# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 2255069'
loop_
_audit_author_name
_audit_author_address
a
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C49.108 H48 Dy2 N21.108 O10 W, 0.892(C N), 8(H2 O)'
_chemical_formula_sum            'C50 H64 Dy2 N22 O18 W'
_chemical_formula_weight         1770.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.0713(11)
_cell_length_b                   9.5260(3)
_cell_length_c                   24.0085(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.820(4)
_cell_angle_gamma                90
_cell_volume                     6177.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8081
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      29.9120
_cell_measurement_theta_min      2.3080
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    4.340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.979
_diffrn_reflns_theta_min         2.404
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  47.00   0.50   12.50    --    8.80 -77.00 150.00  250
  2  ω     22.00  53.00   0.50   12.50    --   -8.90  57.00 -60.00   62
  3  ω    -17.00  10.00   0.50   12.50    --   -8.90 -77.00-180.00   54
  4  ω    -38.00 -13.00   0.50   12.50    --   -8.90  57.00 -60.00   50
  5  ω     -3.00  64.00   0.50   12.50    --   -8.90  82.00-180.00  134
  6  ω    -45.00 -16.00   0.50   12.50    --   -8.90  82.00-180.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6002
_reflns_number_total             7986
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.184
_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     489
_refine_ls_number_reflns         7986
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.068
_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)+(0.0269P)²+30.3141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0819
_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,H) groups
2. Restrained distances
 H19B_$1-H7A
 2.1 with sigma of 0.02
 H7A-H8B
 2.2 with sigma of 0.02
 H4A-H6C
 2.2 with sigma of 0.02
 H8B-H9A
 2.2 with sigma of 0.02
 H7A-H19B_$1
 2.3 with sigma of 0.02
 C3-W1
 2.2 with sigma of 0.02
 H7A-H24_$2
 2.2 with sigma of 0.02
 H7B-O7
 0.9 with sigma of 0.01
 H7A-O7
 0.9 with sigma of 0.01
 Dy1-H5A \\sim Dy1-H5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N1A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3A) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C2, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, C2A, N2, N2A, W1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C1A, N1, N1A, W1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, N3A, C3, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C2)=Sof(N2)=Sof(C3)=Sof(N3)=1-FVAR(1)
 Sof(C2A)=Sof(C3A)=Sof(N2A)=Sof(N3A)=FVAR(1)
 Sof(C1A)=Sof(N1A)=1-FVAR(2)
 Sof(C1)=Sof(N1)=FVAR(2)
6.a Riding coordinates:
 O8(H8A,H8B), O6(H6B,H6C), O9(H9A,H9B)
6.b Free rotating group:
 O5(H5A,H5B)
6.c Rotating group:
 O2(H2A,H2B), O4(H4A,H4B)
6.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C22(H22),
 C23(H23), C24(H24), C25(H25), N6(H6A)
6.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4755(6) 0.2494(11) 0.1960(4) 0.025(3) Uani 0.66(3) 1 d . U P A 2
C1A C 0.5003(13) 0.260(2) 0.1931(9) 0.032(6) Uani 0.34(3) 1 d . U P A 3
C2 C 0.5302(6) 0.6183(17) 0.2210(7) 0.017(3) Uani 0.446(15) 1 d . U P A 2
C2A C 0.5416(6) 0.5803(15) 0.2106(6) 0.026(3) Uani 0.554(15) 1 d . U P A 1
C3A C 0.4375(5) 0.3158(15) 0.2786(5) 0.027(3) Uani 0.554(15) 1 d . U P A 1
C4 C 0.5494(2) 0.4947(6) 0.3182(2) 0.0219(12) Uani 1 1 d . . . . .
C5 C 0.6747(2) 0.0376(5) 0.3064(2) 0.0189(11) Uani 1 1 d . . . . .
H5 H 0.659690 0.008399 0.339170 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7082(2) -0.0151(5) 0.2245(2) 0.0190(11) Uani 1 1 d . . . . .
H6 H 0.716220 -0.083271 0.197681 0.023 Uiso 1 1 calc R U . . .
C7 C 0.71948(19) 0.1238(5) 0.2142(2) 0.0182(11) Uani 1 1 d . . . . .
H7 H 0.736235 0.149408 0.182217 0.022 Uiso 1 1 calc R U . . .
C8 C 0.70575(19) 0.2238(5) 0.2516(2) 0.0178(11) Uani 1 1 d . . . . .
H8 H 0.711825 0.320445 0.245040 0.021 Uiso 1 1 calc R U . . .
C9 C 0.68303(19) 0.1818(5) 0.29864(19) 0.0144(10) Uani 1 1 d . . . . .
C10 C 0.66969(18) 0.2894(5) 0.34023(18) 0.0134(10) Uani 1 1 d . . . . .
C11 C 0.6025(2) 0.3121(5) 0.4586(2) 0.0192(11) Uani 1 1 d . . . . .
C12 C 0.5834(2) 0.1674(6) 0.4683(3) 0.0337(15) Uani 1 1 d . . . . .
H12A H 0.549146 0.160046 0.452602 0.051 Uiso 1 1 calc R U . . .
H12B H 0.584572 0.148498 0.508494 0.051 Uiso 1 1 calc R U . . .
H12C H 0.603994 0.098715 0.450157 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5923(2) 0.4266(5) 0.4976(2) 0.0199(11) Uani 1 1 d . . . . .
C14 C 0.5585(2) 0.4125(6) 0.5382(2) 0.0261(12) Uani 1 1 d . . . . .
H14 H 0.539148 0.329766 0.540312 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5536(2) 0.5219(6) 0.5758(2) 0.0283(13) Uani 1 1 d . . . . .
H15 H 0.529560 0.517291 0.602769 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5840(2) 0.6363(6) 0.5732(2) 0.0237(12) Uani 1 1 d . . . . .
H16 H 0.582925 0.708870 0.600220 0.028 Uiso 1 1 calc R U . . .
C17 C 0.61672(19) 0.6458(5) 0.53043(19) 0.0179(11) Uani 1 1 d . . . . .
C18 C 0.65129(19) 0.7647(5) 0.52568(19) 0.0161(10) Uani 1 1 d . . . . .
C19 C 0.6546(2) 0.8786(6) 0.5686(2) 0.0288(13) Uani 1 1 d . . . . .
H19A H 0.683809 0.863073 0.594227 0.043 Uiso 1 1 calc R U . . .
H19B H 0.624787 0.877695 0.589516 0.043 Uiso 1 1 calc R U . . .
H19C H 0.657512 0.969650 0.550066 0.043 Uiso 1 1 calc R U . . .
C20 C 0.72696(18) 0.8705(5) 0.4254(2) 0.0150(10) Uani 1 1 d . . . . .
C21 C 0.75849(19) 0.9918(5) 0.41238(19) 0.0146(10) Uani 1 1 d . . . . .
C22 C 0.7963(2) 0.9793(5) 0.3764(2) 0.0178(11) Uani 1 1 d . . . . .
H22 H 0.802814 0.891683 0.359400 0.021 Uiso 1 1 calc R U . . .
C23 C 0.8246(2) 1.0967(5) 0.3655(2) 0.0231(12) Uani 1 1 d . . . . .
H23 H 0.851539 1.090576 0.342128 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8124(2) 1.2232(5) 0.3898(2) 0.0214(12) Uani 1 1 d . . . . .
H24 H 0.831712 1.303370 0.382210 0.026 Uiso 1 1 calc R U . . .
C25 C 0.74953(19) 1.1245(5) 0.43435(19) 0.0168(11) Uani 1 1 d . . . . .
H25 H 0.723521 1.133404 0.458794 0.020 Uiso 1 1 calc R U . . .
Dy1 Dy 0.65867(2) 0.60100(2) 0.39962(2) 0.01134(6) Uani 1 1 d D . . . .
N1 N 0.4617(6) 0.1577(9) 0.1650(4) 0.040(4) Uani 0.66(3) 1 d . U P A 2
N1A N 0.4950(14) 0.167(2) 0.1609(7) 0.046(7) Uani 0.34(3) 1 d . U P A 3
N2 N 0.5452(6) 0.7252(16) 0.2056(7) 0.038(4) Uani 0.446(15) 1 d . U P A 2
N2A N 0.5657(6) 0.6674(15) 0.1944(5) 0.048(4) Uani 0.554(15) 1 d . U P A 1
N3A N 0.4051(4) 0.2520(15) 0.2951(4) 0.057(5) Uani 0.554(15) 1 d . U P A 1
N4 N 0.57809(18) 0.5319(5) 0.3521(2) 0.0279(11) Uani 1 1 d . . . . .
N5 N 0.68673(17) -0.0592(4) 0.27015(17) 0.0198(10) Uani 1 1 d . . . . .
N6 N 0.63948(16) 0.2476(4) 0.37948(16) 0.0172(9) Uani 1 1 d . . . . .
H6A H 0.626815 0.162547 0.379833 0.021 Uiso 1 1 calc R U . . .
N7 N 0.62975(16) 0.3468(4) 0.41899(15) 0.0135(9) Uani 1 1 d . . . . .
N8 N 0.61924(16) 0.5444(4) 0.49170(16) 0.0157(9) Uani 1 1 d . . . . .
N9 N 0.67666(15) 0.7621(4) 0.48222(16) 0.0146(9) Uani 1 1 d . . . . .
N10 N 0.70819(16) 0.8754(4) 0.47536(16) 0.0162(9) Uani 1 1 d . . . . .
N11 N 0.77521(17) 1.2393(4) 0.42313(17) 0.0194(10) Uani 1 1 d . . . . .
O1 O 0.68729(13) 0.4093(3) 0.34010(13) 0.0144(7) Uani 1 1 d . . . . .
O2 O 0.65667(14) 0.6778(3) 0.30410(13) 0.0192(8) Uani 1 1 d . . . . .
H2A H 0.661835 0.772000 0.301278 0.029 Uiso 1 1 d R U . . .
H2B H 0.626005 0.668310 0.286078 0.029 Uiso 1 1 d R U . . .
O3 O 0.71943(13) 0.7730(3) 0.38957(13) 0.0160(7) Uani 1 1 d . . . . .
O4 O 0.60668(14) 0.8059(3) 0.39762(14) 0.0204(8) Uani 1 1 d . . . . .
H4A H 0.589078 0.810408 0.366282 0.031 Uiso 1 1 d DR U . . .
H4B H 0.584888 0.798838 0.422452 0.031 Uiso 1 1 d R U . . .
O5 O 0.72899(13) 0.4970(3) 0.44405(14) 0.0168(8) Uani 1 1 d G . . . .
H5A H 0.748751 0.533193 0.469058 0.025 Uiso 1 1 d DG U . . .
H5B H 0.741692 0.417498 0.437510 0.025 Uiso 1 1 d DG U . . .
W1 W 0.500000 0.42281(3) 0.250000 0.01524(8) Uani 1 2 d DS T P . .
C3 C 0.4238(5) 0.3904(19) 0.2740(6) 0.030(4) Uani 0.446(15) 1 d D U P A 2
N3 N 0.3832(5) 0.383(2) 0.2872(6) 0.061(6) Uani 0.446(15) 1 d . U P A 2
O8 O 0.52906(19) 1.0297(5) 0.08315(19) 0.0519(13) Uani 1 1 d . . . . .
H8A H 0.507939 1.074721 0.100757 0.078 Uiso 1 1 d R U . . .
H8B H 0.544019 0.971081 0.105147 0.078 Uiso 1 1 d DR U . . .
O7 O 0.59621(19) 0.9397(6) 0.1616(2) 0.0527(13) Uani 1 1 d D . . . .
H7A H 0.6242(4) 0.963(2) 0.1510(9) 0.079 Uiso 1 1 d D U . . .
H7B H 0.590(3) 1.000(7) 0.190(2) 0.079 Uiso 1 1 d D U . . .
O6 O 0.5598(2) 0.8911(6) 0.3006(2) 0.0746(18) Uani 1 1 d . . . . .
H6B H 0.528916 0.874322 0.301043 0.112 Uiso 1 1 d R U . . .
H6C H 0.562526 0.977532 0.309093 0.112 Uiso 1 1 d DR U . . .
O9 O 0.46469(15) 0.8454(4) 0.02683(16) 0.0308(9) Uani 1 1 d . . . . .
H9A H 0.479117 0.906522 0.047993 0.046 Uiso 1 1 d DR U . . .
H9B H 0.457307 0.881462 -0.005077 0.046 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
C1 N1 1.191(12) . ?
C1 W1 2.177(10) . ?
C1A N1A 1.18(3) . ?
C1A W1 2.07(2) . ?
C2 N2 1.165(19) . ?
C2 W1 2.168(16) . ?
C2A N2A 1.138(16) . ?
C2A W1 2.135(14) . ?
C3A N3A 1.158(14) . ?
C3A W1 2.128(11) . ?
C4 N4 1.143(7) . ?
C4 W1 2.156(6) . ?
C5 H5 0.9500 . ?
C5 C9 1.406(6) . ?
C5 N5 1.324(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(7) . ?
C6 N5 1.342(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(7) . ?
C9 C10 1.492(7) . ?
C10 N6 1.348(6) . ?
C10 O1 1.238(6) . ?
C11 C12 1.496(7) . ?
C11 C13 1.475(7) . ?
C11 N7 1.286(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.386(7) . ?
C13 N8 1.352(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(7) . ?
C17 C18 1.479(7) . ?
C17 N8 1.345(6) . ?
C18 C19 1.494(7) . ?
C18 N9 1.287(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.482(7) . ?
C20 N10 1.334(6) . ?
C20 O3 1.273(6) . ?
C21 C22 1.389(7) . ?
C21 C25 1.397(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(7) . ?
C24 H24 0.9500 . ?
