# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_exp_2021_auto
_database_code_depnum_ccdc_archive 'CCDC 2369945'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H88 Dy2 N10 O46'
_chemical_formula_weight         2442.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7197(2)
_cell_length_b                   12.7121(2)
_cell_length_c                   17.4599(3)
_cell_angle_alpha                74.413(2)
_cell_angle_beta                 71.436(2)
_cell_angle_gamma                86.5400(10)
_cell_volume                     2374.28(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    24739
_cell_measurement_theta_min      2.3790
_cell_measurement_theta_max      30.5490

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             1234
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.670
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35944
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.310
_diffrn_reflns_theta_max         30.945
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12043
_reflns_number_gt                10303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+2.1820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12043
_refine_ls_number_parameters     793
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.58126(2) 0.23970(2) 0.52671(2) 0.02293(6) Uani 1 1 d . . . . .
O1 O 0.5808(3) 0.2913(2) 0.25905(16) 0.0348(6) Uani 1 1 d . . . . .
H1 H 0.591623 0.278286 0.305996 0.052 Uiso 1 1 calc R U . . .
O2 O 0.6216(2) 0.3373(2) 0.38231(15) 0.0307(5) Uani 1 1 d . . . . .
O3 O 0.6885(3) 0.5048(2) 0.36860(17) 0.0411(7) Uani 1 1 d . . . . .
O4 O 0.5018(2) 0.7647(2) 0.19644(14) 0.0281(5) Uani 1 1 d . . . . .
O5 O 0.8085(2) 0.7052(2) -0.02501(14) 0.0269(5) Uani 1 1 d . . . . .
O6 O 0.5473(2) 1.3262(2) 0.00233(15) 0.0308(5) Uani 1 1 d . . . . .
O7 O 0.8373(3) 1.2663(2) -0.22573(17) 0.0461(8) Uani 1 1 d . . . . .
O8 O 0.7533(4) 1.7408(2) -0.2819(2) 0.0573(10) Uani 1 1 d . . . . .
H8 H 0.735370 1.735340 -0.326634 0.086 Uiso 1 1 d R U . . .
O9 O 0.6968(3) 1.7026(2) -0.39726(18) 0.0367(6) Uani 1 1 d . . . . .
O10 O 0.6413(2) 1.5348(2) -0.39070(15) 0.0299(5) Uani 1 1 d . . . . .
O11 O 0.2526(3) 0.2077(2) 0.74062(19) 0.0403(7) Uani 1 1 d . . . . .
H11 H 0.316023 0.212624 0.699993 0.060 Uiso 1 1 calc R U . . .
O12 O 0.4376(2) 0.13856(19) 0.64527(15) 0.0285(5) Uani 1 1 d . . . . .
O13 O 0.4556(2) -0.0383(2) 0.65069(16) 0.0337(6) Uani 1 1 d . . . . .
O14 O 0.0997(3) -0.2499(2) 0.77817(15) 0.0393(7) Uani 1 1 d . . . . .
O15 O 0.1043(2) -0.2065(2) 1.02815(15) 0.0285(5) Uani 1 1 d . . . . .
O16 O 0.6927(3) 0.1124(3) 0.4657(2) 0.0455(7) Uani 1 1 d . . . . .
O17 O 0.7008(3) 0.1520(3) 0.6154(2) 0.0563(9) Uani 1 1 d . . . . .
H17A H 0.756130 0.189190 0.620423 0.084 Uiso 1 1 d R U . . .
H17B H 0.709820 0.090090 0.643673 0.084 Uiso 1 1 d R U . . .
O18 O 0.5508(3) 0.3337(2) 0.63430(16) 0.0366(6) Uani 1 1 d . . . . .
H18A H 0.599855 0.387629 0.619105 0.044 Uiso 1 1 d R U . . .
H18B H 0.553975 0.291329 0.680365 0.044 Uiso 1 1 d R U . . .
O19 O 0.4258(2) 0.3648(2) 0.52455(15) 0.0297(5) Uani 1 1 d . . . . .
H19A H 0.430669 0.402618 0.475358 0.036 Uiso 1 1 d R U . . .
H19B H 0.421159 0.406278 0.556288 0.036 Uiso 1 1 d R U . . .
O20 O 0.4526(2) 0.1596(2) 0.47211(16) 0.0319(5) Uani 1 1 d . . . . .
H20A H 0.494968 0.117834 0.439280 0.048 Uiso 1 1 d R U . . .
H20B H 0.424220 0.211495 0.436928 0.048 Uiso 1 1 d R U . . .
O21 O 0.7631(9) 0.3379(11) 0.4826(9) 0.060(3) Uani 0.7 1 d . . P A 1
H21A H 0.777633 0.355323 0.526004 0.089 Uiso 0.7 1 d R U P A 1
H21B H 0.757654 0.404652 0.448584 0.089 Uiso 0.7 1 d R U P A 1
N1 N 0.6591(3) 0.7324(2) 0.08867(16) 0.0232(6) Uani 1 1 d . . . . .
N2 N 0.6883(3) 1.2976(2) -0.11437(17) 0.0239(6) Uani 1 1 d . . . . .
N3 N 0.1071(2) -0.2278(2) 0.90190(16) 0.0221(5) Uani 1 1 d . . . . .
N4 N 0.8591(6) 0.0224(6) 0.4120(4) 0.0394(13) Uani 0.65 1 d . . P B 1
C1 C 0.5801(3) 0.8014(3) 0.12964(19) 0.0213(6) Uani 1 1 d . . . . .
C27 C 0.6761(3) 1.4502(3) -0.2319(2) 0.0244(6) Uani 1 1 d . . . . .
H27 H 0.650305 1.399987 -0.255014 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5916(3) 0.9202(3) 0.08905(18) 0.0201(6) Uani 1 1 d . . . . .
C3 C 0.5243(3) 0.9918(3) 0.13086(19) 0.0226(6) Uani 1 1 d . . . . .
H3 H 0.472620 0.965208 0.186686 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5317(3) 1.1042(3) 0.0912(2) 0.0228(6) Uani 1 1 d . . . . .
H4 H 0.485496 1.153489 0.120563 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6057(3) 1.1436(3) 0.00978(19) 0.0212(6) Uani 1 1 d . . . . .
C6 C 0.6091(3) 1.2624(3) -0.0322(2) 0.0233(6) Uani 1 1 d . . . . .
C7 C 0.7634(3) 1.2289(3) -0.1581(2) 0.0289(7) Uani 1 1 d . . . . .
C8 C 0.7505(3) 1.1097(3) -0.1169(2) 0.0239(6) Uani 1 1 d . . . . .
C9 C 0.8135(3) 1.0371(3) -0.1596(2) 0.0270(7) Uani 1 1 d . . . . .
H9 H 0.860977 1.063071 -0.216626 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8086(3) 0.9246(3) -0.1197(2) 0.0259(7) Uani 1 1 d . . . . .
H10 H 0.853306 0.875426 -0.149679 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7389(3) 0.8855(3) -0.03712(19) 0.0199(6) Uani 1 1 d . . . . .
C12 C 0.7410(3) 0.7682(3) 0.00702(19) 0.0219(6) Uani 1 1 d . . . . .
C13 C 0.6698(3) 0.9585(3) 0.00612(18) 0.0194(6) Uani 1 1 d . . . . .
C14 C 0.6749(3) 1.0719(3) -0.03385(19) 0.0197(6) Uani 1 1 d . . . . .
C15 C 0.6506(3) 0.6164(3) 0.1307(2) 0.0243(7) Uani 1 1 d . . . . .
C16 C 0.6201(3) 0.5422(3) 0.0937(2) 0.0266(7) Uani 1 1 d . . . . .
H16 H 0.612398 0.566363 0.039173 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6011(3) 0.4333(3) 0.1371(2) 0.0284(7) Uani 1 1 d . . . . .
H17 H 0.582613 0.382151 0.111600 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6089(3) 0.3976(3) 0.2178(2) 0.0268(7) Uani 1 1 d . . . . .
C19 C 0.6433(3) 0.4722(3) 0.25404(19) 0.0238(6) Uani 1 1 d . . . . .
C20 C 0.6649(3) 0.5815(3) 0.2083(2) 0.0242(6) Uani 1 1 d . . . . .
H20 H 0.689892 0.632263 0.231370 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6515(3) 0.4374(3) 0.3405(2) 0.0283(7) Uani 1 1 d . . . . .
C22 C 0.6968(3) 1.4132(3) -0.1556(2) 0.0255(7) Uani 1 1 d . . . . .
C23 C 0.7300(3) 1.4872(3) -0.1196(2) 0.0318(8) Uani 1 1 d . . . . .
H23 H 0.741560 1.462289 -0.066252 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7458(4) 1.5969(3) -0.1616(3) 0.0384(9) Uani 1 1 d . . . . .
H24 H 0.767729 1.647316 -0.136891 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7300(4) 1.6337(3) -0.2398(3) 0.0365(9) Uani 1 1 d . . . . .
C26 C 0.6927(3) 1.5608(3) -0.2754(2) 0.0279(7) Uani 1 1 d . . . . .
C28 C 0.6739(3) 1.6003(3) -0.3593(2) 0.0275(7) Uani 1 1 d . . . . .
C35 C 0.0880(3) -0.2907(3) 0.8516(2) 0.0260(7) Uani 1 1 d . . . . .
C29 C 0.0836(3) -0.2648(3) 0.9887(2) 0.0219(6) Uani 1 1 d . . . . .
C30 C 0.0322(3) -0.3781(3) 1.02982(19) 0.0208(6) Uani 1 1 d . . . . .
C31 C -0.0017(3) -0.4159(3) 1.1155(2) 0.0252(7) Uani 1 1 d . . . . .
H31 H 0.003741 -0.368814 1.148243 0.030 Uiso 1 1 calc R U . . .
C32 C -0.0448(3) -0.5246(3) 1.1549(2) 0.0268(7) Uani 1 1 d . . . . .
H32 H -0.068697 -0.550731 1.214205 0.032 Uiso 1 1 calc R U . . .
C33 C -0.0521(3) -0.5928(3) 1.10706(19) 0.0219(6) Uani 1 1 d . . . . .
C34 C -0.0220(3) -0.5546(2) 1.01957(19) 0.0190(6) Uani 1 1 d . . . . .
C36 C 0.1477(3) -0.1145(3) 0.8611(2) 0.0227(6) Uani 1 1 d . . . . .
C37 C 0.0798(3) -0.0304(3) 0.8882(2) 0.0273(7) Uani 1 1 d . . . . .
H37 H 0.008132 -0.046676 0.934674 0.033 Uiso 1 1 calc R U . . .
C38 C 0.1167(3) 0.0775(3) 0.8474(2) 0.0293(7) Uani 1 1 d . . . . .
H38 H 0.071107 0.135170 0.866254 0.035 Uiso 1 1 calc R U . . .
C39 C 0.2212(3) 0.1008(3) 0.7785(2) 0.0273(7) Uani 1 1 d . . . . .
C40 C 0.2891(3) 0.0169(3) 0.7505(2) 0.0225(6) Uani 1 1 d . . . . .
C41 C 0.2519(3) -0.0913(3) 0.79344(19) 0.0220(6) Uani 1 1 d . . . . .
H41 H 0.298503 -0.149369 0.775978 0.026 Uiso 1 1 calc R U . . .
C42 C 0.4024(3) 0.0380(3) 0.6766(2) 0.0239(7) Uani 1 1 d . . . . .
