# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20210709-lfp-lbf-070604
_database_code_depnum_ccdc_archive 'CCDC 2183488'
loop_
_audit_author_name
_audit_author_address
'Zhong-Hong Zhu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_20210709-lfp-lbf-070604 
;
PROBLEM: _ALERT_2_B D-H Bond Without Acceptor O20 --H20A . Please Check
_ALERT_2_B D-H Bond Without Acceptor O23 --H23B . Please Check
RESPONSE: No suitable acceptor has been located for O20 and O23.
;
_vrf_PLAT975_20210709-lfp-lbf-070604 
;
PROBLEM: _ALERT_2_B Check Calcd Resid. Dens. 0.68Ang From O33 . 1.84 eA-3
RESPONSE: This disorder is indicated by the large and very anisotropic thermal 
ellispoids. The complexity and the degree of this disorder prohibited building a 
model that could reproduce these effects. This residual is probably unresolved 
disorder.
;
# Added during the CSD deposition process: Sunday October 24 2022 21:30 PM
# end Validation Reply Form

_audit_creation_date             2022-10-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H78 Dy8 N8 O37, 8(Cl), 7(H2 O), 2(C2 H6 O), 7[C2H6O], 7[H2O]'
_chemical_formula_sum            'C82 H160 Cl8 Dy8 N8 O60'
_chemical_formula_weight         3801.77
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.58205(16)
_cell_length_b                   18.45363(15)
_cell_length_c                   19.78771(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.1497(7)
_cell_angle_gamma                90
_cell_volume                     7145.45(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33983
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.3700
_cell_measurement_theta_min      2.2290
_shelx_estimated_absorpt_T_max   0.161
_shelx_estimated_absorpt_T_min   0.134
_exptl_absorpt_coefficient_mu    24.033
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44229
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  36.00   0.50    0.80    --  -43.18  26.00 -78.00  136
  2  ω     18.00 122.00   0.50    0.80    --   43.18  26.00 -78.00  208
  3  ω     84.00 178.00   0.50    2.00    --  109.26  26.00 -78.00  188
  4  ω    143.00 174.00   0.50    2.00    --  109.26  45.00-150.00   62
  5  ω    134.00 173.00   0.50    2.00    --  109.26  61.00-180.00   78
  6  ω    150.00 178.00   0.50    2.00    --  109.26 125.00 -60.00   56
  7  ω     95.00 139.00   0.50    2.00    --  109.26  45.00-150.00   88
  8  ω     86.00 127.00   0.50    2.00    --  109.26  61.00-180.00   82
  9  ω     95.00 121.00   0.50    2.00    --  109.26 125.00 -60.00   52
 10  ω     95.00 153.00   0.50    2.00    --  109.26 125.00 -30.00  116
 11  ω     87.00 172.00   0.50    2.00    --  109.26  30.00  30.00  170
 12  ω     81.00 106.00   0.50    2.00    --  109.26 -77.00  30.00   50
 13  ω     77.00 108.00   0.50    2.00    --  109.26-108.00 -28.13   62
 14  ω     83.00 111.00   0.50    2.00    --  109.26-125.00   0.00   56
 15  ω     66.00 108.00   0.50    2.00    --  109.26-125.00  60.00   84
 16  ω     68.00 111.00   0.50    2.00    --  109.26-125.00  90.00   86
 17  ω     49.00  75.00   0.50    2.00    --  109.26-108.00 -28.13   52
 18  ω     46.00  94.00   0.50    2.00    --  109.26 -94.00 -90.00   96
 19  ω     68.00 105.00   0.50    2.00    --  109.26 -94.00-150.00   74
 20  ω     91.00 117.00   0.50    2.00    --  109.26-133.00-109.50   52
 21  ω     51.00  76.00   0.50    2.00    --  109.26-125.00  30.00   50
 22  ω     35.00  60.00   0.50    2.00    --  109.26 -77.00  30.00   50
 23  ω     41.00  67.00   0.50    2.00    --  109.26 -61.00  30.00   52
 24  ω     35.00  62.00   0.50    2.00    --  109.26 -61.00  60.00   54
 25  ω     48.00 108.00   0.50    2.00    --  109.26-113.00 144.41  120
 26  ω     39.00 108.00   0.50    2.00    --  109.26-125.00 150.00  138
 27  ω     36.00  87.00   0.50    2.00    --  109.26 -94.00 150.00  102
 28  ω     42.00  70.00   0.50    2.00    --  109.26-125.00   0.00   56
 29  ω     36.00  85.00   0.50    2.00    --  109.26 -94.00 -60.00   98
 30  ω     41.00  70.00   0.50    2.00    --  109.26-133.00-109.50   58
 31  ω     44.00  85.00   0.50    2.00    --  109.26 -94.00-120.00   82
 32  ω     37.00  65.00   0.50    2.00    --  109.26 -61.00-120.00   56
