# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2195447'
loop_
_audit_author_name
_audit_author_address
'Hui-Zhong Kou'
;Tsinghua University
China
;
_audit_update_record             
;
2022-08-08 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-08-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H42 Dy2 N12 O10, 2(Cl O4), H2O'
_chemical_formula_sum            'C53 H44 Cl2 Dy2 N12 O19'
_chemical_formula_weight         1548.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy Cl'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.9057(5)
_cell_length_b                   21.5577(9)
_cell_length_c                   22.5132(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5778.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6661
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.3420
_cell_measurement_theta_min      3.8830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.601
_diffrn_reflns_theta_min         3.209
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  13.00   1.00   62.31    --  -10.68 -19.00  30.00   54
  2  ω    -75.00  14.00   1.00   62.31    --   11.22   0.00 120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0185285000
_diffrn_orient_matrix_UB_12      0.0023596000
_diffrn_orient_matrix_UB_13      -0.0298622000
_diffrn_orient_matrix_UB_21      0.0415773000
_diffrn_orient_matrix_UB_22      -0.0217199000
_diffrn_orient_matrix_UB_23      -0.0087886000
_diffrn_orient_matrix_UB_31      -0.0384148000
_diffrn_orient_matrix_UB_32      -0.0246126000
_diffrn_orient_matrix_UB_33      0.0048628000
_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         0.826
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                10833
_reflns_number_total             13350
_reflns_odcompleteness_completeness 99.63
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.386
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         13350
_refine_ls_number_restraints     3009
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+42.2657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1591
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(2)
 0.15(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 Dy1-H9
 3.252163 with sigma of 0.02
 C3-H9
 1.901478 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C14 \\sim C16 \\sim C18
\\sim C20 \\sim C22 \\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C32 \\sim C34
\\sim C36 \\sim C38 \\sim C40 \\sim C42 \\sim C44 \\sim C46 \\sim C48 \\sim C50
\\sim C52 \\sim C53 \\sim C27 \\sim C7 \\sim C29 \\sim C15 \\sim C31 \\sim C2
\\sim C33 \\sim C17 \\sim C35 \\sim C9 \\sim C37 \\sim C19 \\sim C39 \\sim C5
\\sim C41 \\sim C21 \\sim C43 \\sim C11 \\sim C45 \\sim C23 \\sim C47 \\sim C3
\\sim C49 \\sim C25 \\sim C51 \\sim C13: within 7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 7A
Uanis(C3) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O11) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O13) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O2W) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
5. Others
 Fixed Sof: O2W(0.5) O3W(0.5)
6.a Riding coordinates:
 O1W(H1WA,H1WB)
6.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N11(H11), N12(H12), N6(H6), C14(H14), C16(H16), C18(H18), C26(H26),
 C28(H28), C32(H32), C42(H42), C44(H44), C52(H52), C53(H53), C27(H27), C29(H29),
  C15(H15), C31(H31), C2(H2), C17(H17), C9(H9A), C37(H37), C19(H19), C39(H39),
 C5(H5A), C41(H41), C21(H21), C43(H43), C11(H11A), C45(H45), C23(H23), C47(H47),
  C49(H49), C25(H25), C51(H51), C13(H13)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_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
Dy2 Dy 1.14601(5) 0.53997(2) 0.74086(3) 0.02043(15) Uani 1 1 d . . . . .
Dy1 Dy 0.65259(5) 0.74757(2) 0.74429(3) 0.02283(15) Uani 1 1 d D . . . .
Cl1 Cl 0.6370(4) 0.60826(18) 1.01728(18) 0.0400(9) Uani 1 1 d . . . . .
Cl2 Cl 0.7325(5) 0.3979(3) 0.7367(4) 0.089(2) Uani 1 1 d . . . . .
O8 O 1.0807(9) 0.6143(5) 0.6821(5) 0.030(2) Uani 1 1 d . . . . .
O3 O 0.2247(8) 0.2797(4) 0.6860(5) 0.024(2) Uani 1 1 d . . . . .
O7 O 0.7368(8) 1.0048(4) 0.6876(5) 0.025(2) Uani 1 1 d . . . . .
O6 O 0.6670(9) 0.8183(5) 0.6618(4) 0.032(2) Uani 1 1 d . . . . .
O1 O 0.1680(8) 0.4675(4) 0.6587(4) 0.028(2) Uani 1 1 d . . . . .
N4 N 0.0914(8) 0.4253(4) 0.7567(5) 0.020(2) Uani 1 1 d . . . . .
O4 O 0.5736(9) 0.6783(5) 0.6851(5) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.1294(9) 0.3849(5) 0.7159(5) 0.025(3) Uani 1 1 d . . . . .
H5 H 0.1285 0.3456 0.7220 0.030 Uiso 1 1 calc R U . . .
O2 O 0.3310(7) 0.5386(4) 0.6954(4) 0.025(2) Uani 1 1 d . . . . .
N11 N 0.6393(9) 0.9014(5) 0.7203(4) 0.020(2) Uani 1 1 d . . . . .
H11 H 0.6406 0.9408 0.7266 0.024 Uiso 1 1 calc R U . . .
N3 N 0.2763(9) 0.6352(5) 0.7505(6) 0.025(2) Uani 1 1 d . . . . .
N1 N 0.0906(10) 0.6270(6) 0.8159(6) 0.025(3) Uani 1 1 d . . . . .
C1 C 0.6761(12) 0.8753(7) 0.6691(7) 0.0303(16) Uani 1 1 d . U . . .
N10 N 0.7773(8) 0.6499(5) 0.7476(6) 0.026(2) Uani 1 1 d . . . . .
O9 O 0.4445(10) 0.7719(5) 0.7133(6) 0.044(3) Uani 1 1 d D . . . .
H9 H 0.392(5) 0.790(6) 0.7329(16) 0.066 Uiso 1 1 d D U . . .
N12 N 0.8755(10) 0.6517(5) 0.7133(6) 0.028(3) Uani 1 1 d . . . . .
H12 H 0.9175 0.6196 0.7086 0.034 Uiso 1 1 calc R U . . .
N6 N 0.3707(9) 0.6362(5) 0.7198(5) 0.026(3) Uani 1 1 d . . . . .
H6 H 0.4138 0.6683 0.7192 0.031 Uiso 1 1 calc R U . . .
N7 N 0.5234(9) 0.7741(6) 0.8333(6) 0.027(3) Uani 1 1 d . . . . .
C4 C 0.1689(12) 0.4093(6) 0.6653(6) 0.0275(15) Uani 1 1 d . U . . .
O5 O 0.8387(9) 0.7517(5) 0.6960(5) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.0055(10) 0.5134(5) 0.8272(6) 0.025(3) Uani 1 1 d . . . . .
N8 N 0.5971(10) 0.6592(6) 0.8138(6) 0.025(3) Uani 1 1 d . . . . .
N9 N 0.6001(8) 0.8599(5) 0.7612(5) 0.026(3) Uani 1 1 d . . . . .
O1W O 0.9487(9) 0.5186(4) 0.7009(5) 0.033(2) Uani 1 1 d . . . . .
H1WA H 0.9098 0.4911 0.7186 0.039 Uiso 1 1 d R U . . .
H1WB H 0.9588 0.5143 0.6638 0.039 Uiso 1 1 d R U . . .
C6 C -0.0205(12) 0.4537(7) 0.8390(7) 0.0297(17) Uani 1 1 d . U . . .
C8 C 0.7506(13) 0.9796(7) 0.6352(7) 0.0301(19) Uani 1 1 d . U . . .
C10 C 0.7248(13) 0.9164(7) 0.6238(7) 0.0300(18) Uani 1 1 d . U . . .
C12 C -0.0455(12) 0.5578(7) 0.8593(7) 0.0292(18) Uani 1 1 d . U . . .
C14 C 0.7973(12) 1.0122(7) 0.5884(7) 0.031(2) Uani 1 1 d . U . . .
H14 H 0.8110 1.0544 0.5933 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2273(12) 0.3902(7) 0.5620(7) 0.0289(19) Uani 1 1 d . U . . .
H16 H 0.2108 0.4314 0.5535 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2721(11) 0.2687(7) 0.5835(6) 0.027(2) Uani 1 1 d . U . . .
H18 H 0.2855 0.2267 0.5897 0.032 Uiso 1 1 calc R U . . .
C20 C 0.9001(13) 0.7058(7) 0.6885(7) 0.0308(15) Uani 1 1 d . U . . .
C22 C 0.4811(13) 0.7293(7) 0.8693(7) 0.0311(15) Uani 1 1 d . U . . .
C24 C 0.2351(12) 0.3038(6) 0.6308(7) 0.0259(19) Uani 1 1 d . U . . .
C26 C 0.0308(12) 0.4062(7) 0.7999(7) 0.0289(17) Uani 1 1 d . U . . .
H26 H 0.0193 0.3641 0.8065 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5511(12) 0.8790(7) 0.8087(7) 0.0305(17) Uani 1 1 d . U . . .
H28 H 0.5445 0.9212 0.8168 0.037 Uiso 1 1 calc R U . . .
C30 C 1.0855(13) 0.6619(7) 0.6486(7) 0.0314(18) Uani 1 1 d . U . . .
C32 C 0.7402(12) 0.5997(7) 0.7666(7) 0.0320(15) Uani 1 1 d . U . . .
H32 H 0.7757 0.5624 0.7579 0.038 Uiso 1 1 calc R U . . .
C34 C -0.0002(13) 0.6203(7) 0.8527(7) 0.0307(17) Uani 1 1 d . U . . .
C36 C 0.2103(12) 0.3676(7) 0.6198(7) 0.0261(19) Uani 1 1 d . U . . .
C38 C 0.5117(13) 0.6639(7) 0.8523(7) 0.0315(15) Uani 1 1 d . U . . .
C40 C 0.5070(12) 0.8338(7) 0.8489(7) 0.0316(16) Uani 1 1 d . U . . .
C42 C 0.2416(12) 0.6857(7) 0.7775(7) 0.0308(15) Uani 1 1 d . U . . .
H42 H 0.2804 0.7228 0.7731 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4989(13) 0.5343(7) 0.6086(7) 0.0311(16) Uani 1 1 d . U . . .
H44 H 0.4427 0.5044 0.6085 0.037 Uiso 1 1 calc R U . . .
C46 C 0.9998(13) 0.7087(7) 0.6489(7) 0.0314(17) Uani 1 1 d . U . . .
C48 C 0.4935(13) 0.5832(7) 0.6500(7) 0.0294(15) Uani 1 1 d . U . . .
C50 C 0.1422(14) 0.6829(7) 0.8144(7) 0.0311(15) Uani 1 1 d . U . . .
C52 C 0.2898(12) 0.2917(7) 0.5288(7) 0.030(2) Uani 1 1 d . U . . .
H52 H 0.3169 0.2664 0.4986 0.036 Uiso 1 1 calc R U . . .
C53 C 0.6673(13) 0.5763(7) 0.5677(7) 0.0343(16) Uani 1 1 d . U . . .
H53 H 0.7261 0.5736 0.5407 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1047(13) 0.7349(7) 0.8445(7) 0.0328(16) Uani 1 1 d . U . . .
H27 H 0.1410 0.7729 0.8412 0.039 Uiso 1 1 calc R U . . .
O16 O 0.6833(15) 0.6351(6) 0.9664(7) 0.075(5) Uani 1 1 d . . . . .
C7 C 0.5783(13) 0.6297(7) 0.6483(7) 0.0312(15) Uani 1 1 d . U . . .
C29 C 0.4594(13) 0.6122(7) 0.8774(7) 0.0322(15) Uani 1 1 d . U . . .
H29 H 0.3984 0.6165 0.9029 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5020(13) 0.5539(7) 0.8628(7) 0.0320(14) Uani 1 1 d . U . . .
H15 H 0.4688 0.5184 0.8783 0.038 Uiso 1 1 calc R U . . .
C31 C 0.0090(13) 0.7273(7) 0.8805(7) 0.0334(17) Uani 1 1 d . U . . .
H31 H -0.0193 0.7609 0.9016 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5850(12) 0.5299(7) 0.5685(7) 0.0326(16) Uani 1 1 d . U . . .
H2 H 0.5887 0.4967 0.5422 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3958(13) 0.5841(7) 0.6892(7) 0.0293(14) Uani 1 1 d . U . . .
C17 C 0.8247(13) 0.9847(7) 0.5340(7) 0.034(2) Uani 1 1 d . U . . .
H17 H 0.8558 1.0087 0.5039 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6387(14) 0.6017(7) 0.8031(7) 0.0307(15) Uani 1 1 d . U . . .
C9 C -0.1513(14) 0.4836(7) 0.9119(7) 0.034(2) Uani 1 1 d . U . . .
H9A H -0.2057 0.4741 0.9401 0.041 Uiso 1 1 calc R U . . .
C37 C -0.0428(13) 0.6710(7) 0.8846(7) 0.0326(17) Uani 1 1 d . U . . .
H37 H -0.1059 0.6662 0.9085 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6628(13) 0.6257(7) 0.6064(7) 0.0333(15) Uani 1 1 d . U . . .
H19 H 0.7170 0.6567 0.6043 0.040 Uiso 1 1 calc R U . . .
C39 C 0.8066(13) 0.9237(7) 0.5247(7) 0.034(2) Uani 1 1 d . U . . .
H39 H 0.8285 0.9049 0.4894 0.041 Uiso 1 1 calc R U . . .
O12 O 0.7008(13) 0.3399(6) 0.7174(9) 0.084(6) Uani 1 1 d . . . . .
C5 C 1.0045(14) 0.7595(7) 0.6093(7) 0.0343(18) Uani 1 1 d . U . . .
H5A H 0.9469 0.7886 0.6095 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7537(13) 0.8891(7) 0.5698(7) 0.0333(18) Uani 1 1 d . U . . .
H41 H 0.7379 0.8474 0.5634 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2673(13) 0.3529(7) 0.5183(7) 0.031(2) Uani 1 1 d . U . . .
H21 H 0.2795 0.3693 0.4806 0.037 Uiso 1 1 calc R U . . .
C43 C 0.4209(13) 0.7440(7) 0.9211(7) 0.0337(16) Uani 1 1 d . U . . .
H43 H 0.3931 0.7128 0.9454 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4480(13) 0.8510(7) 0.8993(7) 0.0343(18) Uani 1 1 d . U . . .
H11A H 0.4381 0.8926 0.9089 0.041 Uiso 1 1 calc R U . . .
O14 O 0.6767(18) 0.4473(10) 0.6953(13) 0.148(11) Uani 1 1 d . . . . .
C45 C -0.1248(12) 0.5435(7) 0.9019(7) 0.0327(19) Uani 1 1 d . U . . .
H45 H -0.1597 0.5749 0.9234 0.039 Uiso 1 1 calc R U . . .
O24 O 0.635(3) 0.6446(12) 1.0634(13) 0.202(16) Uani 1 1 d . . . . .
C23 C 1.1792(14) 0.7224(7) 0.5688(7) 0.037(2) Uani 1 1 d . U . . .
H23 H 1.2390 0.7263 0.5425 0.044 Uiso 1 1 calc R U . . .
C47 C 1.1748(13) 0.6726(7) 0.6073(7) 0.035(2) Uani 1 1 d . U . . .
H47 H 1.2336 0.6442 0.6064 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4150(15) 0.7795(8) 0.6512(8) 0.045(2) Uani 1 1 d D U . . .
H3A H 0.4616 0.7530 0.6273 0.068 Uiso 1 1 calc R U . . .
H3B H 0.4263 0.8219 0.6397 0.068 Uiso 1 1 calc R U . . .
H3C H 0.3376 0.7685 0.6455 0.068 Uiso 1 1 calc R U . . .
C49 C 0.4040(13) 0.8045(7) 0.9350(7) 0.0343(17) Uani 1 1 d . U . . .
H49 H 0.3628 0.8149 0.9687 0.041 Uiso 1 1 calc R U . . .