C47 C 0.7729(8) 0.0835(9) 0.4143(6) 0.048(2) Uani 0.65 1 d . . P B 1
H47 H 0.769327 0.117029 0.359533 0.058 Uiso 0.65 1 calc R U P B 1
C44 C 0.9544(8) 0.0112(9) 0.3416(5) 0.058(2) Uani 0.65 1 d . . P B 1
H44A H 0.949731 -0.061860 0.333977 0.087 Uiso 0.65 1 calc R U P B 1
H44B H 1.031351 0.021214 0.350048 0.087 Uiso 0.65 1 calc R U P B 1
H44C H 0.948382 0.066409 0.291728 0.087 Uiso 0.65 1 calc R U P B 1
C46 C 0.8514(11) -0.0586(10) 0.4951(7) 0.087(3) Uani 0.65 1 d . U P B 1
H46A H 0.913059 -0.039713 0.516518 0.131 Uiso 0.65 1 calc R U P B 1
H46B H 0.864679 -0.132380 0.487189 0.131 Uiso 0.65 1 calc R U P B 1
H46C H 0.771529 -0.056263 0.535376 0.131 Uiso 0.65 1 calc R U P B 1
C53 C -0.0037(9) 0.4889(9) 0.6568(7) 0.078(3) Uani 0.7 1 d . . P C 1
H53A H 0.075612 0.522598 0.643881 0.116 Uiso 0.7 1 calc R U P C 1
H53B H -0.036930 0.457053 0.717382 0.116 Uiso 0.7 1 calc R U P C 1
H53C H -0.057753 0.544455 0.638223 0.116 Uiso 0.7 1 calc R U P C 1
O23 O 0.9131(10) 0.2103(10) 0.6086(7) 0.045(2) Uani 0.3 1 d G U P D 2
H23A H 0.922488 0.146872 0.597728 0.068 Uiso 0.3 1 d G U P D 2
H23B H 0.982235 0.244403 0.580980 0.068 Uiso 0.3 1 d G U P D 2
N7 N 0.0093(5) 0.3968(9) 0.6104(4) 0.086(3) Uani 0.7 1 d . . P C 1
C54 C 0.1134(11) 0.3198(10) 0.6003(8) 0.103(3) Uani 0.7 1 d . U P C 1
H54A H 0.097486 0.258325 0.650525 0.154 Uiso 0.7 1 calc R U P C 1
H54B H 0.187543 0.358910 0.592509 0.154 Uiso 0.7 1 calc R U P C 1
H54C H 0.122654 0.292449 0.551332 0.154 Uiso 0.7 1 calc R U P C 1
C52 C -0.0752(11) 0.3932(10) 0.5853(7) 0.094(3) Uani 0.7 1 d . U P C 1
H52 H -0.123163 0.454328 0.572593 0.113 Uiso 0.7 1 calc R U P C 1
N6 N 0.9514(11) 0.3974(11) 0.4079(9) 0.063(4) Uani 0.3 1 d D . P A 2
C49 C 0.8357(11) 0.3985(18) 0.4556(11) 0.065(5) Uani 0.3 1 d D . P A 2
H49 H 0.831904 0.467343 0.467784 0.077 Uiso 0.3 1 calc R U P A 2
C50 C 0.9961(17) 0.2979(13) 0.3862(12) 0.070(6) Uani 0.3 1 d D . P A 2
H50A H 1.063154 0.272904 0.408088 0.106 Uiso 0.3 1 calc R U P A 2
H50B H 1.024231 0.311300 0.325074 0.106 Uiso 0.3 1 calc R U P A 2
H50C H 0.931539 0.241791 0.410488 0.106 Uiso 0.3 1 calc R U P A 2
O25 O 0.6530(4) -0.0576(3) 0.7080(2) 0.0602(10) Uani 1 1 d . . . . .
H25A H 0.592826 -0.054226 0.690325 0.072 Uiso 1 1 d R U . . .
H25B H 0.682016 -0.120936 0.710525 0.072 Uiso 1 1 d R U . . .
O24 O -0.0924(7) 0.3049(9) 0.5782(9) 0.169(6) Uani 0.7 1 d . . P C 1
C51 C 1.0199(18) 0.5060(18) 0.3933(15) 0.072(6) Uani 0.3 1 d D . P A 2
H51A H 1.047250 0.542994 0.333281 0.108 Uiso 0.3 1 calc R U P A 2
H51B H 1.089659 0.489805 0.413529 0.108 Uiso 0.3 1 calc R U P A 2
H51C H 0.965915 0.553465 0.423765 0.108 Uiso 0.3 1 calc R U P A 2
O22 O 0.737(3) 0.363(3) 0.491(2) 0.060(3) Uani 0.3 1 d . U P A 2
C48 C 0.805(2) 0.1293(13) 0.4125(9) 0.051(5) Uani 0.35 1 d . . P B 2
H48 H 0.824832 0.203136 0.381110 0.061 Uiso 0.35 1 calc R U P B 2
N5 N 0.8806(14) 0.0715(13) 0.3987(10) 0.055(4) Uani 0.35 1 d D U P B 2
C43 C 0.827(2) -0.0498(17) 0.4340(16) 0.099(7) Uani 0.35 1 d D U P B 2
H43A H 0.759876 -0.055439 0.485603 0.149 Uiso 0.35 1 calc R U P B 2
H43B H 0.890075 -0.099896 0.445911 0.149 Uiso 0.35 1 calc R U P B 2
H43C H 0.798913 -0.069033 0.392283 0.149 Uiso 0.35 1 calc R U P B 2
C45 C 0.997(2) 0.060(2) 0.3437(19) 0.111(11) Uani 0.35 1 d . . P B 2
H45A H 0.989461 0.034470 0.297237 0.166 Uiso 0.35 1 calc R U P B 2
H45B H 1.041769 0.006339 0.374435 0.166 Uiso 0.35 1 calc R U P B 2
H45C H 1.040940 0.130395 0.321546 0.166 Uiso 0.35 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O16 2.290(3) . ?
Dy1 O22 2.30(4) . ?
Dy1 O12 2.320(2) . ?
Dy1 O21 2.335(13) . ?
Dy1 O19 2.347(2) . ?
Dy1 O2 2.398(2) . ?
Dy1 O18 2.411(3) . ?
Dy1 O20 2.417(3) . ?
Dy1 O17 2.423(3) . ?
O1 C18 1.353(4) . ?
O1 H1 0.8400 . ?
O2 C21 1.290(4) . ?
O3 C21 1.253(5) . ?
O4 C1 1.223(4) . ?
O5 C12 1.209(4) . ?
O6 C6 1.208(4) . ?
O7 C7 1.212(4) . ?
O8 C25 1.359(5) . ?
O8 H8 0.8921 . ?
O9 C28 1.291(4) . ?
O10 C28 1.247(4) . ?
O11 C39 1.357(4) . ?
O11 H11 0.8400 . ?
O12 C42 1.283(4) . ?
O13 C42 1.232(4) . ?
O14 C35 1.213(4) . ?
O15 C29 1.219(4) . ?
O16 C47 1.192(10) . ?
O16 C48 1.34(2) . ?
O17 H17A 0.8637 . ?
O17 H17B 0.8298 . ?
O18 H18A 0.8501 . ?
O18 H18B 0.8499 . ?
O19 H19A 0.8500 . ?
O19 H19B 0.8500 . ?
O20 H20A 0.8986 . ?
O20 H20B 0.8994 . ?
O21 H21A 0.9113 . ?
O21 H21B 0.9079 . ?
N1 C1 1.399(4) . ?
N1 C12 1.412(4) . ?
N1 C15 1.453(4) . ?
N2 C7 1.399(5) . ?
N2 C6 1.406(4) . ?
N2 C22 1.447(4) . ?
N3 C29 1.401(4) . ?
N3 C35 1.409(4) . ?
N3 C36 1.457(4) . ?
N4 C47 1.234(11) . ?
N4 C44 1.407(10) . ?
N4 C46 1.516(13) . ?
C1 C2 1.480(4) . ?
C27 C22 1.381(5) . ?
C27 C26 1.398(5) . ?
C27 H27 0.9500 . ?
C2 C3 1.373(5) . ?
C2 C13 1.416(4) . ?
C3 C4 1.406(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C14 1.400(5) . ?
C5 C6 1.488(4) . ?
C7 C8 1.487(5) . ?
C8 C9 1.375(5) . ?
C8 C14 1.406(4) . ?
C9 C10 1.407(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C13 1.408(4) . ?
C11 C12 1.487(4) . ?
C13 C14 1.418(4) . ?
C15 C20 1.369(5) . ?
C15 C16 1.397(5) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.412(5) . ?
C19 C20 1.396(5) . ?
C19 C21 1.488(5) . ?
C20 H20 0.9500 . ?
C22 C23 1.397(5) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(5) . ?
C26 C28 1.499(5) . ?
C35 C33 1.483(4) 2_547 ?
C29 C30 1.491(4) . ?
C30 C31 1.372(5) . ?
C30 C34 1.402(5) 2_547 ?
C31 C32 1.411(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(4) . ?
C34 C34 1.419(6) 2_547 ?
C36 C41 1.382(4) . ?
C36 C37 1.390(5) . ?
C37 C38 1.387(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(5) . ?
C40 C41 1.399(4) . ?
C40 C42 1.505(4) . ?
C41 H41 0.9500 . ?
C47 H47 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C53 N7 1.569(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O23 H23A 0.8696 . ?
O23 H23B 0.8708 . ?
N7 C52 1.211(13) . ?
N7 C54 1.513(14) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52 O24 1.197(13) . ?
C52 H52 0.9500 . ?
N6 C49 1.348(15) . ?
N6 C50 1.438(16) . ?
N6 C51 1.559(17) . ?
C49 O22 1.18(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O25 H25A 0.8499 . ?
O25 H25B 0.8501 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C48 N5 1.12(2) . ?
C48 H48 0.9500 . ?
N5 C45 1.42(3) . ?
N5 C43 1.583(17) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Dy1 O22 96.6(8) . . ?
O16 Dy1 O12 104.83(10) . . ?
O22 Dy1 O12 139.6(10) . . ?
O16 Dy1 O21 85.6(3) . . ?
O12 Dy1 O21 142.6(4) . . ?
O16 Dy1 O19 145.79(10) . . ?
O22 Dy1 O19 97.9(8) . . ?
O12 Dy1 O19 83.24(9) . . ?
O21 Dy1 O19 108.3(3) . . ?
O16 Dy1 O2 80.80(10) . . ?
O22 Dy1 O2 71.6(10) . . ?
O12 Dy1 O2 144.85(9) . . ?
O21 Dy1 O2 71.6(4) . . ?
O19 Dy1 O2 74.73(9) . . ?
O16 Dy1 O18 145.11(11) . . ?
O22 Dy1 O18 69.9(9) . . ?
O12 Dy1 O18 73.04(9) . . ?
O21 Dy1 O18 78.2(3) . . ?
O19 Dy1 O18 69.09(9) . . ?
O2 Dy1 O18 121.57(8) . . ?
O16 Dy1 O20 73.39(10) . . ?
O22 Dy1 O20 144.0(10) . . ?
O12 Dy1 O20 75.81(9) . . ?
O21 Dy1 O20 140.9(4) . . ?
O19 Dy1 O20 76.70(9) . . ?
O2 Dy1 O20 72.71(9) . . ?
O18 Dy1 O20 135.70(10) . . ?
O16 Dy1 O17 73.52(12) . . ?
O22 Dy1 O17 76.4(9) . . ?
O12 Dy1 O17 77.44(11) . . ?
O21 Dy1 O17 71.2(4) . . ?
O19 Dy1 O17 140.18(11) . . ?
O2 Dy1 O17 135.89(11) . . ?
O18 Dy1 O17 72.06(11) . . ?
O20 Dy1 O17 129.77(11) . . ?
C18 O1 H1 109.5 . . ?
C21 O2 Dy1 134.0(2) . . ?
C25 O8 H8 95.3 . . ?
C39 O11 H11 109.5 . . ?
C42 O12 Dy1 136.7(2) . . ?
C47 O16 Dy1 154.3(6) . . ?
C48 O16 Dy1 125.0(7) . . ?
Dy1 O17 H17A 119.9 . . ?
Dy1 O17 H17B 138.8 . . ?
H17A O17 H17B 101.2 . . ?
Dy1 O18 H18A 112.3 . . ?
Dy1 O18 H18B 112.5 . . ?
H18A O18 H18B 110.1 . . ?
Dy1 O19 H19A 112.8 . . ?
Dy1 O19 H19B 112.5 . . ?
H19A O19 H19B 110.3 . . ?
Dy1 O20 H20A 110.9 . . ?
Dy1 O20 H20B 110.8 . . ?
H20A O20 H20B 103.1 . . ?
Dy1 O21 H21A 111.4 . . ?
Dy1 O21 H21B 109.9 . . ?
H21A O21 H21B 102.2 . . ?
C1 N1 C12 123.7(3) . . ?
C1 N1 C15 117.8(3) . . ?
C12 N1 C15 118.4(3) . . ?
C7 N2 C6 124.5(3) . . ?
C7 N2 C22 117.4(3) . . ?
C6 N2 C22 118.0(3) . . ?
C29 N3 C35 124.6(3) . . ?
C29 N3 C36 118.0(3) . . ?
C35 N3 C36 117.3(3) . . ?
C47 N4 C44 128.3(8) . . ?
C47 N4 C46 114.3(8) . . ?
C44 N4 C46 117.1(7) . . ?
O4 C1 N1 121.1(3) . . ?
O4 C1 C2 120.7(3) . . ?
N1 C1 C2 118.2(3) . . ?
C22 C27 C26 120.8(3) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C3 C2 C13 120.7(3) . . ?
C3 C2 C1 120.0(3) . . ?
C13 C2 C1 119.3(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C14 120.3(3) . . ?
C4 C5 C6 119.7(3) . . ?
C14 C5 C6 120.0(3) . . ?
O6 C6 N2 121.2(3) . . ?
O6 C6 C5 122.0(3) . . ?
N2 C6 C5 116.8(3) . . ?
O7 C7 N2 120.7(3) . . ?
O7 C7 C8 122.1(3) . . ?