 33  ω     34.00  97.00   0.50    0.80    --   43.18-125.00 -30.00  126
 34  ω     -1.00  83.00   0.50    0.80    --   43.18 -99.00-120.00  168
 35  ω    -36.00  32.00   0.50    0.80    --   43.18 -26.00 117.00  136
 36  ω    -27.00  38.00   0.50    0.80    --  -43.18  19.00 150.00  130
 37  ω    -27.00  38.00   0.50    0.80    --  -43.18  19.00  90.00  130
 38  ω    -51.00 -16.00   0.50    2.00    --  -90.25  45.00  30.00   70
 39  ω    -51.00 -26.00   0.50    2.00    --  -90.25  45.00  90.00   50
 40  ω    -72.00  31.00   0.50    0.80    --  -43.18  77.00  90.00  206
 41  ω    -56.00 -20.00   0.50    2.00    --  -90.25 125.00 -30.00   72
 42  ω    -84.00 -57.00   0.50    2.00    --  -90.25 125.00 -30.00   54
 43  ω   -122.00 -17.00   0.50    0.80    --  -43.18 -26.00 117.00  210
 44  ω   -120.00 -72.00   0.50    2.00    --  -90.25 -62.00  22.49   96
 45  ω   -148.00 -94.00   0.50    2.00    --  -90.25 -94.00 150.00  108
 46  ω   -169.00 -64.00   0.50    2.00    --  -90.25 -26.00 117.00  210
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                12216
_reflns_number_total             12550
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.896
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.077(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         12550
_refine_ls_number_restraints     1237
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.062
_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)+(0.1174P)²+136.1222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1766
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.923(9)
 0.077(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,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
3. Restrained distances
 H19B-H18A
 2.1 with sigma of 0.02
 H19A-H19A_$1
 2.1 with sigma of 0.02
 H19A_$1-H19A
 2.1 with sigma of 0.02
 Dy1-H17A \\sim Dy1-H17B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C6 \\sim C1 \\sim C5 \\sim C2 \\sim C4 \\sim C3: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C21 \\sim C20 \\sim C16 \\sim C18 \\sim C19 \\sim C17: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C26 \\sim C25 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C24 \\sim C10 \\sim
C15 \\sim C14 \\sim C13 \\sim C12 \\sim C11 \\sim C21 \\sim C16 \\sim C17 \\sim
C18 \\sim C19 \\sim C20 \\sim C22 \\sim C7 \\sim C9 \\sim C8 \\sim C6 \\sim C1
\\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C23 \\sim C31 \\sim C32 \\sim C35
\\sim C34: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
Uanis(O23) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C15, Dy4, O12, O8, O7, O16, O11, O33, Dy3, Dy2, C29, C30, O4, O14, O6, O15,
 N4, O10, O23, O3, O9, C28, C25, C14, C23, C35, N3, C24, Dy1, C27, C26, C13,
 C22, C34, O17, O18, O2, N2, C10, C12, C21, O5, C8, N1, C9, C11, C16, C20, C7,
 C17, C19, C6, O1, C18, C1, C5, C2, C4, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H32C)=Sof(H32D)=Sof(O25)=Sof(H25)=1-FVAR(1)
 Sof(O22)=Sof(H22A)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Fixed Sof: H21A(0.5) H21B(0.5)
7.a Riding coordinates:
 O14(H14A,H14B), O5(H5), O19(H19A,H19B), O18(H18A,H18B), O21(H21A,H21B),
 O20(H20A,H20B)
7.b Free rotating group:
 O17(H17A,H17B), O26(H26A,H26B)
7.c Rotating group:
 O16(H16A,H16B), O23(H23A,H23B)
7.d Ternary CH refined with riding coordinates:
 C22(H22), C7(H7)
7.e Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C32(H32C,H32D), C35(H35A,H35B)
7.f Aromatic/amide H refined with riding coordinates:
 N3(H3), C26(H26), C28(H28), C27(H27), C24(H24), N1(H1A), C13(H13), C12(H12),
 C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C9(H9), C5(H5A),
 C1(H1B), C2(H2), C3(H3A), C4(H4)
7.g Fitted hexagon refined as free rotating group:
 C26(C25,C30,C29,C28,C27), C10(C15,C14,C13,C12,C11), C21(C16,C17,C18,C19,C20),
 C5(C6,C1,C2,C3,C4)
7.h Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C34(H34A,H34B,H34C)
7.i Idealised tetrahedral OH refined as rotating group:
 O1(H1), O22(H22A), O25(H25)
;
_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
Dy4 Dy 0.60341(4) 0.56753(5) 0.58191(4) 0.0149(2) Uani 1 1 d . . . . .
