.2(5) . . ?
N3 C9 C8 115.4(5) . . ?
N3 C9 C10 123.3(5) . . ?
C10 C9 C8 121.3(5) . . ?
N3 C12 H12 118.5 . . ?
N3 C12 C11 123.0(5) . . ?
C11 C12 H12 118.5 . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.3(6) . . ?
C13 C14 H14 119.4 . . ?
N00D C18 H18 119.9 . . ?
N00D C18 C19 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
N4 C11 C12 119.2(5) . . ?
N4 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C1 C6 C7 125.7(5) . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 C7 115.3(5) . . ?
C14 C15 C15 122.1(7) . 5_666 ?
C14 C15 C16 116.8(5) . . ?
C16 C15 C15 121.0(7) . 5_666 ?
O1 C1 C6 121.4(5) . . ?
O1 C1 C2 120.3(5) . . ?
C2 C1 C6 118.2(5) . . ?
N4 C10 C9 117.9(5) . . ?
N4 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
N009 C13 C14 119.5(5) . . ?
N009 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N1 C7 C6 124.4(5) . . ?
N1 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2 119.0 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(5) . . ?
C20 C19 H19 119.3 . . ?
N009 C17 H17 120.4 . . ?
N009 C17 C16 119.2(6) . . ?
C16 C17 H17 120.4 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.5(6) . . ?
C17 C16 H16 119.2 . . ?
C19 C20 C20 120.2(4) . 2_756 ?
C19 C20 C21 116.2(5) . . ?
C21 C20 C20 123.5(4) . 2_756 ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 H5 119.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N00D C22 H22 119.6 . . ?
N00D C22 C21 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
O9 Cl1 O7 104.4(8) . . ?
O9 Cl1 O4AA 110.4(8) . . ?
O4AA Cl1 O7 104.3(8) . . ?
O6 Cl1 O7 103.0(9) . . ?
O6 Cl1 O9 113.5(8) . . ?
O6 Cl1 O4AA 119.3(9) . . ?
Cl1 O6 Cl2 33.7(4) . . ?
O12 Cl2 O6 142.4(9) . . ?
O10 Cl2 O6 79.4(9) . . ?
O10 Cl2 O12 99.7(10) . . ?
O10 Cl2 O13 116.2(9) . . ?
O11 Cl2 O6 51.7(9) . . ?
O11 Cl2 O12 98.5(11) . . ?
O11 Cl2 O10 116.4(10) . . ?
O11 Cl2 O13 114.6(9) . . ?
O13 Cl2 O6 105.8(9) . . ?
O13 Cl2 O12 107.9(11) . . ?
H8A O8 H8B 104.6 . . ?
H15A O15 H15B 104.6 . . ?
H15C O15A H15D 104.6 . . ?

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 O2 C8 N2 142.8(4) 7_666 . . . ?
Dy1 O2 C8 N2 -3.2(7) . . . . ?
Dy1 O2 C8 C9 -35.5(5) 7_666 . . . ?
Dy1 O2 C8 C9 178.5(3) . . . . ?
Dy1 O1 C1 C6 -10.1(8) . . . . ?
Dy1 O1 C1 C2 168.1(4) . . . . ?
Dy1 O3 N009 C13 -75.2(6) . . . . ?
Dy1 O3 N009 C17 106.2(5) . . . . ?
Dy1 O4 N4 C11 -100.3(5) 4_656 . . . ?
Dy1 O4 N4 C10 80.6(5) 4_656 . . . ?
Dy1 O5 N00D C18 -64.7(7) . . . . ?
Dy1 O5 N00D C22 117.0(7) . . . . ?
Dy1 N3 C9 C8 9.6(5) 7_666 . . . ?
Dy1 N3 C9 C10 -170.6(4) 7_666 . . . ?
Dy1 N3 C12 C11 167.2(4) 7_666 . . . ?
Dy1 N1 N2 C8 2.4(5) . . . . ?
Dy1 N1 C7 C6 5.0(8) . . . . ?
O2 C8 C9 N3 15.1(6) . . . . ?
O2 C8 C9 C10 -164.7(4) . . . . ?
O1 C1 C2 C3 -176.3(5) . . . . ?
O3 N009 C13 C14 179.0(5) . . . . ?
O3 N009 C17 C16 179.6(5) . . . . ?
O4 N4 C11 C12 179.1(4) . . . . ?
O4 N4 C10 C9 179.4(4) . . . . ?
O5 N00D C18 C19 -176.0(5) . . . . ?
O5 N00D C22 C21 178.0(8) . . . . ?
N3 C9 C10 N4 2.3(7) . . . . ?
N3 C12 C11 N4 0.8(8) . . . . ?
N009 C17 C16 C15 2.0(9) . . . . ?
N1 N2 C8 O2 0.3(7) . . . . ?
N1 N2 C8 C9 178.6(4) . . . . ?
N2 N1 C7 C6 -178.2(5) . . . . ?
N2 C8 C9 N3 -163.3(4) . . . . ?
N2 C8 C9 C10 16.9(7) . . . . ?
N00D C18 C19 C20 -1.5(9) . . . . ?
N00D C22 C21 C20 -2.6(16) . . . . ?
C8 C9 C10 N4 -177.9(4) . . . . ?
C9 N3 C12 C11 1.6(7) . . . . ?
C12 N3 C9 C8 177.0(4) . . . . ?
C12 N3 C9 C10 -3.2(7) . . . . ?
C14 C15 C16 C17 -3.4(9) . . . . ?
C18 N00D C22 C21 -0.3(13) . . . . ?
C18 C19 C20 C20 178.3(7) . . . 2_756 ?
C18 C19 C20 C21 -1.2(10) . . . . ?
C11 N4 C10 C9 0.3(7) . . . . ?
C6 C1 C2 C3 1.9(8) . . . . ?
C6 C5 C4 C3 0.3(9) . . . . ?
C15 C14 C13 N009 0.9(8) . . . . ?
C15 C15 C16 C17 177.6(6) 5_666 . . . ?
C1 C6 C7 N1 3.9(9) . . . . ?
C1 C6 C5 C4 1.4(8) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C10 N4 C11 C12 -1.7(7) . . . . ?
C13 N009 C17 C16 1.0(9) . . . . ?
C13 C14 C15 C15 -179.1(6) . . . 5_666 ?
C13 C14 C15 C16 1.9(8) . . . . ?
C7 N1 N2 C8 -174.8(4) . . . . ?
C7 C6 C1 O1 -3.0(8) . . . . ?
C7 C6 C1 C2 178.8(5) . . . . ?
C7 C6 C5 C4 -179.8(5) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C19 C20 C21 C22 3.2(13) . . . . ?
C17 N009 C13 C14 -2.5(8) . . . . ?
C20 C20 C21 C22 -176.3(9) 2_756 . . . ?
C5 C6 C1 O1 175.7(5) . . . . ?
C5 C6 C1 C2 -2.5(8) . . . . ?
C5 C6 C7 N1 -174.9(5) . . . . ?
C22 N00D C18 C19 2.3(10) . . . . ?
Cl1 O6 Cl2 O12 154.9(16) . . . . ?
Cl1 O6 Cl2 O10 62.7(9) . . . . ?
Cl1 O6 Cl2 O11 -160.9(11) . . . . ?
Cl1 O6 Cl2 O13 -51.8(9) . . . . ?
O7 Cl1 O6 Cl2 168.6(8) . . . . ?
O9 Cl1 O6 Cl2 -79.1(8) . . . . ?
O4AA Cl1 O6 Cl2 53.8(8) . . . . ?


_olex2_date_sample_data_collection 2017-05-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.867