N2 C7 C8 117.2(3) . . ?
C9 C8 C14 120.4(3) . . ?
C9 C8 C7 120.0(3) . . ?
C14 C8 C7 119.6(3) . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C13 119.5(3) . . ?
C10 C11 C12 120.3(3) . . ?
C13 C11 C12 120.2(3) . . ?
O5 C12 N1 120.9(3) . . ?
O5 C12 C11 122.2(3) . . ?
N1 C12 C11 116.9(3) . . ?
C11 C13 C2 120.9(3) . . ?
C11 C13 C14 120.3(3) . . ?
C2 C13 C14 118.7(3) . . ?
C5 C14 C8 121.5(3) . . ?
C5 C14 C13 119.8(3) . . ?
C8 C14 C13 118.7(3) . . ?
C20 C15 C16 120.5(3) . . ?
C20 C15 N1 119.9(3) . . ?
C16 C15 N1 119.4(3) . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
O1 C18 C17 117.7(3) . . ?
O1 C18 C19 122.6(3) . . ?
C17 C18 C19 119.7(3) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 C21 120.0(3) . . ?
C18 C19 C21 121.3(3) . . ?
C15 C20 C19 120.9(3) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
O3 C21 O2 123.4(3) . . ?
O3 C21 C19 119.2(3) . . ?
O2 C21 C19 117.4(3) . . ?
C27 C22 C23 119.9(3) . . ?
C27 C22 N2 120.2(3) . . ?
C23 C22 N2 119.9(3) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
O8 C25 C24 118.9(3) . . ?
O8 C25 C26 120.7(3) . . ?
C24 C25 C26 120.3(3) . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 C28 120.7(3) . . ?
C25 C26 C28 120.6(3) . . ?
O10 C28 O9 122.9(3) . . ?
O10 C28 C26 120.1(3) . . ?
O9 C28 C26 116.9(3) . . ?
O14 C35 N3 120.8(3) . . ?
O14 C35 C33 122.3(3) . 2_547 ?
N3 C35 C33 116.9(3) . 2_547 ?
O15 C29 N3 121.0(3) . . ?
O15 C29 C30 122.2(3) . . ?
N3 C29 C30 116.8(3) . . ?
C31 C30 C34 120.8(3) . 2_547 ?
C31 C30 C29 119.5(3) . . ?
C34 C30 C29 119.6(3) 2_547 . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 C35 119.4(3) . 2_547 ?
C34 C33 C35 119.5(3) . 2_547 ?
C30 C34 C33 121.8(3) 2_547 . ?
C30 C34 C34 119.4(4) 2_547 2_547 ?
C33 C34 C34 118.7(4) . 2_547 ?
C41 C36 C37 120.3(3) . . ?
C41 C36 N3 119.5(3) . . ?
C37 C36 N3 120.1(3) . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
O11 C39 C40 122.1(3) . . ?
O11 C39 C38 117.2(3) . . ?
C40 C39 C38 120.7(3) . . ?
C39 C40 C41 118.8(3) . . ?
C39 C40 C42 122.6(3) . . ?
C41 C40 C42 118.6(3) . . ?
C36 C41 C40 120.5(3) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
O13 C42 O12 124.3(3) . . ?
O13 C42 C40 120.5(3) . . ?
O12 C42 C40 115.2(3) . . ?
O16 C47 N4 138.1(10) . . ?
O16 C47 H47 111.0 . . ?
N4 C47 H47 111.0 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H23A O23 H23B 104.5 . . ?
C52 N7 C54 124.2(12) . . ?
C52 N7 C53 111.9(10) . . ?
C54 N7 C53 123.9(9) . . ?
N7 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N7 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O24 C52 N7 113.3(13) . . ?
O24 C52 H52 123.4 . . ?
N7 C52 H52 123.4 . . ?
C49 N6 C50 118.4(15) . . ?
C49 N6 C51 111.3(15) . . ?
C50 N6 C51 129.9(15) . . ?
O22 C49 N6 156(3) . . ?
O22 C49 H49 102.2 . . ?
N6 C49 H49 102.2 . . ?
N6 C50 H50A 109.5 . . ?
N6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H25A O25 H25B 108.5 . . ?
N6 C51 H51A 109.5 . . ?
N6 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N6 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 O22 Dy1 154(3) . . ?
N5 C48 O16 131.2(16) . . ?
N5 C48 H48 114.4 . . ?
O16 C48 H48 114.4 . . ?
C48 N5 C45 145(2) . . ?
C48 N5 C43 109.0(18) . . ?
C45 N5 C43 103.0(18) . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
C12 N1 C1 O4 171.9(3) . . . . ?
C15 N1 C1 O4 -4.1(5) . . . . ?
C12 N1 C1 C2 -6.7(5) . . . . ?
C15 N1 C1 C2 177.4(3) . . . . ?
O4 C1 C2 C3 8.0(5) . . . . ?
N1 C1 C2 C3 -173.4(3) . . . . ?
O4 C1 C2 C13 -170.1(3) . . . . ?
N1 C1 C2 C13 8.5(4) . . . . ?
C13 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C3 C4 -177.6(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C14 -0.5(5) . . . . ?
C3 C4 C5 C6 177.8(3) . . . . ?
C7 N2 C6 O6 179.3(3) . . . . ?
C22 N2 C6 O6 1.9(5) . . . . ?
C7 N2 C6 C5 -0.4(5) . . . . ?
C22 N2 C6 C5 -177.7(3) . . . . ?
C4 C5 C6 O6 -1.1(5) . . . . ?
C14 C5 C6 O6 177.2(3) . . . . ?
C4 C5 C6 N2 178.6(3) . . . . ?
C14 C5 C6 N2 -3.1(4) . . . . ?
C6 N2 C7 O7 -173.1(4) . . . . ?
C22 N2 C7 O7 4.2(5) . . . . ?
C6 N2 C7 C8 5.2(5) . . . . ?
C22 N2 C7 C8 -177.4(3) . . . . ?
O7 C7 C8 C9 -7.7(6) . . . . ?
N2 C7 C8 C9 174.0(3) . . . . ?
O7 C7 C8 C14 171.4(4) . . . . ?
N2 C7 C8 C14 -6.9(5) . . . . ?
C14 C8 C9 C10 -3.4(5) . . . . ?
C7 C8 C9 C10 175.7(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C13 2.0(5) . . . . ?
C9 C10 C11 C12 -175.2(3) . . . . ?
C1 N1 C12 O5 179.0(3) . . . . ?
C15 N1 C12 O5 -5.1(5) . . . . ?
C1 N1 C12 C11 -1.6(4) . . . . ?
C15 N1 C12 C11 174.3(3) . . . . ?
C10 C11 C12 O5 5.2(5) . . . . ?
C13 C11 C12 O5 -172.1(3) . . . . ?
C10 C11 C12 N1 -174.2(3) . . . . ?
C13 C11 C12 N1 8.5(4) . . . . ?
C10 C11 C13 C2 175.9(3) . . . . ?
C12 C11 C13 C2 -6.8(4) . . . . ?
C10 C11 C13 C14 -2.2(5) . . . . ?
C12 C11 C13 C14 175.1(3) . . . . ?
C3 C2 C13 C11 -179.9(3) . . . . ?
C1 C2 C13 C11 -1.8(4) . . . . ?
C3 C2 C13 C14 -1.7(4) . . . . ?
C1 C2 C13 C14 176.4(3) . . . . ?
C4 C5 C14 C8 179.6(3) . . . . ?
C6 C5 C14 C8 1.3(5) . . . . ?
C4 C5 C14 C13 -0.7(5) . . . . ?
C6 C5 C14 C13 -179.0(3) . . . . ?
C9 C8 C14 C5 -177.2(3) . . . . ?
C7 C8 C14 C5 3.7(5) . . . . ?
C9 C8 C14 C13 3.1(5) . . . . ?
C7 C8 C14 C13 -176.0(3) . . . . ?
C11 C13 C14 C5 180.0(3) . . . . ?
C2 C13 C14 C5 1.8(4) . . . . ?
C11 C13 C14 C8 -0.3(4) . . . . ?
C2 C13 C14 C8 -178.5(3) . . . . ?
C1 N1 C15 C20 -58.1(4) . . . . ?
C12 N1 C15 C20 125.7(3) . . . . ?
C1 N1 C15 C16 117.8(3) . . . . ?
C12 N1 C15 C16 -58.4(4) . . . . ?
C20 C15 C16 C17 1.8(5) . . . . ?
N1 C15 C16 C17 -174.1(3) . . . . ?
C15 C16 C17 C18 1.8(5) . . . . ?
C16 C17 C18 O1 175.3(3) . . . . ?
C16 C17 C18 C19 -3.7(5) . . . . ?
O1 C18 C19 C20 -176.9(3) . . . . ?
C17 C18 C19 C20 2.1(5) . . . . ?
O1 C18 C19 C21 0.5(5) . . . . ?
C17 C18 C19 C21 179.4(3) . . . . ?
C16 C15 C20 C19 -3.4(5) . . . . ?
N1 C15 C20 C19 172.5(3) . . . . ?
C18 C19 C20 C15 1.4(5) . . . . ?
C21 C19 C20 C15 -175.9(3) . . . . ?
Dy1 O2 C21 O3 14.0(6) . . . . ?
Dy1 O2 C21 C19 -167.2(2) . . . . ?
C20 C19 C21 O3 -6.4(5) . . . . ?
C18 C19 C21 O3 176.3(3) . . . . ?
C20 C19 C21 O2 174.7(3) . . . . ?
C18 C19 C21 O2 -2.6(5) . . . . ?
C26 C27 C22 C23 2.6(5) . . . . ?
C26 C27 C22 N2 -175.3(3) . . . . ?
C7 N2 C22 C27 58.4(4) . . . . ?
C6 N2 C22 C27 -124.1(3) . . . . ?
C7 N2 C22 C23 -119.5(4) . . . . ?
C6 N2 C22 C23 58.0(4) . . . . ?
C27 C22 C23 C24 -2.2(6) . . . . ?
N2 C22 C23 C24 175.7(4) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C23 C24 C25 O8 -176.0(4) . . . . ?
C23 C24 C25 C26 2.7(7) . . . . ?
C22 C27 C26 C25 -0.5(6) . . . . ?
C22 C27 C26 C28 178.1(3) . . . . ?
O8 C25 C26 C27 176.5(4) . . . . ?
C24 C25 C26 C27 -2.2(6) . . . . ?
O8 C25 C26 C28 -2.1(6) . . . . ?
C24 C25 C26 C28 179.2(4) . . . . ?
C27 C26 C28 O10 1.1(5) . . . . ?
C25 C26 C28 O10 179.6(4) . . . . ?
C27 C26 C28 O9 -176.7(3) . . . . ?
C25 C26 C28 O9 1.9(6) . . . . ?
C29 N3 C35 O14 173.1(3) . . . . ?
C36 N3 C35 O14 -3.4(5) . . . . ?
C29 N3 C35 C33 -6.3(5) . . . 2_547 ?
C36 N3 C35 C33 177.2(3) . . . 2_547 ?
C35 N3 C29 O15 178.7(3) . . . . ?
C36 N3 C29 O15 -4.9(5) . . . . ?
C35 N3 C29 C30 -1.5(5) . . . . ?
C36 N3 C29 C30 174.9(3) . . . . ?
O15 C29 C30 C31 5.0(5) . . . . ?
N3 C29 C30 C31 -174.7(3) . . . . ?
O15 C29 C30 C34 -173.4(3) . . . 2_547 ?
N3 C29 C30 C34 6.8(4) . . . 2_547 ?
C34 C30 C31 C32 1.6(5) 2_547 . . . ?
C29 C30 C31 C32 -176.8(3) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 -2.7(5) . . . . ?
C31 C32 C33 C35 175.1(3) . . . 2_547 ?
C32 C33 C34 C30 -178.1(3) . . . 2_547 ?
C35 C33 C34 C30 4.1(5) 2_547 . . 2_547 ?
C32 C33 C34 C34 3.1(6) . . . 2_547 ?
C35 C33 C34 C34 -174.6(4) 2_547 . . 2_547 ?
C29 N3 C36 C41 126.9(3) . . . . ?
C35 N3 C36 C41 -56.4(4) . . . . ?
C29 N3 C36 C37 -55.3(4) . . . . ?
C35 N3 C36 C37 121.4(3) . . . . ?
C41 C36 C37 C38 -0.1(5) . . . . ?
N3 C36 C37 C38 -177.9(3) . . . . ?
C36 C37 C38 C39 0.9(5) . . . . ?
C37 C38 C39 O11 179.5(3) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
O11 C39 C40 C41 179.2(3) . . . . ?
C38 C39 C40 C41 -1.0(5) . . . . ?
O11 C39 C40 C42 0.2(5) . . . . ?