C25 C -0.0991(12) 0.4362(7) 0.8812(7) 0.033(2) Uani 1 1 d . U . . .
H25 H -0.1159 0.3947 0.8885 0.040 Uiso 1 1 calc R U . . .
O18 O 0.702(3) 0.5578(11) 1.0311(11) 0.177(14) Uani 1 1 d . . . . .
C51 C 1.0945(13) 0.7667(8) 0.5695(7) 0.0366(19) Uani 1 1 d . U . . .
H51 H 1.0973 0.8007 0.5440 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5917(12) 0.5490(7) 0.8262(7) 0.0327(16) Uani 1 1 d . U . . .
H13 H 0.6211 0.5103 0.8168 0.039 Uiso 1 1 calc R U . . .
O13 O 0.8429(19) 0.4095(13) 0.7330(15) 0.190(13) Uani 1 1 d . U . . .
O11 O 0.684(4) 0.3999(16) 0.7965(14) 0.209(15) Uani 1 1 d . U . . .
O17 O 0.5332(17) 0.5863(18) 1.0073(10) 0.188(16) Uani 1 1 d . . . . .
O2W O 0.955(3) 0.5319(16) 0.591(3) 0.159(19) Uani 0.5 1 d . U P . .
O3W O 1.359(3) 0.8274(15) 0.5096(14) 0.085(10) Uani 0.5 1 d . . P . .


_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
Dy2 O8 2.218(10) . ?
Dy2 O7 2.262(10) 3_746 ?
Dy2 O1 2.435(9) 1_655 ?
Dy2 N4 2.581(9) 1_655 ?
Dy2 O2 2.429(9) 1_655 ?
Dy2 N3 2.582(10) 1_655 ?
Dy2 N1 2.609(13) 1_655 ?
Dy2 N2 2.628(12) 1_655 ?
Dy2 O1W 2.558(10) . ?
Dy1 O3 2.253(10) 3_656 ?
Dy1 O6 2.408(10) . ?
Dy1 O4 2.212(10) . ?
Dy1 N10 2.578(10) . ?
Dy1 O9 2.626(12) . ?
Dy1 N7 2.590(13) . ?
Dy1 O5 2.469(11) . ?
Dy1 N8 2.551(12) . ?
Dy1 N9 2.530(11) . ?
Cl1 O16 1.397(15) . ?
Cl1 O24 1.30(2) . ?
Cl1 O18 1.37(2) . ?
Cl1 O17 1.34(2) . ?
Cl2 O12 1.376(14) . ?
Cl2 O14 1.56(2) . ?
Cl2 O13 1.34(2) . ?
Cl2 O11 1.47(3) . ?
O8 C30 1.274(19) . ?
O3 Dy1 2.253(10) 3_646 ?
O3 C24 1.354(17) . ?
O7 Dy2 2.261(10) 3_756 ?
O7 C8 1.309(18) . ?
O6 C1 1.245(17) . ?
O1 Dy2 2.435(9) 1_455 ?
O1 C4 1.262(16) . ?
N4 Dy2 2.581(9) 1_455 ?
N4 N5 1.342(15) . ?
N4 C26 1.279(19) . ?
O4 C7 1.337(18) . ?
N5 H5 0.8600 . ?
N5 C4 1.341(18) . ?
O2 Dy2 2.429(9) 1_455 ?
O2 C33 1.256(17) . ?
N11 H11 0.8600 . ?
N11 C1 1.356(18) . ?
N11 N9 1.366(14) . ?
N3 Dy2 2.582(10) 1_455 ?
N3 N6 1.319(16) . ?
N3 C42 1.315(17) . ?
N1 Dy2 2.609(13) 1_455 ?
N1 C34 1.370(19) . ?
N1 C50 1.352(19) . ?
C1 C10 1.47(2) . ?
N10 N12 1.402(16) . ?
N10 C32 1.244(17) . ?
O9 H9 0.858(13) . ?
O9 C3 1.45(2) . ?
N12 H12 0.8600 . ?
N12 C20 1.326(19) . ?
N6 H6 0.8600 . ?
N6 C33 1.350(18) . ?
N7 C22 1.357(19) . ?
N7 C40 1.35(2) . ?
C4 C36 1.45(2) . ?
O5 C20 1.241(18) . ?
N2 Dy2 2.628(12) 1_455 ?
N2 C6 1.350(19) . ?
N2 C12 1.345(18) . ?
N8 C38 1.342(19) . ?
N8 C35 1.356(18) . ?
N9 C28 1.287(19) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
C6 C26 1.48(2) . ?
C6 C25 1.39(2) . ?
C8 C10 1.42(2) . ?
C8 C14 1.38(2) . ?
C10 C41 1.40(2) . ?
C12 C34 1.46(2) . ?
C12 C45 1.38(2) . ?
C14 H14 0.9300 . ?
C14 C17 1.40(2) . ?
C16 H16 0.9300 . ?
C16 C36 1.40(2) . ?
C16 C21 1.36(2) . ?
C18 H18 0.9300 . ?
C18 C24 1.38(2) . ?
C18 C52 1.34(2) . ?
C20 C46 1.49(2) . ?
C22 C38 1.51(2) . ?
C22 C43 1.41(2) . ?
C24 C36 1.429(19) . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C28 C40 1.43(2) . ?
C30 C46 1.44(2) . ?
C30 C47 1.43(2) . ?
C32 H32 0.9300 . ?
C32 C35 1.46(2) . ?
C34 C37 1.40(2) . ?
C38 C29 1.39(2) . ?
C40 C11 1.39(2) . ?
C42 H42 0.9300 . ?
C42 C50 1.45(2) . ?
C44 H44 0.9300 . ?
C44 C48 1.41(2) . ?
C44 C2 1.37(2) . ?
C46 C5 1.41(2) . ?
C48 C7 1.42(2) . ?
C48 C33 1.46(2) . ?
C50 C27 1.39(2) . ?
C52 H52 0.9300 . ?
C52 C21 1.37(2) . ?
C53 H53 0.9300 . ?
C53 C2 1.40(2) . ?
C53 C19 1.38(2) . ?
C27 H27 0.9300 . ?
C27 C31 1.41(2) . ?
C7 C19 1.38(2) . ?
C29 H29 0.9300 . ?
C29 C15 1.39(2) . ?
C15 H15 0.9300 . ?
C15 C13 1.35(2) . ?
C31 H31 0.9300 . ?
C31 C37 1.36(2) . ?
C2 H2 0.9300 . ?
C17 H17 0.9300 . ?
C17 C39 1.35(2) . ?
C35 C13 1.37(2) . ?
C9 H9A 0.9300 . ?
C9 C45 1.35(2) . ?
C9 C25 1.38(2) . ?
C37 H37 0.9300 . ?
C19 H19 0.9300 . ?
C39 H39 0.9300 . ?
C39 C41 1.41(2) . ?
C5 H5A 0.9300 . ?
C5 C51 1.41(2) . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C43 H43 0.9300 . ?
C43 C49 1.36(2) . ?
C11 H11A 0.9300 . ?
C11 C49 1.39(2) . ?
C45 H45 0.9300 . ?
C23 H23 0.9300 . ?
C23 C47 1.38(2) . ?
C23 C51 1.39(2) . ?
C47 H47 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C49 H49 0.9300 . ?
C25 H25 0.9300 . ?
C51 H51 0.9300 . ?
C13 H13 0.9300 . ?

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
O8 Dy2 O7 152.0(4) . 3_746 ?
O8 Dy2 O1 92.8(3) . 1_655 ?
O8 Dy2 N4 133.3(4) . 1_655 ?
O8 Dy2 O2 94.3(4) . 1_655 ?
O8 Dy2 N3 71.7(4) . 1_655 ?
O8 Dy2 N1 77.2(4) . 1_655 ?
O8 Dy2 N2 112.1(4) . 1_655 ?
O8 Dy2 O1W 66.3(4) . . ?
O7 Dy2 O1 105.1(3) 3_746 1_655 ?
O7 Dy2 N4 74.7(3) 3_746 1_655 ?
O7 Dy2 O2 74.7(3) 3_746 1_655 ?
O7 Dy2 N3 80.6(3) 3_746 1_655 ?
O7 Dy2 N1 86.3(4) 3_746 1_655 ?
O7 Dy2 N2 78.0(3) 3_746 1_655 ?
O7 Dy2 O1W 139.2(3) 3_746 . ?
O1 Dy2 N4 61.1(3) 1_655 1_655 ?
O1 Dy2 N3 120.6(3) 1_655 1_655 ?
O1 Dy2 N1 168.6(3) 1_655 1_655 ?
O1 Dy2 N2 119.4(3) 1_655 1_655 ?
O1 Dy2 O1W 73.5(3) 1_655 . ?
N4 Dy2 N3 154.3(3) 1_655 1_655 ?
N4 Dy2 N1 122.4(4) 1_655 1_655 ?
N4 Dy2 N2 61.9(4) 1_655 1_655 ?
O2 Dy2 O1 64.8(3) 1_655 1_655 ?
O2 Dy2 N4 105.9(3) 1_655 1_655 ?
O2 Dy2 N3 60.0(3) 1_655 1_655 ?
O2 Dy2 N1 120.8(3) 1_655 1_655 ?
O2 Dy2 N2 152.4(4) 1_655 1_655 ?
O2 Dy2 O1W 133.0(3) 1_655 . ?
N3 Dy2 N1 61.7(4) 1_655 1_655 ?
N3 Dy2 N2 119.6(4) 1_655 1_655 ?
N1 Dy2 N2 61.1(4) 1_655 1_655 ?
O1W Dy2 N4 69.2(3) . 1_655 ?
O1W Dy2 N3 136.4(3) . 1_655 ?
O1W Dy2 N1 97.2(3) . 1_655 ?
O1W Dy2 N2 68.7(4) . 1_655 ?
O3 Dy1 O6 107.2(3) 3_656 . ?
O3 Dy1 N10 81.8(4) 3_656 . ?
O3 Dy1 O9 137.3(4) 3_656 . ?
O3 Dy1 N7 77.2(4) 3_656 . ?
O3 Dy1 O5 73.3(4) 3_656 . ?
O3 Dy1 N8 88.3(4) 3_656 . ?
O3 Dy1 N9 76.2(3) 3_656 . ?
O6 Dy1 N10 119.9(4) . . ?
O6 Dy1 O9 74.7(4) . . ?
O6 Dy1 N7 119.9(4) . . ?
O6 Dy1 O5 64.8(3) . . ?
O6 Dy1 N8 164.5(4) . . ?
O6 Dy1 N9 61.8(4) . . ?
O4 Dy1 O3 154.6(4) . 3_656 ?
O4 Dy1 O6 89.6(4) . . ?
O4 Dy1 N10 73.2(4) . . ?
O4 Dy1 O9 64.8(4) . . ?
O4 Dy1 N7 111.3(4) . . ?
O4 Dy1 O5 98.1(4) . . ?
O4 Dy1 N8 75.8(4) . . ?
O4 Dy1 N9 129.2(4) . . ?
N10 Dy1 O9 135.5(3) . . ?
N10 Dy1 N7 120.0(4) . . ?
N7 Dy1 O9 66.5(4) . . ?
O5 Dy1 N10 61.7(3) . . ?
O5 Dy1 O9 136.3(4) . . ?
O5 Dy1 N7 149.9(4) . . ?
O5 Dy1 N8 121.9(4) . . ?
O5 Dy1 N9 104.7(3) . . ?
N8 Dy1 N10 61.4(4) . . ?
N8 Dy1 O9 93.9(4) . . ?
N8 Dy1 N7 62.4(4) . . ?
N9 Dy1 N10 156.9(3) . . ?
N9 Dy1 O9 67.4(3) . . ?
N9 Dy1 N7 61.7(4) . . ?
N9 Dy1 N8 124.0(4) . . ?
O24 Cl1 O16 114.5(14) . . ?
O24 Cl1 O18 108(2) . . ?
O24 Cl1 O17 109(2) . . ?
O18 Cl1 O16 106.9(12) . . ?
O17 Cl1 O16 111.9(12) . . ?
O17 Cl1 O18 106(2) . . ?
O12 Cl2 O14 108.2(13) . . ?
O12 Cl2 O11 102.0(18) . . ?
O13 Cl2 O12 114.8(17) . . ?
O13 Cl2 O14 104.6(14) . . ?
O13 Cl2 O11 116(2) . . ?
O11 Cl2 O14 111.1(18) . . ?
C30 O8 Dy2 156.7(10) . . ?
C24 O3 Dy1 134.3(9) . 3_646 ?
C8 O7 Dy2 134.7(9) . 3_756 ?
C1 O6 Dy1 122.0(9) . . ?
C4 O1 Dy2 123.3(9) . 1_455 ?
N5 N4 Dy2 116.2(8) . 1_455 ?
C26 N4 Dy2 123.7(9) . 1_455 ?
C26 N4 N5 120.1(11) . . ?
C7 O4 Dy1 152.2(10) . . ?
N4 N5 H5 121.8 . . ?
C4 N5 N4 116.4(11) . . ?
C4 N5 H5 121.8 . . ?
C33 O2 Dy2 126.4(9) . 1_455 ?
C1 N11 H11 122.8 . . ?
C1 N11 N9 114.3(11) . . ?
N9 N11 H11 122.9 . . ?
N6 N3 Dy2 118.8(8) . 1_455 ?
C42 N3 Dy2 120.5(9) . 1_455 ?
C42 N3 N6 119.8(11) . . ?
C34 N1 Dy2 121.1(10) . 1_455 ?
C50 N1 Dy2 120.6(10) . 1_455 ?
C50 N1 C34 117.8(13) . . ?
O6 C1 N11 119.6(13) . . ?
O6 C1 C10 122.6(14) . . ?
N11 C1 C10 117.9(13) . . ?
N12 N10 Dy1 116.2(8) . . ?
C32 N10 Dy1 121.1(9) . . ?
C32 N10 N12 120.7(11) . . ?
Dy1 O9 H9 130(3) . . ?
C3 O9 Dy1 120.4(10) . . ?
C3 O9 H9 105(3) . . ?
N10 N12 H12 121.9 . . ?
C20 N12 N10 116.1(11) . . ?
C20 N12 H12 121.9 . . ?
N3 N6 H6 121.9 . . ?
N3 N6 C33 116.2(11) . . ?
C33 N6 H6 121.9 . . ?
C22 N7 Dy1 121.6(10) . . ?
C40 N7 Dy1 119.9(10) . . ?
C40 N7 C22 118.1(14) . . ?
O1 C4 N5 119.1(13) . . ?
O1 C4 C36 122.4(13) . . ?
N5 C4 C36 118.5(12) . . ?
C20 O5 Dy1 124.0(10) . . ?
C6 N2 Dy2 119.9(9) . 1_455 ?
C12 N2 Dy2 122.0(9) . 1_455 ?
C12 N2 C6 118.0(12) . . ?
C38 N8 Dy1 122.5(10) . . ?
C38 N8 C35 117.3(13) . . ?
C35 N8 Dy1 118.7(10) . . ?
N11 N9 Dy1 116.2(8) . . ?
C28 N9 Dy1 122.9(9) . . ?
C28 N9 N11 120.4(12) . . ?
Dy2 O1W H1WA 117.4 . . ?
Dy2 O1W H1WB 103.6 . . ?
H1WA O1W H1WB 117.5 . . ?
N2 C6 C26 116.5(13) . . ?
N2 C6 C25 123.3(14) . . ?
C25 C6 C26 119.8(14) . . ?
O7 C8 C10 122.3(14) . . ?
O7 C8 C14 121.7(13) . . ?
C14 C8 C10 115.9(14) . . ?
C8 C10 C1 122.6(14) . . ?
C41 C10 C1 116.6(14) . . ?
C41 C10 C8 120.6(15) . . ?
N2 C12 C34 115.8(13) . . ?
N2 C12 C45 121.5(14) . . ?
C45 C12 C34 122.0(14) . . ?