C24 N11 1.337(7) . ?
C25 H25 0.9500 . ?
C25 N11 1.334(7) . ?
Dy1 N4 2.482(5) . ?
Dy1 N7 2.596(4) . ?
Dy1 N8 2.575(4) . ?
Dy1 N9 2.529(4) . ?
Dy1 O1 2.475(3) . ?
Dy1 O2 2.404(3) . ?
Dy1 O3 2.345(3) . ?
Dy1 O4 2.405(3) . ?
Dy1 O5 2.339(3) . ?
N6 H6A 0.8800 . ?
N6 N7 1.377(5) . ?
N9 N10 1.392(6) . ?
O2 H2A 0.9116 . ?
O2 H2B 0.9145 . ?
O4 H4A 0.8644 . ?
O4 H4B 0.8688 . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8506 . ?
C3 N3 1.166(17) . ?
O8 H8A 0.8498 . ?
O8 H8B 0.8520 . ?
O7 H7A 0.844(9) . ?
O7 H7B 0.907(10) . ?
O6 H6B 0.8513 . ?
O6 H6C 0.8502 . ?
O9 H9A 0.8502 . ?
O9 H9B 0.8510 . ?

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
N1 C1 W1 177.8(9) . . ?
N1A C1A W1 173(2) . . ?
N2 C2 W1 178.0(14) . . ?
N2A C2A W1 173.7(13) . . ?
N3A C3A W1 176.5(12) . . ?
N4 C4 W1 175.3(5) . . ?
C9 C5 H5 118.5 . . ?
N5 C5 H5 118.5 . . ?
N5 C5 C9 122.9(5) . . ?
C7 C6 H6 118.0 . . ?
N5 C6 H6 118.0 . . ?
N5 C6 C7 123.9(5) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.3(5) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(5) . . ?
C9 C8 H8 120.4 . . ?
C5 C9 C10 122.2(4) . . ?
C8 C9 C5 118.4(4) . . ?
C8 C9 C10 119.3(4) . . ?
N6 C10 C9 116.8(4) . . ?
O1 C10 C9 121.5(4) . . ?
O1 C10 N6 121.7(4) . . ?
C13 C11 C12 120.1(5) . . ?
N7 C11 C12 125.0(5) . . ?
N7 C11 C13 114.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 122.4(5) . . ?
N8 C13 C11 115.0(5) . . ?
N8 C13 C14 122.7(5) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(5) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 122.6(5) . . ?
N8 C17 C16 121.6(5) . . ?
N8 C17 C18 115.8(4) . . ?
C17 C18 C19 120.8(5) . . ?
N9 C18 C17 115.0(4) . . ?
N9 C18 C19 124.2(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C20 C21 115.0(4) . . ?
O3 C20 C21 119.7(4) . . ?
O3 C20 N10 125.4(5) . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 C25 117.8(5) . . ?
C25 C21 C20 120.6(5) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(5) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.0(5) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 117.9 . . ?
N11 C24 C23 124.2(5) . . ?
N11 C24 H24 117.9 . . ?
C21 C25 H25 118.0 . . ?
N11 C25 C21 124.1(5) . . ?
N11 C25 H25 118.0 . . ?
N4 Dy1 N7 64.46(14) . . ?
N4 Dy1 N8 86.41(15) . . ?
N4 Dy1 N9 129.71(15) . . ?
N8 Dy1 N7 60.26(12) . . ?
N9 Dy1 N7 118.05(12) . . ?
N9 Dy1 N8 61.51(13) . . ?
O1 Dy1 N4 80.69(14) . . ?
O1 Dy1 N7 61.64(11) . . ?
O1 Dy1 N8 120.33(11) . . ?
O1 Dy1 N9 148.12(12) . . ?
O2 Dy1 N4 71.26(14) . . ?
O2 Dy1 N7 117.81(11) . . ?
O2 Dy1 N8 153.92(13) . . ?
O2 Dy1 N9 123.66(12) . . ?
O2 Dy1 O1 70.22(11) . . ?
O2 Dy1 O4 76.00(12) . . ?
O3 Dy1 N4 137.62(13) . . ?
O3 Dy1 N7 153.09(13) . . ?
O3 Dy1 N8 124.62(12) . . ?
O3 Dy1 N9 63.71(12) . . ?
O3 Dy1 O1 101.96(11) . . ?
O3 Dy1 O2 70.17(11) . . ?
O3 Dy1 O4 81.05(12) . . ?
O4 Dy1 N4 73.20(14) . . ?
O4 Dy1 N7 125.28(13) . . ?
O4 Dy1 N8 84.92(12) . . ?
O4 Dy1 N9 66.73(12) . . ?
O4 Dy1 O1 142.43(11) . . ?
O5 Dy1 N4 139.53(14) . . ?
O5 Dy1 N7 76.66(12) . . ?
O5 Dy1 N8 83.76(13) . . ?
O5 Dy1 N9 77.95(12) . . ?
O5 Dy1 O1 70.99(11) . . ?
O5 Dy1 O2 121.98(13) . . ?
O5 Dy1 O3 77.74(12) . . ?
O5 Dy1 O4 144.11(11) . . ?
C4 N4 Dy1 160.8(5) . . ?
C5 N5 C6 117.3(4) . . ?
C10 N6 H6A 122.2 . . ?
C10 N6 N7 115.6(4) . . ?
N7 N6 H6A 122.2 . . ?
C11 N7 Dy1 124.6(3) . . ?
C11 N7 N6 118.6(4) . . ?
N6 N7 Dy1 116.3(3) . . ?
C13 N8 Dy1 121.4(3) . . ?
C17 N8 C13 118.1(4) . . ?
C17 N8 Dy1 119.1(3) . . ?
C18 N9 Dy1 124.2(3) . . ?
C18 N9 N10 116.4(4) . . ?
N10 N9 Dy1 117.7(3) . . ?
C20 N10 N9 110.7(4) . . ?
C25 N11 C24 116.7(4) . . ?
C10 O1 Dy1 123.0(3) . . ?
Dy1 O2 H2A 112.1 . . ?
Dy1 O2 H2B 112.5 . . ?
H2A O2 H2B 101.6 . . ?
C20 O3 Dy1 121.5(3) . . ?
Dy1 O4 H4A 110.2 . . ?
Dy1 O4 H4B 110.3 . . ?
H4A O4 H4B 103.9 . . ?
Dy1 O5 H5A 127.2 . . ?
Dy1 O5 H5B 128.3 . . ?
H5A O5 H5B 104.4 . . ?
C1 W1 C1 81.3(5) 2_655 . ?
C1A W1 C4 135.3(8) . . ?
C1A W1 C4 76.5(7) 2_655 . ?
C2 W1 C1 124.5(6) . . ?
C2 W1 C1 137.4(6) 2_655 . ?
C2A W1 C1 114.7(5) 2_655 2_655 ?
C2A W1 C1 130.4(6) . 2_655 ?
C2A W1 C2 14.6(4) 2_655 2_655 ?
C2A W1 C2 76.1(7) . 2_655 ?
C2A W1 C2A 90.7(8) 2_655 . ?
C2A W1 C4 78.1(4) 2_655 2_655 ?
C2A W1 C4 76.0(5) 2_655 . ?
C2A W1 C4 76.0(5) . 2_655 ?
C2A W1 C4 78.1(4) . . ?
C3A W1 C1 67.1(5) 2_655 2_655 ?
C3A W1 C1 70.2(5) . 2_655 ?
C3A W1 C2 89.0(5) . 2_655 ?
C3A W1 C2 147.2(7) 2_655 2_655 ?
C3A W1 C2A 159.1(6) . . ?
C3A W1 C2A 74.9(5) . 2_655 ?
C3A W1 C2A 159.1(6) 2_655 2_655 ?
C3A W1 C2A 74.9(5) 2_655 . ?
C3A W1 C3A 122.8(8) . 2_655 ?
C3A W1 C4 86.1(3) 2_655 . ?
C3A W1 C4 86.1(3) . 2_655 ?
C3A W1 C4 111.9(3) . . ?
C3A W1 C4 111.9(3) 2_655 2_655 ?
C4 W1 C1 68.8(3) . 2_655 ?
C4 W1 C1 68.8(3) 2_655 . ?
C4 W1 C1 147.5(4) 2_655 2_655 ?
C4 W1 C1 147.5(4) . . ?
C4 W1 C2 75.1(5) 2_655 2_655 ?
C4 W1 C2 73.2(5) 2_655 . ?
C4 W1 C2 73.2(5) . 2_655 ?
C4 W1 C2 75.1(5) . . ?
C4 W1 C4 142.9(3) . 2_655 ?
N3 C3 W1 175.3(15) . . ?
H8A O8 H8B 109.3 . . ?
H7A O7 H7B 105(6) . . ?
H6B O6 H6C 104.4 . . ?
H9A O9 H9B 109.4 . . ?

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
C5 C9 C10 N6 -14.3(7) . . . . ?
C5 C9 C10 O1 162.6(5) . . . . ?
C6 C7 C8 C9 2.3(7) . . . . ?
C7 C6 N5 C5 1.7(8) . . . . ?
C7 C8 C9 C5 -0.2(7) . . . . ?
C7 C8 C9 C10 177.9(4) . . . . ?
C8 C9 C10 N6 167.7(4) . . . . ?
C8 C9 C10 O1 -15.4(7) . . . . ?
C9 C5 N5 C6 0.6(8) . . . . ?
C9 C10 N6 N7 176.9(4) . . . . ?
C9 C10 O1 Dy1 171.8(3) . . . . ?
C10 N6 N7 C11 -177.8(4) . . . . ?
C10 N6 N7 Dy1 10.2(5) . . . . ?
C11 C13 C14 C15 175.6(5) . . . . ?
C11 C13 N8 C17 -171.3(4) . . . . ?
C11 C13 N8 Dy1 22.2(6) . . . . ?
C12 C11 C13 C14 -11.2(8) . . . . ?
C12 C11 C13 N8 167.1(5) . . . . ?
C12 C11 N7 Dy1 176.6(4) . . . . ?
C12 C11 N7 N6 5.3(8) . . . . ?
C13 C11 N7 Dy1 -6.2(6) . . . . ?
C13 C11 N7 N6 -177.5(4) . . . . ?
C13 C14 C15 C16 -3.3(8) . . . . ?
C14 C13 N8 C17 7.0(7) . . . . ?
C14 C13 N8 Dy1 -159.5(4) . . . . ?
C14 C15 C16 C17 4.7(8) . . . . ?
C15 C16 C17 C18 -178.8(5) . . . . ?
C15 C16 C17 N8 -0.3(8) . . . . ?
C16 C17 C18 C19 3.0(7) . . . . ?
C16 C17 C18 N9 -175.9(5) . . . . ?
C16 C17 N8 C13 -5.5(7) . . . . ?
C16 C17 N8 Dy1 161.3(4) . . . . ?
C17 C18 N9 Dy1 12.6(6) . . . . ?
C17 C18 N9 N10 177.6(4) . . . . ?
C18 C17 N8 C13 173.1(4) . . . . ?
C18 C17 N8 Dy1 -20.1(5) . . . . ?
C18 N9 N10 C20 -171.3(4) . . . . ?
C19 C18 N9 Dy1 -166.3(4) . . . . ?
C19 C18 N9 N10 -1.3(7) . . . . ?
C20 C21 C22 C23 179.7(4) . . . . ?
C20 C21 C25 N11 -177.7(4) . . . . ?
C21 C20 N10 N9 176.1(4) . . . . ?
C21 C20 O3 Dy1 -168.2(3) . . . . ?
C21 C22 C23 C24 -2.3(8) . . . . ?
C21 C25 N11 C24 -1.7(7) . . . . ?
C22 C21 C25 N11 -0.4(7) . . . . ?
C22 C23 C24 N11 0.2(8) . . . . ?
C23 C24 N11 C25 1.8(7) . . . . ?
C25 C21 C22 C23 2.4(7) . . . . ?
Dy1 N9 N10 C20 -5.2(5) . . . . ?
N5 C5 C9 C8 -1.3(8) . . . . ?
N5 C5 C9 C10 -179.3(5) . . . . ?
N5 C6 C7 C8 -3.2(8) . . . . ?
N6 C10 O1 Dy1 -11.4(6) . . . . ?
N7 C11 C13 C14 171.5(5) . . . . ?
N7 C11 C13 N8 -10.2(7) . . . . ?
N8 C13 C14 C15 -2.6(8) . . . . ?
N8 C17 C18 C19 -175.5(5) . . . . ?
N8 C17 C18 N9 5.5(6) . . . . ?
N10 C20 C21 C22 152.1(5) . . . . ?
N10 C20 C21 C25 -30.7(6) . . . . ?
N10 C20 O3 Dy1 11.1(6) . . . . ?
O1 C10 N6 N7 0.0(7) . . . . ?
O3 C20 C21 C22 -28.5(7) . . . . ?
O3 C20 C21 C25 148.7(5) . . . . ?