C38 C39 C40 C42 -179.9(3) . . . . ?
C37 C36 C41 C40 -1.2(5) . . . . ?
N3 C36 C41 C40 176.6(3) . . . . ?
C39 C40 C41 C36 1.7(5) . . . . ?
C42 C40 C41 C36 -179.3(3) . . . . ?
Dy1 O12 C42 O13 10.4(6) . . . . ?
Dy1 O12 C42 C40 -170.5(2) . . . . ?
C39 C40 C42 O13 -175.4(3) . . . . ?
C41 C40 C42 O13 5.6(5) . . . . ?
C39 C40 C42 O12 5.4(5) . . . . ?
C41 C40 C42 O12 -173.5(3) . . . . ?
Dy1 O16 C47 N4 122.9(14) . . . . ?
C44 N4 C47 O16 -170.5(11) . . . . ?
C46 N4 C47 O16 17.1(18) . . . . ?
C54 N7 C52 O24 24.3(17) . . . . ?
C53 N7 C52 O24 -154.1(11) . . . . ?
C50 N6 C49 O22 -8(7) . . . . ?
C51 N6 C49 O22 178(6) . . . . ?
N6 C49 O22 Dy1 -8(12) . . . . ?
Dy1 O16 C48 N5 152.2(19) . . . . ?
O16 C48 N5 C45 170(3) . . . . ?
O16 C48 N5 C43 16(3) . . . . ?

_refine_diff_density_max         2.002
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.116



####################################################################### 
# 
# 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_xiaoman-erwei-dycl3-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2369947'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H15 Dy N2 O12, 2(H2 O)'
_chemical_formula_sum            'C28 H19 Dy N2 O14'
_chemical_formula_weight         769.95
_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'
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                   8.8770(3)
_cell_length_b                   37.7347(9)
_cell_length_c                   8.9024(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.789(5)
_cell_angle_gamma                90
_cell_volume                     2587.99(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14951
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.9370
_cell_measurement_theta_min      2.6840
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.648
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  81.00   0.50    8.54    --    6.35  19.00 150.00  114
  2  ω    -16.00  68.00   0.50    8.54    --    6.35  77.00-150.00  168
  3  ω     -8.00  74.00   0.50    8.54    --    6.35  57.00   0.00  164
  4  ω      1.00  69.00   0.50    8.54    --    6.35  37.00 120.00  136
  5  ω    -14.00  33.00   0.50    8.54    --    6.35 -99.00   0.00   94
  6  ω    -34.00  10.00   0.50    8.54    --    6.35 -37.00-180.00   88
  7  ω    -34.00  -9.00   0.50    8.54    --    6.35 -57.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0005012000
_diffrn_orient_matrix_UB_12      -0.0167000000
_diffrn_orient_matrix_UB_13      -0.0363776000
_diffrn_orient_matrix_UB_21      -0.0433287000
_diffrn_orient_matrix_UB_22      0.0075725000
_diffrn_orient_matrix_UB_23      -0.0840187000
_diffrn_orient_matrix_UB_31      0.0812134000
_diffrn_orient_matrix_UB_32      0.0041482000
_diffrn_orient_matrix_UB_33      0.0071293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5113
_reflns_number_total             5955
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0107P)²+14.0707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C16(H16), C17(H17), C23(H23),
 C26(H26), C27(H27)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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 0.07144(2) 0.26570(2) 0.42488(3) 0.01139(6) Uani 1 1 d . . . . .
O1 O 0.2169(4) 0.29522(8) 0.3187(4) 0.0154(6) Uani 1 1 d . . . . .
O2 O 0.3749(4) 0.26796(8) 0.6481(4) 0.0130(6) Uani 1 1 d . . . . .
O3 O 0.6442(4) 0.28509(8) 0.8082(4) 0.0167(7) Uani 1 1 d . . . . .
O4 O 0.4806(4) 0.43734(8) 0.6220(5) 0.0215(7) Uani 1 1 d . . . . .
O5 O 0.8906(4) 0.37908(8) 0.5514(4) 0.0163(6) Uani 1 1 d . . . . .
O6 O 1.0514(4) 0.58308(8) 0.9722(4) 0.0175(7) Uani 1 1 d . . . . .
O7 O 1.3717(4) 0.53798(8) 0.7433(4) 0.0161(6) Uani 1 1 d . . . . .
O8 O 1.6598(4) 0.67706(8) 1.0609(4) 0.0155(6) Uani 1 1 d . . . . .
H8 H 1.607518 0.695557 1.008388 0.023 Uiso 1 1 calc R U . . .
O9 O 1.3894(4) 0.71684(8) 0.8948(4) 0.0147(6) Uani 1 1 d . . . . .
O10 O 1.1260(4) 0.69177(8) 0.7510(4) 0.0155(6) Uani 1 1 d . . . . .
O11 O 0.0901(4) 0.31318(8) 0.6061(4) 0.0193(7) Uani 1 1 d . . . . .
H11A H 0.157600 0.315000 0.717478 0.029 Uiso 1 1 d R U . . .
H11B H 0.017630 0.330720 0.579038 0.029 Uiso 1 1 d R U . . .
O12 O -0.1759(4) 0.25557(8) 0.4574(4) 0.0171(7) Uani 1 1 d . . . . .
H12A H -0.286502 0.259625 0.387798 0.026 Uiso 1 1 d R U . . .
H12B H -0.172263 0.255845 0.553478 0.026 Uiso 1 1 d R U . . .
N1 N 0.6849(4) 0.40767(9) 0.5886(5) 0.0117(7) Uani 1 1 d . . . . .
N2 N 1.2148(4) 0.56068(9) 0.8606(5) 0.0111(7) Uani 1 1 d . . . . .
C1 C 0.4683(5) 0.32079(11) 0.5613(6) 0.0133(8) Uani 1 1 d . . . . .
C2 C 0.3289(5) 0.32181(11) 0.3888(6) 0.0133(8) Uani 1 1 d . . . . .
C3 C 0.3136(6) 0.35160(12) 0.2863(6) 0.0165(9) Uani 1 1 d . . . . .
H3 H 0.220340 0.352904 0.170533 0.020 Uiso 1 1 calc R U . . .
C4 C 0.4326(6) 0.37880(12) 0.3524(6) 0.0175(9) Uani 1 1 d . . . . .
H4 H 0.421853 0.398536 0.281435 0.021 Uiso 1 1 calc R U . . .
C5 C 0.5685(5) 0.37749(11) 0.5226(6) 0.0118(8) Uani 1 1 d . . . . .
C6 C 0.5880(5) 0.34908(11) 0.6263(6) 0.0130(8) Uani 1 1 d . . . . .
H6 H 0.682071 0.348388 0.741853 0.016 Uiso 1 1 calc R U . . .
C7 C 0.4975(5) 0.28995(11) 0.6764(6) 0.0125(8) Uani 1 1 d . . . . .
C8 C 0.6237(6) 0.43754(11) 0.6359(6) 0.0144(9) Uani 1 1 d . . . . .
C9 C 0.7404(5) 0.46878(11) 0.7021(6) 0.0129(8) Uani 1 1 d . . . . .
C10 C 0.6938(5) 0.49775(11) 0.7648(6) 0.0143(8) Uani 1 1 d . . . . .
H10 H 0.587133 0.497567 0.765461 0.017 Uiso 1 1 calc R U . . .
C11 C 0.8035(6) 0.52762(11) 0.8278(6) 0.0153(9) Uani 1 1 d . . . . .
H11 H 0.772784 0.547004 0.875273 0.018 Uiso 1 1 calc R U . . .
C12 C 0.9552(5) 0.52880(11) 0.8207(6) 0.0121(8) Uani 1 1 d . . . . .
C13 C 1.0726(5) 0.55969(11) 0.8908(5) 0.0133(9) Uani 1 1 d . . . . .
C14 C 1.2547(5) 0.53416(11) 0.7758(5) 0.0128(8) Uani 1 1 d . . . . .
C15 C 1.1483(5) 0.50129(11) 0.7296(5) 0.0116(8) Uani 1 1 d . . . . .
C16 C 1.1900(5) 0.47298(11) 0.6589(5) 0.0123(8) Uani 1 1 d . . . . .
H16 H 1.286136 0.474646 0.639974 0.015 Uiso 1 1 calc R U . . .
C17 C 1.0909(5) 0.44163(11) 0.6146(5) 0.0116(8) Uani 1 1 d . . . . .
H17 H 1.123425 0.421899 0.570686 0.014 Uiso 1 1 calc R U . . .
C18 C 0.9467(5) 0.43946(11) 0.6346(5) 0.0115(8) Uani 1 1 d . . . . .
C19 C 0.8429(5) 0.40617(11) 0.5888(5) 0.0121(8) Uani 1 1 d . . . . .
C20 C 0.8954(5) 0.46927(11) 0.6959(5) 0.0110(8) Uani 1 1 d . . . . .
C21 C 1.0006(5) 0.49988(11) 0.7502(5) 0.0112(8) Uani 1 1 d . . . . .
C22 C 1.3265(5) 0.59158(11) 0.9172(6) 0.0124(8) Uani 1 1 d . . . . .
C23 C 1.2575(5) 0.62464(11) 0.8571(6) 0.0129(8) Uani 1 1 d . . . . .
H23 H 1.136185 0.627272 0.781498 0.015 Uiso 1 1 calc R U . . .
C24 C 1.3658(5) 0.65441(11) 0.9070(5) 0.0123(8) Uani 1 1 d . . . . .
C25 C 1.5446(5) 0.64980(11) 1.0137(5) 0.0126(8) Uani 1 1 d . . . . .
C26 C 1.6132(5) 0.61618(11) 1.0748(6) 0.0155(9) Uani 1 1 d . . . . .
H26 H 1.734663 0.613217 1.148268 0.019 Uiso 1 1 calc R U . . .
C27 C 1.5044(5) 0.58732(11) 1.0285(6) 0.0156(9) Uani 1 1 d . . . . .
H27 H 1.550399 0.564496 1.072262 0.019 Uiso 1 1 calc R U . . .
C33 C 1.2867(5) 0.68987(11) 0.8453(5) 0.0132(8) Uani 1 1 d . . . . .
O13 O -0.0428(4) 0.25028(9) 0.7968(4) 0.0240(7) Uani 1 1 d . . . . .
H13A H -0.025334 0.269673 0.851049 0.036 Uiso 1 1 d R U . . .
H13B H -0.115004 0.238923 0.816119 0.036 Uiso 1 1 d R U . . .
O14 O -0.0134(5) 0.31050(10) 0.9619(5) 0.0338(9) Uani 1 1 d . . . . .
H14A H -0.116343 0.310708 0.951004 0.051 Uiso 1 1 d R U . . .
H14B H 0.056917 0.307988 1.072404 0.051 Uiso 1 1 d 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 2.239(3) . ?
Dy1 O2 2.541(3) 4_565 ?
Dy1 O2 2.428(3) . ?
Dy1 O3 2.416(3) 4_565 ?
Dy1 O9 2.354(3) 2_646 ?
Dy1 O10 2.318(3) 3_666 ?
Dy1 O11 2.361(3) . ?
Dy1 O12 2.384(3) . ?
Dy1 C7 2.880(4) 4_565 ?
O1 C2 1.330(5) . ?
O2 C7 1.291(5) . ?
O3 C7 1.260(5) . ?
O4 C8 1.213(5) . ?
O5 C19 1.215(5) . ?
O6 C13 1.214(5) . ?
O7 C14 1.218(5) . ?
O8 H8 0.8400 . ?
O8 C25 1.361(5) . ?
O9 C33 1.289(5) . ?
O10 C33 1.246(5) . ?
O11 H11A 0.8697 . ?
O11 H11B 0.8693 . ?
O12 H12A 0.8758 . ?
O12 H12B 0.8395 . ?
N1 C5 1.451(5) . ?
N1 C8 1.404(5) . ?
N1 C19 1.403(5) . ?
N2 C13 1.416(5) . ?
N2 C14 1.400(5) . ?
N2 C22 1.449(5) . ?
C1 C2 1.415(6) . ?
C1 C6 1.412(6) . ?
C1 C7 1.486(6) . ?
C2 C3 1.411(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C5 C6 1.368(6) . ?
C6 H6 0.9500 . ?
C8 C9 1.484(6) . ?
C9 C10 1.381(6) . ?
C9 C20 1.404(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(6) . ?
C12 C13 1.479(6) . ?
C12 C21 1.414(6) . ?
C14 C15 1.488(6) . ?
C15 C16 1.381(6) . ?
C15 C21 1.412(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(6) . ?
C18 C19 1.490(6) . ?
C18 C20 1.420(6) . ?
C20 C21 1.412(6) . ?
C22 C23 1.375(6) . ?
C22 C27 1.395(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(6) . ?
C24 C25 1.398(6) . ?
C24 C33 1.484(6) . ?