C8 C14 H14 118.5 . . ?
C8 C14 C17 123.0(14) . . ?
C17 C14 H14 118.5 . . ?
C36 C16 H16 119.4 . . ?
C21 C16 H16 119.4 . . ?
C21 C16 C36 121.2(14) . . ?
C24 C18 H18 118.1 . . ?
C52 C18 H18 118.1 . . ?
C52 C18 C24 123.8(14) . . ?
N12 C20 C46 117.7(13) . . ?
O5 C20 N12 121.0(14) . . ?
O5 C20 C46 121.3(14) . . ?
N7 C22 C38 115.2(14) . . ?
N7 C22 C43 121.6(14) . . ?
C43 C22 C38 123.0(14) . . ?
O3 C24 C18 121.9(13) . . ?
O3 C24 C36 120.6(13) . . ?
C18 C24 C36 117.4(14) . . ?
N4 C26 C6 117.6(13) . . ?
N4 C26 H26 121.2 . . ?
C6 C26 H26 121.2 . . ?
N9 C28 H28 120.9 . . ?
N9 C28 C40 118.3(14) . . ?
C40 C28 H28 120.9 . . ?
O8 C30 C46 122.1(14) . . ?
O8 C30 C47 123.3(14) . . ?
C47 C30 C46 114.7(14) . . ?
N10 C32 H32 121.3 . . ?
N10 C32 C35 117.5(13) . . ?
C35 C32 H32 121.3 . . ?
N1 C34 C12 116.8(14) . . ?
N1 C34 C37 120.9(14) . . ?
C37 C34 C12 122.2(14) . . ?
C16 C36 C4 119.3(13) . . ?
C16 C36 C24 117.6(13) . . ?
C24 C36 C4 123.1(13) . . ?
N8 C38 C22 114.7(13) . . ?
N8 C38 C29 122.7(15) . . ?
C29 C38 C22 122.6(14) . . ?
N7 C40 C28 115.7(14) . . ?
N7 C40 C11 122.9(15) . . ?
C11 C40 C28 121.4(14) . . ?
N3 C42 H42 120.4 . . ?
N3 C42 C50 119.2(13) . . ?
C50 C42 H42 120.4 . . ?
C48 C44 H44 119.3 . . ?
C2 C44 H44 119.3 . . ?
C2 C44 C48 121.5(15) . . ?
C30 C46 C20 122.8(14) . . ?
C5 C46 C20 116.2(14) . . ?
C5 C46 C30 120.9(15) . . ?
C44 C48 C7 118.5(14) . . ?
C44 C48 C33 116.5(13) . . ?
C7 C48 C33 125.0(14) . . ?
N1 C50 C42 115.1(13) . . ?
N1 C50 C27 124.3(15) . . ?
C27 C50 C42 120.7(14) . . ?
C18 C52 H52 120.5 . . ?
C18 C52 C21 119.0(14) . . ?
C21 C52 H52 120.5 . . ?
C2 C53 H53 119.4 . . ?
C19 C53 H53 119.4 . . ?
C19 C53 C2 121.2(15) . . ?
C50 C27 H27 121.7 . . ?
C50 C27 C31 116.6(15) . . ?
C31 C27 H27 121.7 . . ?
O4 C7 C48 120.3(14) . . ?
O4 C7 C19 120.1(14) . . ?
C19 C7 C48 119.5(14) . . ?
C38 C29 H29 121.2 . . ?
C38 C29 C15 117.5(15) . . ?
C15 C29 H29 121.2 . . ?
C29 C15 H15 120.0 . . ?
C13 C15 C29 120.0(15) . . ?
C13 C15 H15 120.0 . . ?
C27 C31 H31 119.7 . . ?
C37 C31 C27 120.6(15) . . ?
C37 C31 H31 119.7 . . ?
C44 C2 C53 118.9(15) . . ?
C44 C2 H2 120.6 . . ?
C53 C2 H2 120.6 . . ?
O2 C33 N6 117.3(13) . . ?
O2 C33 C48 123.1(13) . . ?
N6 C33 C48 119.6(13) . . ?
C14 C17 H17 119.6 . . ?
C39 C17 C14 120.8(15) . . ?
C39 C17 H17 119.6 . . ?
N8 C35 C32 115.3(13) . . ?
N8 C35 C13 122.9(15) . . ?
C13 C35 C32 121.8(14) . . ?
C45 C9 H9A 119.3 . . ?
C45 C9 C25 121.4(15) . . ?
C25 C9 H9A 119.3 . . ?
C34 C37 H37 120.2 . . ?
C31 C37 C34 119.6(15) . . ?
C31 C37 H37 120.2 . . ?
C53 C19 C7 120.5(15) . . ?
C53 C19 H19 119.8 . . ?
C7 C19 H19 119.8 . . ?
C17 C39 H39 120.8 . . ?
C17 C39 C41 118.4(15) . . ?
C41 C39 H39 120.8 . . ?
C46 C5 H5A 119.4 . . ?
C51 C5 C46 121.3(15) . . ?
C51 C5 H5A 119.4 . . ?
C10 C41 C39 121.0(15) . . ?
C10 C41 H41 119.5 . . ?
C39 C41 H41 119.5 . . ?
C16 C21 C52 120.9(15) . . ?
C16 C21 H21 119.5 . . ?
C52 C21 H21 119.5 . . ?
C22 C43 H43 120.5 . . ?
C49 C43 C22 119.0(15) . . ?
C49 C43 H43 120.5 . . ?
C40 C11 H11A 120.9 . . ?
C40 C11 C49 118.2(15) . . ?
C49 C11 H11A 120.9 . . ?
C12 C45 H45 120.3 . . ?
C9 C45 C12 119.4(14) . . ?
C9 C45 H45 120.3 . . ?
C47 C23 H23 120.0 . . ?
C47 C23 C51 120.0(15) . . ?
C51 C23 H23 120.0 . . ?
C30 C47 H47 117.9 . . ?
C23 C47 C30 124.2(15) . . ?
C23 C47 H47 117.9 . . ?
O9 C3 H3A 109.5 . . ?
O9 C3 H3B 109.5 . . ?
O9 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C43 C49 C11 120.3(15) . . ?
C43 C49 H49 119.8 . . ?
C11 C49 H49 119.8 . . ?
C6 C25 H25 121.8 . . ?
C9 C25 C6 116.4(14) . . ?
C9 C25 H25 121.8 . . ?
C5 C51 H51 120.5 . . ?
C23 C51 C5 118.9(15) . . ?
C23 C51 H51 120.5 . . ?
C15 C13 C35 119.3(15) . . ?
C15 C13 H13 120.4 . . ?
C35 C13 H13 120.4 . . ?

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
Dy2 O8 C30 C46 -143(2) . . . . ?
Dy2 O8 C30 C47 38(3) . . . . ?
Dy2 O7 C8 C10 110.2(15) 3_756 . . . ?
Dy2 O7 C8 C14 -66.2(19) 3_756 . . . ?
Dy2 O1 C4 N5 16.9(18) 1_455 . . . ?
Dy2 O1 C4 C36 -163.7(10) 1_455 . . . ?
Dy2 N4 N5 C4 -14.6(14) 1_455 . . . ?
Dy2 N4 C26 C6 6.8(18) 1_455 . . . ?
Dy2 O2 C33 N6 12.8(19) 1_455 . . . ?
Dy2 O2 C33 C48 -165.6(11) 1_455 . . . ?
Dy2 N3 N6 C33 -5.4(15) 1_455 . . . ?
Dy2 N3 C42 C50 15.2(18) 1_455 . . . ?
Dy2 N1 C34 C12 15.5(18) 1_455 . . . ?
Dy2 N1 C34 C37 -167.7(11) 1_455 . . . ?
Dy2 N1 C50 C42 -11.7(17) 1_455 . . . ?
Dy2 N1 C50 C27 167.5(12) 1_455 . . . ?
Dy2 N2 C6 C26 -2.0(17) 1_455 . . . ?
Dy2 N2 C6 C25 -175.8(11) 1_455 . . . ?
Dy2 N2 C12 C34 -13.2(18) 1_455 . . . ?
Dy2 N2 C12 C45 175.6(11) 1_455 . . . ?
Dy1 O3 C24 C18 70.1(17) 3_646 . . . ?
Dy1 O3 C24 C36 -108.5(14) 3_646 . . . ?
Dy1 O6 C1 N11 -23.3(19) . . . . ?
Dy1 O6 C1 C10 157.3(11) . . . . ?
Dy1 O4 C7 C48 141.3(16) . . . . ?
Dy1 O4 C7 C19 -42(3) . . . . ?
Dy1 N10 N12 C20 7.5(15) . . . . ?
Dy1 N10 C32 C35 -18.3(19) . . . . ?
Dy1 N7 C22 C38 -1.9(17) . . . . ?
Dy1 N7 C22 C43 173.2(11) . . . . ?
Dy1 N7 C40 C28 8.6(17) . . . . ?
Dy1 N7 C40 C11 -173.6(12) . . . . ?
Dy1 O5 C20 N12 -9(2) . . . . ?
Dy1 O5 C20 C46 167.6(10) . . . . ?
Dy1 N8 C38 C22 -23.0(17) . . . . ?
Dy1 N8 C38 C29 160.5(12) . . . . ?
Dy1 N8 C35 C32 20.7(17) . . . . ?
Dy1 N8 C35 C13 -161.2(12) . . . . ?
Dy1 N9 C28 C40 -11.2(18) . . . . ?
O8 C30 C46 C20 1(2) . . . . ?
O8 C30 C46 C5 -176.9(14) . . . . ?
O8 C30 C47 C23 177.1(15) . . . . ?
O3 C24 C36 C4 -2(2) . . . . ?
O3 C24 C36 C16 177.4(13) . . . . ?
O7 C8 C10 C1 3(2) . . . . ?
O7 C8 C10 C41 -171.8(14) . . . . ?
O7 C8 C14 C17 172.6(14) . . . . ?
O6 C1 C10 C8 -170.4(15) . . . . ?
O6 C1 C10 C41 4(2) . . . . ?
O1 C4 C36 C16 -14(2) . . . . ?
O1 C4 C36 C24 165.8(13) . . . . ?
N4 N5 C4 O1 -0.2(18) . . . . ?
N4 N5 C4 C36 -179.6(11) . . . . ?
O4 C7 C19 C53 -179.1(14) . . . . ?
N5 N4 C26 C6 -172.5(12) . . . . ?
N5 C4 C36 C16 165.3(13) . . . . ?
N5 C4 C36 C24 -15(2) . . . . ?
N11 C1 C10 C8 10(2) . . . . ?
N11 C1 C10 C41 -175.1(14) . . . . ?
N11 N9 C28 C40 177.3(12) . . . . ?
N3 N6 C33 O2 -4(2) . . . . ?
N3 N6 C33 C48 174.7(13) . . . . ?
N3 C42 C50 N1 -2(2) . . . . ?
N3 C42 C50 C27 178.6(14) . . . . ?
N1 C34 C37 C31 -2(2) . . . . ?
N1 C50 C27 C31 2(2) . . . . ?
C1 N11 N9 Dy1 15.9(13) . . . . ?
C1 N11 N9 C28 -172.0(13) . . . . ?
C1 C10 C41 C39 -176.5(14) . . . . ?
N10 N12 C20 O5 0(2) . . . . ?
N10 N12 C20 C46 -176.4(12) . . . . ?
N10 C32 C35 N8 -2(2) . . . . ?
N10 C32 C35 C13 -179.9(15) . . . . ?
N12 N10 C32 C35 178.7(12) . . . . ?
N12 C20 C46 C30 -17(2) . . . . ?
N12 C20 C46 C5 160.9(14) . . . . ?
N6 N3 C42 C50 -175.8(13) . . . . ?
N7 C22 C38 N8 16(2) . . . . ?
N7 C22 C38 C29 -167.9(14) . . . . ?
N7 C22 C43 C49 1(2) . . . . ?
N7 C40 C11 C49 0(2) . . . . ?
O5 C20 C46 C30 166.4(15) . . . . ?
O5 C20 C46 C5 -16(2) . . . . ?
N2 C6 C26 N4 -3(2) . . . . ?
N2 C6 C25 C9 0(2) . . . . ?
N2 C12 C34 N1 -1(2) . . . . ?
N2 C12 C34 C37 -178.2(14) . . . . ?
N2 C12 C45 C9 1(2) . . . . ?
N8 C38 C29 C15 2(2) . . . . ?
N8 C35 C13 C15 -2(2) . . . . ?
N9 N11 C1 O6 3.4(19) . . . . ?
N9 N11 C1 C10 -177.1(12) . . . . ?
N9 C28 C40 N7 1(2) . . . . ?
N9 C28 C40 C11 -176.5(14) . . . . ?
C6 N2 C12 C34 169.2(14) . . . . ?
C6 N2 C12 C45 -2(2) . . . . ?
C8 C10 C41 C39 -2(2) . . . . ?
C8 C14 C17 C39 0(2) . . . . ?
C10 C8 C14 C17 -4(2) . . . . ?
C12 N2 C6 C26 175.6(13) . . . . ?
C12 N2 C6 C25 2(2) . . . . ?
C12 C34 C37 C31 174.5(15) . . . . ?
C14 C8 C10 C1 179.3(14) . . . . ?
C14 C8 C10 C41 5(2) . . . . ?
C14 C17 C39 C41 3(2) . . . . ?
C18 C24 C36 C4 178.9(13) . . . . ?
C18 C24 C36 C16 -1(2) . . . . ?
C18 C52 C21 C16 0(2) . . . . ?
C20 C46 C5 C51 -179.6(14) . . . . ?
C22 N7 C40 C28 -178.6(13) . . . . ?
C22 N7 C40 C11 -1(2) . . . . ?
C22 C38 C29 C15 -173.8(14) . . . . ?
C22 C43 C49 C11 -2(2) . . . . ?
C24 C18 C52 C21 -2(2) . . . . ?
C26 N4 N5 C4 164.8(13) . . . . ?
C26 C6 C25 C9 -173.8(14) . . . . ?
C28 C40 C11 C49 177.6(14) . . . . ?
C30 C46 C5 C51 -2(2) . . . . ?
C32 N10 N12 C20 171.3(14) . . . . ?
C32 C35 C13 C15 175.8(14) . . . . ?
C34 N1 C50 C42 176.2(13) . . . . ?
C34 N1 C50 C27 -5(2) . . . . ?
C34 C12 C45 C9 -170.1(15) . . . . ?
C36 C16 C21 C52 2(2) . . . . ?
C38 N8 C35 C32 -172.8(13) . . . . ?
C38 N8 C35 C13 5(2) . . . . ?
C38 C22 C43 C49 175.3(15) . . . . ?
C38 C29 C15 C13 1(2) . . . . ?
C40 N7 C22 C38 -174.6(13) . . . . ?
C40 N7 C22 C43 1(2) . . . . ?
C40 C11 C49 C43 1(2) . . . . ?
C42 N3 N6 C33 -174.7(13) . . . . ?
C42 C50 C27 C31 -178.4(14) . . . . ?
C44 C48 C7 O4 177.1(14) . . . . ?
C44 C48 C7 C19 0(2) . . . . ?
C44 C48 C33 O2 14(2) . . . . ?
C44 C48 C33 N6 -164.3(14) . . . . ?
C46 C30 C47 C23 -2(2) . . . . ?
C46 C5 C51 C23 1(2) . . . . ?
C48 C44 C2 C53 -2(2) . . . . ?
C48 C7 C19 C53 -2(2) . . . . ?
C50 N1 C34 C12 -172.4(14) . . . . ?
C50 N1 C34 C37 4(2) . . . . ?
C50 C27 C31 C37 0(2) . . . . ?
C52 C18 C24 O3 -176.0(13) . . . . ?
C52 C18 C24 C36 3(2) . . . . ?
C27 C31 C37 C34 0(2) . . . . ?
C7 C48 C33 O2 -170.0(15) . . . . ?