O3 C20 N10 N9 -3.3(7) . . . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2255070'
loop_
_audit_author_name
_audit_author_address
a
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C49.259 H48 Dy2 Mo N21.259 O10, 0.741(C N), 8(H2 O)'
_chemical_formula_sum            'C50 H64 Dy2 Mo N22 O18'
_chemical_formula_weight         1682.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.9939(9)
_cell_length_b                   9.5351(3)
_cell_length_c                   24.0996(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.714(3)
_cell_angle_gamma                90
_cell_volume                     6190.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7846
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      26.3630
_cell_measurement_theta_min      1.7340
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    2.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -10.27 349.73   0.50    8.00  74.14 -16.73  31.50    --   720
  2  ω    -67.05  21.45   0.50    8.00    --  -16.77  84.99  39.90  177
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5251
_reflns_number_total             8872
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.766
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8872
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      0.863
_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)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7575(7)
 0.2425(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 Dy1-H5A \\sim Dy1-H5B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2A) \\sim Ueq,
Uanis(N2A) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(N3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C1, C1A, C2, C2A, C3, Mo1, N1, N1A, N2, N2A, N3, C3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C1A)=Sof(C2A)=Sof(N1A)=Sof(N2A)=Sof(C3A)=Sof(N3A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(N1)=Sof(N2)=Sof(N3)=FVAR(1)
7.a Riding coordinates:
 O4(H4A,H4B), O9(H9A,H9B)
7.b Free rotating group:
 O5(H5A,H5B), O6(H6B,H6C), O7(H7A,H7B), O8(H8A,H8B)
7.c Rotating group:
 O2(H2B,H2A)
7.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C22(H22),
 C23(H23), C24(H24), C25(H25), N6(H6A)
7.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5255(8) 0.759(2) 0.8047(9) 0.028(5) Uani 0.63(3) 1 d . U P A 1
C1A C 0.5053(13) 0.745(4) 0.8056(15) 0.024(8) Uani 0.37(3) 1 d . U P A 2
C2 C 0.4361(6) 0.678(2) 0.7801(7) 0.023(4) Uani 0.63(3) 1 d . U P A 1
C2A C 0.4237(12) 0.616(3) 0.7758(12) 0.022(7) Uani 0.37(3) 1 d . U P A 2
C3 C 0.4602(9) 0.417(2) 0.7874(11) 0.026(6) Uani 0.63(3) 1 d . U P A 1
C4 C 0.4503(3) 0.5089(9) 0.6828(4) 0.026(2) Uani 1 1 d . . . . .
C5 C 0.3255(3) 0.9582(8) 0.6933(4) 0.021(2) Uani 1 1 d . . . . .
H5 H 0.340890 0.986191 0.660720 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2913(3) 1.0146(9) 0.7746(4) 0.028(2) Uani 1 1 d . . . . .
H6 H 0.282584 1.083055 0.800875 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2806(3) 0.8755(8) 0.7851(4) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.264021 0.849739 0.817190 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2946(3) 0.7753(8) 0.7480(3) 0.022(2) Uani 1 1 d . . . . .
H8 H 0.289020 0.678571 0.754700 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3170(3) 0.8177(9) 0.7007(3) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.3299(3) 0.7103(9) 0.6599(3) 0.020(2) Uani 1 1 d . . . . .
C11 C 0.3973(3) 0.6874(8) 0.5414(4) 0.021(2) Uani 1 1 d . . . . .
C12 C 0.4166(4) 0.8322(8) 0.5315(4) 0.033(3) Uani 1 1 d . . . . .
H12A H 0.396210 0.900931 0.549885 0.049 Uiso 1 1 calc R U . . .
H12B H 0.415051 0.851085 0.491442 0.049 Uiso 1 1 calc R U . . .
H12C H 0.451069 0.839137 0.546653 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4077(3) 0.5734(9) 0.5025(3) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.4411(3) 0.5877(9) 0.4613(3) 0.026(2) Uani 1 1 d . . . . .
H14 H 0.459835 0.671232 0.458141 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4462(3) 0.4775(9) 0.4250(4) 0.029(2) Uani 1 1 d . . . . .
H15 H 0.470621 0.480627 0.398393 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4154(3) 0.3630(8) 0.4280(4) 0.025(2) Uani 1 1 d . . . . .
H16 H 0.416613 0.289669 0.401454 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3830(3) 0.3554(8) 0.4696(3) 0.020(2) Uani 1 1 d . . . . .
C18 C 0.3489(3) 0.2355(9) 0.4751(3) 0.021(2) Uani 1 1 d . . . . .
C19 C 0.3448(3) 0.1217(9) 0.4314(4) 0.033(2) Uani 1 1 d . . . . .
H19A H 0.349532 0.029932 0.449307 0.049 Uiso 1 1 calc R U . . .
H19B H 0.370277 0.135904 0.404834 0.049 Uiso 1 1 calc R U . . .
H19C H 0.311840 0.125402 0.411817 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2728(3) 0.1312(9) 0.5742(4) 0.024(2) Uani 1 1 d . . . . .
C21 C 0.2412(3) 0.0055(8) 0.5877(3) 0.0145(19) Uani 1 1 d . . . . .
C22 C 0.2036(3) 0.0203(8) 0.6236(3) 0.022(2) Uani 1 1 d . . . . .
H22 H 0.197429 0.108663 0.640016 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1751(3) -0.0958(8) 0.6354(3) 0.026(2) Uani 1 1 d . . . . .
H23 H 0.148523 -0.089004 0.659214 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1870(3) -0.2215(9) 0.6111(3) 0.028(2) Uani 1 1 d . U . . .
H24 H 0.167605 -0.301315 0.618938 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2507(3) -0.1251(8) 0.5658(3) 0.023(2) Uani 1 1 d . . . . .
H25 H 0.276999 -0.134759 0.541701 0.028 Uiso 1 1 calc R U . . .
Dy1 Dy 0.34118(2) 0.39913(4) 0.60029(2) 0.01591(12) Uani 1 1 d D . . . .
Mo1 Mo 0.500000 0.57997(10) 0.750000 0.0189(3) Uani 1 2 d S T P . .
N1 N 0.5383(7) 0.8493(17) 0.8339(8) 0.033(5) Uani 0.63(3) 1 d . U P A 1
N1A N 0.5109(16) 0.833(4) 0.8399(14) 0.056(10) Uani 0.37(3) 1 d . U P A 2
N2 N 0.4027(6) 0.738(2) 0.7968(6) 0.055(7) Uani 0.63(3) 1 d . U P A 1
N2A N 0.3857(11) 0.624(4) 0.7895(13) 0.066(11) Uani 0.37(3) 1 d . U P A 2
N3 N 0.4369(8) 0.329(2) 0.8050(8) 0.049(6) Uani 0.63(3) 1 d . U P A 1
N4 N 0.4217(3) 0.4686(7) 0.6488(3) 0.0274(19) Uani 1 1 d . . . . .
N5 N 0.3135(3) 1.0585(7) 0.7292(3) 0.030(2) Uani 1 1 d . . . . .
N6 N 0.3606(2) 0.7503(7) 0.6209(3) 0.0200(17) Uani 1 1 d . . . . .
H6A H 0.373760 0.834714 0.621025 0.024 Uiso 1 1 calc R U . . .
N7 N 0.3703(3) 0.6533(7) 0.5810(3) 0.0195(17) Uani 1 1 d . . . . .
N8 N 0.3811(2) 0.4542(6) 0.5087(3) 0.0147(16) Uani 1 1 d . . . . .
N9 N 0.3228(3) 0.2388(6) 0.5181(3) 0.0195(17) Uani 1 1 d . . . . .
N10 N 0.2919(3) 0.1248(6) 0.5249(3) 0.0175(16) Uani 1 1 d . . . . .
N11 N 0.2240(3) -0.2385(6) 0.5774(3) 0.0228(18) Uani 1 1 d . . . . .
O1 O 0.3126(2) 0.5903(5) 0.6598(2) 0.0188(13) Uani 1 1 d . . . . .
O2 O 0.3443(2) 0.3211(5) 0.6959(2) 0.0249(14) Uani 1 1 d . U . . .
H2B H 0.336866 0.232341 0.696558 0.037 Uiso 1 1 d R U . . .
H2A H 0.320880 0.362006 0.712977 0.037 Uiso 1 1 d R U . . .
O3 O 0.2801(2) 0.2270(6) 0.6105(2) 0.0209(14) Uani 1 1 d . . . . .
O4 O 0.3936(2) 0.1954(5) 0.6019(2) 0.0251(14) Uani 1 1 d . . . . .
H4A H 0.404973 0.178632 0.634615 0.038 Uiso 1 1 d R U . . .
H4B H 0.416583 0.207262 0.578605 0.038 Uiso 1 1 d R U . . .
O5 O 0.2709(2) 0.5031(5) 0.5561(2) 0.0224(14) Uani 1 1 d G . . . .
H5A H 0.251686 0.468738 0.529018 0.034 Uiso 1 1 d DG U . . .
H5B H 0.261737 0.590375 0.558404 0.034 Uiso 1 1 d DG U . . .
C3A C 0.4690(15) 0.377(4) 0.7807(18) 0.018(9) Uani 0.37(3) 1 d . U P A 2
N3A N 0.4528(11) 0.275(3) 0.7945(13) 0.026(7) Uani 0.37(3) 1 d . U P A 2
O6 O 0.4644(3) 0.1541(6) 0.5267(3) 0.0349(17) Uani 1 1 d G . . . .
H6B H 0.490566 0.113820 0.542623 0.052 Uiso 1 1 d G U . . .
H6C H 0.459031 0.109542 0.495440 0.052 Uiso 1 1 d G U . . .
O7 O 0.5289(3) -0.0305(8) 0.5827(3) 0.0486(19) Uani 1 1 d G . . . .
H7A H 0.545053 0.031250 0.603436 0.073 Uiso 1 1 d G U . . .
H7B H 0.505333 -0.059371 0.602798 0.073 Uiso 1 1 d G U . . .
O8 O 0.5970(3) 0.0573(8) 0.6611(3) 0.056(2) Uani 1 1 d G . . . .
H8A H 0.587179 0.141547 0.668891 0.084 Uiso 1 1 d G U . . .
H8B H 0.588645 0.006455 0.688989 0.084 Uiso 1 1 d G U . . .
O9 O 0.5571(3) 1.1166(8) 0.8023(3) 0.084(3) Uani 1 1 d . . . . .
H9A H 0.530059 1.154256 0.811471 0.126 Uiso 1 1 d R U . . .
H9B H 0.553689 1.031376 0.811171 0.126 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
C1 Mo1 2.24(2) . ?
C1 N1 1.15(2) . ?
C1A Mo1 2.06(4) . ?
C1A N1A 1.18(4) . ?
C2 Mo1 2.130(17) . ?
C2 N2 1.160(19) . ?
C2A Mo1 2.22(3) . ?
C2A N2A 1.10(3) . ?
C3 Mo1 2.13(2) . ?
C3 N3 1.14(3) . ?
C4 Mo1 2.145(10) . ?
C4 N4 1.154(10) . ?
C5 H5 0.9500 . ?
C5 C9 1.373(11) . ?
C5 N5 1.344(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(11) . ?
C6 N5 1.346(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(11) . ?
C9 C10 1.478(11) . ?
C10 N6 1.347(10) . ?
C10 O1 1.236(9) . ?
C11 C12 1.500(11) . ?
C11 C13 1.473(11) . ?
C11 N7 1.280(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.390(11) . ?
C13 N8 1.359(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(11) . ?
C17 C18 1.479(11) . ?
C17 N8 1.335(10) . ?
C18 C19 1.511(10) . ?
C18 N9 1.291(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.517(11) . ?
C20 N10 1.328(10) . ?
C20 O3 1.271(9) . ?
C21 C22 1.384(11) . ?
C21 C25 1.383(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(11) . ?
C24 H24 0.9500 . ?
C24 N11 1.336(10) . ?
C25 H25 0.9500 . ?
C25 N11 1.340(10) . ?
Dy1 N4 2.491(8) . ?
Dy1 N7 2.599(7) . ?
Dy1 N8 2.572(6) . ?
Dy1 N9 2.525(6) . ?
Dy1 O1 2.474(5) . ?
Dy1 O2 2.417(5) . ?
Dy1 O3 2.351(5) . ?
Dy1 O4 2.402(5) . ?
Dy1 O5 2.337(5) . ?
N6 H6A 0.8800 . ?
N6 N7 1.372(8) . ?
N9 N10 1.387(8) . ?
O2 H2B 0.8705 . ?
O2 H2A 0.8690 . ?
O4 H4A 0.8432 . ?
O4 H4B 0.8704 . ?
O5 H5A 0.8704 . ?
O5 H5B 0.8701 . ?
C3A N3A 1.13(4) . ?
O6 H6B 0.8713 . ?
O6 H6C 0.8686 . ?
O7 H7A 0.8702 . ?
O7 H7B 0.8698 . ?
O8 H8A 0.8706 . ?
O8 H8B 0.8706 . ?
O9 H9A 0.8548 . ?
O9 H9B 0.8464 . ?

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
N1 C1 Mo1 178(2) . . ?
N1A C1A Mo1 175(3) . . ?
N2 C2 Mo1 176.4(16) . . ?
N2A C2A Mo1 175(3) . . ?
N3 C3 Mo1 176(2) . . ?
N4 C4 Mo1 176.1(8) . . ?
C9 C5 H5 117.9 . . ?
N5 C5 H5 117.9 . . ?
N5 C5 C9 124.1(9) . . ?
C7 C6 H6 118.1 . . ?
N5 C6 H6 118.1 . . ?
N5 C6 C7 123.8(8) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(8) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(8) . . ?
C9 C8 H8 120.5 . . ?
C5 C9 C8 118.6(8) . . ?
C5 C9 C10 122.7(8) . . ?
C8 C9 C10 118.7(8) . . ?
N6 C10 C9 116.8(8) . . ?
O1 C10 C9 122.4(8) . . ?
O1 C10 N6 120.7(7) . . ?
C13 C11 C12 119.7(8) . . ?
N7 C11 C12 124.9(8) . . ?
N7 C11 C13 115.4(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 122.8(8) . . ?
N8 C13 C11 115.0(7) . . ?
N8 C13 C14 122.2(8) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(8) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(8) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(8) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 122.4(8) . . ?
N8 C17 C16 122.1(8) . . ?
N8 C17 C18 115.5(7) . . ?
C17 C18 C19 120.7(7) . . ?