C25 C26 1.395(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(6) . ?
C27 H27 0.9500 . ?
O13 H13A 0.8473 . ?
O13 H13B 0.8566 . ?
O14 H14A 0.8699 . ?
O14 H14B 0.8698 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 95.83(10) . 4_565 ?
O1 Dy1 O2 71.95(10) . . ?
O1 Dy1 O3 83.09(11) . 4_565 ?
O1 Dy1 O9 139.18(10) . 2_646 ?
O1 Dy1 O10 76.80(11) . 3_666 ?
O1 Dy1 O11 92.96(11) . . ?
O1 Dy1 O12 152.89(11) . . ?
O1 Dy1 C7 89.86(11) . 4_565 ?
O2 Dy1 O2 139.42(9) . 4_565 ?
O2 Dy1 C7 113.03(11) . 4_565 ?
O2 Dy1 C7 26.62(10) 4_565 4_565 ?
O3 Dy1 O2 52.27(9) 4_565 4_565 ?
O3 Dy1 O2 87.41(10) 4_565 . ?
O3 Dy1 C7 25.67(11) 4_565 4_565 ?
O9 Dy1 O2 93.87(10) 2_646 4_565 ?
O9 Dy1 O2 75.01(10) 2_646 . ?
O9 Dy1 O3 72.04(11) 2_646 4_565 ?
O9 Dy1 O11 101.05(11) 2_646 . ?
O9 Dy1 O12 67.93(10) 2_646 . ?
O9 Dy1 C7 81.54(11) 2_646 4_565 ?
O10 Dy1 O2 133.46(10) 3_666 . ?
O10 Dy1 O2 76.50(10) 3_666 4_565 ?
O10 Dy1 O3 122.21(11) 3_666 4_565 ?
O10 Dy1 O9 143.96(10) 3_666 2_646 ?
O10 Dy1 O11 73.08(11) 3_666 . ?
O10 Dy1 O12 76.11(11) 3_666 . ?
O10 Dy1 C7 100.30(11) 3_666 4_565 ?
O11 Dy1 O2 75.01(10) . . ?
O11 Dy1 O2 145.40(10) . 4_565 ?
O11 Dy1 O3 162.33(10) . 4_565 ?
O11 Dy1 O12 78.16(11) . . ?
O11 Dy1 C7 171.96(11) . 4_565 ?
O12 Dy1 O2 128.35(10) . . ?
O12 Dy1 O2 78.90(10) . 4_565 ?
O12 Dy1 O3 112.59(11) . 4_565 ?
O12 Dy1 C7 95.99(11) . 4_565 ?
C2 O1 Dy1 129.1(3) . . ?
Dy1 O2 Dy1 136.42(12) . 4_666 ?
C7 O2 Dy1 131.9(3) . . ?
C7 O2 Dy1 91.5(2) . 4_666 ?
C7 O3 Dy1 98.2(2) . 4_666 ?
C25 O8 H8 109.5 . . ?
C33 O9 Dy1 133.7(3) . 2_656 ?
C33 O10 Dy1 136.3(3) . 3_666 ?
Dy1 O11 H11A 127.8 . . ?
Dy1 O11 H11B 126.7 . . ?
H11A O11 H11B 104.6 . . ?
Dy1 O12 H12A 131.5 . . ?
Dy1 O12 H12B 123.4 . . ?
H12A O12 H12B 100.4 . . ?
C8 N1 C5 116.6(3) . . ?
C19 N1 C5 118.7(3) . . ?
C19 N1 C8 124.6(3) . . ?
C13 N2 C22 118.4(3) . . ?
C14 N2 C13 124.8(3) . . ?
C14 N2 C22 116.8(3) . . ?
C2 C1 C7 121.9(4) . . ?
C6 C1 C2 119.9(4) . . ?
C6 C1 C7 118.1(4) . . ?
O1 C2 C1 122.4(4) . . ?
O1 C2 C3 119.2(4) . . ?
C3 C2 C1 118.3(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 N1 118.0(4) . . ?
C6 C5 N1 121.1(4) . . ?
C6 C5 C4 120.9(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
O2 C7 Dy1 61.9(2) . 4_666 ?
O2 C7 C1 121.9(4) . . ?
O3 C7 Dy1 56.1(2) . 4_666 ?
O3 C7 O2 118.0(4) . . ?
O3 C7 C1 120.1(4) . . ?
C1 C7 Dy1 175.0(3) . 4_666 ?
O4 C8 N1 120.4(4) . . ?
O4 C8 C9 122.3(4) . . ?
N1 C8 C9 117.3(4) . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 C20 120.1(4) . . ?
C20 C9 C8 119.9(4) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 C21 119.7(4) . . ?
C21 C12 C13 119.9(4) . . ?
O6 C13 N2 120.7(4) . . ?
O6 C13 C12 122.6(4) . . ?
N2 C13 C12 116.6(4) . . ?
O7 C14 N2 121.1(4) . . ?
O7 C14 C15 122.1(4) . . ?
N2 C14 C15 116.7(4) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 C21 120.4(4) . . ?
C21 C15 C14 119.9(4) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 C20 119.9(4) . . ?
C20 C18 C19 120.0(4) . . ?
O5 C19 N1 121.2(4) . . ?
O5 C19 C18 122.2(4) . . ?
N1 C19 C18 116.6(4) . . ?
C9 C20 C18 120.8(4) . . ?
C9 C20 C21 119.5(4) . . ?
C21 C20 C18 119.7(4) . . ?
C15 C21 C12 121.1(4) . . ?
C20 C21 C12 119.8(4) . . ?
C20 C21 C15 119.1(4) . . ?
C23 C22 N2 120.0(4) . . ?
C23 C22 C27 120.6(4) . . ?
C27 C22 N2 119.4(4) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C33 118.8(4) . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 C33 122.2(4) . . ?
O8 C25 C24 122.7(4) . . ?
O8 C25 C26 116.8(4) . . ?
C26 C25 C24 120.4(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
O9 C33 C24 117.4(4) . . ?
O10 C33 O9 124.3(4) . . ?
O10 C33 C24 118.3(4) . . ?
H13A O13 H13B 105.1 . . ?
H14A O14 H14B 104.5 . . ?

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 C2 C1 48.7(5) . . . . ?
Dy1 O1 C2 C3 -134.1(3) . . . . ?
Dy1 O2 C7 Dy1 175.4(3) . . . 4_666 ?
Dy1 O2 C7 O3 2.3(4) 4_666 . . . ?
Dy1 O2 C7 O3 177.7(3) . . . . ?
Dy1 O2 C7 C1 -0.7(6) . . . . ?
Dy1 O2 C7 C1 -176.1(4) 4_666 . . . ?
Dy1 O3 C7 O2 -2.4(4) 4_666 . . . ?
Dy1 O3 C7 C1 176.0(3) 4_666 . . . ?
Dy1 O9 C33 O10 66.0(6) 2_656 . . . ?
Dy1 O9 C33 C24 -113.2(4) 2_656 . . . ?
Dy1 O10 C33 O9 14.2(7) 3_666 . . . ?
Dy1 O10 C33 C24 -166.6(3) 3_666 . . . ?
O1 C2 C3 C4 -176.8(4) . . . . ?
O4 C8 C9 C10 5.8(7) . . . . ?
O4 C8 C9 C20 -172.3(4) . . . . ?
O7 C14 C15 C16 4.8(6) . . . . ?
O7 C14 C15 C21 -172.0(4) . . . . ?
O8 C25 C26 C27 -178.4(4) . . . . ?
N1 C5 C6 C1 177.1(4) . . . . ?
N1 C8 C9 C10 -174.4(4) . . . . ?
N1 C8 C9 C20 7.6(6) . . . . ?
N2 C14 C15 C16 -174.6(4) . . . . ?
N2 C14 C15 C21 8.5(6) . . . . ?
N2 C22 C23 C24 -177.9(4) . . . . ?
N2 C22 C27 C26 176.1(4) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C2 C1 C7 O2 -21.4(6) . . . . ?
C2 C1 C7 O3 160.3(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 N1 -176.8(4) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C5 N1 C8 O4 0.4(6) . . . . ?
C5 N1 C8 C9 -179.4(4) . . . . ?
C5 N1 C19 O5 -7.3(6) . . . . ?
C5 N1 C19 C18 171.8(4) . . . . ?
C6 C1 C2 O1 177.0(4) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C6 C1 C7 O2 160.9(4) . . . . ?
C6 C1 C7 O3 -17.4(6) . . . . ?
C7 C1 C2 O1 -0.7(6) . . . . ?
C7 C1 C2 C3 -177.9(4) . . . . ?
C7 C1 C6 C5 178.1(4) . . . . ?
C8 N1 C5 C4 77.8(5) . . . . ?
C8 N1 C5 C6 -100.1(5) . . . . ?
C8 N1 C19 O5 177.7(4) . . . . ?
C8 N1 C19 C18 -3.1(6) . . . . ?
C8 C9 C10 C11 -179.9(4) . . . . ?
C8 C9 C20 C18 -3.0(6) . . . . ?
C8 C9 C20 C21 176.5(4) . . . . ?
C9 C10 C11 C12 2.7(7) . . . . ?
C9 C20 C21 C12 4.2(6) . . . . ?
C9 C20 C21 C15 -174.6(4) . . . . ?
C10 C9 C20 C18 178.9(4) . . . . ?
C10 C9 C20 C21 -1.6(6) . . . . ?
C10 C11 C12 C13 -178.4(4) . . . . ?
C10 C11 C12 C21 -0.1(6) . . . . ?
C11 C12 C13 O6 7.9(6) . . . . ?
C11 C12 C13 N2 -172.9(4) . . . . ?
C11 C12 C21 C15 175.4(4) . . . . ?
C11 C12 C21 C20 -3.3(6) . . . . ?
C13 N2 C14 O7 174.6(4) . . . . ?
C13 N2 C14 C15 -6.0(6) . . . . ?
C13 N2 C22 C23 -57.8(5) . . . . ?
C13 N2 C22 C27 124.2(4) . . . . ?
C13 C12 C21 C15 -6.3(6) . . . . ?
C13 C12 C21 C20 175.0(4) . . . . ?
C14 N2 C13 O6 176.7(4) . . . . ?
C14 N2 C13 C12 -2.4(6) . . . . ?
C14 N2 C22 C23 120.8(4) . . . . ?
C14 N2 C22 C27 -57.2(5) . . . . ?
C14 C15 C16 C17 179.9(4) . . . . ?
C14 C15 C21 C12 -2.5(6) . . . . ?
C14 C15 C21 C20 176.2(4) . . . . ?
C15 C16 C17 C18 2.7(6) . . . . ?
C16 C15 C21 C12 -179.3(4) . . . . ?
C16 C15 C21 C20 -0.6(6) . . . . ?
C16 C17 C18 C19 -179.6(4) . . . . ?
C16 C17 C18 C20 1.7(6) . . . . ?
C17 C18 C19 O5 8.2(6) . . . . ?
C17 C18 C19 N1 -171.0(4) . . . . ?
C17 C18 C20 C9 174.0(4) . . . . ?
C17 C18 C20 C21 -5.5(6) . . . . ?
C18 C20 C21 C12 -176.3(4) . . . . ?
C18 C20 C21 C15 5.0(6) . . . . ?
C19 N1 C5 C4 -97.6(5) . . . . ?
C19 N1 C5 C6 84.5(5) . . . . ?
C19 N1 C8 O4 175.5(4) . . . . ?
C19 N1 C8 C9 -4.3(6) . . . . ?
C19 C18 C20 C9 -4.8(6) . . . . ?
C19 C18 C20 C21 175.7(4) . . . . ?
C20 C9 C10 C11 -1.9(6) . . . . ?
C20 C18 C19 O5 -173.0(4) . . . . ?
C20 C18 C19 N1 7.8(6) . . . . ?
C21 C12 C13 O6 -170.4(4) . . . . ?
C21 C12 C13 N2 8.7(6) . . . . ?
C21 C15 C16 C17 -3.3(6) . . . . ?
C22 N2 C13 O6 -4.8(6) . . . . ?
C22 N2 C13 C12 176.0(4) . . . . ?
C22 N2 C14 O7 -3.9(6) . . . . ?
C22 N2 C14 C15 175.5(3) . . . . ?
C22 C23 C24 C25 2.1(6) . . . . ?
C22 C23 C24 C33 -177.7(4) . . . . ?
C23 C22 C27 C26 -2.0(7) . . . . ?
C23 C24 C25 O8 176.5(4) . . . . ?
C23 C24 C25 C26 -2.5(6) . . . . ?
C23 C24 C33 O9 179.3(4) . . . . ?
C23 C24 C33 O10 0.0(6) . . . . ?
C24 C25 C26 C27 0.6(7) . . . . ?
C25 C24 C33 O9 -0.4(6) . . . . ?