C7 C48 C33 N6 12(2) . . . . ?
C29 C15 C13 C35 -1(2) . . . . ?
C2 C44 C48 C7 2(2) . . . . ?
C2 C44 C48 C33 178.1(14) . . . . ?
C2 C53 C19 C7 2(2) . . . . ?
C33 C48 C7 O4 1(2) . . . . ?
C33 C48 C7 C19 -175.7(15) . . . . ?
C17 C39 C41 C10 -3(2) . . . . ?
C35 N8 C38 C22 171.1(13) . . . . ?
C35 N8 C38 C29 -5(2) . . . . ?
C19 C53 C2 C44 0(2) . . . . ?
C21 C16 C36 C4 179.1(14) . . . . ?
C21 C16 C36 C24 -1(2) . . . . ?
C43 C22 C38 N8 -159.4(14) . . . . ?
C43 C22 C38 C29 17(2) . . . . ?
C45 C12 C34 N1 169.7(14) . . . . ?
C45 C12 C34 C37 -7(2) . . . . ?
C45 C9 C25 C6 -1(2) . . . . ?
C47 C30 C46 C20 179.8(14) . . . . ?
C47 C30 C46 C5 2(2) . . . . ?
C47 C23 C51 C5 -1(2) . . . . ?
C25 C6 C26 N4 171.0(14) . . . . ?
C25 C9 C45 C12 1(2) . . . . ?
C51 C23 C47 C30 1(2) . . . . ?

_olex2_date_sample_data_collection 2021-12-23
_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 1.061
_oxdiff_exptl_absorpt_empirical_full_min 0.939
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(2)
2 0.15(2)

_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_da12142_auto
_database_code_depnum_ccdc_archive 'CCDC 2210190'
loop_
_audit_author_name
_audit_author_address
'Hui-Zhong Kou'
;Tsinghua University
China
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H46 Dy2 N12 O12, 4(Cl O4), 4(C2 H3 N)'
_chemical_formula_sum            'C60 H58 Cl4 Dy2 N16 O28'
_chemical_formula_weight         1918.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy Cl'
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      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                   12.5478(4)
_cell_length_b                   13.1202(3)
_cell_length_c                   13.2302(4)
_cell_angle_alpha                112.328(3)
_cell_angle_beta                 111.002(3)
_cell_angle_gamma                97.998(2)
_cell_volume                     1782.79(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.2550
_cell_measurement_theta_min      3.8970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17198
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.713
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  22.00   1.00   15.44    --  -10.68 -77.00-180.00   39
  2  ω    -35.00  18.00   1.00   15.44    --  -10.68  77.00 -60.00   53
  3  ω    -24.00  11.00   1.00   15.44    --  -10.68  77.00 -90.00   35
  4  ω    -61.00  39.00   1.00   15.44    --   11.38 -57.00  30.00  100
  5  ω     -4.00  35.00   1.00   15.44    --   11.38 -99.00 -60.00   39
  6  ω    -17.00  81.00   1.00   15.44    --   11.38  57.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0498471000
_diffrn_orient_matrix_UB_12      -0.0140821000
_diffrn_orient_matrix_UB_13      -0.0557604000
_diffrn_orient_matrix_UB_21      -0.0358231000
_diffrn_orient_matrix_UB_22      0.0134389000
_diffrn_orient_matrix_UB_23      0.0311868000
_diffrn_orient_matrix_UB_31      0.0176936000
_diffrn_orient_matrix_UB_32      0.0585076000
_diffrn_orient_matrix_UB_33      0.0111942000
_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                7209
_reflns_number_total             8489
_reflns_odcompleteness_completeness 99.77
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.083
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+1.5412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0877
_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.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C2(H2), C3(H3), C4(H4A), C6(H6C), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 0.29245(2) 0.24557(2) 0.38620(2) 0.01847(6) Uani 1 1 d . . . . .
O1 O 0.6558(2) 0.6625(2) 0.7239(3) 0.0254(6) Uani 1 1 d . . . . .
O2 O 0.8187(2) 0.6198(2) 0.6483(3) 0.0221(6) Uani 1 1 d . . . . .
O3 O 0.3423(2) 0.3898(2) 0.5684(3) 0.0204(6) Uani 1 1 d . . . . .
O4 O 0.8659(3) 0.5034(3) 0.7853(3) 0.0301(7) Uani 1 1 d . . . . .
H4 H 0.8407 0.5543 0.7737 0.045 Uiso 1 1 calc R U . . .
O5 O 0.3645(3) 0.1051(2) 0.2733(3) 0.0275(6) Uani 1 1 d . . . . .
H5A H 0.4304 0.1393 0.2746 0.041 Uiso 1 1 d R U . . .
H5B H 0.3136 0.0690 0.1955 0.041 Uiso 1 1 d R U . . .
O6 O 0.1428(3) 0.1259(3) 0.1792(3) 0.0287(7) Uani 1 1 d . . . . .
H6A H 0.100(6) 0.061(6) 0.145(6) 0.07(2) Uiso 1 1 d . . . . .
H6B H 0.114(5) 0.152(4) 0.143(5) 0.029(15) Uiso 1 1 d . . . . .
N1 N 0.5505(3) 0.8061(3) 0.4696(3) 0.0185(7) Uani 1 1 d . . . . .
N2 N 0.7858(3) 0.9061(3) 0.5576(3) 0.0207(7) Uani 1 1 d . . . . .
N3 N 0.4865(3) 0.6544(3) 0.5389(3) 0.0190(7) Uani 1 1 d . . . . .
N4 N 0.9237(3) 0.7910(3) 0.6307(3) 0.0214(7) Uani 1 1 d . . . . .
N5 N 0.4612(3) 0.5827(3) 0.5849(3) 0.0206(7) Uani 1 1 d . . . . .
H5 H 0.3907 0.5337 0.5527 0.025 Uiso 1 1 calc R U . . .
N6 N 0.9873(3) 0.7228(3) 0.6628(3) 0.0234(7) Uani 1 1 d . . . . .
H6 H 1.0625 0.7369 0.6806 0.028 Uiso 1 1 calc R U . . .
C1 C 0.5824(3) 0.8900(3) 0.4416(4) 0.0188(8) Uani 1 1 d . . . . .
C2 C 0.4992(4) 0.9114(4) 0.3566(4) 0.0254(9) Uani 1 1 d . . . . .
H2 H 0.5240 0.9696 0.3385 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3794(4) 0.8459(4) 0.2988(4) 0.0297(10) Uani 1 1 d . . . . .
H3 H 0.3224 0.8606 0.2428 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3454(4) 0.7582(4) 0.3254(4) 0.0267(9) Uani 1 1 d . . . . .
H4A H 0.2656 0.7110 0.2857 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4322(3) 0.7423(3) 0.4120(4) 0.0201(8) Uani 1 1 d . . . . .
C6 C 0.4015(3) 0.6579(3) 0.4528(4) 0.0207(8) Uani 1 1 d . . . . .
H6C H 0.3231 0.6089 0.4172 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5537(3) 0.5931(3) 0.6842(4) 0.0201(8) Uani 1 1 d . . . . .
C8 C 0.5314(3) 0.5217(3) 0.7415(4) 0.0204(8) Uani 1 1 d . . . . .
C9 C 0.6199(4) 0.5516(4) 0.8580(4) 0.0255(9) Uani 1 1 d . . . . .
H9 H 0.6899 0.6137 0.8947 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6046(4) 0.4899(4) 0.9191(4) 0.0283(9) Uani 1 1 d . . . . .
H10 H 0.6641 0.5092 0.9960 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4981(4) 0.3980(4) 0.8631(4) 0.0279(9) Uani 1 1 d . . . . .
H11 H 0.4858 0.3576 0.9046 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4118(4) 0.3664(3) 0.7487(4) 0.0251(9) Uani 1 1 d . . . . .
H12 H 0.3425 0.3041 0.7135 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4243(3) 0.4254(3) 0.6820(4) 0.0207(8) Uani 1 1 d . . . . .
C14 C 0.7133(4) 0.9545(3) 0.5039(4) 0.0215(8) Uani 1 1 d . . . . .
C15 C 0.7577(4) 1.0577(3) 0.5025(4) 0.0238(9) Uani 1 1 d . . . . .
H15 H 0.7052 1.0905 0.4657 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8804(4) 1.1096(3) 0.5565(4) 0.0256(9) Uani 1 1 d . . . . .
H16 H 0.9118 1.1799 0.5599 0.031 Uiso 1 1 calc R U . . .
C17 C 0.9563(4) 1.0565(3) 0.6056(4) 0.0250(9) Uani 1 1 d . . . . .
H17 H 1.0394 1.0889 0.6399 0.030 Uiso 1 1 calc R U . . .
C18 C 0.9065(3) 0.9542(3) 0.6027(4) 0.0207(8) Uani 1 1 d . . . . .
C19 C 0.9798(3) 0.8865(3) 0.6420(4) 0.0231(9) Uani 1 1 d . . . . .
H19 H 1.0632 0.9119 0.6737 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9246(3) 0.6318(3) 0.6649(4) 0.0206(8) Uani 1 1 d . . . . .
C21 C 0.9867(3) 0.5510(3) 0.6907(4) 0.0219(8) Uani 1 1 d . . . . .
C22 C 1.0770(4) 0.5291(4) 0.6547(4) 0.0273(9) Uani 1 1 d . . . . .
H22 H 1.0985 0.5672 0.6148 0.033 Uiso 1 1 calc R U . . .
C23 C 1.1342(4) 0.4525(4) 0.6770(5) 0.0340(10) Uani 1 1 d . . . . .
H23 H 1.1932 0.4382 0.6516 0.041 Uiso 1 1 calc R U . . .
C24 C 1.1031(4) 0.3966(4) 0.7378(5) 0.0343(11) Uani 1 1 d . . . . .
H24 H 1.1424 0.3455 0.7541 0.041 Uiso 1 1 calc R U . . .
C25 C 1.0145(4) 0.4163(4) 0.7744(4) 0.0308(10) Uani 1 1 d . . . . .
H25 H 0.9950 0.3790 0.8156 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9544(4) 0.4918(3) 0.7497(4) 0.0245(9) Uani 1 1 d . . . . .
Cl02 Cl 0.68713(9) 0.21778(9) 0.29841(11) 0.0310(2) Uani 1 1 d . . . . .
O11 O 0.7609(4) 0.2983(4) 0.4241(4) 0.0674(13) Uani 1 1 d . . . . .
O12 O 0.5975(3) 0.1285(3) 0.2888(4) 0.0496(10) Uani 1 1 d . . . . .
O13 O 0.6306(3) 0.2755(3) 0.2342(4) 0.0549(10) Uani 1 1 d . . . . .
O14 O 0.7606(3) 0.1659(3) 0.2470(4) 0.0440(9) Uani 1 1 d . . . . .
Cl03 Cl 0.98638(11) 0.80473(10) 1.07006(11) 0.0385(3) Uani 1 1 d . . . . .
O7 O 0.9751(4) 0.9211(3) 1.1068(4) 0.0643(12) Uani 1 1 d . . . . .
O8 O 1.0995(4) 0.8088(5) 1.1450(4) 0.0896(18) Uani 1 1 d . . . . .
O9 O 0.9684(4) 0.7598(3) 0.9451(3) 0.0570(10) Uani 1 1 d . . . . .
O10 O 0.8961(3) 0.7373(3) 1.0789(4) 0.0553(10) Uani 1 1 d . . . . .
N7 N 0.7349(4) 0.8656(4) 1.2388(5) 0.0565(13) Uani 1 1 d . . . . .
C27 C 0.6456(8) 0.8688(6) 1.0322(6) 0.085(2) Uani 1 1 d . . . . .
H27A H 0.5615 0.8244 0.9861 0.127 Uiso 1 1 calc R U . . .
H27B H 0.6880 0.8357 0.9872 0.127 Uiso 1 1 calc R U . . .
H27C H 0.6555 0.9477 1.0464 0.127 Uiso 1 1 calc R U . . .
C30 C 0.6934(5) 0.8666(4) 1.1485(6) 0.0495(14) Uani 1 1 d . . . . .
N8 N 1.2676(6) 0.9196(4) 1.0366(5) 0.0719(17) Uani 1 1 d . . . . .
C28 C 1.2683(6) 0.8295(6) 1.0066(6) 0.0627(17) Uani 1 1 d . . . . .
C29 C 1.2627(7) 0.7078(5) 0.9682(6) 0.074(2) Uani 1 1 d . . . . .
H29A H 1.2984 0.6855 0.9134 0.111 Uiso 1 1 calc R U . . .
H29B H 1.1801 0.6596 0.9273 0.111 Uiso 1 1 calc R U . . .
H29C H 1.3058 0.6983 1.0386 0.111 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.407(2) 2_666 ?
Dy1 O2 2.473(3) 2_666 ?
Dy1 O3 2.215(3) . ?
Dy1 O5 2.405(3) . ?
Dy1 O6 2.391(3) . ?
Dy1 N1 2.577(3) 2_666 ?
Dy1 N2 2.564(3) 2_666 ?
Dy1 N3 2.535(3) 2_666 ?
Dy1 N4 2.600(3) 2_666 ?
O1 Dy1 2.407(2) 2_666 ?
O1 C7 1.256(4) . ?
O2 Dy1 2.473(3) 2_666 ?
O2 C20 1.243(4) . ?
O3 C13 1.327(5) . ?
O4 H4 0.8200 . ?
O4 C26 1.359(5) . ?
O5 H5A 0.8760 . ?
O5 H5B 0.8752 . ?
O6 H6A 0.79(6) . ?
O6 H6B 0.72(5) . ?
N1 Dy1 2.577(3) 2_666 ?
N1 C1 1.343(4) . ?
N1 C5 1.358(5) . ?
N2 Dy1 2.564(3) 2_666 ?
N2 C14 1.333(5) . ?
N2 C18 1.360(5) . ?
N3 Dy1 2.535(3) 2_666 ?
N3 N5 1.359(4) . ?
N3 C6 1.273(5) . ?
N4 Dy1 2.600(3) 2_666 ?
N4 N6 1.365(4) . ?
N4 C19 1.274(5) . ?
N5 H5 0.8600 . ?
N5 C7 1.349(5) . ?
N6 H6 0.8600 . ?
N6 C20 1.351(5) . ?
C1 C2 1.383(5) . ?
C1 C14 1.486(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.376(6) . ?
C5 C6 1.466(5) . ?
C6 H6C 0.9300 . ?
C7 C8 1.465(5) . ?
C8 C9 1.398(6) . ?
C8 C13 1.426(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.409(5) . ?
C14 C15 1.399(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(5) . ?
C18 C19 1.463(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.470(5) . ?
C21 C22 1.402(5) . ?
C21 C26 1.406(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(6) . ?
Cl02 O11 1.424(4) . ?
Cl02 O12 1.439(3) . ?
Cl02 O13 1.416(3) . ?
Cl02 O14 1.431(3) . ?
Cl03 O7 1.461(4) . ?
Cl03 O8 1.389(4) . ?
Cl03 O9 1.444(4) . ?
Cl03 O10 1.405(4) . ?
N7 C30 1.126(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C30 1.450(9) . ?
N8 C28 1.097(8) . ?
C28 C29 1.463(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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 64.86(9) 2_666 2_666 ?
O1 Dy1 N1 121.61(9) 2_666 2_666 ?
O1 Dy1 N2 162.97(10) 2_666 2_666 ?
O1 Dy1 N3 62.19(10) 2_666 2_666 ?
O1 Dy1 N4 119.12(10) 2_666 2_666 ?
O2 Dy1 N1 150.62(10) 2_666 2_666 ?
O2 Dy1 N2 120.96(9) 2_666 2_666 ?
O2 Dy1 N3 107.83(9) 2_666 2_666 ?
O2 Dy1 N4 60.96(9) 2_666 2_666 ?
O3 Dy1 O1 105.09(9) . 2_666 ?
O3 Dy1 O2 73.00(9) . 2_666 ?