Dy3 Dy 0.73286(4) 0.51400(5) 0.47489(4) 0.0142(2) Uani 1 1 d . . . . .
Dy2 Dy 0.57725(4) 0.57114(5) 0.40130(4) 0.0165(2) Uani 1 1 d . . . . .
Dy1 Dy 0.46782(4) 0.51685(6) 0.26444(4) 0.0196(2) Uani 1 1 d D . . . .
Cl3 Cl 0.6603(2) 0.7850(2) 0.4935(3) 0.0417(11) Uani 1 1 d . . . . .
Cl1 Cl 0.4862(3) 0.2880(3) 0.3828(3) 0.0447(11) Uani 1 1 d . . . . .
Cl2 Cl 0.4172(4) 0.7594(3) 0.2704(3) 0.0648(18) Uani 1 1 d . . . . .
O14 O 0.7192(6) 0.3866(6) 0.4780(7) 0.026(2) Uani 1 1 d . . . . .
H14A H 0.738451 0.369234 0.443756 0.038 Uiso 1 1 d R U . . .
H14B H 0.733261 0.360204 0.510786 0.038 Uiso 1 1 d R U . . .
O12 O 0.6539(5) 0.6135(6) 0.4866(5) 0.017(2) Uani 1 1 d . . . . .
O10 O 0.4784(5) 0.6134(6) 0.3466(5) 0.018(2) Uani 1 1 d . . . . .
O4 O 0.6889(5) 0.5407(6) 0.3709(5) 0.022(2) Uani 1 1 d . . . . .
O17 O 0.4797(8) 0.3895(8) 0.2640(7) 0.040(3) Uani 1 1 d G . . . .
H17A H 0.501866 0.365170 0.235808 0.060 Uiso 1 1 d DG U . . .
H17B H 0.477753 0.362153 0.298501 0.060 Uiso 1 1 d DG U . . .
O3 O 0.5821(5) 0.5297(7) 0.2903(5) 0.023(2) Uani 1 1 d . . . . .
O2 O 0.4005(6) 0.4708(8) 0.1705(6) 0.030(3) Uani 1 1 d . . . . .
O9 O 0.4840(5) 0.4867(6) 0.3850(5) 0.016(2) Uani 1 1 d . . . . .
O6 O 0.8188(6) 0.4662(7) 0.4074(6) 0.025(2) Uani 1 1 d . . . . .
O11 O 0.6120(5) 0.4904(5) 0.4861(5) 0.0133(19) Uani 1 1 d . . . . .
O5 O 0.9903(6) 0.4011(8) 0.4228(6) 0.031(3) Uani 1 1 d . . . . .
H5 H 0.996107 0.364459 0.445727 0.046 Uiso 1 1 d R U . . .
O16 O 0.6521(7) 0.6794(7) 0.6174(7) 0.032(3) Uani 1 1 d . . . . .
H16A H 0.620490 0.717589 0.617881 0.048 Uiso 1 1 d R U . . .
H16B H 0.683202 0.697495 0.586888 0.048 Uiso 1 1 d R U . . .
O7 O 0.7148(5) 0.5204(6) 0.5861(5) 0.0175(19) Uani 1 1 d . . . . .
O19 O 0.5238(10) 0.6579(7) 0.0683(4) 0.051(5) Uani 1 1 d . . . . .
H19A H 0.493702 0.687658 0.053468 0.077 Uiso 1 1 d DR U . . .
H19B H 0.507152 0.639988 0.103618 0.077 Uiso 1 1 d DR U . . .