C25 C24 C33 O10 -179.7(4) . . . . ?
C25 C26 C27 C22 1.6(7) . . . . ?
C27 C22 C23 C24 0.1(7) . . . . ?
C33 C24 C25 O8 -3.7(7) . . . . ?
C33 C24 C25 C26 177.3(4) . . . . ?

_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 1.735
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# 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_kuangxiaoman-0929-dycl3-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2369946'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Chen'
;Guangzhou University
China
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H33 Dy N4 O20, 3(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C54 H58 Dy N7 O25'
_chemical_formula_weight         1367.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.5540(2)
_cell_length_b                   12.8863(2)
_cell_length_c                   19.4414(3)
_cell_angle_alpha                83.0210(10)
_cell_angle_beta                 74.564(2)
_cell_angle_gamma                84.6300(10)
_cell_volume                     2763.83(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18621
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.4680
_cell_measurement_theta_min      2.4120
_shelx_estimated_absorpt_T_max   0.565
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    8.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.610
_diffrn_reflns_theta_min         3.462
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  18.00   0.50    0.36    --  -46.85  37.00 150.00  116
  2  ω     -7.00  20.00   0.50    0.36    --  -46.85  19.00   0.00   54
  3  ω    -29.00  24.00   0.50    0.36    --  -46.85  37.00-150.00  106
  4  ω     83.00 169.00   0.50    0.78    --   99.00  61.00   0.00  172
  5  ω     96.00 170.00   0.50    0.78    --   99.00  45.00 -30.00  148
  6  ω     83.00 166.00   0.50    0.78    --   99.00  61.00 -60.00  166
  7  ω    147.00 172.00   0.50    0.78    --   99.00  85.00-105.00   50
  8  ω     86.00 140.00   0.50    0.78    --   99.00 125.00-180.00  108
  9  ω     86.00 126.00   0.50    0.78    --   99.00  85.00-105.00   80
 10  ω    -14.00  21.00   0.50    0.36    --   46.85 -19.00-150.00   70
 11  ω     26.00  52.00   0.50    0.78    --   99.00 -61.00-120.00   52
 12  ω     28.00  67.00   0.50    0.78    --   99.00 -61.00  30.00   78
 13  ω     27.00  52.00   0.50    0.78    --   99.00 -45.00 120.00   50
 14  ω     27.00  52.00   0.50    0.78    --   99.00 -45.00 150.00   50
 15  ω     52.00  77.00   0.50    0.78    --   99.00 -85.00 134.00   50
 16  ω     29.00 110.00   0.50    0.78    --   99.00-125.00 120.00  162
 17  ω     69.00 110.00   0.50    0.78    --   99.00-125.00  60.00   82
 18  ω     29.00 109.00   0.50    0.78    --   99.00-125.00 -60.00  160
 19  ω     57.00 108.00   0.50    0.78    --   99.00-125.00 -90.00  102
 20  ω     27.00  62.00   0.50    0.78    --   99.00 -94.00-150.00   70
 21  ω     68.00 104.00   0.50    0.78    --   99.00-125.00-150.00   72
 22  ω    -20.00  63.00   0.50    0.36    --   46.85 -85.00 134.00  166
 23  ω    -58.00 -32.00   0.50    0.78    --  -99.00  77.00  90.00   52
 24  ω    -92.00 -66.00   0.50    0.78    --  -99.00  77.00 120.00   52
 25  ω    -96.00 -71.00   0.50    0.78    --  -99.00  77.00  90.00   50
 26  ω    -54.00 -27.00   0.50    0.78    --  -99.00  77.00   0.00   54
 27  ω   -101.00 -63.00   0.50    0.78    --  -99.00  77.00   0.00   76
 28  ω    -68.00 -27.00   0.50    0.78    --  -99.00  61.00-180.00   82
 29  ω    -69.00  24.00   0.50    0.36    --  -46.85  85.00-105.00  186
 30  ω   -109.00 -38.00   0.50    0.78    --  -99.00 125.00 -60.00  142
 31  ω   -108.00 -57.00   0.50    0.78    --  -99.00 111.00 -61.73  102
 32  ω    -96.00 -47.00   0.50    0.78    --  -99.00  85.00-105.00   98
 33  ω   -108.00 -27.00   0.50    0.78    --  -99.00 114.00   0.18  162
 34  ω   -126.00 -33.00   0.50    0.78    --  -99.00 144.00  59.84  186
 35  ω   -108.00 -40.00   0.50    0.78    --  -99.00 110.00 176.83  136
 36  ω   -163.00 -87.00   0.50    0.78    --  -99.00 -15.00-150.00  152
 37  ω   -109.00 -74.00   0.50    0.36    --  -46.85-125.00 -60.00   70
 38  ω   -119.00 -91.00   0.50    0.36    --  -46.85-125.00-120.00   56
 39  ω   -119.00 -75.00   0.50    0.36    --  -46.85-125.00-150.00   88
 40  ω   -113.00 -87.00   0.50    0.78    --  -99.00-125.00  30.00   52
 41  ω   -141.00 -86.00   0.50    0.78    --  -99.00 -85.00 134.00  110
 42  ω   -168.00-139.00   0.50    0.78    --  -99.00-125.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0899665000
_diffrn_orient_matrix_UB_12      -0.0370206000
_diffrn_orient_matrix_UB_13      0.0707754000
_diffrn_orient_matrix_UB_21      0.0960892000
_diffrn_orient_matrix_UB_22      -0.0821103000
_diffrn_orient_matrix_UB_23      0.0180873000
_diffrn_orient_matrix_UB_31      0.0434233000
_diffrn_orient_matrix_UB_32      0.0803333000
_diffrn_orient_matrix_UB_33      0.0386103000
_diffrn_oxdiff_digest_frames     
;
01671c89050eb17066c1cfb00fbb01d89b00047ab43
;
_diffrn_oxdiff_digest_hkl        
;
017c45b46bcf64e93f66cf6a65718a98919741
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9637
_reflns_number_total             10870
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         10870
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²+6.1154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C48) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C53) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
3. Others
 Fixed Sof: N4(0.6) N5(0.4) C43(0.6) H43(0.6) C44(0.6) H44A(0.6) H44B(0.6)
 H44C(0.6) C46(0.4) H46(0.4) C47(0.4) H47A(0.4) H47B(0.4) H47C(0.4) C48(0.4)
 H48A(0.4) H48B(0.4) H48C(0.4) C45(0.6) H45A(0.6) H45B(0.6) H45C(0.6)
4.a Riding coordinates:
 O20(H20A,H20B), O19(H19A,H19B), O18(H18A,H18B), O17(H17A,H17B), O25(H25A,
 H25B), O24(H24A,H24B), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C53(H53A,H53B,
 H53C)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C31(H31), C6(H6A), C41(H41), C30(H30), C25(H25), C20(H20),
 C24(H24), C12(H12), C18(H18), C17(H17), C11(H11), C37(H37), C38(H38), C49(H49),
  C55(H55), C52(H52), C43(H43), C46(H46)
4.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C44(H44A,H44B,
 H44C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C45(H45A,H45B,H45C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O6(H6), O13(H13)
;
_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 0.61526(2) 0.37461(2) 0.08041(2) 0.02040(9) Uani 1 1 d . . . . .
O4 O 0.8275(3) 0.2582(2) 0.40702(17) 0.0264(7) Uani 1 1 d . . . . .
O7 O 0.3822(3) 0.6416(2) 0.04217(15) 0.0237(6) Uani 1 1 d . . . . .
O2 O 0.5031(3) 0.3190(3) 0.20479(16) 0.0271(7) Uani 1 1 d . . . . .
O3 O 0.6982(3) 0.2827(2) 0.18177(16) 0.0263(7) Uani 1 1 d . . . . .
O8 O 0.4437(3) 0.4926(2) 0.09726(16) 0.0235(6) Uani 1 1 d . . . . .
O20 O 0.6736(3) 0.5348(2) 0.00397(16) 0.0252(7) Uani 1 1 d . . . . .
H20A H 0.6562 0.5868 0.0287 0.030 Uiso 1 1 d R . . . .
H20B H 0.6359 0.5445 -0.0285 0.030 Uiso 1 1 d R . . . .
O19 O 0.4457(3) 0.2796(2) 0.07993(16) 0.0252(6) Uani 1 1 d . . . . .
H19A H 0.4442 0.2675 0.0381 0.030 Uiso 1 1 d R . . . .
H19B H 0.3787 0.3080 0.1016 0.030 Uiso 1 1 d R . . . .
O15 O 0.3730(3) 0.3093(3) 0.91682(17) 0.0302(7) Uani 1 1 d . . . . .
O14 O 0.4078(3) 0.1596(3) 0.97972(17) 0.0293(7) Uani 1 1 d . . . . .
O18 O 0.6571(3) 0.5007(3) 0.15162(17) 0.0286(7) Uani 1 1 d . . . . .
H18A H 0.6708 0.5602 0.1279 0.034 Uiso 1 1 d R . . . .
H18B H 0.7151 0.4792 0.1700 0.034 Uiso 1 1 d R . . . .
O1 O 0.3626(3) 0.2562(3) 0.32584(17) 0.0305(7) Uani 1 1 d . . . . .
H1 H 0.3813 0.2855 0.2837 0.046 Uiso 1 1 calc GR . . . .
O6 O 0.2970(3) 0.8016(3) 0.11286(17) 0.0325(8) Uani 1 1 d . . . . .
H6 H 0.3185 0.7689 0.0762 0.049 Uiso 1 1 calc GR . . . .
O12 O 0.5790(3) 0.1766(3) 0.61661(19) 0.0352(8) Uani 1 1 d . . . . .
O5 O 0.7184(3) -0.0752(3) 0.41944(19) 0.0323(8) Uani 1 1 d . . . . .
O17 O 0.6827(3) 0.1985(3) 0.05294(18) 0.0299(7) Uani 1 1 d . . . . .
H17A H 0.6275 0.1563 0.0700 0.036 Uiso 1 1 d R . . . .
H17B H 0.7443 0.1768 0.0680 0.036 Uiso 1 1 d R . . . .
O10 O 0.5440(3) 0.5317(3) 0.31716(18) 0.0351(8) Uani 1 1 d . . . . .
O9 O 0.1377(3) 0.5702(4) 0.40581(19) 0.0462(10) Uani 1 1 d . . . . .
O16 O 0.8261(3) 0.3649(3) 0.03721(18) 0.0311(7) Uani 1 1 d . . . . .
N1 N 0.7673(3) 0.0926(3) 0.41722(19) 0.0230(8) Uani 1 1 d . . . . .
N2 N 0.3404(4) 0.5483(3) 0.35993(19) 0.0251(8) Uani 1 1 d . . . . .
O13 O 0.4284(4) -0.0111(3) 0.92484(19) 0.0413(10) Uani 1 1 d . . . . .
H13 H 0.4318 0.0291 0.9551 0.062 Uiso 1 1 calc GR . . . .
N3 N 0.3836(4) 0.2203(3) 0.6705(2) 0.0276(8) Uani 1 1 d . . . . .
O11 O 0.1835(4) 0.2542(4) 0.72057(19) 0.0495(11) Uani 1 1 d . . . . .
C4 C 0.5492(4) 0.1200(3) 0.4354(2) 0.0241(9) Uani 1 1 d . . . . .
H4 H 0.5394 0.0843 0.4821 0.029 Uiso 1 1 calc R . . . .
C1 C 0.5786(4) 0.2239(3) 0.2985(2) 0.0221(9) Uani 1 1 d . . . . .
C32 C 0.4635(4) 0.4371(4) 0.4289(2) 0.0246(9) Uani 1 1 d . . . . .
C2 C 0.4636(4) 0.2144(4) 0.3443(2) 0.0244(9) Uani 1 1 d . . . . .
C7 C 0.5967(4) 0.2784(3) 0.2243(2) 0.0237(9) Uani 1 1 d . . . . .
C14 C 1.0454(4) -0.0185(4) 0.5176(2) 0.0244(9) Uani 1 1 d . . . . .
C3 C 0.4491(4) 0.1606(4) 0.4124(2) 0.0257(9) Uani 1 1 d . . . . .
H3 H 0.3707 0.1517 0.4429 0.031 Uiso 1 1 calc R . . . .
C31 C 0.5734(4) 0.3936(4) 0.4361(2) 0.0261(9) Uani 1 1 d . . . . .
H31 H 0.6446 0.4087 0.3997 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8429(4) 0.1668(4) 0.4262(2) 0.0229(9) Uani 1 1 d . . . . .
C42 C 0.3938(4) 0.2120(4) 0.9228(2) 0.0242(9) Uani 1 1 d . . . . .
C34 C 0.3576(4) 0.4173(4) 0.4841(2) 0.0245(9) Uani 1 1 d . . . . .