O3 Dy1 O5 143.54(10) . . ?
O3 Dy1 O6 147.61(11) . . ?
O3 Dy1 N1 77.78(10) . 2_666 ?
O3 Dy1 N2 91.91(10) . 2_666 ?
O3 Dy1 N3 77.34(10) . 2_666 ?
O3 Dy1 N4 83.97(10) . 2_666 ?
O5 Dy1 O1 79.68(9) . 2_666 ?
O5 Dy1 O2 136.73(9) . 2_666 ?
O5 Dy1 N1 69.62(10) . 2_666 ?
O5 Dy1 N2 87.25(10) . 2_666 ?
O5 Dy1 N3 73.26(10) . 2_666 ?
O5 Dy1 N4 126.00(10) . 2_666 ?
O6 Dy1 O1 76.18(11) . 2_666 ?
O6 Dy1 O2 78.85(11) . 2_666 ?
O6 Dy1 O5 68.84(11) . . ?
O6 Dy1 N1 129.96(11) . 2_666 ?
O6 Dy1 N2 89.00(11) . 2_666 ?
O6 Dy1 N3 127.48(11) . 2_666 ?
O6 Dy1 N4 68.33(11) . 2_666 ?
N1 Dy1 N4 119.17(9) 2_666 2_666 ?
N2 Dy1 N1 62.37(10) 2_666 2_666 ?
N2 Dy1 N4 60.87(10) 2_666 2_666 ?
N3 Dy1 N1 61.91(9) 2_666 2_666 ?
N3 Dy1 N2 124.27(10) 2_666 2_666 ?
N3 Dy1 N4 160.61(11) 2_666 2_666 ?
C7 O1 Dy1 123.8(3) . 2_666 ?
C20 O2 Dy1 125.0(2) . 2_666 ?
C13 O3 Dy1 135.7(2) . . ?
C26 O4 H4 109.5 . . ?
Dy1 O5 H5A 111.0 . . ?
Dy1 O5 H5B 110.4 . . ?
H5A O5 H5B 103.2 . . ?
Dy1 O6 H6A 132(5) . . ?
Dy1 O6 H6B 120(4) . . ?
H6A O6 H6B 104(6) . . ?
C1 N1 Dy1 122.0(2) . 2_666 ?
C1 N1 C5 117.6(3) . . ?
C5 N1 Dy1 120.2(2) . 2_666 ?
C14 N2 Dy1 121.6(2) . 2_666 ?
C14 N2 C18 117.8(3) . . ?
C18 N2 Dy1 119.5(2) . 2_666 ?
N5 N3 Dy1 116.4(2) . 2_666 ?
C6 N3 Dy1 123.6(2) . 2_666 ?
C6 N3 N5 119.5(3) . . ?
N6 N4 Dy1 117.4(2) . 2_666 ?
C19 N4 Dy1 120.6(3) . 2_666 ?
C19 N4 N6 119.2(3) . . ?
N3 N5 H5 122.1 . . ?
C7 N5 N3 115.7(3) . . ?
C7 N5 H5 122.1 . . ?
N4 N6 H6 122.1 . . ?
C20 N6 N4 115.8(3) . . ?
C20 N6 H6 122.1 . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 C14 115.5(3) . . ?
C2 C1 C14 122.4(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 C6 115.2(3) . . ?
C4 C5 C6 121.6(3) . . ?
N3 C6 C5 117.3(3) . . ?
N3 C6 H6C 121.3 . . ?
C5 C6 H6C 121.3 . . ?
O1 C7 N5 119.2(3) . . ?
O1 C7 C8 122.3(4) . . ?
N5 C7 C8 118.6(3) . . ?
C9 C8 C7 117.2(3) . . ?
C9 C8 C13 120.8(3) . . ?
C13 C8 C7 122.0(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.1(4) . . ?
C13 C12 H12 119.0 . . ?
O3 C13 C8 122.4(3) . . ?
O3 C13 C12 121.2(3) . . ?
C12 C13 C8 116.4(4) . . ?
N2 C14 C1 115.8(3) . . ?
N2 C14 C15 122.3(4) . . ?
C15 C14 C1 121.9(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
N2 C18 C17 122.6(4) . . ?
N2 C18 C19 115.1(3) . . ?
C17 C18 C19 122.1(3) . . ?
N4 C19 C18 116.7(3) . . ?
N4 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
O2 C20 N6 120.1(3) . . ?
O2 C20 C21 121.9(3) . . ?
N6 C20 C21 118.0(3) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 C26 118.6(4) . . ?
C26 C21 C20 120.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
O4 C26 C21 123.8(4) . . ?
O4 C26 C25 116.5(3) . . ?
C25 C26 C21 119.7(4) . . ?
O11 Cl02 O12 109.1(2) . . ?
O11 Cl02 O14 109.0(2) . . ?
O13 Cl02 O11 110.2(3) . . ?
O13 Cl02 O12 109.9(2) . . ?
O13 Cl02 O14 109.4(2) . . ?
O14 Cl02 O12 109.2(2) . . ?
O8 Cl03 O7 110.8(3) . . ?
O8 Cl03 O9 110.3(3) . . ?
O8 Cl03 O10 110.5(2) . . ?
O9 Cl03 O7 106.9(2) . . ?
O10 Cl03 O7 107.3(2) . . ?
O10 Cl03 O9 111.1(3) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
N7 C30 C27 177.2(7) . . ?
N8 C28 C29 176.4(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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 C7 N5 -11.5(5) 2_666 . . . ?
Dy1 O1 C7 C8 167.9(3) 2_666 . . . ?
Dy1 O2 C20 N6 -1.1(5) 2_666 . . . ?
Dy1 O2 C20 C21 177.0(3) 2_666 . . . ?
Dy1 O3 C13 C8 102.3(4) . . . . ?
Dy1 O3 C13 C12 -75.3(4) . . . . ?
Dy1 N1 C1 C2 174.6(3) 2_666 . . . ?
Dy1 N1 C1 C14 -2.7(4) 2_666 . . . ?
Dy1 N1 C5 C4 -173.8(3) 2_666 . . . ?
Dy1 N1 C5 C6 9.0(4) 2_666 . . . ?
Dy1 N2 C14 C1 -19.8(5) 2_666 . . . ?
Dy1 N2 C14 C15 162.2(3) 2_666 . . . ?
Dy1 N2 C18 C17 -161.7(3) 2_666 . . . ?
Dy1 N2 C18 C19 21.5(5) 2_666 . . . ?
Dy1 N3 N5 C7 14.5(4) 2_666 . . . ?
Dy1 N3 C6 C5 -12.3(5) 2_666 . . . ?
Dy1 N4 N6 C20 9.5(4) 2_666 . . . ?
Dy1 N4 C19 C18 -20.9(5) 2_666 . . . ?
O1 C7 C8 C9 14.3(6) . . . . ?
O1 C7 C8 C13 -165.7(4) . . . . ?
O2 C20 C21 C22 150.1(4) . . . . ?
O2 C20 C21 C26 -28.4(6) . . . . ?
N1 C1 C2 C3 0.6(6) . . . . ?
N1 C1 C14 N2 14.4(5) . . . . ?
N1 C1 C14 C15 -167.6(4) . . . . ?
N1 C5 C6 N3 1.7(5) . . . . ?
N2 C14 C15 C16 1.3(6) . . . . ?
N2 C18 C19 N4 -0.3(5) . . . . ?
N3 N5 C7 O1 -3.1(5) . . . . ?
N3 N5 C7 C8 177.5(3) . . . . ?
N4 N6 C20 O2 -5.9(5) . . . . ?
N4 N6 C20 C21 175.9(3) . . . . ?
N5 N3 C6 C5 176.0(3) . . . . ?
N5 C7 C8 C9 -166.3(4) . . . . ?
N5 C7 C8 C13 13.7(5) . . . . ?
N6 N4 C19 C18 178.2(3) . . . . ?
N6 C20 C21 C22 -31.7(6) . . . . ?
N6 C20 C21 C26 149.8(4) . . . . ?
C1 N1 C5 C4 1.6(6) . . . . ?
C1 N1 C5 C6 -175.6(3) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C1 C14 C15 C16 -176.6(4) . . . . ?
C2 C1 C14 N2 -162.9(4) . . . . ?
C2 C1 C14 C15 15.1(6) . . . . ?
C2 C3 C4 C5 2.2(6) . . . . ?
C3 C4 C5 N1 -2.3(6) . . . . ?
C3 C4 C5 C6 174.7(4) . . . . ?
C4 C5 C6 N3 -175.5(4) . . . . ?
C5 N1 C1 C2 -0.7(6) . . . . ?
C5 N1 C1 C14 -178.0(3) . . . . ?
C6 N3 N5 C7 -173.2(4) . . . . ?
C7 C8 C9 C10 178.8(4) . . . . ?
C7 C8 C13 O3 4.6(6) . . . . ?
C7 C8 C13 C12 -177.7(3) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C9 C8 C13 O3 -175.4(4) . . . . ?
C9 C8 C13 C12 2.3(5) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
C11 C12 C13 O3 176.5(4) . . . . ?
C11 C12 C13 C8 -1.2(6) . . . . ?
C13 C8 C9 C10 -1.3(6) . . . . ?
C14 N2 C18 C17 6.6(6) . . . . ?
C14 N2 C18 C19 -170.3(3) . . . . ?
C14 C1 C2 C3 177.8(4) . . . . ?
C14 C15 C16 C17 2.9(6) . . . . ?
C15 C16 C17 C18 -2.2(6) . . . . ?
C16 C17 C18 N2 -2.6(6) . . . . ?
C16 C17 C18 C19 174.0(4) . . . . ?
C17 C18 C19 N4 -177.2(4) . . . . ?
C18 N2 C14 C1 172.1(3) . . . . ?
C18 N2 C14 C15 -5.9(6) . . . . ?
C19 N4 N6 C20 171.0(4) . . . . ?
C20 C21 C22 C23 -179.1(4) . . . . ?
C20 C21 C26 O4 0.6(6) . . . . ?
C20 C21 C26 C25 -179.5(4) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C21 C26 O4 -177.9(4) . . . . ?
C22 C21 C26 C25 2.0(6) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 O4 178.0(4) . . . . ?
C24 C25 C26 C21 -2.0(7) . . . . ?
C26 C21 C22 C23 -0.6(6) . . . . ?

_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 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# 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_damix_auto
_database_code_depnum_ccdc_archive 'CCDC 2210189'
loop_
_audit_author_name
_audit_author_address
'Hui-Zhong Kou'
;Tsinghua University
China
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H48 Dy2 N14 O10, 4(Cl O4), 2(H2 O), 2(C2 H3 N)'
_chemical_formula_sum            'C60 H58 Cl4 Dy2 N16 O28'
_chemical_formula_weight         1918.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy Cl'
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      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                   11.8821(3)
_cell_length_b                   12.2416(3)
_cell_length_c                   12.9637(3)
_cell_angle_alpha                93.377(2)
_cell_angle_beta                 95.040(2)
_cell_angle_gamma                111.951(2)
_cell_volume                     1733.57(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1930
_cell_measurement_theta_min      3.8010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.439
_diffrn_reflns_theta_min         3.464
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  62.00   1.00   10.35    --  -10.68  57.00  90.00  101
  2  ω    -35.00  59.00   1.00   10.35    --  -10.68  38.00-150.00   94
  3  ω    -14.00  27.00   1.00   10.35    --  -10.68 -99.00-150.00   41
  4  ω    -43.00  15.00   1.00   10.35    --  -10.68  77.00 -30.00   58
  5  ω     24.00  49.00   1.00   10.35    --   11.22  38.00-180.00   25
  6  ω     -9.00  16.00   1.00   10.35    --   11.22  38.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0620349000
_diffrn_orient_matrix_UB_12      0.0096341000
_diffrn_orient_matrix_UB_13      0.0152919000
_diffrn_orient_matrix_UB_21      -0.0183661000
_diffrn_orient_matrix_UB_22      -0.0420007000
_diffrn_orient_matrix_UB_23      0.0368177000
_diffrn_orient_matrix_UB_31      -0.0039848000
_diffrn_orient_matrix_UB_32      -0.0456575000
_diffrn_orient_matrix_UB_33      -0.0381787000
_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                7390
_reflns_number_total             8143
_reflns_odcompleteness_completeness 99.79
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.096
_refine_diff_density_min         -3.532
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     2446
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+16.7928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1-O13 = Cl1-O11 = Cl1-O10 = Cl1-O12
 1.44 with sigma of 0.01
 O13-O11 = O13-O10 = O13-O12 = O11-O10 = O11-O12 = O10-O12
 2.35 with sigma of 0.02
3. Rigid bond restraints
 O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim Cl1 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim Cl2 \\sim O6
\\sim O7 \\sim O8 \\sim O9 \\sim N8 \\sim C29 \\sim C30 \\sim N7 \\sim C27
\\sim C28 \\sim C29 \\sim C30: within 7.2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 7.2A
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O2W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O1WA)=Sof(O2WA)=1-FVAR(1)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=Sof(O2W)=Sof(H2WA)=Sof(H2WB)=FVAR(1)
6.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
6.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C2(H2), C3(H3), C4(H4A), C6(H6A), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C28(H28A,H28B,H28C)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.38085(2) 0.25195(2) 0.33646(2) 0.01207(9) Uani 1 1 d . . . . .
O1 O 0.5770(4) 0.3285(4) 0.4443(3) 0.0182(8) Uani 1 1 d . . . . .
O2 O 0.5516(4) 0.3859(4) 0.2534(3) 0.0169(8) Uani 1 1 d . . . . .
O3 O 0.6659(4) 0.5935(3) 0.6865(3) 0.0142(8) Uani 1 1 d . . . . .
O4 O 0.7932(4) 0.4977(4) 0.2793(3) 0.0216(9) Uani 1 1 d . . . . .
H4 H 0.7261 0.4537 0.2971 0.032 Uiso 1 1 calc R U . . .
N1 N 0.1769(4) 0.1976(4) 0.4210(4) 0.0136(9) Uani 1 1 d . . . . .
N2 N 0.1798(4) 0.1101(4) 0.2292(4) 0.0149(9) Uani 1 1 d . . . . .
N3 N 0.3902(4) 0.3387(4) 0.5218(4) 0.0145(9) Uani 1 1 d . . . . .
N4 N 0.3688(4) 0.2309(4) 0.1359(4) 0.0147(9) Uani 1 1 d . . . . .
N5 N 0.5030(4) 0.4036(4) 0.5718(4) 0.0145(9) Uani 1 1 d . . . . .
H5 H 0.5139 0.4504 0.6291 0.017 Uiso 1 1 calc R U . . .
N6 N 0.4686(4) 0.3004(4) 0.0918(4) 0.0155(10) Uani 1 1 d . . . . .
H6 H 0.4731 0.2928 0.0245 0.019 Uiso 1 1 calc R U . . .
C1 C 0.0710(6) 0.1178(6) 0.3742(5) 0.0219(8) Uani 1 1 d . U . . .
C2 C -0.0394(6) 0.0942(6) 0.4165(5) 0.0263(8) Uani 1 1 d . U . . .
H2 H -0.1138 0.0381 0.3810 0.032 Uiso 1 1 calc R U . . .
C3 C -0.0381(6) 0.1538(6) 0.5106(5) 0.0260(8) Uani 1 1 d . U . . .
H3 H -0.1117 0.1393 0.5408 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0716(6) 0.2348(6) 0.5603(5) 0.0238(8) Uani 1 1 d . U . . .
H4A H 0.0746 0.2769 0.6252 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1769(6) 0.2537(5) 0.5141(5) 0.0205(7) Uani 1 1 d . U . . .
C6 C 0.2963(6) 0.3325(5) 0.5660(5) 0.0208(7) Uani 1 1 d . U . . .
H6A H 0.3040 0.3775 0.6303 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5971(6) 0.3922(6) 0.5282(5) 0.0220(6) Uani 1 1 d . U . . .