O1 O 0.4190(6) 0.4257(7) -0.0009(6) 0.029(3) Uani 1 1 d . . . . .
H1 H 0.402806 0.392140 -0.023389 0.044 Uiso 1 1 calc R U . . .
O8 O 0.6367(6) 0.5331(6) 0.6918(6) 0.024(2) Uani 1 1 d . . . . .
N4 N 0.8414(6) 0.4770(7) 0.5398(7) 0.020(2) Uani 1 1 d . . . . .
O15 O 0.8057(6) 0.6162(7) 0.4679(7) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.8933(7) 0.4571(7) 0.4964(7) 0.020(2) Uani 1 1 d . . . . .
H3 H 0.934367 0.449305 0.511530 0.024 Uiso 1 1 calc R U . . .
O26 O 0.5916(7) 0.3387(8) 0.4939(9) 0.042(4) Uani 1 1 d G . . . .
H26A H 0.625021 0.363291 0.510183 0.063 Uiso 1 1 d G U . . .
H26B H 0.560410 0.336742 0.522511 0.063 Uiso 1 1 d G U . . .
N2 N 0.5334(7) 0.4969(8) 0.1575(7) 0.026(3) Uani 1 1 d . . . . .
O18 O 0.4547(7) 0.6194(8) 0.1951(6) 0.035(3) Uani 1 1 d . . . . .
H18A H 0.478061 0.654039 0.212822 0.052 Uiso 1 1 d DR U . . .
H18B H 0.413361 0.633959 0.196262 0.052 Uiso 1 1 d R U . . .
C26 C 0.8430(4) 0.4841(7) 0.7230(5) 0.026(2) Uani 1 1 d G U . . .
H26 H 0.889036 0.472551 0.729118 0.032 Uiso 1 1 calc R U . . .
C25 C 0.8140(4) 0.4905(7) 0.6580(4) 0.023(2) Uani 1 1 d G U . . .
C30 C 0.7452(4) 0.5078(7) 0.6489(3) 0.020(2) Uani 1 1 d G U . . .
C29 C 0.7054(4) 0.5188(7) 0.7046(4) 0.024(2) Uani 1 1 d G U . . .
C28 C 0.7344(4) 0.5125(8) 0.7696(4) 0.029(3) Uani 1 1 d G U . . .
H28 H 0.707700 0.519822 0.806875 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8032(5) 0.4951(7) 0.7787(4) 0.027(3) Uani 1 1 d G U . . .
H27 H 0.822537 0.490904 0.822196 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8590(8) 0.4756(10) 0.6016(9) 0.025(2) Uani 1 1 d . U . . .
H24 H 0.904259 0.464081 0.612662 0.030 Uiso 1 1 calc R U . . .
N1 N 0.4917(7) 0.4753(9) 0.1031(7) 0.027(3) Uani 1 1 d . . . . .
H1A H 0.507399 0.471588 0.063207 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6505(4) 0.5292(8) 0.1915(4) 0.029(3) Uani 1 1 d G U . . .
C15 C 0.6427(4) 0.5316(8) 0.2610(5) 0.028(3) Uani 1 1 d G U . . .
C14 C 0.6994(5) 0.5416(7) 0.3043(4) 0.028(3) Uani 1 1 d G U . . .
C13 C 0.7640(4) 0.5490(7) 0.2782(4) 0.029(3) Uani 1 1 d G U . . .
H13 H 0.801915 0.555694 0.307229 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7718(4) 0.5466(8) 0.2087(5) 0.032(3) Uani 1 1 d G U . . .
H12 H 0.814968 0.551576 0.191245 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7151(5) 0.5366(8) 0.1653(4) 0.031(3) Uani 1 1 d G U . . .
H11 H 0.720308 0.534997 0.118853 0.038 Uiso 1 1 calc R U . . .
C21 C 0.9473(6) 0.4783(6) 0.3314(5) 0.029(2) Uani 1 1 d G U . . .
C16 C 0.9507(6) 0.4572(5) 0.2642(5) 0.033(2) Uani 1 1 d G U . . .
H16 H 0.941757 0.409419 0.251872 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9676(7) 0.5076(7) 0.2153(4) 0.037(3) Uani 1 1 d G U . . .
H17 H 0.969910 0.493535 0.170349 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9810(7) 0.5790(6) 0.2337(5) 0.041(3) Uani 1 1 d G U . . .