C33 C 0.4556(4) 0.5085(4) 0.3640(2) 0.0248(9) Uani 1 1 d . . . . .
C6 C 0.6793(4) 0.1813(3) 0.3220(2) 0.0227(9) Uani 1 1 d . . . . .
H6A H 0.7578 0.1867 0.2909 0.027 Uiso 1 1 calc R . . . .
C5 C 0.6635(4) 0.1314(3) 0.3906(2) 0.0219(9) Uani 1 1 d . . . . .
C41 C 0.3925(4) 0.2107(4) 0.7944(2) 0.0239(9) Uani 1 1 d . . . . .
H41 H 0.3850 0.2851 0.7903 0.029 Uiso 1 1 calc R . . . .
C13 C 1.0618(4) -0.1266(4) 0.5366(2) 0.0247(9) Uani 1 1 d . . . . .
C35 C 0.3656(4) 0.3507(4) 0.5466(2) 0.0243(9) Uani 1 1 d . . . . .
C23 C 0.2450(4) 0.4646(4) 0.4793(2) 0.0261(10) Uani 1 1 d . . . . .
C21 C 0.3988(4) 0.5860(4) 0.0977(2) 0.0226(9) Uani 1 1 d . . . . .
C30 C 0.5796(4) 0.3263(4) 0.4982(2) 0.0265(9) Uani 1 1 d . . . . .
H30 H 0.6555 0.2961 0.5032 0.032 Uiso 1 1 calc R . . . .
C40 C 0.4016(4) 0.1552(4) 0.8593(2) 0.0238(9) Uani 1 1 d . . . . .
C26 C 0.2611(5) 0.3349(4) 0.6032(2) 0.0278(10) Uani 1 1 d . . . . .
C9 C 0.7841(4) -0.0162(4) 0.4327(2) 0.0258(9) Uani 1 1 d . . . . .
C25 C 0.1522(5) 0.3829(4) 0.5981(3) 0.0322(11) Uani 1 1 d . . . . .
H25 H 0.0824 0.3720 0.6366 0.039 Uiso 1 1 calc R . . . .
C20 C 0.3666(4) 0.5717(4) 0.2301(2) 0.0230(9) Uani 1 1 d . . . . .
H20 H 0.3975 0.5008 0.2284 0.028 Uiso 1 1 calc R . . . .
C19 C 0.3305(4) 0.6135(4) 0.2948(2) 0.0254(9) Uani 1 1 d . . . . .
C28 C 0.4873(5) 0.2281(4) 0.6142(2) 0.0277(10) Uani 1 1 d . . . . .
C22 C 0.2338(4) 0.5314(4) 0.4136(2) 0.0315(11) Uani 1 1 d . . . . .
C15 C 0.3581(4) 0.6328(4) 0.1668(2) 0.0231(9) Uani 1 1 d . . . . .
C29 C 0.4782(4) 0.3040(4) 0.5514(2) 0.0250(9) Uani 1 1 d . . . . .
C36 C 0.3942(5) 0.1586(4) 0.7365(2) 0.0287(10) Uani 1 1 d . . . . .
C24 C 0.1439(5) 0.4485(4) 0.5360(3) 0.0324(11) Uani 1 1 d . . . . .
H24 H 0.0685 0.4820 0.5328 0.039 Uiso 1 1 calc R . . . .
C27 C 0.2703(5) 0.2669(4) 0.6697(2) 0.0331(11) Uani 1 1 d . . . . .
C16 C 0.3094(4) 0.7369(4) 0.1705(2) 0.0267(9) Uani 1 1 d . . . . .
C12 C 0.9916(5) -0.1958(4) 0.5210(3) 0.0326(11) Uani 1 1 d . . . . .
H12 H 1.0037 -0.2686 0.5341 0.039 Uiso 1 1 calc R . . . .
C18 C 0.2823(5) 0.7162(4) 0.2989(2) 0.0309(10) Uani 1 1 d . . . . .
H18 H 0.2576 0.7446 0.3438 0.037 Uiso 1 1 calc R . . . .
C17 C 0.2709(5) 0.7763(4) 0.2373(3) 0.0314(11) Uani 1 1 d . . . . .
H17 H 0.2362 0.8459 0.2403 0.038 Uiso 1 1 calc R . . . .
C10 C 0.8826(4) -0.0542(4) 0.4674(2) 0.0252(9) Uani 1 1 d . . . . .
C11 C 0.9017(5) -0.1593(4) 0.4858(3) 0.0324(11) Uani 1 1 d . . . . .
H11 H 0.8540 -0.2078 0.4746 0.039 Uiso 1 1 calc R . . . .
C37 C 0.4051(6) 0.0503(4) 0.7415(3) 0.0411(13) Uani 1 1 d . . . . .
H37 H 0.4052 0.0147 0.7014 0.049 Uiso 1 1 calc R . . . .
C39 C 0.4151(5) 0.0466(4) 0.8639(3) 0.0328(11) Uani 1 1 d . . . . .
C38 C 0.4159(7) -0.0058(4) 0.8048(3) 0.0452(15) Uani 1 1 d . . . . .
H38 H 0.4239 -0.0801 0.8082 0.054 Uiso 1 1 calc R . . . .
N8 N 0.1966(6) 0.0652(5) 0.2530(5) 0.076(2) Uani 1 1 d . . . . .
O23 O 0.2410(5) 0.3120(5) 0.1845(3) 0.0810(17) Uani 1 1 d . . . . .
O21 O -0.1039(6) 1.1125(6) 0.0695(5) 0.099(2) Uani 1 1 d . . . . .
C57 C 0.2169(8) 0.0242(7) 0.3234(5) 0.072(2) Uani 1 1 d . . . . .
H57A H 0.2199 0.0829 0.3505 0.108 Uiso 1 1 calc GR . . . .
H57B H 0.2933 -0.0182 0.3163 0.108 Uiso 1 1 calc GR . . . .
H57C H 0.1510 -0.0191 0.3501 0.108 Uiso 1 1 calc GR . . . .
N6 N 0.1111(9) 0.4418(7) 0.2343(4) 0.101(3) Uani 1 1 d . . . . .
C50 C 0.0775(9) 0.3895(8) 0.3038(4) 0.080(2) Uani 1 1 d . . . . .
H50A H 0.0980 0.4305 0.3378 0.120 Uiso 1 1 calc GR . . . .
H50B H 0.1206 0.3203 0.3046 0.120 Uiso 1 1 calc GR . . . .
H50C H -0.0094 0.3813 0.3175 0.120 Uiso 1 1 calc GR . . . .
O22 O 0.0026(7) 0.1159(11) 0.2925(5) 0.171(5) Uani 1 1 d . . . . .
O25 O 0.7939(12) 0.4894(10) 0.2423(7) 0.180(5) Uani 1 1 d . U . . .
H25A H 0.7277 0.4865 0.2774 0.216 Uiso 1 1 d R . . . .
H25B H 0.8467 0.4434 0.2540 0.216 Uiso 1 1 d R . . . .
N7 N 0.0031(13) 0.9780(9) 0.1165(9) 0.170(7) Uani 1 1 d . . . . .
N4 N 1.0126(9) 0.3343(10) -0.0361(6) 0.052(2) Uani 0.6 1 d . . P A 1
O24 O 0.9226(11) 0.3165(10) 0.2065(7) 0.176(4) Uani 1 1 d . U . . .
H24A H 0.8557 0.3066 0.1987 0.211 Uiso 1 1 d R . . . .
H24B H 0.9449 0.2616 0.2299 0.211 Uiso 1 1 d R . . . .
C51 C 0.0614(9) 0.5520(8) 0.2232(5) 0.085(3) Uani 1 1 d . . . . .
H51A H -0.0264 0.5531 0.2328 0.128 Uiso 1 1 calc GR . . . .
H51B H 0.0952 0.5805 0.1735 0.128 Uiso 1 1 calc GR . . . .
H51C H 0.0827 0.5946 0.2559 0.128 Uiso 1 1 calc GR . . . .
C49 C 0.1867(8) 0.3982(8) 0.1811(5) 0.078(2) Uani 1 1 d . . . . .
H49 H 0.2010 0.4373 0.1352 0.093 Uiso 1 1 calc R . . . .
C54 C 0.1206(15) 1.0082(13) 0.0686(9) 0.149(6) Uani 1 1 d . U . . .
H54A H 0.1303 0.9838 0.0215 0.223 Uiso 1 1 d R . . . .
H54B H 0.1857 0.9761 0.0893 0.223 Uiso 1 1 d R . . . .
H54C H 0.1234 1.0846 0.0634 0.223 Uiso 1 1 d R . . . .
C55 C 0.0896(11) 0.1042(12) 0.2466(8) 0.126(5) Uani 1 1 d . . . . .
H55 H 0.0830 0.1252 0.1992 0.151 Uiso 1 1 calc R . . . .
C56 C 0.3013(11) 0.0732(9) 0.1881(7) 0.126(5) Uani 1 1 d . . . . .
H56A H 0.3092 0.1467 0.1687 0.190 Uiso 1 1 d R . . . .
H56B H 0.2884 0.0325 0.1516 0.190 Uiso 1 1 d R . . . .
H56C H 0.3749 0.0455 0.2016 0.190 Uiso 1 1 d R . . . .
N5 N 1.026(4) 0.319(3) 0.022(2) 0.120(18) Uani 0.4 1 d . . P B 2
C52 C -0.1035(13) 1.0486(11) 0.1182(8) 0.117(4) Uani 1 1 d . U . . .
H52 H -0.1719 1.0431 0.1581 0.140 Uiso 1 1 calc R . . . .
C43 C 0.8930(9) 0.3352(10) -0.0182(5) 0.052(3) Uani 0.6 1 d . . P A 1
H43 H 0.8564 0.3109 -0.0511 0.063 Uiso 0.6 1 calc R . P A 1
C44 C 1.0853(12) 0.2930(18) -0.1011(9) 0.099(6) Uani 0.6 1 d . . P A 1
H44A H 1.1321 0.2294 -0.0885 0.148 Uiso 0.6 1 calc GR . P A 1
H44B H 1.1402 0.3455 -0.1288 0.148 Uiso 0.6 1 calc GR . P A 1
H44C H 1.0329 0.2761 -0.1298 0.148 Uiso 0.6 1 calc GR . P A 1
C53 C -0.028(3) 0.915(3) 0.1857(17) 0.293(15) Uani 1 1 d . U . . .
H53A H 0.0116 0.9394 0.2187 0.440 Uiso 1 1 d R . . . .
H53B H 0.0004 0.8421 0.1774 0.440 Uiso 1 1 d R . . . .
H53C H -0.1156 0.9181 0.2067 0.440 Uiso 1 1 d R . . . .
C46 C 0.9061(12) 0.3303(12) 0.0618(9) 0.048(4) Uani 0.4 1 d . . P B 2
H46 H 0.8883 0.3086 0.1118 0.057 Uiso 0.4 1 calc R . P B 2
C47 C 1.0647(18) 0.3830(16) -0.0444(12) 0.061(5) Uani 0.4 1 d . . P B 2
H47A H 0.9945 0.4162 -0.0597 0.091 Uiso 0.4 1 calc GR . P B 2
H47B H 1.1127 0.3394 -0.0811 0.091 Uiso 0.4 1 calc GR . P B 2
H47C H 1.1138 0.4373 -0.0379 0.091 Uiso 0.4 1 calc GR . P B 2
C48 C 1.116(4) 0.286(3) 0.061(2) 0.128(11) Uani 0.4 1 d . U P B 2
H48A H 1.1178 0.3392 0.0928 0.192 Uiso 0.4 1 calc GR . P B 2
H48B H 1.1946 0.2768 0.0275 0.192 Uiso 0.4 1 calc GR . P B 2
H48C H 1.0946 0.2194 0.0903 0.192 Uiso 0.4 1 calc GR . P B 2
C45 C 1.059(3) 0.350(2) 0.0205(14) 0.089(8) Uani 0.6 1 d . . P A 1
H45A H 0.9930 0.3692 0.0612 0.133 Uiso 0.6 1 calc GR . P A 1
H45B H 1.1147 0.4058 0.0056 0.133 Uiso 0.6 1 calc GR . P A 1
H45C H 1.1017 0.2848 0.0349 0.133 Uiso 0.6 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O7 2.410(3) 2_665 ?
Dy1 O2 2.475(3) . ?
Dy1 O3 2.536(3) . ?
Dy1 O8 2.358(3) . ?
Dy1 O20 2.430(3) . ?
Dy1 O19 2.408(3) . ?
Dy1 O18 2.417(3) . ?
Dy1 O17 2.405(3) . ?
Dy1 O16 2.353(3) . ?
Dy1 C7 2.881(4) . ?
O4 C8 1.203(5) . ?
O7 Dy1 2.410(3) 2_665 ?
O7 C21 1.270(5) . ?