C8 C 0.7204(6) 0.4554(5) 0.5834(5) 0.0211(7) Uani 1 1 d . U . . .
C9 C 0.8125(6) 0.4169(6) 0.5567(5) 0.0226(7) Uani 1 1 d . U . . .
H9 H 0.7936 0.3540 0.5034 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9298(6) 0.4689(6) 0.6065(5) 0.0219(7) Uani 1 1 d . U . . .
H10 H 0.9907 0.4404 0.5893 0.026 Uiso 1 1 calc R U . . .
C11 C 0.9583(6) 0.5637(5) 0.6823(5) 0.0203(9) Uani 1 1 d . U . . .
H11 H 1.0393 0.6001 0.7166 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8706(6) 0.6055(5) 0.7083(5) 0.0187(8) Uani 1 1 d . U . . .
H12 H 0.8924 0.6712 0.7593 0.022 Uiso 1 1 calc R U . . .
C13 C 0.7493(6) 0.5525(5) 0.6605(5) 0.0193(7) Uani 1 1 d . U . . .
C14 C 0.0770(6) 0.0590(5) 0.2727(5) 0.0209(7) Uani 1 1 d . U . . .
C15 C -0.0195(6) -0.0413(6) 0.2236(5) 0.0232(8) Uani 1 1 d . U . . .
H15 H -0.0920 -0.0757 0.2555 0.028 Uiso 1 1 calc R U . . .
C16 C -0.0079(6) -0.0894(6) 0.1283(5) 0.0235(8) Uani 1 1 d . U . . .
H16 H -0.0699 -0.1608 0.0962 0.028 Uiso 1 1 calc R U . . .
C17 C 0.0945(6) -0.0331(6) 0.0795(5) 0.0230(7) Uani 1 1 d . U . . .
H17 H 0.1023 -0.0627 0.0122 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1861(6) 0.0683(6) 0.1320(5) 0.0224(7) Uani 1 1 d . U . . .
C19 C 0.2909(6) 0.1398(6) 0.0816(5) 0.0232(7) Uani 1 1 d . U . . .
H19 H 0.3002 0.1193 0.0119 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5591(6) 0.3810(6) 0.1576(5) 0.0226(6) Uani 1 1 d . U . . .
C21 C 0.6666(6) 0.4585(6) 0.1134(5) 0.0233(7) Uani 1 1 d . U . . .
C22 C 0.6596(6) 0.4819(6) 0.0082(5) 0.0254(8) Uani 1 1 d . U . . .
H22 H 0.5836 0.4488 -0.0348 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7635(7) 0.5532(6) -0.0326(6) 0.0275(9) Uani 1 1 d . U . . .
H23 H 0.7582 0.5704 -0.1030 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8751(7) 0.5994(6) 0.0297(6) 0.0283(9) Uani 1 1 d . U . . .
H24 H 0.9467 0.6453 0.0008 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8829(6) 0.5792(6) 0.1329(5) 0.0255(7) Uani 1 1 d . U . . .
H25 H 0.9596 0.6123 0.1749 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7789(6) 0.5104(6) 0.1766(5) 0.0230(7) Uani 1 1 d . U . . .
Cl1 Cl 0.77278(17) 0.17472(14) 0.13485(14) 0.0315(3) Uani 1 1 d D U . . .
O10 O 0.7254(6) 0.0494(4) 0.1368(5) 0.0468(11) Uani 1 1 d D U . . .
O11 O 0.7061(6) 0.1931(6) 0.0414(5) 0.0560(12) Uani 1 1 d D U . . .
O12 O 0.8991(5) 0.2193(6) 0.1299(5) 0.0598(13) Uani 1 1 d D U . . .
O13 O 0.7368(5) 0.2303(5) 0.2189(4) 0.0369(9) Uani 1 1 d D U . . .
Cl2 Cl 0.61145(16) 0.75212(13) 0.19204(12) 0.0268(3) Uani 1 1 d . U . . .
O6 O 0.5416(5) 0.6325(4) 0.2107(4) 0.0266(8) Uani 1 1 d . U . . .
O7 O 0.5405(4) 0.7915(4) 0.1180(4) 0.0232(8) Uani 1 1 d . U . . .
O8 O 0.7179(5) 0.7537(5) 0.1427(5) 0.0404(10) Uani 1 1 d . U . . .
O9 O 0.6557(6) 0.8296(5) 0.2835(4) 0.0434(11) Uani 1 1 d . U . . .
N8 N 0.2284(8) 0.8544(7) 0.3019(6) 0.0510(16) Uani 1 1 d . U . . .
C29 C 0.2342(8) 0.7822(6) 0.2467(6) 0.0345(13) Uani 1 1 d . U . . .
C30 C 0.2412(7) 0.6891(6) 0.1785(6) 0.0331(12) Uani 1 1 d . U . . .
H30A H 0.2163 0.6984 0.1065 0.050 Uiso 1 1 calc R U . . .
H30B H 0.1867 0.6125 0.1974 0.050 Uiso 1 1 calc R U . . .
H30C H 0.3253 0.6928 0.1850 0.050 Uiso 1 1 calc R U . . .
N7 N 0.3520(5) 0.0892(5) 0.4452(5) 0.0252(6) Uani 1 1 d . U . . .
C27 C 0.3561(7) 0.0312(6) 0.5139(6) 0.0294(7) Uani 1 1 d . U . . .
C28 C 0.3600(8) -0.0521(8) 0.5907(7) 0.0415(13) Uani 1 1 d . U . . .
H28A H 0.4381 -0.0190 0.6355 0.062 Uiso 1 1 calc R U . . .
H28B H 0.3515 -0.1277 0.5542 0.062 Uiso 1 1 calc R U . . .
H28C H 0.2928 -0.0649 0.6333 0.062 Uiso 1 1 calc R U . . .
O1W O 0.4948(9) 0.1385(9) 0.2729(7) 0.021(2) Uani 0.68(3) 1 d . . P A 1
H1WA H 0.4553 0.0932 0.2187 0.026 Uiso 0.68(3) 1 d R U P A 1
H1WB H 0.5652 0.1823 0.2590 0.026 Uiso 0.68(3) 1 d R U P A 1
O2W O 0.4327(16) -0.0314(16) 0.1176(12) 0.049(4) Uani 0.68(3) 1 d . U P A 1
H2WA H 0.3771 -0.0713 0.0689 0.059 Uiso 0.68(3) 1 d R U P A 1
H2WB H 0.4748 -0.0722 0.1333 0.059 Uiso 0.68(3) 1 d R U P A 1
O1WA O 0.430(4) 0.092(3) 0.2781(14) 0.046(11) Uani 0.32(3) 1 d . . P A 2
O2WA O 0.468(2) 0.022(3) 0.0932(18) 0.035(6) Uani 0.32(3) 1 d . . P A 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 O1 2.430(4) . ?
Dy1 O2 2.464(4) . ?
Dy1 O3 2.190(4) 2_666 ?
Dy1 N1 2.619(5) . ?
Dy1 N2 2.586(5) . ?
Dy1 N3 2.545(5) . ?
Dy1 N4 2.584(5) . ?
Dy1 N7 2.445(6) . ?
Dy1 O1W 2.431(8) . ?
Dy1 O1WA 2.34(2) . ?
O1 C7 1.250(8) . ?
O2 C20 1.252(8) . ?
O3 Dy1 2.190(4) 2_666 ?
O3 C13 1.326(7) . ?
O4 H4 0.8400 . ?
O4 C26 1.352(8) . ?
N1 C1 1.335(8) . ?
N1 C5 1.354(8) . ?
N2 C14 1.338(8) . ?
N2 C18 1.351(8) . ?
N3 N5 1.355(7) . ?
N3 C6 1.278(8) . ?
N4 N6 1.371(6) . ?
N4 C19 1.271(8) . ?
N5 H5 0.8800 . ?
N5 C7 1.345(8) . ?
N6 H6 0.8800 . ?
N6 C20 1.343(8) . ?
C1 C2 1.402(9) . ?
C1 C14 1.483(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(9) . ?
C4 H4A 0.9500 . ?
C4 C5 1.382(9) . ?
C5 C6 1.459(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.469(9) . ?
C8 C9 1.404(9) . ?
C8 C13 1.423(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(9) . ?
C14 C15 1.397(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(9) . ?
C18 C19 1.463(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.465(9) . ?
C21 C22 1.411(9) . ?
C21 C26 1.403(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(9) . ?
Cl1 O10 1.426(5) . ?
Cl1 O11 1.464(6) . ?
Cl1 O12 1.402(6) . ?
Cl1 O13 1.430(5) . ?
Cl2 O6 1.435(5) . ?
Cl2 O7 1.442(5) . ?
Cl2 O8 1.461(6) . ?
Cl2 O9 1.403(6) . ?
N8 C29 1.131(11) . ?
C29 C30 1.432(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N7 C27 1.180(9) . ?
C27 C28 1.476(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?

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 65.16(14) . . ?
O1 Dy1 N1 120.62(14) . . ?
O1 Dy1 N2 162.44(15) . . ?
O1 Dy1 N3 61.78(14) . . ?
O1 Dy1 N4 120.86(14) . . ?
O1 Dy1 N7 80.30(17) . . ?
O1 Dy1 O1W 74.3(2) . . ?
O2 Dy1 N1 153.41(14) . . ?
O2 Dy1 N2 121.94(14) . . ?
O2 Dy1 N3 109.35(14) . . ?
O2 Dy1 N4 61.31(14) . . ?
O3 Dy1 O1 105.27(14) 2_666 . ?
O3 Dy1 O2 75.53(14) 2_666 . ?
O3 Dy1 N1 78.01(14) 2_666 . ?
O3 Dy1 N2 92.26(15) 2_666 . ?
O3 Dy1 N3 77.09(15) 2_666 . ?
O3 Dy1 N4 84.26(15) 2_666 . ?
O3 Dy1 N7 143.41(17) 2_666 . ?
O3 Dy1 O1W 144.2(3) 2_666 . ?
O3 Dy1 O1WA 153.3(5) 2_666 . ?
N2 Dy1 N1 61.36(15) . . ?
N3 Dy1 N1 61.59(15) . . ?
N3 Dy1 N2 122.95(15) . . ?
N3 Dy1 N4 160.94(16) . . ?
N4 Dy1 N1 118.46(15) . . ?
N4 Dy1 N2 61.09(15) . . ?
N7 Dy1 O2 135.61(17) . . ?
N7 Dy1 N1 68.67(17) . . ?
N7 Dy1 N2 84.98(17) . . ?
N7 Dy1 N3 74.10(17) . . ?
N7 Dy1 N4 124.59(17) . . ?
O1W Dy1 O2 72.0(3) . . ?
O1W Dy1 N1 134.1(3) . . ?
O1W Dy1 N2 92.2(2) . . ?
O1W Dy1 N3 128.1(2) . . ?
O1W Dy1 N4 67.1(2) . . ?
O1W Dy1 N7 72.4(3) . . ?
O1WA Dy1 O1 87.4(10) . . ?
O1WA Dy1 O2 89.3(12) . . ?
O1WA Dy1 N1 116.0(12) . . ?
O1WA Dy1 N2 77.1(11) . . ?
O1WA Dy1 N3 129.2(5) . . ?
O1WA Dy1 N4 69.2(5) . . ?
O1WA Dy1 N7 60.9(8) . . ?
C7 O1 Dy1 123.3(4) . . ?
C20 O2 Dy1 124.7(4) . . ?
C13 O3 Dy1 138.2(4) . 2_666 ?
C26 O4 H4 109.5 . . ?
C1 N1 Dy1 122.3(4) . . ?
C1 N1 C5 118.1(5) . . ?
C5 N1 Dy1 119.6(4) . . ?
C14 N2 Dy1 122.2(4) . . ?
C14 N2 C18 118.6(5) . . ?
C18 N2 Dy1 117.8(4) . . ?
N5 N3 Dy1 116.6(3) . . ?
C6 N3 Dy1 124.1(4) . . ?
C6 N3 N5 119.1(5) . . ?
N6 N4 Dy1 117.6(3) . . ?
C19 N4 Dy1 121.2(4) . . ?
C19 N4 N6 118.5(5) . . ?
N3 N5 H5 122.1 . . ?
C7 N5 N3 115.8(5) . . ?
C7 N5 H5 122.1 . . ?
N4 N6 H6 122.1 . . ?
C20 N6 N4 115.9(5) . . ?
C20 N6 H6 122.1 . . ?
N1 C1 C2 122.2(6) . . ?
N1 C1 C14 115.6(5) . . ?
C2 C1 C14 122.2(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 122.8(6) . . ?
N1 C5 C6 115.9(5) . . ?
C4 C5 C6 121.3(6) . . ?
N3 C6 C5 117.6(6) . . ?
N3 C6 H6A 121.2 . . ?
C5 C6 H6A 121.2 . . ?
O1 C7 N5 119.5(6) . . ?
O1 C7 C8 122.9(6) . . ?
N5 C7 C8 117.6(5) . . ?
C9 C8 C7 117.2(6) . . ?
C9 C8 C13 119.7(6) . . ?
C13 C8 C7 123.1(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(6) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(6) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(6) . . ?
C13 C12 H12 119.4 . . ?
O3 C13 C8 121.8(6) . . ?
O3 C13 C12 120.4(5) . . ?
C12 C13 C8 117.8(6) . . ?
N2 C14 C1 115.7(5) . . ?
N2 C14 C15 121.8(6) . . ?
C15 C14 C1 122.5(6) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 121.0 . . ?
C16 C17 C18 118.1(6) . . ?
C18 C17 H17 121.0 . . ?
N2 C18 C17 122.4(6) . . ?
N2 C18 C19 116.1(6) . . ?
C17 C18 C19 121.4(6) . . ?
N4 C19 C18 116.5(6) . . ?
N4 C19 H19 121.8 . . ?
C18 C19 H19 121.8 . . ?
O2 C20 N6 120.2(6) . . ?
O2 C20 C21 122.2(6) . . ?
N6 C20 C21 117.6(6) . . ?
C22 C21 C20 121.3(6) . . ?
C26 C21 C20 119.4(6) . . ?
C26 C21 C22 119.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(7) . . ?
C26 C25 H25 119.7 . . ?
O4 C26 C21 123.5(6) . . ?
O4 C26 C25 117.2(6) . . ?
C25 C26 C21 119.4(6) . . ?
O10 Cl1 O11 104.0(4) . . ?
O10 Cl1 O13 110.8(3) . . ?
O12 Cl1 O10 111.2(4) . . ?
O12 Cl1 O11 111.7(4) . . ?
O12 Cl1 O13 113.9(4) . . ?
O13 Cl1 O11 104.6(4) . . ?
O6 Cl2 O7 109.6(3) . . ?
O6 Cl2 O8 108.4(3) . . ?
O7 Cl2 O8 106.2(3) . . ?
O9 Cl2 O6 113.1(3) . . ?
O9 Cl2 O7 112.3(3) . . ?
O9 Cl2 O8 106.9(4) . . ?
N8 C29 C30 178.7(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 N7 Dy1 164.7(5) . . ?
N7 C27 C28 173.6(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Dy1 O1W H1WA 110.2 . . ?
Dy1 O1W H1WB 112.6 . . ?
H1WA O1W H1WB 109.0 . . ?
H2WA O2W H2WB 107.8 . . ?

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 C7 N5 12.0(8) . . . . ?
Dy1 O1 C7 C8 -168.7(4) . . . . ?
Dy1 O2 C20 N6 1.6(8) . . . . ?
Dy1 O2 C20 C21 -176.2(4) . . . . ?
Dy1 O3 C13 C8 -106.8(6) 2_666 . . . ?
Dy1 O3 C13 C12 72.6(8) 2_666 . . . ?
Dy1 N1 C1 C2 -176.0(5) . . . . ?
Dy1 N1 C1 C14 2.0(7) . . . . ?
Dy1 N1 C5 C4 176.0(5) . . . . ?