H18 H 0.992295 0.612768 0.201044 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9776(7) 0.6001(5) 0.3010(6) 0.039(3) Uani 1 1 d G U . . .
H19 H 0.986527 0.647886 0.313262 0.047 Uiso 1 1 calc R U . . .
C20 C 0.9607(7) 0.5497(6) 0.3498(4) 0.034(3) Uani 1 1 d G U . . .
H20 H 0.958374 0.563771 0.394786 0.041 Uiso 1 1 calc R U . . .
C22 C 0.9300(8) 0.4216(10) 0.3840(9) 0.026(2) Uani 1 1 d . U . . .
H22 H 0.911306 0.378682 0.360773 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3801(11) 0.4371(14) 0.0543(10) 0.043(3) Uani 1 1 d . U . . .
H7 H 0.358848 0.390933 0.065931 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5953(8) 0.5121(13) 0.1414(8) 0.031(2) Uani 1 1 d . U . . .
H9 H 0.605382 0.512244 0.095870 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4259(9) 0.4605(13) 0.1144(9) 0.036(3) Uani 1 1 d . U . . .
C5 C 0.2562(8) 0.4697(8) 0.0382(8) 0.055(3) Uani 1 1 d G U . . .
H5A H 0.245261 0.421036 0.043409 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3241(6) 0.4917(8) 0.0421(8) 0.050(3) Uani 1 1 d G U . . .
C1 C 0.3405(6) 0.5645(9) 0.0342(8) 0.054(3) Uani 1 1 d G U . . .
H1B H 0.385901 0.579198 0.036819 0.065 Uiso 1 1 calc R U . . .
C2 C 0.2889(8) 0.6152(8) 0.0225(8) 0.061(3) Uani 1 1 d G U . . .
H2 H 0.299830 0.663853 0.017237 0.073 Uiso 1 1 calc R U . . .
C3 C 0.2210(7) 0.5932(9) 0.0186(8) 0.062(4) Uani 1 1 d G U . . .
H3A H 0.186474 0.627101 0.010741 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2046(6) 0.5204(10) 0.0264(8) 0.060(3) Uani 1 1 d G U . . .
H4 H 0.159188 0.505693 0.023827 0.072 Uiso 1 1 calc R U . . .
C23 C 0.8766(8) 0.4508(10) 0.4318(8) 0.023(2) Uani 1 1 d . U . . .
O21 O 0.500000 0.7530(14) 0.500000 0.087(9) Uani 1 2 d S TU P . .
H21A H 0.541390 0.764989 0.508110 0.131 Uiso 0.5 1 d R U P A -1
H21B H 0.498360 0.708419 0.510650 0.131 Uiso 0.5 1 d R U P A -1
O22 O 0.7507(12) 0.7186(12) 0.3842(14) 0.025(8) Uani 0.48(4) 1 d . . P B 1
H22A H 0.747187 0.674456 0.380299 0.038 Uiso 0.48(4) 1 calc R U P B 1
C31 C 0.7935(16) 0.8256(13) 0.3323(14) 0.059(6) Uani 1 1 d . U . . .
H31A H 0.782234 0.841492 0.287039 0.088 Uiso 1 1 calc R U . . .
H31B H 0.836788 0.845513 0.346960 0.088 Uiso 1 1 calc R U . . .
H31C H 0.758828 0.841592 0.361938 0.088 Uiso 1 1 calc R U . . .
C32 C 0.7973(15) 0.7463(13) 0.3337(15) 0.058(6) Uani 1 1 d . U . . .
H32A H 0.843701 0.731092 0.345231 0.069 Uiso 0.48(4) 1 calc R U P B 1
H32B H 0.784535 0.726897 0.289415 0.069 Uiso 0.48(4) 1 calc R U P B 1
H32C H 0.751104 0.729029 0.339574 0.069 Uiso 0.52(4) 1 calc R U P B 2
H32D H 0.809711 0.731260 0.288791 0.069 Uiso 0.52(4) 1 calc R U P B 2
O20 O 0.469(2) 0.3052(13) 0.1530(12) 0.120(12) Uani 1 1 d . . . . .
H20A H 0.430273 0.310252 0.133134 0.181 Uiso 1 1 d R U . . .
H20B H 0.496273 0.297432 0.121194 0.181 Uiso 1 1 d R U . . .