N9 C18 C17 115.3(7) . . ?
N9 C18 C19 123.9(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C20 C21 114.3(7) . . ?
O3 C20 C21 119.0(8) . . ?
O3 C20 N10 126.7(8) . . ?
C22 C21 C20 119.9(7) . . ?
C25 C21 C20 120.6(7) . . ?
C25 C21 C22 119.5(7) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.1(7) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 121.4 . . ?
C24 C23 C22 117.3(8) . . ?
C24 C23 H23 121.4 . . ?
C23 C24 H24 117.7 . . ?
N11 C24 C23 124.5(8) . . ?
N11 C24 H24 117.7 . . ?
C21 C25 H25 118.9 . . ?
N11 C25 C21 122.1(8) . . ?
N11 C25 H25 118.9 . . ?
N4 Dy1 N7 64.6(2) . . ?
N4 Dy1 N8 87.0(2) . . ?
N4 Dy1 N9 130.6(2) . . ?
N8 Dy1 N7 60.5(2) . . ?
N9 Dy1 N7 118.1(2) . . ?
N9 Dy1 N8 61.5(2) . . ?
O1 Dy1 N4 80.0(2) . . ?
O1 Dy1 N7 61.70(19) . . ?
O1 Dy1 N8 120.71(18) . . ?
O1 Dy1 N9 148.0(2) . . ?
O2 Dy1 N4 70.0(2) . . ?
O2 Dy1 N7 117.73(19) . . ?
O2 Dy1 N8 152.9(2) . . ?
O2 Dy1 N9 123.65(19) . . ?
O2 Dy1 O1 70.55(17) . . ?
O3 Dy1 N4 137.2(2) . . ?
O3 Dy1 N7 153.1(2) . . ?
O3 Dy1 N8 124.60(19) . . ?
O3 Dy1 N9 63.6(2) . . ?
O3 Dy1 O1 101.92(18) . . ?
O3 Dy1 O2 70.54(18) . . ?
O3 Dy1 O4 81.38(19) . . ?
O4 Dy1 N4 73.3(2) . . ?
O4 Dy1 N7 124.9(2) . . ?
O4 Dy1 N8 84.26(19) . . ?
O4 Dy1 N9 66.9(2) . . ?
O4 Dy1 O1 142.39(18) . . ?
O4 Dy1 O2 75.63(19) . . ?
O5 Dy1 N4 139.4(2) . . ?
O5 Dy1 N7 76.6(2) . . ?
O5 Dy1 N8 84.0(2) . . ?
O5 Dy1 N9 77.7(2) . . ?
O5 Dy1 O1 71.15(18) . . ?
O5 Dy1 O2 122.8(2) . . ?
O5 Dy1 O3 77.83(19) . . ?
O5 Dy1 O4 144.18(18) . . ?
C1 Mo1 C1 80.5(11) . 2_656 ?
C1A Mo1 C2A 92.3(13) 2_656 . ?
C1A Mo1 C2A 74.1(11) . . ?
C1A Mo1 C4 138.1(10) . . ?
C1A Mo1 C4 74.7(10) 2_656 . ?
C2 Mo1 C1 71.9(6) 2_656 2_656 ?
C2 Mo1 C1 71.9(6) . . ?
C2 Mo1 C1 68.9(9) . 2_656 ?
C2 Mo1 C1 68.9(9) 2_656 . ?
C2 Mo1 C2 127.9(12) 2_656 . ?
C2 Mo1 C2A 144.6(13) . 2_656 ?
C2 Mo1 C2A 18.0(7) 2_656 2_656 ?
C2 Mo1 C4 111.2(5) . 2_656 ?
C2 Mo1 C4 85.2(5) 2_656 2_656 ?
C2 Mo1 C4 85.2(5) . . ?
C2 Mo1 C4 111.2(5) 2_656 . ?
C2A Mo1 C2A 162.3(17) 2_656 . ?
C3 Mo1 C1 117.0(9) . . ?
C3 Mo1 C1 117.0(9) 2_656 2_656 ?
C3 Mo1 C1 131.6(9) . 2_656 ?
C3 Mo1 C1 131.6(9) 2_656 . ?
C3 Mo1 C2 155.3(10) . 2_656 ?
C3 Mo1 C2 155.3(10) 2_656 . ?
C3 Mo1 C2 74.6(7) 2_656 2_656 ?
C3 Mo1 C2 74.6(7) . . ?
C3 Mo1 C2A 137.4(12) . 2_656 ?
C3 Mo1 C2A 59.3(9) 2_656 2_656 ?
C3 Mo1 C3 85.8(13) . 2_656 ?
C3 Mo1 C4 75.9(7) 2_656 . ?
C3 Mo1 C4 77.3(7) 2_656 2_656 ?
C3 Mo1 C4 75.9(7) . 2_656 ?
C3 Mo1 C4 77.3(7) . . ?
C4 Mo1 C1 69.1(6) 2_656 . ?
C4 Mo1 C1 147.0(6) 2_656 2_656 ?
C4 Mo1 C1 147.0(6) . . ?
C4 Mo1 C1 69.1(6) . 2_656 ?
C4 Mo1 C2A 73.4(9) . . ?
C4 Mo1 C2A 73.4(9) 2_656 2_656 ?
C4 Mo1 C2A 112.5(8) . 2_656 ?
C4 Mo1 C2A 112.5(8) 2_656 . ?
C4 Mo1 C4 143.2(5) 2_656 . ?
C4 N4 Dy1 161.0(7) . . ?
C5 N5 C6 116.1(7) . . ?
C10 N6 H6A 121.6 . . ?
C10 N6 N7 116.9(7) . . ?
N7 N6 H6A 121.6 . . ?
C11 N7 Dy1 124.3(5) . . ?
C11 N7 N6 119.7(7) . . ?
N6 N7 Dy1 115.4(5) . . ?
C13 N8 Dy1 121.3(5) . . ?
C17 N8 C13 117.9(7) . . ?
C17 N8 Dy1 119.9(5) . . ?
C18 N9 Dy1 123.7(6) . . ?
C18 N9 N10 116.0(7) . . ?
N10 N9 Dy1 118.2(5) . . ?
C20 N10 N9 109.9(7) . . ?
C24 N11 C25 117.5(7) . . ?
C10 O1 Dy1 123.4(5) . . ?
Dy1 O2 H2B 108.8 . . ?
Dy1 O2 H2A 109.4 . . ?
H2B O2 H2A 104.6 . . ?
C20 O3 Dy1 120.6(5) . . ?
Dy1 O4 H4A 110.3 . . ?
Dy1 O4 H4B 109.2 . . ?
H4A O4 H4B 113.3 . . ?
Dy1 O5 H5A 127.4 . . ?
Dy1 O5 H5B 127.0 . . ?
H5A O5 H5B 104.6 . . ?
N3A C3A Mo1 178(4) . . ?
H6B O6 H6C 104.6 . . ?
H7A O7 H7B 104.6 . . ?
H8A O8 H8B 104.4 . . ?
H9A O9 H9B 103.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C9 C10 N6 14.6(12) . . . . ?
C5 C9 C10 O1 -163.2(8) . . . . ?
C6 C7 C8 C9 -2.5(13) . . . . ?
C7 C6 N5 C5 -0.4(13) . . . . ?
C7 C8 C9 C5 1.6(13) . . . . ?
C7 C8 C9 C10 -177.4(8) . . . . ?
C8 C9 C10 N6 -166.5(8) . . . . ?
C8 C9 C10 O1 15.8(12) . . . . ?
C9 C5 N5 C6 -0.6(13) . . . . ?
C9 C10 N6 N7 -176.2(7) . . . . ?
C9 C10 O1 Dy1 -172.0(5) . . . . ?
C10 N6 N7 C11 176.9(8) . . . . ?
C10 N6 N7 Dy1 -11.4(8) . . . . ?
C11 C13 C14 C15 -176.5(8) . . . . ?
C11 C13 N8 C17 169.9(7) . . . . ?
C11 C13 N8 Dy1 -21.2(9) . . . . ?
C12 C11 C13 C14 10.1(13) . . . . ?
C12 C11 C13 N8 -167.8(8) . . . . ?
C12 C11 N7 Dy1 -176.7(6) . . . . ?
C12 C11 N7 N6 -5.7(13) . . . . ?
C13 C11 N7 Dy1 5.8(10) . . . . ?
C13 C11 N7 N6 176.7(7) . . . . ?
C13 C14 C15 C16 5.3(13) . . . . ?
C14 C13 N8 C17 -8.0(12) . . . . ?
C14 C13 N8 Dy1 160.9(6) . . . . ?
C14 C15 C16 C17 -5.1(13) . . . . ?
C15 C16 C17 C18 179.9(8) . . . . ?
C15 C16 C17 N8 -1.9(13) . . . . ?
C16 C17 C18 C19 -6.0(13) . . . . ?
C16 C17 C18 N9 175.9(8) . . . . ?
C16 C17 N8 C13 8.3(12) . . . . ?
C16 C17 N8 Dy1 -160.8(6) . . . . ?
C17 C18 N9 Dy1 -14.7(10) . . . . ?
C17 C18 N9 N10 -177.9(7) . . . . ?
C18 C17 N8 C13 -173.3(7) . . . . ?
C18 C17 N8 Dy1 17.6(9) . . . . ?
C18 N9 N10 C20 171.1(7) . . . . ?
C19 C18 N9 Dy1 167.2(6) . . . . ?
C19 C18 N9 N10 4.0(12) . . . . ?
C20 C21 C22 C23 180.0(7) . . . . ?
C20 C21 C25 N11 179.1(7) . . . . ?
C21 C20 N10 N9 -175.7(6) . . . . ?
C21 C20 O3 Dy1 167.2(5) . . . . ?
C21 C22 C23 C24 1.5(12) . . . . ?
C21 C25 N11 C24 0.4(12) . . . . ?
C22 C21 C25 N11 1.3(12) . . . . ?
C22 C23 C24 N11 0.2(13) . . . . ?
C23 C24 N11 C25 -1.1(13) . . . . ?
C25 C21 C22 C23 -2.2(12) . . . . ?
Dy1 N9 N10 C20 6.9(8) . . . . ?
N5 C5 C9 C8 0.0(13) . . . . ?
N5 C5 C9 C10 178.9(8) . . . . ?
N5 C6 C7 C8 2.0(13) . . . . ?
N6 C10 O1 Dy1 10.4(10) . . . . ?
N7 C11 C13 C14 -172.3(8) . . . . ?
N7 C11 C13 N8 9.9(11) . . . . ?
N8 C13 C14 C15 1.2(13) . . . . ?
N8 C17 C18 C19 175.6(7) . . . . ?
N8 C17 C18 N9 -2.5(11) . . . . ?
N10 C20 C21 C22 -152.9(8) . . . . ?
N10 C20 C21 C25 29.2(11) . . . . ?
N10 C20 O3 Dy1 -9.6(12) . . . . ?
O1 C10 N6 N7 1.6(11) . . . . ?
O3 C20 C21 C22 29.8(12) . . . . ?
O3 C20 C21 C25 -148.0(8) . . . . ?
O3 C20 N10 N9 1.3(12) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7575(7)
2 0.2425(7)

_twin_special_details            
;
Component 2 rotated by -179.9877° 
around [-0.07 0.00 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2255072'
loop_
_audit_author_name
_audit_author_address
a
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C29 H26 Dy Mo N15 O5, 2(C O), 6(H2 O), H O, 2.5(O)'
_chemical_formula_sum            'C31 H39 Dy Mo N15 O16.50'
_chemical_formula_weight         1144.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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                   10.5532(9)
_cell_length_b                   11.6027(10)
_cell_length_c                   18.7684(16)
_cell_angle_alpha                92.524(2)
_cell_angle_beta                 95.871(2)
_cell_angle_gamma                108.109(2)
_cell_volume                     2165.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0869 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.8635. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55238
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.226
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8629
_reflns_number_total             9861
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'SIR2004  (Burla et al.,  2007)'
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9861
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.095
_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)+(0.0320P)²+9.0784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C30-O6
 1.42 with sigma of 0.02
 O18-O18_$2
 3 with sigma of 0.02
 O18_$2-O18
 2.6 with sigma of 0.02
 O14_$3-O18
 2.6 with sigma of 0.02
 O6-O18
 3 with sigma of 0.02
 O18-O14_$3
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O12)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(O13)=Sof(H13A)=Sof(H13B)=FVAR(1)
 Fixed Sof: O14(0.5)
6.a Everything fixed:
 H20A, H9B, H9C
6.b Free rotating group:
 O10(H10B,H10C), O21(H21A,H21B), O15(H15A,H15B), O11(H11A,H11B), O12(H12A,
 H12B), O13(H13A,H13B)
6.c Rotating group:
 O2(H2A,H2B), O4(H4A,H4B), O5(H5A,H5B)
6.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C18(H18), C19(H19), C20(H20), C26(H26),
 C27(H27), C28(H28), C29(H29), N9(H9A), N10(H10A), N15(H15)
6.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2692(4) 0.2090(4) 0.2217(2) 0.0227(9) Uani 1 1 d . . . . .
C2 C 0.1491(5) 0.3294(4) 0.1456(2) 0.0266(9) Uani 1 1 d . . . . .
C3 C 0.4005(5) 0.3585(4) 0.1246(2) 0.0300(10) Uani 1 1 d . . . . .
C4 C 0.3399(4) 0.5548(4) 0.1561(2) 0.0227(9) Uani 1 1 d . . . . .
C5 C 0.5231(4) 0.3882(4) 0.2498(2) 0.0225(9) Uani 1 1 d . . . . .
C6 C 0.3286(4) 0.3601(4) 0.3327(2) 0.0195(8) Uani 1 1 d . . . . .