Dy1 N1 C5 C6 -6.6(7) . . . . ?
Dy1 N2 C14 C1 20.7(7) . . . . ?
Dy1 N2 C14 C15 -161.2(5) . . . . ?
Dy1 N2 C18 C17 160.2(5) . . . . ?
Dy1 N2 C18 C19 -23.6(7) . . . . ?
Dy1 N3 N5 C7 -15.1(6) . . . . ?
Dy1 N3 C6 C5 11.2(8) . . . . ?
Dy1 N4 N6 C20 -5.9(7) . . . . ?
Dy1 N4 C19 C18 19.1(8) . . . . ?
O1 C7 C8 C9 -18.1(9) . . . . ?
O1 C7 C8 C13 161.4(6) . . . . ?
O2 C20 C21 C22 -158.1(6) . . . . ?
O2 C20 C21 C26 22.0(10) . . . . ?
N1 C1 C2 C3 -1.2(10) . . . . ?
N1 C1 C14 N2 -14.3(8) . . . . ?
N1 C1 C14 C15 167.6(6) . . . . ?
N1 C5 C6 N3 -2.5(8) . . . . ?
N2 C14 C15 C16 0.6(10) . . . . ?
N2 C18 C19 N4 3.4(9) . . . . ?
N3 N5 C7 O1 3.0(8) . . . . ?
N3 N5 C7 C8 -176.4(5) . . . . ?
N4 N6 C20 O2 3.1(9) . . . . ?
N4 N6 C20 C21 -179.0(5) . . . . ?
N5 N3 C6 C5 -174.8(5) . . . . ?
N5 C7 C8 C9 161.3(6) . . . . ?
N5 C7 C8 C13 -19.2(9) . . . . ?
N6 N4 C19 C18 179.9(5) . . . . ?
N6 C20 C21 C22 24.0(9) . . . . ?
N6 C20 C21 C26 -155.9(6) . . . . ?
C1 N1 C5 C4 -2.4(9) . . . . ?
C1 N1 C5 C6 175.0(5) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C1 C14 C15 C16 178.6(6) . . . . ?
C2 C1 C14 N2 163.6(6) . . . . ?
C2 C1 C14 C15 -14.5(10) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 N1 1.2(10) . . . . ?
C3 C4 C5 C6 -176.1(6) . . . . ?
C4 C5 C6 N3 175.0(6) . . . . ?
C5 N1 C1 C2 2.4(9) . . . . ?
C5 N1 C1 C14 -179.7(5) . . . . ?
C6 N3 N5 C7 170.4(6) . . . . ?
C7 C8 C9 C10 -178.2(6) . . . . ?
C7 C8 C13 O3 -1.0(9) . . . . ?
C7 C8 C13 C12 179.7(6) . . . . ?
C8 C9 C10 C11 -2.0(10) . . . . ?
C9 C8 C13 O3 178.5(6) . . . . ?
C9 C8 C13 C12 -0.9(9) . . . . ?
C9 C10 C11 C12 0.3(10) . . . . ?
C10 C11 C12 C13 1.2(9) . . . . ?
C11 C12 C13 O3 179.8(6) . . . . ?
C11 C12 C13 C8 -0.9(9) . . . . ?
C13 C8 C9 C10 2.3(10) . . . . ?
C14 N2 C18 C17 -6.5(9) . . . . ?
C14 N2 C18 C19 169.6(6) . . . . ?
C14 C1 C2 C3 -179.0(6) . . . . ?
C14 C15 C16 C17 -4.7(10) . . . . ?
C15 C16 C17 C18 3.2(10) . . . . ?
C16 C17 C18 N2 2.5(10) . . . . ?
C16 C17 C18 C19 -173.4(6) . . . . ?
C17 C18 C19 N4 179.6(6) . . . . ?
C18 N2 C14 C1 -173.2(6) . . . . ?
C18 N2 C14 C15 4.9(9) . . . . ?
C19 N4 N6 C20 -167.4(6) . . . . ?
C20 C21 C22 C23 -178.3(6) . . . . ?
C20 C21 C26 O4 -3.4(10) . . . . ?
C20 C21 C26 C25 176.5(6) . . . . ?
C21 C22 C23 C24 1.5(10) . . . . ?
C22 C21 C26 O4 176.8(6) . . . . ?
C22 C21 C26 C25 -3.3(9) . . . . ?
C22 C23 C24 C25 -2.7(11) . . . . ?
C23 C24 C25 C26 0.9(10) . . . . ?
C24 C25 C26 O4 -178.0(6) . . . . ?
C24 C25 C26 C21 2.1(10) . . . . ?
C26 C21 C22 C23 1.5(10) . . . . ?

_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 1.182
_oxdiff_exptl_absorpt_empirical_full_min 0.871

####################################################################### 
# 
# 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_da1214_auto
_database_code_depnum_ccdc_archive 'CCDC 2210188'
loop_
_audit_author_name
_audit_author_address
'Hui-Zhong Kou'
;Tsinghua University
China
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H44 Cl2 Dy2 N14 O16, 2(Cl O4), 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C58 H56 Cl4 Dy2 N14 O28'
_chemical_formula_weight         1863.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy Cl'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9807(5)
_cell_length_b                   14.8796(7)
_cell_length_c                   18.7475(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.903(4)
_cell_angle_gamma                90
_cell_volume                     3499.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8866
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.6960
_cell_measurement_theta_min      3.5290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23423
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.588
_diffrn_reflns_theta_min         3.384
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  20.00   1.00   19.46    --  -10.68  77.00   0.00   46
  2  ω    -13.00  18.00   1.00   19.46    --  -10.68  77.00-120.00   31
  3  ω    -90.00  21.00   1.00   19.46    --  -10.68 -19.00  30.00  111
  4  ω    -68.00 -41.00   1.00   19.46    --  -10.68 -38.00-150.00   27
  5  ω    -17.00  13.00   1.00   19.46    --  -10.68 -38.00 120.00   30
  6  ω     14.00  47.00   1.00   19.46    --   11.22 -99.00-180.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0466899000
_diffrn_orient_matrix_UB_12      0.0208700000
_diffrn_orient_matrix_UB_13      -0.0217997000
_diffrn_orient_matrix_UB_21      -0.0311794000
_diffrn_orient_matrix_UB_22      -0.0361598000
_diffrn_orient_matrix_UB_23      0.0075582000
_diffrn_orient_matrix_UB_31      -0.0067093000
_diffrn_orient_matrix_UB_32      0.0230090000
_diffrn_orient_matrix_UB_33      0.0316337000
_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                5673
_reflns_number_total             8423
_reflns_odcompleteness_completeness 99.58
_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.
 
 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       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8423
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0911
_refine_ls_restrained_S_all      1.117
_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)+(0.0617P)²+54.3785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H13 of O13, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H30 of O30, H4 of O4
2. Restrained distances
 C1W-O30
 1.3 with sigma of 0.02
3. Rigid bond restraints
 O5, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C1W) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(O13)=Sof(H13)=1-FVAR(1)
 Sof(C1W)=Sof(H1WA)=Sof(H1WB)=Sof(H1WC)=Sof(O30)=Sof(H30)=FVAR(1)
6.a Riding coordinates:
 O13(H13)
6.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N5(H5), C6(H6A), C22(H22), C9(H9), C19(H19), C25(H25), C15(H15),
 C12(H12), C23(H23), C10(H10), C2(H2), C4(H4A), C11(H11), C16(H16), C3(H3)
6.c Tetrahedral OH refined with riding coordinates:
 O30(H30)
6.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C1W(H1WA,H1WB,H1WC)
6.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 0.39730(3) 0.65211(4) 0.59082(3) 0.04154(18) Uani 1 1 d . . . . .
Cl1 Cl 0.8489(2) 0.6810(2) 0.56151(17) 0.0569(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2462(4) 0.8587(3) 0.5461(2) 0.0958(14) Uani 1 1 d . U . . .
O3 O 0.3773(5) 0.5097(5) 0.6097(4) 0.0397(16) Uani 1 1 d . . . . .
O2 O 0.7488(5) 0.3961(5) 0.5160(4) 0.0431(17) Uani 1 1 d . . . . .
O1 O 0.5690(5) 0.3355(6) 0.5303(4) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.4290(6) 0.4103(6) 0.4279(5) 0.0356(18) Uani 1 1 d . . . . .
N1 N 0.4463(6) 0.3753(6) 0.2926(5) 0.0381(19) Uani 1 1 d . . . . .
N6 N 0.8758(6) 0.3620(6) 0.4599(5) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.9434 0.3543 0.4610 0.052 Uiso 1 1 calc R U . . .
O4 O 0.8047(6) 0.3849(7) 0.6630(5) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.7643 0.3735 0.6213 0.087 Uiso 1 1 calc R U . . .
N5 N 0.4230(6) 0.4214(6) 0.4984(5) 0.0370(19) Uani 1 1 d . . . . .
H5 H 0.3733 0.4548 0.5095 0.044 Uiso 1 1 calc R U . . .
N4 N 0.7960(6) 0.3454(6) 0.3980(5) 0.0407(19) Uani 1 1 d . . . . .
O11 O 0.9318(6) 0.7274(7) 0.5392(5) 0.066(2) Uani 1 1 d . . . . .
N2 N 0.6348(6) 0.3199(6) 0.2797(5) 0.045(2) Uani 1 1 d . . . . .
C13 C 0.4282(7) 0.4451(7) 0.6531(6) 0.039(2) Uani 1 1 d . . . . .
N7 N 0.5255(9) 0.7770(7) 0.6160(5) 0.055(3) Uani 1 1 d . . . . .
C21 C 0.9274(7) 0.4083(6) 0.5880(5) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.8452(7) 0.3904(7) 0.5188(6) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.4898(7) 0.3807(7) 0.6268(5) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.3489(7) 0.4304(7) 0.3752(6) 0.043(3) Uani 1 1 d . . . . .
H6A H 0.2888 0.4602 0.3844 0.052 Uiso 1 1 calc R U . . .
C1 C 0.4502(8) 0.3487(8) 0.2254(6) 0.044(2) Uani 1 1 d . . . . .
C22 C 1.0324(8) 0.4304(7) 0.5848(6) 0.043(2) Uani 1 1 d . . . . .
H22 H 1.0490 0.4338 0.5384 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4975(7) 0.3784(7) 0.5506(6) 0.039(2) Uani 1 1 d . . . . .
O9 O 0.8042(8) 0.6106(10) 0.5125(6) 0.112(5) Uani 1 1 d . . . . .
C9 C 0.5468(8) 0.3146(8) 0.6756(7) 0.054(3) Uani 1 1 d . . . . .
H9 H 0.5888 0.2719 0.6580 0.065 Uiso 1 1 calc R U . . .
C14 C 0.5554(9) 0.3195(8) 0.2180(6) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.9035(8) 0.4048(8) 0.6559(6) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.8201(8) 0.3162(9) 0.3411(6) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.8921 0.3032 0.3420 0.061 Uiso 1 1 calc R U . . .
C25 C 0.9833(10) 0.4223(9) 0.7189(6) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.9677 0.4206 0.7657 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3521(8) 0.4064(8) 0.2998(6) 0.045(3) Uani 1 1 d . . . . .
C18 C 0.7353(9) 0.3027(8) 0.2742(6) 0.050(3) Uani 1 1 d . . . . .
C15 C 0.5741(10) 0.2945(9) 0.1505(6) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.5164 0.2929 0.1074 0.070 Uiso 1 1 calc R U . . .
C24 C 1.0851(9) 0.4422(9) 0.7148(6) 0.054(3) Uani 1 1 d . . . . .
H24 H 1.1390 0.4528 0.7591 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4258(9) 0.4394(9) 0.7272(7) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.3858 0.4821 0.7465 0.065 Uiso 1 1 calc R U . . .
O10 O 0.7779(10) 0.7345(10) 0.5800(11) 0.148(7) Uani 1 1 d . . . . .
C23 C 1.1105(8) 0.4470(9) 0.6488(6) 0.049(3) Uani 1 1 d . . . . .
H23 H 1.1810 0.4615 0.6469 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7572(10) 0.2775(11) 0.2090(7) 0.068(4) Uani 1 1 d . . . . .
H17 H 0.8281 0.2640 0.2074 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5426(10) 0.3112(11) 0.7474(7) 0.069(4) Uani 1 1 d . . . . .
H10 H 0.5817 0.2670 0.7800 0.083 Uiso 1 1 calc R U . . .
C2 C 0.3616(10) 0.3515(10) 0.1645(6) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.3670 0.3314 0.1175 0.073 Uiso 1 1 calc R U . . .
O5 O 0.3141(10) 0.7865(9) 0.5356(8) 0.112(4) Uani 1 1 d . U . . .
O6 O 0.1331(10) 0.8414(11) 0.5216(8) 0.130(6) Uani 1 1 d . . . . .
C4 C 0.2624(8) 0.4124(10) 0.2413(6) 0.058(4) Uani 1 1 d . . . . .
H4A H 0.1977 0.4364 0.2480 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4803(10) 0.3732(10) 0.7721(7) 0.067(4) Uani 1 1 d . . . . .
H11 H 0.4751 0.3697 0.8217 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6743(11) 0.2722(12) 0.1458(7) 0.076(5) Uani 1 1 d . . . . .
H16 H 0.6868 0.2536 0.1003 0.092 Uiso 1 1 calc R U . . .
O12 O 0.9047(12) 0.6365(9) 0.6277(8) 0.120(5) Uani 1 1 d . . . . .
C3 C 0.2687(10) 0.3829(12) 0.1733(8) 0.078(5) Uani 1 1 d . . . . .
H3 H 0.2076 0.3847 0.1326 0.094 Uiso 1 1 calc R U . . .
O8 O 0.2745(19) 0.9319(11) 0.5056(9) 0.194(10) Uani 1 1 d . . . . .
C27 C 0.5980(14) 0.8238(12) 0.6251(10) 0.083(5) Uani 1 1 d . . . . .
C28 C 0.6882(16) 0.8868(15) 0.6437(14) 0.129(7) Uani 1 1 d . U . . .
H28A H 0.6613 0.9486 0.6374 0.193 Uiso 1 1 calc R U . . .
H28B H 0.7350 0.8763 0.6111 0.193 Uiso 1 1 calc R U . . .
H28C H 0.7283 0.8775 0.6951 0.193 Uiso 1 1 calc R U . . .
O7 O 0.272(2) 0.8740(17) 0.6212(11) 0.224(10) Uani 1 1 d . U . . .
C29 C 0.382(3) 1.124(2) 0.5471(18) 0.124(13) Uani 0.664(19) 1 d . . P A 1
H29A H 0.3717 1.1726 0.5796 0.186 Uiso 0.664(19) 1 calc R U P A 1
H29B H 0.3130 1.1002 0.5198 0.186 Uiso 0.664(19) 1 calc R U P A 1
H29C H 0.4208 1.1469 0.5123 0.186 Uiso 0.664(19) 1 calc R U P A 1
O13 O 0.4353(18) 1.0629(16) 0.5848(10) 0.134(9) Uani 0.664(19) 1 d . U P A 1
H13 H 0.4019 1.0144 0.5701 0.161 Uiso 0.664(19) 1 d R U P A 1
C1W C 0.500(3) 1.084(2) 0.6573(19) 0.063(11) Uani 0.336(19) 1 d D U P A 2
H1WA H 0.4410 1.1251 0.6378 0.095 Uiso 0.336(19) 1 calc R U P A 2
H1WB H 0.5665 1.1178 0.6744 0.095 Uiso 0.336(19) 1 calc R U P A 2
H1WC H 0.4863 1.0497 0.6987 0.095 Uiso 0.336(19) 1 calc R U P A 2
O30 O 0.509(4) 1.029(3) 0.607(2) 0.111(15) Uiso 0.336(19) 1 d D . P A 2
H30 H 0.4679 0.9854 0.6055 0.167 Uiso 0.336(19) 1 calc R U P A 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 O3 2.175(8) . ?