O25 O 0.8362(16) 0.710(2) 0.3759(17) 0.058(11) Uani 0.52(4) 1 d . . P B 2
H25 H 0.828039 0.722167 0.414680 0.086 Uiso 0.52(4) 1 calc R U P B 2
O23 O 0.6126(9) 0.6813(10) 0.3580(9) 0.054(4) Uani 1 1 d . U . . .
H23A H 0.616215 0.724291 0.379151 0.080 Uiso 1 1 d R U . . .
H23B H 0.625733 0.690192 0.315811 0.080 Uiso 1 1 d R U . . .
C35 C 0.8351(13) 0.6546(15) 0.5325(15) 0.056(5) Uani 1 1 d . U . . .
H35A H 0.820250 0.704695 0.533663 0.067 Uiso 1 1 calc R U . . .
H35B H 0.820046 0.630269 0.572814 0.067 Uiso 1 1 calc R U . . .
C34 C 0.9115(14) 0.6501(18) 0.5284(17) 0.070(6) Uani 1 1 d . U . . .
H34A H 0.925053 0.670886 0.486481 0.104 Uiso 1 1 calc R U . . .
H34B H 0.925505 0.600293 0.530569 0.104 Uiso 1 1 calc R U . . .
H34C H 0.932669 0.676320 0.565467 0.104 Uiso 1 1 calc R U . . .
Cl4 Cl 0.6175(8) 0.2826(5) 0.0665(5) 0.120(5) Uani 1 1 d . . . . .
O33 O 0.500000 0.6038(12) 0.500000 0.032(4) Uani 1 2 d S TU P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy4 O12 2.323(11) . y
Dy4 O10 2.335(10) 2_656 y
Dy4 O9 2.381(10) 2_656 y
Dy4 O11 2.381(10) . y
Dy4 O16 2.371(11) . y
Dy4 O7 2.348(10) . y
Dy4 O8 2.334(11) . y
Dy4 O33 2.632(5) . y
Dy3 O14 2.367(12) . y
Dy3 O12 2.417(10) . y
Dy3 O4 2.255(11) . y
Dy3 O6 2.359(12) . y
Dy3 O11 2.425(10) . y
Dy3 O7 2.245(10) . y
Dy3 N4 2.536(13) . y
Dy3 O15 2.372(12) . y
Dy2 O12 2.351(10) . y
Dy2 O10 2.317(10) . y
Dy2 O4 2.357(11) . y
Dy2 O3 2.330(11) . y
Dy2 O9 2.412(10) . y
Dy2 O11 2.327(9) . y
Dy2 O23 2.321(18) . y
Dy2 O33 2.586(5) . y
Dy1 O10 2.416(11) . y
Dy1 O17 2.361(15) . y
Dy1 O3 2.289(10) . y
Dy1 O2 2.395(11) . y
Dy1 O9 2.459(10) . y
Dy1 O8 2.271(11) 2_656 y
Dy1 N2 2.543(14) . y
Dy1 O18 2.345(12) . y
O14 H14A 0.8500 . ?
O14 H14B 0.8497 . ?
O4 C14 1.340(13) . ?
O17 H17A 0.8490 . ?
O17 H17B 0.8507 . ?
O3 C15 1.342(12) . ?
O2 C8 1.25(2) . ?
O6 C23 1.25(2) . ?
O5 H5 0.8194 . ?
O5 C22 1.43(2) . ?
O16 H16A 0.9381 . ?
O16 H16B 0.9347 . ?
O7 C30 1.377(11) . ?
O19 H19A 0.8496 . ?
O19 H19B 0.8502 . ?
O1 H1 0.8200 . ?
O1 C7 1.37(2) . ?
O8 C29 1.386(12) . ?
N4 N3 1.403(19) . ?
N4 C24 1.26(2) . ?
O15 C35 1.55(3) . ?
N3 H3 0.8600 . ?
N3 C23 1.31(2) . ?
O26 H26A 0.8493 . ?
O26 H26B 0.8503 . ?
N2 N1 1.387(19) . ?
N2 C9 1.30(2) . ?
O18 H18A 0.8541 . ?
O18 H18B 0.8540 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C26 C27 1.3900 . ?
C25 C30 1.3900 . ?
C25 C24 1.473(19) . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
N1 H1A 0.8600 . ?
N1 C8 1.34(2) . ?