C7 C 0.1729(4) 0.4638(4) 0.2642(2) 0.0198(8) Uani 1 1 d . . . . .
C8 C 0.4436(4) 0.5699(4) 0.2857(2) 0.0174(8) Uani 1 1 d . . . . .
C9 C 0.7143(5) 0.6132(5) 0.0915(2) 0.0334(11) Uani 1 1 d . . . . .
H9 H 0.651377 0.655277 0.080655 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7394(5) 0.5391(5) 0.0394(3) 0.0364(12) Uani 1 1 d . . . . .
H10 H 0.693165 0.528971 -0.007740 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8947(6) 0.4919(6) 0.1200(3) 0.0433(14) Uani 1 1 d . . . . .
H11 H 0.957435 0.449083 0.128988 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8733(5) 0.5639(5) 0.1743(2) 0.0323(11) Uani 1 1 d . . . . .
H12 H 0.920408 0.571242 0.221051 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7822(4) 0.6257(4) 0.1599(2) 0.0211(8) Uani 1 1 d . . . . .
C14 C 0.7571(4) 0.6993(4) 0.2213(2) 0.0195(8) Uani 1 1 d . . . . .
C15 C 0.6033(4) 0.9164(4) 0.2512(2) 0.0190(8) Uani 1 1 d . . . . .
C16 C 0.5358(5) 0.9321(5) 0.1800(2) 0.0295(10) Uani 1 1 d . . . . .
H16A H 0.584972 1.010709 0.163476 0.044 Uiso 1 1 calc R U . . .
H16B H 0.443389 0.929463 0.184791 0.044 Uiso 1 1 calc R U . . .
H16C H 0.534908 0.866481 0.145056 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5893(4) 0.9842(4) 0.3169(2) 0.0200(8) Uani 1 1 d . . . . .
C18 C 0.5244(4) 1.0724(4) 0.3136(2) 0.0243(9) Uani 1 1 d . . . . .
H18 H 0.481688 1.086111 0.269183 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5235(5) 1.1394(4) 0.3761(3) 0.0282(10) Uani 1 1 d . . . . .
H19 H 0.477784 1.198171 0.375482 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5895(4) 1.1200(4) 0.4395(2) 0.0253(9) Uani 1 1 d . . . . .
H20 H 0.591702 1.166590 0.482766 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6529(4) 1.0314(4) 0.4392(2) 0.0188(8) Uani 1 1 d . . . . .
C22 C 0.7344(4) 1.0123(4) 0.5041(2) 0.0181(8) Uani 1 1 d . . . . .
C23 C 0.7461(4) 1.0854(4) 0.5735(2) 0.0252(9) Uani 1 1 d . . . . .
H23A H 0.765706 1.039817 0.613632 0.038 Uiso 1 1 calc R U . . .
H23B H 0.661394 1.101723 0.577871 0.038 Uiso 1 1 calc R U . . .
H23C H 0.818913 1.162593 0.574569 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9063(4) 0.8154(4) 0.5421(2) 0.0173(8) Uani 1 1 d . . . . .
C25 C 0.9929(4) 0.7879(4) 0.6033(2) 0.0206(8) Uani 1 1 d . . . . .
C26 C 0.9955(4) 0.8334(4) 0.6735(2) 0.0272(9) Uani 1 1 d . . . . .
H26 H 0.940655 0.881660 0.684097 0.033 Uiso 1 1 calc R U . . .
C27 C 1.0789(5) 0.8073(5) 0.7274(3) 0.0423(14) Uani 1 1 d . . . . .
H27 H 1.082285 0.837948 0.775550 0.051 Uiso 1 1 calc R U . . .
C28 C 1.1504(5) 0.6898(5) 0.6456(4) 0.0465(15) Uani 1 1 d . . . . .
H28 H 1.202977 0.638523 0.637069 0.056 Uiso 1 1 calc R U . . .
C29 C 1.0698(4) 0.7134(5) 0.5898(3) 0.0328(11) Uani 1 1 d . . . . .
H29 H 1.066630 0.679144 0.542489 0.039 Uiso 1 1 calc R U . . .
Dy1 Dy 0.72854(2) 0.77174(2) 0.38797(2) 0.01417(6) Uani 1 1 d . . . . .
Mo1 Mo 0.32737(3) 0.40467(3) 0.22206(2) 0.01560(8) Uani 1 1 d . . . . .
N1 N 0.2370(4) 0.1049(4) 0.2203(2) 0.0307(9) Uani 1 1 d . . . . .
N2 N 0.0553(4) 0.2881(4) 0.1045(2) 0.0395(11) Uani 1 1 d . . . . .
N3 N 0.4375(5) 0.3327(5) 0.0728(2) 0.0473(12) Uani 1 1 d . . . . .
N4 N 0.3461(5) 0.6338(4) 0.1200(2) 0.0332(9) Uani 1 1 d . . . . .
N5 N 0.6270(4) 0.3784(4) 0.2668(2) 0.0317(9) Uani 1 1 d . . . . .
N6 N 0.3371(4) 0.3417(3) 0.39228(19) 0.0233(7) Uani 1 1 d . . . . .
N7 N 0.0942(4) 0.4982(4) 0.2880(2) 0.0277(8) Uani 1 1 d . . . . .
N8 N 0.5083(3) 0.6536(3) 0.32294(18) 0.0206(7) Uani 1 1 d . . . . .
N9 N 0.8280(4) 0.4817(4) 0.0549(2) 0.0343(9) Uani 1 1 d . . . . .
H9A H 0.843277 0.435004 0.020816 0.041 Uiso 1 1 calc R U . . .
N10 N 0.7015(3) 0.7856(3) 0.20438(18) 0.0215(7) Uani 1 1 d . . . . .
H10A H 0.681603 0.800459 0.159763 0.026 Uiso 1 1 calc R U . . .
N11 N 0.6781(3) 0.8489(3) 0.26273(18) 0.0189(7) Uani 1 1 d . . . . .
N12 N 0.6485(3) 0.9609(3) 0.37927(17) 0.0178(7) Uani 1 1 d . . . . .
N13 N 0.7931(3) 0.9315(3) 0.49439(17) 0.0165(6) Uani 1 1 d . . . . .
N14 N 0.8748(3) 0.9157(3) 0.55365(18) 0.0179(7) Uani 1 1 d . . . . .
N15 N 1.1550(4) 0.7388(4) 0.7116(3) 0.0477(13) Uani 1 1 d . . . . .
H15 H 1.210261 0.725630 0.746311 0.057 Uiso 1 1 calc R U . . .
O1 O 0.7842(3) 0.6777(3) 0.28368(14) 0.0182(6) Uani 1 1 d . . . . .
O2 O 0.7186(3) 0.5596(3) 0.39786(15) 0.0235(6) Uani 1 1 d . . . . .
H2A H 0.662958 0.511798 0.361863 0.035 Uiso 1 1 d R U . . .
H2B H 0.689093 0.534027 0.439073 0.035 Uiso 1 1 d R U . . .
O3 O 0.8711(3) 0.7426(3) 0.48597(14) 0.0194(6) Uani 1 1 d . . . . .
O4 O 0.5713(3) 0.7139(3) 0.47362(15) 0.0199(6) Uani 1 1 d . . . . .
H4A H 0.608500 0.690018 0.513560 0.030 Uiso 1 1 d R U . . .
H4B H 0.498529 0.651251 0.455010 0.030 Uiso 1 1 d R U . . .
O5 O 0.9377(3) 0.8932(3) 0.36377(15) 0.0218(6) Uani 1 1 d . . . . .
H5A H 0.978137 0.848515 0.342296 0.033 Uiso 1 1 d R U . . .
H5B H 0.986939 0.927991 0.404135 0.033 Uiso 1 1 d R U . . .
C30 C 0.8933(16) 0.935(2) 0.0688(10) 0.214(9) Uani 1 1 d D . . . .
O6 O 0.7685(6) 0.9108(6) 0.0886(3) 0.100(2) Uani 1 1 d D . . . .
C31 C 0.765(2) -0.0372(15) -0.0696(7) 0.192(7) Uani 1 1 d . U . A 1
O7 O 0.7730(8) 0.0822(9) -0.0989(5) 0.138(3) Uani 1 1 d . U . A 1
O10 O 0.7028(3) 0.4459(3) 0.52805(17) 0.0269(7) Uani 1 1 d G . . . .
H10B H 0.703143 0.507203 0.556528 0.040 Uiso 1 1 d G U . . .
H10C H 0.772980 0.424097 0.541104 0.040 Uiso 1 1 d G U . . .
O21 O 0.0546(3) 0.6062(4) 0.41890(19) 0.0374(8) Uani 1 1 d G . . . .
H21A H -0.022196 0.614494 0.426270 0.056 Uiso 1 1 d G U . . .
H21B H 0.048446 0.572987 0.375604 0.056 Uiso 1 1 d G U . . .
O15 O 0.5910(4) 1.2222(3) 0.00172(19) 0.0350(8) Uani 1 1 d G . . . .
H15A H 0.537941 1.256520 0.020143 0.053 Uiso 1 1 d G U . . .
H15B H 0.607959 1.257096 -0.037898 0.053 Uiso 1 1 d G U . . .
O11 O 1.0580(4) 0.8766(3) 0.2467(2) 0.0401(9) Uani 1 1 d G . . . .
H11A H 1.114507 0.943563 0.235408 0.060 Uiso 1 1 d G U . . .
H11B H 0.981862 0.872749 0.222538 0.060 Uiso 1 1 d G U . . .
O20 O 1.0067(12) 0.1597(12) -0.0386(6) 0.199(5) Uani 1 1 d . . . . .
H20A H 1.074770 0.161950 -0.006800 0.299 Uiso 1 1 d . U . . .
O9 O 1.3119(7) 0.7672(6) 0.8460(4) 0.108(2) Uani 1 1 d . U . . .
H9B H 1.378050 0.811520 0.877740 0.163 Uiso 1 1 d . U . . .
H9C H 1.247010 0.795630 0.843060 0.163 Uiso 1 1 d . U . . .
O12 O 1.1495(12) 0.8003(9) 0.2463(5) 0.063(4) Uani 0.485(14) 1 d G . P B 1
H12A H 1.222418 0.857539 0.264318 0.094 Uiso 0.485(14) 1 d G U P B 1
H12B H 1.117451 0.754259 0.279881 0.094 Uiso 0.485(14) 1 d G U P B 1
O13 O 1.2356(12) 0.7634(9) 0.2431(6) 0.071(4) Uani 0.515(14) 1 d G . P B 2
H13A H 1.196379 0.763564 0.200033 0.106 Uiso 0.515(14) 1 d G U P B 2
H13B H 1.226397 0.687271 0.248298 0.106 Uiso 0.515(14) 1 d G U P B 2
O14 O 1.2087(14) 0.8496(13) 0.9103(8) 0.130(5) Uani 0.5 1 d . U P . .
O18 O 0.6199(6) 0.9961(8) -0.0018(5) 0.159(4) Uani 1 1 d D . . . .
O19 O 0.9029(4) 0.3312(5) -0.0345(3) 0.0789(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Mo1 2.160(4) . ?
C1 N1 1.147(6) . ?
C2 Mo1 2.162(4) . ?
C2 N2 1.150(6) . ?
C3 Mo1 2.165(5) . ?
C3 N3 1.145(6) . ?
C4 Mo1 2.160(4) . ?
C4 N4 1.153(6) . ?
C5 Mo1 2.146(4) . ?
C5 N5 1.152(5) . ?
C6 Mo1 2.163(4) . ?
C6 N6 1.146(5) . ?
C7 Mo1 2.159(4) . ?
C7 N7 1.148(5) . ?
C8 Mo1 2.154(4) . ?
C8 N8 1.153(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(6) . ?
C9 C13 1.384(6) . ?
C10 H10 0.9500 . ?
C10 N9 1.323(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(7) . ?
C11 N9 1.327(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 C14 1.497(6) . ?
C14 N10 1.343(5) . ?
C14 O1 1.232(5) . ?
C15 C16 1.493(5) . ?
C15 C17 1.479(6) . ?
C15 N11 1.285(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.398(5) . ?
C17 N12 1.348(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 C22 1.484(5) . ?
C21 N12 1.349(5) . ?
C22 C23 1.496(6) . ?
C22 N13 1.291(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.501(5) . ?
C24 N14 1.322(5) . ?
C24 O3 1.268(5) . ?
C25 C26 1.392(6) . ?
C25 C29 1.389(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(6) . ?
C27 H27 0.9500 . ?
C27 N15 1.338(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(7) . ?
C28 N15 1.330(8) . ?
C29 H29 0.9500 . ?
Dy1 N8 2.463(3) . ?
Dy1 N11 2.614(3) . ?
Dy1 N12 2.591(3) . ?
Dy1 N13 2.549(3) . ?
Dy1 O1 2.411(3) . ?
Dy1 O2 2.447(3) . ?
Dy1 O3 2.359(3) . ?
Dy1 O4 2.395(3) . ?
Dy1 O5 2.322(3) . ?
N9 H9A 0.8800 . ?
N10 H10A 0.8800 . ?
N10 N11 1.377(5) . ?
N13 N14 1.390(4) . ?
N15 H15 0.8800 . ?
O2 H2A 0.8899 . ?
O2 H2B 0.8916 . ?
O4 H4A 0.9044 . ?
O4 H4B 0.9033 . ?
O5 H5A 0.8762 . ?
O5 H5B 0.8772 . ?
C30 O6 1.353(13) . ?
C31 O7 1.494(17) . ?
O10 H10B 0.8696 . ?
O10 H10C 0.8705 . ?
O21 H21A 0.8688 . ?
O21 H21B 0.8714 . ?
O15 H15A 0.8703 . ?