Dy1 O2 2.483(7) 3_666 ?
Dy1 O1 2.427(8) 3_666 ?
Dy1 N3 2.545(8) 3_666 ?
Dy1 N1 2.605(8) 3_666 ?
Dy1 N4 2.572(8) 3_666 ?
Dy1 N2 2.600(9) 3_666 ?
Dy1 N7 2.458(10) . ?
Dy1 O5 2.380(13) . ?
Cl1 O11 1.429(9) . ?
Cl1 O9 1.416(11) . ?
Cl1 O10 1.329(11) . ?
Cl1 O12 1.429(13) . ?
Cl2 O5 1.433(14) . ?
Cl2 O6 1.445(13) . ?
Cl2 O8 1.429(14) . ?
Cl2 O7 1.381(19) . ?
O3 C13 1.321(12) . ?
O2 Dy1 2.484(7) 3_666 ?
O2 C20 1.243(10) . ?
O1 Dy1 2.427(8) 3_666 ?
O1 C7 1.263(12) . ?
N3 Dy1 2.545(8) 3_666 ?
N3 N5 1.353(11) . ?
N3 C6 1.273(12) . ?
N1 Dy1 2.605(8) 3_666 ?
N1 C1 1.334(14) . ?
N1 C5 1.346(13) . ?
N6 H6 0.8800 . ?
N6 N4 1.366(11) . ?
N6 C20 1.335(13) . ?
O4 H4 0.8400 . ?
O4 C26 1.356(12) . ?
N5 H5 0.8800 . ?
N5 C7 1.347(12) . ?
N4 Dy1 2.572(8) 3_666 ?
N4 C19 1.262(14) . ?
N2 Dy1 2.600(9) 3_666 ?
N2 C14 1.337(13) . ?
N2 C18 1.359(14) . ?
C13 C8 1.415(15) . ?
C13 C12 1.399(16) . ?
N7 C27 1.147(18) . ?
C21 C20 1.477(13) . ?
C21 C22 1.418(13) . ?
C21 C26 1.387(14) . ?
C8 C7 1.460(14) . ?
C8 C9 1.415(15) . ?
C6 H6A 0.9500 . ?
C6 C5 1.470(16) . ?
C1 C14 1.474(16) . ?
C1 C2 1.397(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(18) . ?
C14 C15 1.398(17) . ?
C26 C25 1.380(15) . ?
C19 H19 0.9500 . ?
C19 C18 1.455(14) . ?
C25 H25 0.9500 . ?
C25 C24 1.376(16) . ?
C5 C4 1.382(14) . ?
C18 C17 1.376(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(18) . ?
C24 H24 0.9500 . ?
C24 C23 1.362(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.369(17) . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.382(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.38(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.342(18) . ?
C4 H4A 0.9500 . ?
C4 C3 1.370(18) . ?
C11 H11 0.9500 . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C27 C28 1.47(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 O13 1.24(4) . ?
O13 H13 0.8501 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
C1W O30 1.275(19) . ?
O30 H30 0.8400 . ?

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
O3 Dy1 O2 75.6(2) . 3_666 ?
O3 Dy1 O1 106.5(3) . 3_666 ?
O3 Dy1 N3 79.3(3) . 3_666 ?
O3 Dy1 N1 79.1(2) . 3_666 ?
O3 Dy1 N4 80.8(3) . 3_666 ?
O3 Dy1 N2 87.1(3) . 3_666 ?
O3 Dy1 N7 143.9(3) . . ?
O3 Dy1 O5 146.1(4) . . ?
O2 Dy1 N3 107.6(2) 3_666 3_666 ?
O2 Dy1 N1 154.2(3) 3_666 3_666 ?
O2 Dy1 N4 60.8(2) 3_666 3_666 ?
O2 Dy1 N2 121.8(2) 3_666 3_666 ?
O1 Dy1 O2 63.3(2) 3_666 3_666 ?
O1 Dy1 N3 61.3(2) 3_666 3_666 ?
O1 Dy1 N1 120.5(2) 3_666 3_666 ?
O1 Dy1 N4 119.3(2) 3_666 3_666 ?
O1 Dy1 N2 166.4(3) 3_666 3_666 ?
O1 Dy1 N7 81.2(3) 3_666 . ?
N3 Dy1 N1 62.1(3) 3_666 3_666 ?
N3 Dy1 N4 159.1(3) 3_666 3_666 ?
N3 Dy1 N2 123.2(3) 3_666 3_666 ?
N4 Dy1 N1 120.0(3) 3_666 3_666 ?
N4 Dy1 N2 61.8(3) 3_666 3_666 ?
N2 Dy1 N1 61.2(3) 3_666 3_666 ?
N7 Dy1 O2 135.4(3) . 3_666 ?
N7 Dy1 N3 73.9(3) . 3_666 ?
N7 Dy1 N1 67.3(3) . 3_666 ?
N7 Dy1 N4 126.9(3) . 3_666 ?
N7 Dy1 N2 87.9(3) . 3_666 ?
O5 Dy1 O2 74.0(4) . 3_666 ?
O5 Dy1 O1 72.6(4) . 3_666 ?
O5 Dy1 N3 124.4(4) . 3_666 ?
O5 Dy1 N1 131.7(4) . 3_666 ?
O5 Dy1 N4 71.4(4) . 3_666 ?
O5 Dy1 N2 96.2(4) . 3_666 ?
O5 Dy1 N7 70.0(4) . . ?
O9 Cl1 O11 112.4(6) . . ?
O9 Cl1 O12 104.6(9) . . ?
O10 Cl1 O11 114.3(8) . . ?
O10 Cl1 O9 114.7(9) . . ?
O10 Cl1 O12 106.4(11) . . ?
O12 Cl1 O11 103.0(7) . . ?
O5 Cl2 O6 115.7(9) . . ?
O8 Cl2 O5 104.4(12) . . ?
O8 Cl2 O6 110.3(11) . . ?
O7 Cl2 O5 105.6(14) . . ?
O7 Cl2 O6 108.1(14) . . ?
O7 Cl2 O8 112.9(13) . . ?
C13 O3 Dy1 138.4(6) . . ?
C20 O2 Dy1 124.5(7) . 3_666 ?
C7 O1 Dy1 124.5(6) . 3_666 ?
N5 N3 Dy1 117.1(6) . 3_666 ?
C6 N3 Dy1 123.7(7) . 3_666 ?
C6 N3 N5 119.2(9) . . ?
C1 N1 Dy1 122.4(7) . 3_666 ?
C1 N1 C5 117.0(9) . . ?
C5 N1 Dy1 120.1(7) . 3_666 ?
N4 N6 H6 122.0 . . ?
C20 N6 H6 122.0 . . ?
C20 N6 N4 116.0(8) . . ?
C26 O4 H4 109.5 . . ?
N3 N5 H5 122.0 . . ?
C7 N5 N3 116.1(8) . . ?
C7 N5 H5 122.0 . . ?
N6 N4 Dy1 118.1(6) . 3_666 ?
C19 N4 Dy1 122.2(7) . 3_666 ?
C19 N4 N6 118.8(9) . . ?
C14 N2 Dy1 122.4(7) . 3_666 ?
C14 N2 C18 118.3(10) . . ?
C18 N2 Dy1 119.3(7) . 3_666 ?
O3 C13 C8 121.1(9) . . ?
O3 C13 C12 121.3(10) . . ?
C12 C13 C8 117.6(10) . . ?
C27 N7 Dy1 167.4(12) . . ?
C22 C21 C20 119.3(9) . . ?
C26 C21 C20 121.2(8) . . ?
C26 C21 C22 119.4(9) . . ?
O2 C20 N6 119.9(9) . . ?
O2 C20 C21 121.1(9) . . ?
N6 C20 C21 118.8(8) . . ?
C13 C8 C7 122.9(9) . . ?
C9 C8 C13 119.6(10) . . ?
C9 C8 C7 117.5(10) . . ?
N3 C6 H6A 121.0 . . ?
N3 C6 C5 118.0(9) . . ?
C5 C6 H6A 121.0 . . ?
N1 C1 C14 116.0(9) . . ?
N1 C1 C2 122.6(11) . . ?
C2 C1 C14 121.3(11) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(10) . . ?
C23 C22 H22 119.9 . . ?
O1 C7 N5 117.9(9) . . ?
O1 C7 C8 123.2(9) . . ?
N5 C7 C8 118.9(9) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(12) . . ?
C10 C9 H9 119.4 . . ?
N2 C14 C1 116.3(10) . . ?
N2 C14 C15 120.7(11) . . ?
C15 C14 C1 123.0(10) . . ?
O4 C26 C21 122.6(9) . . ?
O4 C26 C25 118.5(10) . . ?
C25 C26 C21 118.9(10) . . ?
N4 C19 H19 120.7 . . ?
N4 C19 C18 118.6(10) . . ?
C18 C19 H19 120.7 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 120.9(10) . . ?
C24 C25 H25 119.5 . . ?
N1 C5 C6 115.6(9) . . ?
N1 C5 C4 122.9(11) . . ?
C4 C5 C6 121.4(10) . . ?
N2 C18 C19 115.9(10) . . ?
N2 C18 C17 122.7(10) . . ?
C17 C18 C19 121.4(10) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(11) . . ?
C16 C15 H15 119.6 . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.4(10) . . ?
C23 C24 H24 119.3 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.0(13) . . ?
C11 C12 H12 119.5 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(10) . . ?
C24 C23 H23 120.5 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 118.9(11) . . ?
C16 C17 H17 120.5 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(12) . . ?
C11 C10 H10 120.6 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(12) . . ?
C3 C2 H2 120.4 . . ?
Cl2 O5 Dy1 142.8(9) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 C5 118.5(11) . . ?
C3 C4 H4A 120.7 . . ?
C12 C11 C10 121.9(13) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C15 C16 C17 118.4(12) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C2 C3 C4 119.8(11) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N7 C27 C28 174.1(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O13 C29 H29A 109.5 . . ?
O13 C29 H29B 109.5 . . ?
O13 C29 H29C 109.5 . . ?
C29 O13 H13 106.0 . . ?
H1WA C1W H1WB 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
O30 C1W H1WA 109.5 . . ?
O30 C1W H1WB 109.5 . . ?
O30 C1W H1WC 109.5 . . ?
C1W O30 H30 109.5 . . ?

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 O3 C13 C8 -101.7(11) . . . . ?
Dy1 O3 C13 C12 76.4(12) . . . . ?
Dy1 O2 C20 N6 4.3(14) 3_666 . . . ?
Dy1 O2 C20 C21 -171.2(7) 3_666 . . . ?
Dy1 O1 C7 N5 12.4(13) 3_666 . . . ?
Dy1 O1 C7 C8 -170.0(7) 3_666 . . . ?
Dy1 N3 N5 C7 -15.9(10) 3_666 . . . ?
Dy1 N3 C6 C5 7.6(13) 3_666 . . . ?
Dy1 N1 C1 C14 -11.9(13) 3_666 . . . ?
Dy1 N1 C1 C2 170.6(9) 3_666 . . . ?
Dy1 N1 C5 C6 5.4(13) 3_666 . . . ?
Dy1 N1 C5 C4 -172.2(9) 3_666 . . . ?
Dy1 N4 C19 C18 14.2(16) 3_666 . . . ?
Dy1 N2 C14 C1 8.6(14) 3_666 . . . ?
Dy1 N2 C14 C15 -172.9(9) 3_666 . . . ?
Dy1 N2 C18 C19 -9.9(15) 3_666 . . . ?
Dy1 N2 C18 C17 172.7(11) 3_666 . . . ?
O3 C13 C8 C7 -2.8(14) . . . . ?
O3 C13 C8 C9 177.4(9) . . . . ?
O3 C13 C12 C11 -178.8(10) . . . . ?
N3 N5 C7 O1 3.4(13) . . . . ?
N3 N5 C7 C8 -174.3(8) . . . . ?
N3 C6 C5 N1 -8.4(15) . . . . ?
N3 C6 C5 C4 169.2(11) . . . . ?
N1 C1 C14 N2 2.1(15) . . . . ?
N1 C1 C14 C15 -176.3(11) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
N1 C5 C4 C3 2(2) . . . . ?
N6 N4 C19 C18 -177.1(10) . . . . ?
O4 C26 C25 C24 179.5(12) . . . . ?
N5 N3 C6 C5 -171.8(9) . . . . ?
N4 N6 C20 O2 3.6(15) . . . . ?
N4 N6 C20 C21 179.1(9) . . . . ?
N4 C19 C18 N2 -2.5(18) . . . . ?
N4 C19 C18 C17 175.0(13) . . . . ?
N2 C14 C15 C16 -2(2) . . . . ?
N2 C18 C17 C16 2(2) . . . . ?
C13 C8 C7 O1 163.7(10) . . . . ?
C13 C8 C7 N5 -18.7(14) . . . . ?
C13 C8 C9 C10 0.8(17) . . . . ?
C13 C12 C11 C10 2.2(19) . . . . ?
C21 C22 C23 C24 -0.3(18) . . . . ?
C21 C26 C25 C24 -0.6(18) . . . . ?
C20 N6 N4 Dy1 -9.1(12) . . . 3_666 ?
C20 N6 N4 C19 -178.2(11) . . . . ?
C20 C21 C22 C23 -179.7(10) . . . . ?
C20 C21 C26 O4 0.1(16) . . . . ?
C20 C21 C26 C25 -179.8(10) . . . . ?
C8 C13 C12 C11 -0.6(15) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C6 N3 N5 C7 163.6(9) . . . . ?
C6 C5 C4 C3 -175.4(13) . . . . ?
C1 N1 C5 C6 176.8(10) . . . . ?
C1 N1 C5 C4 -0.8(17) . . . . ?
C1 C14 C15 C16 176.6(13) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C22 C21 C20 O2 -159.4(10) . . . . ?
C22 C21 C20 N6 25.1(14) . . . . ?
C22 C21 C26 O4 179.4(10) . . . . ?
C22 C21 C26 C25 -0.5(16) . . . . ?
C7 C8 C9 C10 -179.0(11) . . . . ?
C9 C8 C7 O1 -16.5(15) . . . . ?
C9 C8 C7 N5 161.1(10) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C14 N2 C18 C19 171.8(11) . . . . ?
C14 N2 C18 C17 -5.7(19) . . . . ?
C14 C1 C2 C3 -176.7(13) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C26 C21 C20 O2 20.0(16) . . . . ?
C26 C21 C20 N6 -155.5(10) . . . . ?
C26 C21 C22 C23 0.9(16) . . . . ?
C26 C25 C24 C23 1(2) . . . . ?
C19 C18 C17 C16 -175.2(14) . . . . ?
C25 C24 C23 C22 -1(2) . . . . ?
C5 N1 C1 C14 176.9(10) . . . . ?
C5 N1 C1 C2 -0.6(16) . . . . ?
C5 C4 C3 C2 -2(2) . . . . ?
C18 N2 C14 C1 -173.1(10) . . . . ?
C18 N2 C14 C15 5.4(17) . . . . ?
C18 C17 C16 C15 2(2) . . . . ?
C12 C13 C8 C7 179.0(9) . . . . ?
C12 C13 C8 C9 -0.8(14) . . . . ?
C2 C1 C14 N2 179.7(11) . . . . ?
C2 C1 C14 C15 1.2(18) . . . . ?
O6 Cl2 O5 Dy1 -85.1(16) . . . . ?
O8 Cl2 O5 Dy1 153.6(14) . . . . ?
O7 Cl2 O5 Dy1 34.3(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 41.2 electrons were 
found in a volume of 248.8Å³ in 2 voids per unit cell. 
This is consistent with the presence of 2[H2O]
per Formula Unit which account for 40 electrons per unit cell.
;
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 0.000 0.000 0.500 124.4 20.6 2[H2O]
2 0.500 0.500 0.000 124.4 20.6 2[H2O]

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.730
_oxdiff_exptl_absorpt_empirical_full_min 0.470