C10 C15 1.3900 . ?
C10 C11 1.3900 . ?
C10 C9 1.473(18) . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C21 C16 1.3900 . ?
C21 C20 1.3900 . ?
C21 C22 1.52(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C22 H22 0.9800 . ?
C22 C23 1.53(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.52(3) . ?
C7 C6 1.50(2) . ?
C9 H9 0.9300 . ?
C5 H5A 0.9300 . ?
C5 C6 1.3900 . ?
C5 C4 1.3900 . ?
C6 C1 1.3900 . ?
C1 H1B 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3A 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
O21 H21A 0.8497 . ?
O21 H21B 0.8500 . ?
O22 H22A 0.8200 . ?
O22 C32 1.47(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.47(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C32 O25 1.29(4) . ?
O20 H20A 0.8506 . ?
O20 H20B 0.8486 . ?
O25 H25 0.8200 . ?
O23 H23A 0.8988 . ?
O23 H23B 0.8979 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.50(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Dy4 O10 133.0(4) . 2_656 y
O12 Dy4 O9 141.7(3) . 2_656 y
O12 Dy4 O11 61.8(3) . . y
O12 Dy4 O16 75.1(4) . . y
O12 Dy4 O7 75.0(4) . . y
O12 Dy4 O8 138.0(4) . . y
O12 Dy4 O33 75.4(3) . . y
O10 Dy4 O9 62.9(4) 2_656 2_656 y
O10 Dy4 O11 140.3(3) 2_656 . y
O10 Dy4 O16 77.4(4) 2_656 . y
O10 Dy4 O7 140.4(3) 2_656 . y
O10 Dy4 O33 75.6(3) 2_656 . y
O9 Dy4 O33 77.5(4) 2_656 . y
O11 Dy4 O9 85.2(3) . 2_656 y
O11 Dy4 O33 74.8(4) . . y
O16 Dy4 O9 138.6(4) . 2_656 y
O16 Dy4 O11 135.8(4) . . y
O16 Dy4 O33 104.7(6) . . y
O7 Dy4 O9 115.8(4) . 2_656 y
O7 Dy4 O11 73.3(3) . . y
O7 Dy4 O16 87.1(4) . . y
O7 Dy4 O33 143.9(3) . . y
O8 Dy4 O10 73.0(4) . 2_656 y
O8 Dy4 O9 75.6(4) . 2_656 y
O8 Dy4 O11 123.6(4) . . y
O8 Dy4 O16 82.3(5) . . y
O8 Dy4 O7 68.9(4) . . y
O8 Dy4 O33 145.5(3) . . y
O14 Dy3 O12 132.7(4) . . y
O14 Dy3 O11 73.0(4) . . y
O14 Dy3 N4 79.2(4) . . y
O14 Dy3 O15 149.3(4) . . y
O12 Dy3 O11 59.9(3) . . y
O12 Dy3 N4 133.1(4) . . y
O4 Dy3 O14 101.6(4) . . y
O4 Dy3 O12 72.4(4) . . y
O4 Dy3 O6 79.7(4) . . y
O4 Dy3 O11 77.4(4) . . y
O4 Dy3 N4 143.6(4) . . y
O4 Dy3 O15 89.0(4) . . y
O6 Dy3 O14 74.2(4) . . y
O6 Dy3 O12 144.2(4) . . y
O6 Dy3 O11 134.8(4) . . y
O6 Dy3 N4 65.4(4) . . y
O6 Dy3 O15 79.7(5) . . y
O11 Dy3 N4 135.0(4) . . y
O7 Dy3 O14 90.3(4) . . y
O7 Dy3 O12 75.0(4) . . y
O7 Dy3 O4 144.5(4) . . y
O7 Dy3 O6 135.8(4) . . y
O7 Dy3 O11 74.3(3) . . y