O15 H15B 0.8705 . ?
O11 H11A 0.8696 . ?
O11 H11B 0.8689 . ?
O20 H20A 0.8790 . ?
O9 H9B 0.8782 . ?
O9 H9C 0.8455 . ?
O12 H12A 0.8698 . ?
O12 H12B 0.8704 . ?
O13 H13A 0.8694 . ?
O13 H13B 0.8697 . ?

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
N1 C1 Mo1 178.7(4) . . ?
N2 C2 Mo1 178.9(4) . . ?
N3 C3 Mo1 179.0(5) . . ?
N4 C4 Mo1 178.9(4) . . ?
N5 C5 Mo1 177.8(4) . . ?
N6 C6 Mo1 175.7(4) . . ?
N7 C7 Mo1 177.7(4) . . ?
N8 C8 Mo1 175.5(3) . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C13 118.9(4) . . ?
C13 C9 H9 120.6 . . ?
C9 C10 H10 120.0 . . ?
N9 C10 C9 120.0(4) . . ?
N9 C10 H10 120.0 . . ?
C12 C11 H11 119.9 . . ?
N9 C11 H11 119.9 . . ?
N9 C11 C12 120.2(5) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(4) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 C14 123.0(4) . . ?
C12 C13 C9 119.5(4) . . ?
C12 C13 C14 117.4(4) . . ?
N10 C14 C13 116.8(4) . . ?
O1 C14 C13 120.3(4) . . ?
O1 C14 N10 122.9(4) . . ?
C17 C15 C16 120.2(4) . . ?
N11 C15 C16 126.3(4) . . ?
N11 C15 C17 113.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 121.4(4) . . ?
N12 C17 C15 116.4(3) . . ?
N12 C17 C18 122.1(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 121.9(4) . . ?
N12 C21 C20 122.2(4) . . ?
N12 C21 C22 115.9(3) . . ?
C21 C22 C23 120.5(3) . . ?
N13 C22 C21 114.7(3) . . ?
N13 C22 C23 124.8(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N14 C24 C25 114.6(3) . . ?
O3 C24 C25 118.5(3) . . ?
O3 C24 N14 126.8(3) . . ?
C26 C25 C24 121.4(4) . . ?
C29 C25 C24 119.3(4) . . ?
C29 C25 C26 119.3(4) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(5) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.1 . . ?
N15 C27 C26 119.8(5) . . ?
N15 C27 H27 120.1 . . ?
C29 C28 H28 120.0 . . ?
N15 C28 H28 120.0 . . ?
N15 C28 C29 120.0(5) . . ?
C25 C29 H29 120.4 . . ?
C28 C29 C25 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
N8 Dy1 N11 66.39(11) . . ?
N8 Dy1 N12 86.92(11) . . ?
N8 Dy1 N13 131.42(11) . . ?
N12 Dy1 N11 59.70(10) . . ?
N13 Dy1 N11 115.75(11) . . ?
N13 Dy1 N12 61.10(10) . . ?
O1 Dy1 N8 76.24(10) . . ?
O1 Dy1 N11 61.92(10) . . ?
O1 Dy1 N12 121.20(10) . . ?
O1 Dy1 N13 150.82(10) . . ?
O1 Dy1 O2 65.59(10) . . ?
O2 Dy1 N8 75.79(11) . . ?
O2 Dy1 N11 120.42(10) . . ?
O2 Dy1 N12 159.54(10) . . ?
O2 Dy1 N13 123.80(10) . . ?
O3 Dy1 N8 135.79(11) . . ?
O3 Dy1 N11 154.06(10) . . ?
O3 Dy1 N12 124.06(10) . . ?
O3 Dy1 N13 63.08(10) . . ?
O3 Dy1 O1 105.57(9) . . ?
O3 Dy1 O2 66.00(10) . . ?
O3 Dy1 O4 80.11(10) . . ?
O4 Dy1 N8 71.62(10) . . ?
O4 Dy1 N11 125.00(10) . . ?
O4 Dy1 N12 84.72(10) . . ?
O4 Dy1 N13 70.00(10) . . ?
O4 Dy1 O1 137.23(10) . . ?
O4 Dy1 O2 79.55(10) . . ?
O5 Dy1 N8 139.28(11) . . ?
O5 Dy1 N11 76.24(10) . . ?
O5 Dy1 N12 87.91(10) . . ?
O5 Dy1 N13 78.97(10) . . ?
O5 Dy1 O1 72.22(10) . . ?
O5 Dy1 O2 112.32(10) . . ?
O5 Dy1 O3 78.25(10) . . ?
O5 Dy1 O4 147.77(10) . . ?
C1 Mo1 C2 72.32(16) . . ?
C1 Mo1 C3 78.90(17) . . ?
C1 Mo1 C6 72.54(16) . . ?
C2 Mo1 C3 75.24(18) . . ?
C2 Mo1 C6 120.92(17) . . ?
C4 Mo1 C1 144.65(16) . . ?
C4 Mo1 C2 78.86(17) . . ?
C4 Mo1 C3 74.24(17) . . ?
C4 Mo1 C6 141.79(15) . . ?
C5 Mo1 C1 81.69(16) . . ?
C5 Mo1 C2 140.96(16) . . ?
C5 Mo1 C3 71.47(17) . . ?
C5 Mo1 C4 110.31(16) . . ?
C5 Mo1 C6 75.91(15) . . ?
C5 Mo1 C7 143.23(15) . . ?
C5 Mo1 C8 73.94(15) . . ?
C6 Mo1 C3 139.12(16) . . ?
C7 Mo1 C1 108.18(16) . . ?
C7 Mo1 C2 74.11(16) . . ?
C7 Mo1 C3 144.38(16) . . ?
C7 Mo1 C4 82.41(16) . . ?
C7 Mo1 C6 73.83(15) . . ?
C8 Mo1 C1 142.41(15) . . ?
C8 Mo1 C2 141.85(15) . . ?
C8 Mo1 C3 118.16(17) . . ?
C8 Mo1 C4 72.04(15) . . ?
C8 Mo1 C6 74.01(15) . . ?
C8 Mo1 C7 78.01(15) . . ?
C8 N8 Dy1 149.0(3) . . ?
C10 N9 C11 122.5(4) . . ?
C10 N9 H9A 118.8 . . ?
C11 N9 H9A 118.8 . . ?
C14 N10 H10A 122.8 . . ?
C14 N10 N11 114.4(3) . . ?
N11 N10 H10A 122.8 . . ?
C15 N11 Dy1 123.8(3) . . ?
C15 N11 N10 117.8(3) . . ?
N10 N11 Dy1 115.7(2) . . ?
C17 N12 C21 118.3(3) . . ?
C17 N12 Dy1 121.3(3) . . ?
C21 N12 Dy1 120.1(2) . . ?
C22 N13 Dy1 124.3(3) . . ?
C22 N13 N14 115.8(3) . . ?
N14 N13 Dy1 118.4(2) . . ?
C24 N14 N13 109.9(3) . . ?
C27 N15 H15 118.7 . . ?
C28 N15 C27 122.6(4) . . ?
C28 N15 H15 118.7 . . ?
C14 O1 Dy1 124.6(3) . . ?
Dy1 O2 H2A 110.7 . . ?
Dy1 O2 H2B 110.4 . . ?
H2A O2 H2B 108.2 . . ?
C24 O3 Dy1 121.7(2) . . ?
Dy1 O4 H4A 111.2 . . ?
Dy1 O4 H4B 111.0 . . ?
H4A O4 H4B 107.6 . . ?
Dy1 O5 H5A 109.8 . . ?
Dy1 O5 H5B 109.6 . . ?
H5A O5 H5B 109.0 . . ?
H10B O10 H10C 109.4 . . ?
H21A O21 H21B 109.5 . . ?
H15A O15 H15B 104.5 . . ?
H11A O11 H11B 104.6 . . ?
C30 O20 H20A 67.1 2_765 . ?
H9B O9 H9C 110.9 . . ?
H12A O12 H12B 109.5 . . ?
H13A O13 H13B 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
C9 C10 N9 C11 0.5(8) . . . . ?
C9 C13 C14 N10 -22.0(6) . . . . ?
C9 C13 C14 O1 156.4(4) . . . . ?
C10 C9 C13 C12 0.1(8) . . . . ?
C10 C9 C13 C14 -176.9(5) . . . . ?
C11 C12 C13 C9 0.3(8) . . . . ?
C11 C12 C13 C14 177.5(5) . . . . ?
C12 C11 N9 C10 -0.1(9) . . . . ?
C12 C13 C14 N10 161.0(4) . . . . ?
C12 C13 C14 O1 -20.7(6) . . . . ?
C13 C9 C10 N9 -0.5(8) . . . . ?
C13 C14 N10 N11 178.8(3) . . . . ?
C13 C14 O1 Dy1 -173.0(3) . . . . ?
C14 N10 N11 C15 -167.3(4) . . . . ?
C14 N10 N11 Dy1 -5.1(4) . . . . ?
C15 C17 C18 C19 -175.0(4) . . . . ?
C15 C17 N12 C21 171.8(4) . . . . ?
C15 C17 N12 Dy1 -15.1(5) . . . . ?
C16 C15 C17 C18 -6.2(6) . . . . ?
C16 C15 C17 N12 177.3(4) . . . . ?
C16 C15 N11 Dy1 -159.6(3) . . . . ?
C16 C15 N11 N10 1.1(6) . . . . ?
C17 C15 N11 Dy1 21.7(5) . . . . ?
C17 C15 N11 N10 -177.6(3) . . . . ?
C17 C18 C19 C20 1.8(7) . . . . ?
C18 C17 N12 C21 -4.7(6) . . . . ?
C18 C17 N12 Dy1 168.4(3) . . . . ?
C18 C19 C20 C21 -1.5(7) . . . . ?
C19 C20 C21 C22 175.3(4) . . . . ?
C19 C20 C21 N12 -2.1(7) . . . . ?
C20 C21 C22 C23 2.6(6) . . . . ?
C20 C21 C22 N13 -176.2(4) . . . . ?
C20 C21 N12 C17 5.1(6) . . . . ?
C20 C21 N12 Dy1 -168.1(3) . . . . ?
C21 C22 N13 Dy1 -17.4(5) . . . . ?
C21 C22 N13 N14 177.3(3) . . . . ?
C22 C21 N12 C17 -172.4(3) . . . . ?
C22 C21 N12 Dy1 14.4(5) . . . . ?
C22 N13 N14 C24 167.1(4) . . . . ?
C23 C22 N13 Dy1 163.9(3) . . . . ?
C23 C22 N13 N14 -1.5(6) . . . . ?
C24 C25 C26 C27 -178.7(4) . . . . ?
C24 C25 C29 C28 179.0(4) . . . . ?
C25 C24 N14 N13 -179.0(3) . . . . ?
C25 C24 O3 Dy1 177.6(3) . . . . ?
C25 C26 C27 N15 -0.3(7) . . . . ?
C26 C25 C29 C28 -2.3(7) . . . . ?
C26 C27 N15 C28 -2.6(8) . . . . ?
C29 C25 C26 C27 2.7(7) . . . . ?
C29 C28 N15 C27 3.0(8) . . . . ?
Dy1 N13 N14 C24 0.8(4) . . . . ?
N9 C11 C12 C13 -0.3(9) . . . . ?
N10 C14 O1 Dy1 5.2(6) . . . . ?
N11 C15 C17 C18 172.6(4) . . . . ?
N11 C15 C17 N12 -3.9(5) . . . . ?
N12 C17 C18 C19 1.3(7) . . . . ?
N12 C21 C22 C23 -179.9(4) . . . . ?
N12 C21 C22 N13 1.2(5) . . . . ?
N14 C24 C25 C26 23.8(6) . . . . ?
N14 C24 C25 C29 -157.6(4) . . . . ?
N14 C24 O3 Dy1 -2.3(6) . . . . ?
N15 C28 C29 C25 -0.5(8) . . . . ?
O1 C14 N10 N11 0.5(6) . . . . ?
O3 C24 C25 C26 -156.1(4) . . . . ?
O3 C24 C25 C29 22.5(6) . . . . ?
O3 C24 N14 N13 0.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2255071'
loop_
_audit_author_name
_audit_author_address
a
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Dy N15 O5 W, 11(H2 O), 0.5(O)'
_chemical_formula_sum            'C29 H48 Dy N15 O16.50 W'
_chemical_formula_weight         1217.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   10.4246(11)
_cell_length_b                   11.7295(11)
_cell_length_c                   18.7320(19)
_cell_angle_alpha                93.031(3)
_cell_angle_beta                 95.698(3)
_cell_angle_gamma                108.135(3)
_cell_volume                     2157.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.468
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1042 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.7386. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75085
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8395
_reflns_number_total             9909
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9909
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.100
_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)+(0.0230P)²+17.1708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0847
_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,H) groups
2. Restrained distances
 H15B-H16E_$1
 2 with sigma of 0.01
 H16E_$1-H15A
 2 with sigma of 0.02
 H15A-H17A
 2 with sigma of 0.01
 H15B-H17A
 2 with sigma of 0.01
 H6A-H7A
 2.1 with sigma of 0.01
 H6A-H7B
 2.1 with sigma of 0.01
 H13A-H16D
 2.1 with sigma of 0.01
 H8A-H15
 2.2 with sigma of 0.02
 O30-N1_$2
 3 with sigma of 0.02
3. Rigid bond restraints
 O17
 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(O30) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O30(0.5)
7.a Everything fixed:
 H16E, H16D, H17A, H17B
7.b Riding coordinates:
 O12(H12A,H12B), O13(H13A,H13B), O15(H15A,H15B)
7.c Free rotating group:
 O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B), O9(H9B,H9C), O10(H10B,H10C), O11(H11A,
 H11B)
7.d Rotating group:
 O2(H2A,H2B), O4(H4A,H4B), O5(H5A,H5B)
7.e Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C18(H18), C19(H19), C20(H20), C26(H26),
 C27(H27), C28(H28), C29(H29), N10(H10A), N15(H15)
7.f Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8542(6) 0.6737(6) 0.8550(3) 0.0307(13) Uani 1 1 d . . . . .