O2 C7 1.285(6) . ?
O3 C7 1.245(6) . ?
O8 C21 1.265(5) . ?
O15 C42 1.252(6) . ?
O14 C42 1.265(5) . ?
O1 C2 1.356(5) . ?
O6 C16 1.344(5) . ?
O12 C28 1.205(6) . ?
O5 C9 1.217(6) . ?
O10 C33 1.208(6) . ?
O9 C22 1.214(6) . ?
O16 C43 1.227(11) . ?
O16 C46 1.178(14) . ?
N1 C8 1.410(6) . ?
N1 C5 1.453(5) . ?
N1 C9 1.404(6) . ?
N2 C33 1.401(6) . ?
N2 C19 1.457(5) . ?
N2 C22 1.402(6) . ?
O13 C39 1.358(6) . ?
N3 C28 1.394(7) . ?
N3 C36 1.453(6) . ?
N3 C27 1.391(7) . ?
O11 C27 1.215(7) . ?
C4 C3 1.385(6) . ?
C4 C5 1.386(7) . ?
C1 C2 1.396(7) . ?
C1 C7 1.496(6) . ?
C1 C6 1.402(6) . ?
C32 C31 1.374(7) . ?
C32 C34 1.418(7) . ?
C32 C33 1.486(6) . ?
C2 C3 1.393(6) . ?
C14 C14 1.416(9) 2_756 ?
C14 C13 1.406(6) . ?
C14 C10 1.412(7) 2_756 ?
C31 C30 1.413(6) . ?
C8 C13 1.492(6) 2_756 ?
C42 C40 1.489(6) . ?
C34 C35 1.417(6) . ?
C34 C23 1.405(7) . ?
C6 C5 1.382(6) . ?
C41 C40 1.397(6) . ?
C41 C36 1.373(7) . ?
C13 C8 1.492(6) 2_756 ?
C13 C12 1.369(7) . ?
C35 C26 1.412(7) . ?
C35 C29 1.404(7) . ?
C23 C22 1.480(6) . ?
C23 C24 1.387(7) . ?
C21 C15 1.481(6) . ?
C30 C29 1.368(7) . ?
C40 C39 1.388(7) . ?
C26 C25 1.371(7) . ?
C26 C27 1.494(6) . ?
C9 C10 1.488(6) . ?
C25 C24 1.408(7) . ?
C20 C19 1.374(6) . ?
C20 C15 1.400(6) . ?
C19 C18 1.391(7) . ?
C28 C29 1.488(6) . ?
C15 C16 1.408(6) . ?
C36 C37 1.384(7) . ?
C16 C17 1.398(6) . ?
C12 C11 1.407(7) . ?
C18 C17 1.374(7) . ?
C10 C14 1.412(7) 2_756 ?
C10 C11 1.371(7) . ?
C37 C38 1.378(7) . ?
C39 C38 1.399(7) . ?
N8 C57 1.476(12) . ?
N8 C55 1.321(12) . ?
N8 C56 1.498(12) . ?
O23 C49 1.227(11) . ?
O21 C52 1.177(15) . ?
N6 C50 1.407(12) . ?
N6 C51 1.494(13) . ?
N6 C49 1.311(11) . ?
O22 C55 1.164(14) . ?
N7 C54 1.48(2) . ?
N7 C52 1.456(18) . ?
N7 C53 1.46(3) . ?
N4 C43 1.332(14) . ?
N4 C44 1.449(18) . ?
N4 C45 1.39(3) . ?
N5 C46 1.40(4) . ?
N5 C47 1.43(4) . ?
N5 C48 1.46(5) . ?

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
O7 Dy1 O2 141.08(11) 2_665 . ?
O7 Dy1 O3 140.91(10) 2_665 . ?
O7 Dy1 O20 68.74(10) 2_665 . ?
O7 Dy1 O18 139.55(11) 2_665 . ?
O7 Dy1 C7 149.29(11) 2_665 . ?
O2 Dy1 O3 51.94(10) . . ?
O2 Dy1 C7 26.39(12) . . ?
O3 Dy1 C7 25.56(12) . . ?
O8 Dy1 O7 93.04(10) . 2_665 ?
O8 Dy1 O2 77.64(10) . . ?
O8 Dy1 O3 123.93(10) . . ?
O8 Dy1 O20 72.97(11) . . ?
O8 Dy1 O19 72.05(11) . . ?
O8 Dy1 O18 76.13(11) . . ?
O8 Dy1 O17 142.15(11) . . ?
O8 Dy1 C7 101.64(12) . . ?
O20 Dy1 O2 139.31(11) . . ?
O20 Dy1 O3 129.66(10) . . ?
O20 Dy1 C7 141.38(11) . . ?
O19 Dy1 O7 71.37(10) . 2_665 ?
O19 Dy1 O2 69.81(10) . . ?
O19 Dy1 O3 105.78(10) . . ?
O19 Dy1 O20 124.31(10) . . ?
O19 Dy1 O18 136.68(11) . . ?
O19 Dy1 C7 87.59(12) . . ?
O18 Dy1 O2 75.30(11) . . ?
O18 Dy1 O3 69.40(11) . . ?
O18 Dy1 O20 70.82(10) . . ?
O18 Dy1 C7 70.79(12) . . ?
O17 Dy1 O7 70.65(11) . 2_665 ?
O17 Dy1 O2 93.72(11) . . ?
O17 Dy1 O3 71.87(11) . . ?
O17 Dy1 O20 126.62(11) . . ?
O17 Dy1 O19 70.40(12) . . ?
O17 Dy1 O18 137.75(11) . . ?
O17 Dy1 C7 81.47(12) . . ?
O16 Dy1 O7 84.37(11) . 2_665 ?
O16 Dy1 O2 125.15(11) . . ?
O16 Dy1 O3 73.42(11) . . ?
O16 Dy1 O8 142.99(11) . . ?
O16 Dy1 O20 71.74(11) . . ?
O16 Dy1 O19 139.52(12) . . ?
O16 Dy1 O18 82.14(12) . . ?
O16 Dy1 O17 71.18(12) . . ?
O16 Dy1 C7 98.93(12) . . ?
C21 O7 Dy1 140.4(3) . 2_665 ?
C7 O2 Dy1 94.7(3) . . ?
C7 O3 Dy1 92.9(3) . . ?
C21 O8 Dy1 149.2(3) . . ?
C43 O16 Dy1 131.8(5) . . ?
C46 O16 Dy1 134.3(7) . . ?
C8 N1 C5 117.7(4) . . ?
C9 N1 C8 124.9(4) . . ?
C9 N1 C5 117.5(4) . . ?
C33 N2 C19 117.4(4) . . ?
C33 N2 C22 125.4(4) . . ?
C22 N2 C19 117.3(4) . . ?
C28 N3 C36 117.4(4) . . ?
C27 N3 C28 126.0(4) . . ?
C27 N3 C36 116.7(4) . . ?
C3 C4 C5 120.2(4) . . ?
C2 C1 C7 121.2(4) . . ?
C2 C1 C6 119.7(4) . . ?
C6 C1 C7 119.2(4) . . ?
C31 C32 C34 120.4(4) . . ?
C31 C32 C33 120.1(4) . . ?
C34 C32 C33 119.5(4) . . ?
O1 C2 C1 122.8(4) . . ?
O1 C2 C3 117.2(4) . . ?
C3 C2 C1 120.0(4) . . ?
O2 C7 Dy1 58.9(2) . . ?
O2 C7 C1 117.9(4) . . ?
O3 C7 Dy1 61.5(2) . . ?
O3 C7 O2 120.4(4) . . ?
O3 C7 C1 121.7(4) . . ?
C1 C7 Dy1 175.4(3) . . ?
C13 C14 C14 119.2(5) . 2_756 ?
C13 C14 C10 121.6(4) . 2_756 ?
C10 C14 C14 119.2(5) 2_756 2_756 ?
C4 C3 C2 119.8(4) . . ?
C32 C31 C30 119.4(4) . . ?
O4 C8 N1 121.0(4) . . ?
O4 C8 C13 122.4(4) . 2_756 ?
N1 C8 C13 116.6(4) . 2_756 ?
O15 C42 O14 123.6(4) . . ?
O15 C42 C40 117.9(4) . . ?
O14 C42 C40 118.5(4) . . ?
C35 C34 C32 119.4(4) . . ?
C23 C34 C32 121.4(4) . . ?
C23 C34 C35 119.1(4) . . ?
O10 C33 N2 121.4(4) . . ?
O10 C33 C32 121.9(4) . . ?
N2 C33 C32 116.8(4) . . ?
C5 C6 C1 119.6(4) . . ?
C4 C5 N1 119.1(4) . . ?
C6 C5 N1 120.2(4) . . ?
C6 C5 C4 120.7(4) . . ?
C36 C41 C40 120.5(4) . . ?
C14 C13 C8 119.9(4) . 2_756 ?
C12 C13 C14 120.6(4) . . ?
C12 C13 C8 119.5(4) . 2_756 ?
C26 C35 C34 119.5(4) . . ?
C29 C35 C34 119.1(4) . . ?
C29 C35 C26 121.4(4) . . ?
C34 C23 C22 120.1(4) . . ?
C24 C23 C34 120.2(4) . . ?
C24 C23 C22 119.7(4) . . ?
O7 C21 C15 117.4(4) . . ?
O8 C21 O7 123.5(4) . . ?
O8 C21 C15 119.1(4) . . ?
C29 C30 C31 121.1(4) . . ?
C41 C40 C42 120.2(4) . . ?
C39 C40 C42 120.8(4) . . ?
C39 C40 C41 119.0(4) . . ?
C35 C26 C27 119.4(4) . . ?
C25 C26 C35 120.6(4) . . ?
C25 C26 C27 119.9(4) . . ?
O5 C9 N1 120.5(4) . . ?
O5 C9 C10 122.6(4) . . ?
N1 C9 C10 116.9(4) . . ?
C26 C25 C24 119.9(5) . . ?
C19 C20 C15 120.5(4) . . ?
C20 C19 N2 119.4(4) . . ?
C20 C19 C18 120.7(4) . . ?
C18 C19 N2 119.8(4) . . ?
O12 C28 N3 121.7(4) . . ?
O12 C28 C29 122.2(5) . . ?
N3 C28 C29 116.1(4) . . ?
O9 C22 N2 120.9(4) . . ?
O9 C22 C23 122.4(4) . . ?
N2 C22 C23 116.7(4) . . ?
C20 C15 C21 119.3(4) . . ?
C20 C15 C16 119.0(4) . . ?
C16 C15 C21 121.7(4) . . ?
C35 C29 C28 119.9(4) . . ?
C30 C29 C35 120.4(4) . . ?
C30 C29 C28 119.6(4) . . ?
C41 C36 N3 118.2(4) . . ?
C41 C36 C37 120.6(4) . . ?
C37 C36 N3 121.2(4) . . ?
C23 C24 C25 120.6(5) . . ?
N3 C27 C26 116.6(4) . . ?
O11 C27 N3 122.0(4) . . ?
O11 C27 C26 121.5(5) . . ?
O6 C16 C15 123.5(4) . . ?
O6 C16 C17 117.5(4) . . ?
C17 C16 C15 119.0(4) . . ?
C13 C12 C11 120.3(4) . . ?
C17 C18 C19 119.4(4) . . ?
C18 C17 C16 121.3(4) . . ?
C14 C10 C9 119.8(4) 2_756 . ?
C11 C10 C14 120.4(4) . 2_756 ?
C11 C10 C9 119.8(4) . . ?
C10 C11 C12 120.3(4) . . ?
C38 C37 C36 119.7(5) . . ?
O13 C39 C40 121.4(4) . . ?
O13 C39 C38 118.5(4) . . ?
C40 C39 C38 120.0(4) . . ?
C37 C38 C39 120.1(5) . . ?
C57 N8 C56 119.7(8) . . ?
C55 N8 C57 121.5(9) . . ?
C55 N8 C56 118.5(11) . . ?
C50 N6 C51 117.7(8) . . ?
C49 N6 C50 122.1(9) . . ?
C49 N6 C51 120.2(9) . . ?
C52 N7 C54 119.5(11) . . ?
C52 N7 C53 103.2(19) . . ?
C53 N7 C54 131.9(17) . . ?
C43 N4 C44 121.9(11) . . ?
C43 N4 C45 113.1(15) . . ?
C45 N4 C44 122.9(15) . . ?
O23 C49 N6 126.5(9) . . ?
O22 C55 N8 127.4(14) . . ?
C46 N5 C47 120(3) . . ?
C46 N5 C48 117(3) . . ?
C47 N5 C48 117(3) . . ?
O21 C52 N7 119.2(14) . . ?
O16 C43 N4 125.4(10) . . ?
O16 C46 N5 124(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 1.758
_oxdiff_exptl_absorpt_empirical_full_min 0.593