C2 C 0.7304(5) 0.7926(6) 0.7794(3) 0.0271(12) Uani 1 1 d . . . . .
C3 C 0.8317(5) 0.5411(5) 0.7362(3) 0.0225(11) Uani 1 1 d . . . . .
C4 C 0.6734(5) 0.6418(5) 0.6675(3) 0.0200(10) Uani 1 1 d . . . . .
C5 C 0.4748(5) 0.6130(5) 0.7501(3) 0.0244(12) Uani 1 1 d . . . . .
C6 C 0.5987(6) 0.6449(6) 0.8765(3) 0.0331(14) Uani 1 1 d . . . . .
C7 C 0.6635(6) 0.4500(5) 0.8439(3) 0.0269(12) Uani 1 1 d . . . . .
C8 C 0.5585(5) 0.4340(5) 0.7138(3) 0.0196(10) Uani 1 1 d . . . . .
C9 C 0.1304(8) 0.4377(6) 0.8273(4) 0.0394(16) Uani 1 1 d . . . . .
H9 H 0.080774 0.428659 0.780802 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1096(11) 0.5094(8) 0.8821(4) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.044284 0.549950 0.873623 0.072 Uiso 1 1 calc R U . . .
C11 C 0.2724(9) 0.4711(8) 0.9605(4) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.322360 0.484674 1.007172 0.066 Uiso 1 1 calc R U . . .
C12 C 0.2982(8) 0.3975(8) 0.9085(4) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.365696 0.359819 0.918647 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2245(5) 0.3789(5) 0.8408(3) 0.0234(11) Uani 1 1 d . . . . .
C14 C 0.2471(5) 0.3032(5) 0.7797(3) 0.0204(10) Uani 1 1 d . . . . .
C15 C 0.4050(6) 0.0889(5) 0.7491(3) 0.0268(12) Uani 1 1 d . . . . .
C16 C 0.4761(7) 0.0757(7) 0.8201(3) 0.0373(15) Uani 1 1 d . . . . .
H16A H 0.423791 0.001329 0.839142 0.056 Uiso 1 1 calc R U . . .
H16B H 0.484066 0.144774 0.854046 0.056 Uiso 1 1 calc R U . . .
H16C H 0.567103 0.072355 0.813724 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4165(5) 0.0194(5) 0.6831(3) 0.0228(11) Uani 1 1 d . . . . .
C18 C 0.4808(6) -0.0689(6) 0.6868(3) 0.0307(13) Uani 1 1 d . . . . .
H18 H 0.524328 -0.081492 0.731272 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4796(6) -0.1373(6) 0.6244(4) 0.0340(14) Uani 1 1 d . . . . .
H19 H 0.524689 -0.196357 0.625213 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4128(6) -0.1196(5) 0.5611(3) 0.0269(12) Uani 1 1 d . . . . .
H20 H 0.409319 -0.167218 0.517892 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3497(5) -0.0301(5) 0.5613(3) 0.0209(11) Uani 1 1 d . . . . .
C22 C 0.2681(5) -0.0126(5) 0.4961(3) 0.0208(11) Uani 1 1 d . . . . .
C23 C 0.2528(6) -0.0879(5) 0.4264(3) 0.0284(12) Uani 1 1 d . . . . .
H23A H 0.335711 -0.109377 0.422669 0.043 Uiso 1 1 calc R U . . .
H23B H 0.237663 -0.042060 0.385969 0.043 Uiso 1 1 calc R U . . .
H23C H 0.175074 -0.161500 0.425124 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0935(5) 0.1821(5) 0.4582(3) 0.0172(10) Uani 1 1 d . . . . .
C25 C 0.0062(5) 0.2085(5) 0.3968(3) 0.0191(10) Uani 1 1 d . . . . .
C26 C -0.0716(6) 0.2826(6) 0.4103(4) 0.0300(13) Uani 1 1 d . . . . .
H26 H -0.068476 0.317185 0.457699 0.036 Uiso 1 1 calc R U . . .
C27 C -0.1531(6) 0.3053(6) 0.3541(4) 0.0389(16) Uani 1 1 d . . . . .
H27 H -0.206679 0.355858 0.362728 0.047 Uiso 1 1 calc R U . . .
C28 C -0.0799(6) 0.1893(6) 0.2719(3) 0.0335(14) Uani 1 1 d . . . . .
H28 H -0.082536 0.158962 0.223602 0.040 Uiso 1 1 calc R U . . .
C29 C 0.0039(5) 0.1641(5) 0.3263(3) 0.0264(12) Uani 1 1 d . . . . .
H29 H 0.059681 0.116558 0.315529 0.032 Uiso 1 1 calc R U . . .
Dy1 Dy 0.27323(2) 0.22820(2) 0.61225(2) 0.01492(6) Uani 1 1 d . . . . .
N1 N 0.9486(5) 0.7148(5) 0.8966(3) 0.0423(15) Uani 1 1 d . . . . .
N2 N 0.7609(5) 0.8960(5) 0.7817(3) 0.0345(12) Uani 1 1 d . . . . .
N3 N 0.9097(5) 0.5050(4) 0.7124(3) 0.0281(11) Uani 1 1 d . . . . .
N4 N 0.6653(5) 0.6600(4) 0.6080(3) 0.0254(10) Uani 1 1 d . . . . .
N5 N 0.3689(5) 0.6200(5) 0.7323(3) 0.0324(12) Uani 1 1 d . . . . .
N6 N 0.5603(6) 0.6726(6) 0.9275(3) 0.0457(15) Uani 1 1 d . . . . .
N7 N 0.6586(6) 0.3712(5) 0.8786(3) 0.0386(13) Uani 1 1 d . . . . .
N8 N 0.4948(4) 0.3498(4) 0.6773(2) 0.0225(9) Uani 1 1 d . . . . .
N9 N 0.1790(8) 0.5230(6) 0.9463(3) 0.0512(18) Uani 1 1 d . . . . .
N10 N 0.3076(5) 0.2211(5) 0.7971(3) 0.0254(10) Uani 1 1 d . . . . .
H10A H 0.331619 0.209743 0.841894 0.030 Uiso 1 1 calc R U . . .
N11 N 0.3286(4) 0.1559(4) 0.7382(3) 0.0227(9) Uani 1 1 d . . . . .
N12 N 0.3564(4) 0.0415(4) 0.6211(3) 0.0203(9) Uani 1 1 d . . . . .
N13 N 0.2091(4) 0.0685(4) 0.5054(2) 0.0193(9) Uani 1 1 d . . . . .
N14 N 0.1261(4) 0.0830(4) 0.4458(2) 0.0194(9) Uani 1 1 d . . . . .
N15 N -0.1572(5) 0.2568(5) 0.2878(3) 0.0351(13) Uani 1 1 d . . . . .
H15 H -0.212989 0.269589 0.253027 0.042 Uiso 1 1 calc DR U . . .
O1 O 0.2156(3) 0.3206(3) 0.71716(19) 0.0197(7) Uani 1 1 d . . . . .
O2 O 0.2767(4) 0.4371(3) 0.6031(2) 0.0230(8) Uani 1 1 d . . . . .
H2A H 0.316064 0.466624 0.564778 0.034 Uiso 1 1 d R U . . .
H2B H 0.323153 0.483513 0.642408 0.034 Uiso 1 1 d R U . . .
O3 O 0.1278(4) 0.2541(3) 0.5146(2) 0.0216(8) Uani 1 1 d . . . . .
O4 O 0.4308(4) 0.2880(3) 0.5260(2) 0.0219(8) Uani 1 1 d . . . . .
H4A H 0.501769 0.352857 0.543730 0.033 Uiso 1 1 d R U . . .
H4B H 0.390417 0.306795 0.485660 0.033 Uiso 1 1 d R U . . .
O5 O 0.0637(4) 0.1069(3) 0.6371(2) 0.0247(8) Uani 1 1 d . . . . .
H5A H 0.066224 0.069928 0.680859 0.037 Uiso 1 1 d R U . . .
H5B H 0.026233 0.038758 0.603868 0.037 Uiso 1 1 d R U . . .
W1 W 0.67402(2) 0.59861(2) 0.77839(2) 0.01903(6) Uani 1 1 d . . . . .
O6 O -0.0540(5) 0.1217(4) 0.7563(3) 0.0426(12) Uani 1 1 d G . . . .
H6A H -0.107418 0.165691 0.755781 0.064 Uiso 1 1 d DG U . . .
H6B H -0.098697 0.055902 0.773891 0.064 Uiso 1 1 d G U . . .
O7 O -0.2092(17) 0.2374(10) 0.7556(6) 0.207(8) Uani 1 1 d G . . . .
H7A H -0.215661 0.273310 0.796319 0.310 Uiso 1 1 d DG U . . .
H7B H -0.210507 0.284552 0.721430 0.310 Uiso 1 1 d DG U . . .
O8 O -0.3135(9) 0.2235(7) 0.1511(5) 0.098(3) Uani 1 1 d G . . A -1
H8A H -0.235283 0.232272 0.135649 0.148 Uiso 1 1 d DG U . A -1
H8B H -0.355212 0.257057 0.120327 0.148 Uiso 1 1 d G U . A -1
O9 O 0.2945(4) 0.5512(4) 0.4732(2) 0.0275(9) Uani 1 1 d G . . . .
H9B H 0.220221 0.567223 0.459671 0.041 Uiso 1 1 d G U . . .
H9C H 0.290169 0.488410 0.445014 0.041 Uiso 1 1 d G U . . .
O10 O 0.9475(4) 0.3963(4) 0.5810(3) 0.0370(10) Uani 1 1 d G . . . .
H10B H 0.951428 0.428434 0.624568 0.056 Uiso 1 1 d G U . . .
H10C H 1.026863 0.391316 0.574088 0.056 Uiso 1 1 d G U . . .
O11 O 0.0983(7) 0.6648(7) 1.0372(4) 0.083(2) Uani 1 1 d G . . . .
H11A H 0.172246 0.726063 1.039841 0.124 Uiso 1 1 d G U . . .
H11B H 0.048397 0.672962 0.998989 0.124 Uiso 1 1 d G U . . .
O12 O 0.4099(9) 0.7822(8) 1.0006(5) 0.107(3) Uani 1 1 d . . . . .
H12A H 0.372224 0.745713 1.036134 0.160 Uiso 1 1 d R U . . .
H12B H 0.461924 0.744223 0.983874 0.160 Uiso 1 1 d R U . . .
O13 O 0.3712(8) 0.9720(11) 0.9847(5) 0.138(4) Uani 1 1 d . U . B -1
H13A H 0.398992 1.043346 0.969495 0.207 Uiso 1 1 d DR U . B -1
H13B H 0.400632 0.983326 1.030485 0.207 Uiso 1 1 d R U . B -1
O15 O -0.0283(5) 0.8502(9) 1.0310(5) 0.186(6) Uani 1 1 d . . . . .
H15A H -0.041159 0.918379 1.022353 0.278 Uiso 1 1 d DR U . . .
H15B H -0.038399 0.837229 1.075713 0.278 Uiso 1 1 d DR U . . .
O16 O 0.2698(14) 1.1265(14) 0.9287(7) 0.219(8) Uani 1 1 d . . . . .
H16E H 0.213880 1.142360 0.956260 0.329 Uiso 1 1 d . U . . .
H16D H 0.230030 1.055530 0.908910 0.329 Uiso 1 1 d D U . . .
O17 O 0.2149(15) 0.9468(17) 1.0856(7) 0.221(7) Uani 1 1 d . U . . .
H17A H 0.136050 0.954970 1.082200 0.331 Uiso 1 1 d D U . . .
H17B H 0.270570 1.024860 1.095140 0.331 Uiso 1 1 d . U . . .
O30 O 0.2289(18) 0.873(2) 0.9278(15) 0.166(9) Uani 0.5 1 d D U P C -1
H9A H 0.171(9) 0.574(8) 0.974(5) 0.06(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.149(8) . ?
C1 W1 2.160(6) . ?
C2 N2 1.152(8) . ?
C2 W1 2.164(6) . ?
C3 N3 1.143(7) . ?
C3 W1 2.162(5) . ?
C4 N4 1.144(7) . ?
C4 W1 2.165(5) . ?
C5 N5 1.151(7) . ?
C5 W1 2.152(5) . ?
C6 N6 1.142(8) . ?
C6 W1 2.176(6) . ?
C7 N7 1.150(8) . ?
C7 W1 2.165(6) . ?
C8 N8 1.147(7) . ?
C8 W1 2.158(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(9) . ?
C9 C13 1.376(8) . ?
C10 H10 0.9500 . ?
C10 N9 1.316(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(10) . ?
C11 N9 1.313(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(9) . ?
C13 C14 1.493(7) . ?
C14 N10 1.342(7) . ?
C14 O1 1.231(6) . ?
C15 C16 1.498(8) . ?
C15 C17 1.479(8) . ?
C15 N11 1.291(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.399(8) . ?
C17 N12 1.341(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.401(7) . ?
C21 C22 1.478(8) . ?
C21 N12 1.347(7) . ?
C22 C23 1.504(8) . ?
C22 N13 1.297(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.501(7) . ?
C24 N14 1.324(6) . ?
C24 O3 1.265(6) . ?
C25 C26 1.391(8) . ?
C25 C29 1.389(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(9) . ?
C27 H27 0.9500 . ?
C27 N15 1.330(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(8) . ?
C28 N15 1.336(9) . ?
C29 H29 0.9500 . ?
Dy1 N8 2.462(4) . ?
Dy1 N11 2.619(5) . ?
Dy1 N12 2.602(4) . ?
Dy1 N13 2.553(4) . ?
Dy1 O1 2.411(4) . ?
Dy1 O2 2.454(4) . ?
Dy1 O3 2.353(4) . ?
Dy1 O4 2.394(4) . ?
Dy1 O5 2.313(4) . ?
N9 H9A 0.80(9) . ?
N10 H10A 0.8800 . ?
N10 N11 1.385(6) . ?
N13 N14 1.393(6) . ?
N15 H15 0.8800 . ?
O2 H2A 0.8946 . ?
O2 H2B 0.8923 . ?
O4 H4A 0.8999 . ?
O4 H4B 0.8994 . ?
O5 H5A 0.9498 . ?
O5 H5B 0.9396 . ?
O6 H6A 0.8686 . ?
O6 H6B 0.8689 . ?
O7 H7A 0.8702 . ?
O7 H7B 0.8697 . ?
O8 H8A 0.8702 . ?
O8 H8B 0.8701 . ?
O9 H9B 0.8699 . ?
O9 H9C 0.8689 . ?
O10 H10B 0.8716 . ?
O10 H10C 0.8691 . ?
O11 H11A 0.8701 . ?
O11 H11B 0.8701 . ?
O12 H12A 0.8703 . ?
O12 H12B 0.8717 . ?
O13 H13A 0.8697 . ?
O13 H13B 0.8698 . ?
O15 H15A 0.8717 . ?
O15 H15B 0.8690 . ?
O16 H16E 0.8706 . ?
O16 H16D 0.8510 . ?
O17 H17A 0.8539 . ?
O17 H17B 0.9160 . ?

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
N1 C1 W1 178.6(6) . . ?
N2 C2 W1 178.4(5) . . ?
N3 C3 W1 176.3(5) . . ?
N4 C4 W1 175.9(5) . . ?
N5 C5 W1 177.5(5) . . ?
N6 C6 W1 178.0(6) . . ?
N7 C7 W1 179.7(6) . . ?
N8 C8 W1 176.8(5) . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C13 118.7(7) . . ?
C13 C9 H9 120.7 . . ?
C9 C10 H10 119.6 . . ?
N9 C10 C9 120.9(7) . . ?
N9 C10 H10 119.6 . . ?
C12 C11 H11 119.8 . . ?
N9 C11 H11 119.8 . . ?
N9 C11 C12 120.3(7) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(7) . . ?
C13 C12 H12 120.5 . . ?
C9 C13 C12 119.0(6) . . ?
C9 C13 C14 117.5(5) . . ?
C12 C13 C14 123.4(6) . . ?
N10 C14 C13 116.6(5) . . ?
O1 C14 C13 120.2(5) . . ?
O1 C14 N10 123.2(5) . . ?
C17 C15 C16 120.2(5) . . ?
N11 C15 C16 126.1(6) . . ?
N11 C15 C17 113.7(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 121.0(5) . . ?
N12 C17 C15 116.4(5) . . ?
N12 C17 C18 122.5(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(6) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(6) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 121.4(5) . . ?
N12 C21 C20 121.9(5) . . ?
N12 C21 C22 116.6(5) . . ?
C21 C22 C23 121.2(5) . . ?
N13 C22 C21 114.6(5) . . ?
N13 C22 C23 124.1(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N14 C24 C25 114.2(4) . . ?
O3 C24 C25 118.4(4) . . ?
O3 C24 N14 127.4(5) . . ?
C26 C25 C24 119.3(5) . . ?
C29 C25 C24 121.9(5) . . ?
C29 C25 C26 118.8(5) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.9 . . ?
N15 C27 C26 120.2(6) . . ?
N15 C27 H27 119.9 . . ?
C29 C28 H28 120.2 . . ?
N15 C28 H28 120.2 . . ?
N15 C28 C29 119.5(6) . . ?
C25 C29 H29 120.2 . . ?
C28 C29 C25 119.6(6) . . ?
C28 C29 H29 120.2 . . ?
N8 Dy1 N11 66.03(15) . . ?
N8 Dy1 N12 87.71(15) . . ?
N8 Dy1 N13 131.93(14) . . ?
N12 Dy1 N11 59.68(14) . . ?
N13 Dy1 N11 116.11(14) . . ?
N13 Dy1 N12 61.12(14) . . ?
O1 Dy1 N8 75.90(14) . . ?
O1 Dy1 N11 61.69(13) . . ?
O1 Dy1 N12 120.82(13) . . ?
O1 Dy1 N13 150.67(13) . . ?
O1 Dy1 O2 65.20(13) . . ?
O2 Dy1 N8 75.82(14) . . ?
O2 Dy1 N11 119.90(14) . . ?
O2 Dy1 N12 160.73(13) . . ?
O2 Dy1 N13 123.95(13) . . ?
O3 Dy1 N8 135.39(14) . . ?
O3 Dy1 N11 154.55(13) . . ?
O3 Dy1 N12 124.10(14) . . ?
O3 Dy1 N13 63.13(13) . . ?
O3 Dy1 O1 105.62(12) . . ?
O3 Dy1 O2 65.68(12) . . ?
O3 Dy1 O4 79.73(13) . . ?
O4 Dy1 N8 71.81(14) . . ?
O4 Dy1 N11 125.05(13) . . ?
O4 Dy1 N12 85.69(13) . . ?
O4 Dy1 N13 70.32(13) . . ?
O4 Dy1 O1 137.00(13) . . ?
O4 Dy1 O2 79.76(13) . . ?
O5 Dy1 N8 139.05(14) . . ?
O5 Dy1 N11 76.60(14) . . ?
O5 Dy1 N12 87.54(14) . . ?
O5 Dy1 N13 79.09(13) . . ?
O5 Dy1 O1 71.94(12) . . ?
O5 Dy1 O2 111.44(13) . . ?
O5 Dy1 O3 78.43(14) . . ?
O5 Dy1 O4 148.06(13) . . ?
C8 N8 Dy1 149.0(4) . . ?
C10 N9 H9A 116(7) . . ?
C11 N9 C10 122.1(7) . . ?
C11 N9 H9A 121(7) . . ?
C14 N10 H10A 123.1 . . ?
C14 N10 N11 113.8(4) . . ?
N11 N10 H10A 123.1 . . ?
C15 N11 Dy1 123.5(4) . . ?
C15 N11 N10 118.0(5) . . ?
N10 N11 Dy1 115.8(3) . . ?
C17 N12 C21 118.3(5) . . ?
C17 N12 Dy1 121.6(4) . . ?
C21 N12 Dy1 119.9(4) . . ?
C22 N13 Dy1 124.4(4) . . ?
C22 N13 N14 115.9(4) . . ?
N14 N13 Dy1 118.3(3) . . ?
C24 N14 N13 109.4(4) . . ?
C27 N15 C28 122.5(5) . . ?
C27 N15 H15 118.7 . . ?
C28 N15 H15 118.7 . . ?
C14 O1 Dy1 124.8(3) . . ?
Dy1 O2 H2A 110.7 . . ?
Dy1 O2 H2B 110.4 . . ?
H2A O2 H2B 108.3 . . ?
C24 O3 Dy1 121.7(3) . . ?
Dy1 O4 H4A 111.2 . . ?
Dy1 O4 H4B 110.8 . . ?
H4A O4 H4B 108.0 . . ?
Dy1 O5 H5A 114.4 . . ?
Dy1 O5 H5B 112.8 . . ?
H5A O5 H5B 100.7 . . ?
C1 W1 C2 72.8(2) . . ?
C1 W1 C3 73.8(2) . . ?
C1 W1 C4 120.8(2) . . ?
C1 W1 C6 75.4(2) . . ?
C1 W1 C7 78.5(2) . . ?
C2 W1 C4 72.7(2) . . ?
C2 W1 C6 78.5(2) . . ?
C2 W1 C7 144.8(2) . . ?
C3 W1 C2 108.5(2) . . ?
C3 W1 C4 73.7(2) . . ?
C3 W1 C6 144.4(2) . . ?
C3 W1 C7 81.9(2) . . ?
C4 W1 C6 139.2(2) . . ?
C4 W1 C7 141.4(2) . . ?
C5 W1 C1 141.5(2) . . ?
C5 W1 C2 81.5(2) . . ?
C5 W1 C3 143.0(2) . . ?
C5 W1 C4 75.9(2) . . ?
C5 W1 C6 71.6(2) . . ?
C5 W1 C7 110.8(2) . . ?
C5 W1 C8 74.0(2) . . ?
C7 W1 C6 74.8(2) . . ?
C8 W1 C1 141.3(2) . . ?
C8 W1 C2 142.3(2) . . ?
C8 W1 C3 77.70(19) . . ?
C8 W1 C4 73.8(2) . . ?
C8 W1 C6 118.6(2) . . ?
C8 W1 C7 72.0(2) . . ?
H6A O6 H6B 104.8 . . ?
H7A O7 H7B 109.5 . . ?
H8A O8 H8B 104.5 . . ?
H9B O9 H9C 104.7 . . ?
H10B O10 H10C 109.4 . . ?
H11A O11 H11B 104.5 . . ?
H12A O12 H12B 109.5 . . ?
H13A O13 H13B 104.4 . . ?
H15A O15 H15B 109.4 . . ?
H16E O16 H16D 106.1 . . ?
H17A O17 H17B 102.0 . . ?

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
C9 C10 N9 C11 1.4(14) . . . . ?
C9 C13 C14 N10 -161.7(6) . . . . ?
C9 C13 C14 O1 21.1(8) . . . . ?
C10 C9 C13 C12 -2.2(11) . . . . ?
C10 C9 C13 C14 -178.8(7) . . . . ?
C11 C12 C13 C9 1.9(11) . . . . ?
C11 C12 C13 C14 178.3(7) . . . . ?
C12 C11 N9 C10 -1.8(14) . . . . ?
C12 C13 C14 N10 21.9(8) . . . . ?
C12 C13 C14 O1 -155.3(6) . . . . ?
C13 C9 C10 N9 0.6(13) . . . . ?
C13 C14 N10 N11 -178.5(4) . . . . ?
C13 C14 O1 Dy1 170.7(3) . . . . ?
C14 N10 N11 C15 169.2(5) . . . . ?
C14 N10 N11 Dy1 7.2(6) . . . . ?
C15 C17 C18 C19 175.1(5) . . . . ?
C15 C17 N12 C21 -171.9(5) . . . . ?
C15 C17 N12 Dy1 13.7(6) . . . . ?
C16 C15 C17 C18 7.1(8) . . . . ?
C16 C15 C17 N12 -176.3(5) . . . . ?
C16 C15 N11 Dy1 159.5(5) . . . . ?
C16 C15 N11 N10 -1.0(9) . . . . ?
C17 C15 N11 Dy1 -21.8(7) . . . . ?
C17 C15 N11 N10 177.7(4) . . . . ?
C17 C18 C19 C20 -1.8(9) . . . . ?
C18 C17 N12 C21 4.7(7) . . . . ?
C18 C17 N12 Dy1 -169.8(4) . . . . ?
C18 C19 C20 C21 1.4(9) . . . . ?
C19 C20 C21 C22 -175.6(5) . . . . ?
C19 C20 C21 N12 2.1(8) . . . . ?
C20 C21 C22 C23 -1.8(8) . . . . ?
C20 C21 C22 N13 176.0(5) . . . . ?
C20 C21 N12 C17 -5.1(7) . . . . ?
C20 C21 N12 Dy1 169.5(4) . . . . ?
C21 C22 N13 Dy1 16.6(6) . . . . ?
C21 C22 N13 N14 -177.0(4) . . . . ?
C22 C21 N12 C17 172.7(4) . . . . ?
C22 C21 N12 Dy1 -12.7(6) . . . . ?
C22 N13 N14 C24 -168.3(4) . . . . ?
C23 C22 N13 Dy1 -165.7(4) . . . . ?
C23 C22 N13 N14 0.7(7) . . . . ?
C24 C25 C26 C27 -179.0(5) . . . . ?
C24 C25 C29 C28 178.9(5) . . . . ?
C25 C24 N14 N13 178.7(4) . . . . ?
C25 C24 O3 Dy1 -176.9(3) . . . . ?
C25 C26 C27 N15 0.0(9) . . . . ?
C26 C25 C29 C28 -3.1(8) . . . . ?
C26 C27 N15 C28 -2.9(10) . . . . ?
C29 C25 C26 C27 2.9(8) . . . . ?
C29 C28 N15 C27 2.7(9) . . . . ?
Dy1 N13 N14 C24 -1.1(5) . . . . ?
N9 C11 C12 C13 0.1(13) . . . . ?
N10 C14 O1 Dy1 -6.3(7) . . . . ?
N11 C15 C17 C18 -171.7(5) . . . . ?
N11 C15 C17 N12 4.9(7) . . . . ?
N12 C17 C18 C19 -1.4(8) . . . . ?
N12 C21 C22 C23 -179.6(5) . . . . ?
N12 C21 C22 N13 -1.8(7) . . . . ?
N14 C24 C25 C26 158.4(5) . . . . ?
N14 C24 C25 C29 -23.7(7) . . . . ?
N14 C24 O3 Dy1 3.0(7) . . . . ?
N15 C28 C29 C25 0.4(8) . . . . ?
O1 C14 N10 N11 -1.4(7) . . . . ?
O3 C24 C25 C26 -21.8(7) . . . . ?
O3 C24 C25 C29 156.2(5) . . . . ?
O3 C24 N14 N13 -1.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