O7 Dy3 N4 71.2(4) . . y
O7 Dy3 O15 97.6(5) . . y
O15 Dy3 O12 77.8(4) . . y
O15 Dy3 O11 137.7(4) . . y
O15 Dy3 N4 75.5(4) . . y
O12 Dy2 O4 71.9(4) . . y
O12 Dy2 O9 140.4(4) . . y
O12 Dy2 O33 75.9(3) . . y
O10 Dy2 O12 136.3(4) . . y
O10 Dy2 O4 136.7(4) . . y
O10 Dy2 O3 74.5(4) . . y
O10 Dy2 O9 62.7(4) . . y
O10 Dy2 O11 140.3(4) . . y
O10 Dy2 O23 77.8(5) . . y
O10 Dy2 O33 76.8(3) . . y
O4 Dy2 O9 121.1(4) . . y
O4 Dy2 O33 145.4(3) . . y
O3 Dy2 O12 137.6(4) . . y
O3 Dy2 O4 67.1(4) . . y
O3 Dy2 O9 73.7(4) . . y
O3 Dy2 O33 146.5(3) . . y
O9 Dy2 O33 77.9(4) . . y
O11 Dy2 O12 62.2(3) . . y
O11 Dy2 O4 77.5(4) . . y
O11 Dy2 O3 116.6(4) . . y
O11 Dy2 O9 83.2(3) . . y
O11 Dy2 O33 76.6(4) . . y
O23 Dy2 O12 77.4(5) . . y
O23 Dy2 O4 79.8(5) . . y
O23 Dy2 O3 85.2(5) . . y
O23 Dy2 O9 138.7(5) . . y
O23 Dy2 O11 138.0(5) . . y
O23 Dy2 O33 105.4(7) . . y
O10 Dy1 O9 60.6(3) . . y
O10 Dy1 N2 129.3(4) . . y
O17 Dy1 O10 136.9(4) . . y
O17 Dy1 O2 72.3(5) . . y
O17 Dy1 O9 76.6(4) . . y
O17 Dy1 N2 78.5(5) . . y
O3 Dy1 O10 73.4(4) . . y
O3 Dy1 O17 90.5(5) . . y
O3 Dy1 O2 135.7(4) . . y
O3 Dy1 O9 73.5(3) . . y
O3 Dy1 N2 71.4(4) . . y
O3 Dy1 O18 97.6(5) . . y
O2 Dy1 O10 144.6(4) . . y
O2 Dy1 O9 136.1(4) . . y
O2 Dy1 N2 65.4(4) . . y
O9 Dy1 N2 136.3(4) . . y
O8 Dy1 O10 72.6(4) 2_656 . y
O8 Dy1 O17 102.9(5) 2_656 . y
O8 Dy1 O3 142.0(4) 2_656 . y
O8 Dy1 O2 82.3(4) 2_656 . y
O8 Dy1 O9 75.3(4) 2_656 . y
O8 Dy1 N2 145.8(4) 2_656 . y
O8 Dy1 O18 92.0(4) 2_656 . y
O18 Dy1 O10 78.7(4) . . y
O18 Dy1 O17 144.0(5) . . y
O18 Dy1 O2 77.7(5) . . y
O18 Dy1 O9 139.2(4) . . y
O18 Dy1 N2 71.2(5) . . y
Dy3 O14 H14A 107.4 . . ?
Dy3 O14 H14B 123.7 . . ?
H14A O14 H14B 104.6 . . ?
Dy4 O12 Dy3 95.4(4) . . ?
Dy4 O12 Dy2 100.4(4) . . ?
Dy2 O12 Dy3 94.1(4) . . ?
Dy4 O10 Dy1 95.5(4) 2_656 . ?
Dy2 O10 Dy4 100.1(4) . 2_656 ?
Dy2 O10 Dy1 96.6(4) . . ?
Dy3 O4 Dy2 98.3(4) . . ?
C14 O4 Dy3 146.3(9) . . ?
C14 O4 Dy2 115.2(8) . . ?
Dy1 O17 H17A 125.6 . . ?
Dy1 O17 H17B 125.5 . . ?
H17A O17 H17B 104.6 . . ?
Dy1 O3 Dy2 99.9(4) . . ?
C15 O3 Dy2 117.9(8) . . ?
C15 O3 Dy1 141.2(8) . . ?
C8 O2 Dy1 121.2(11) . . ?
Dy4 O9 Dy2 96.1(4) 2_656 . ?
Dy4 O9 Dy1 93.3(4) 2_656 . ?
Dy2 O9 Dy1 93.0(3) . . ?
C23 O6 Dy3 121.4(10) . . ?
Dy4 O11 Dy3 93.7(3) . . ?
Dy2 O11 Dy4 99.4(4) . . ?
Dy2 O11 Dy3 94.5(3) . . ?
C22 O5 H5 127.5 . . ?
Dy4 O16 H16A 113.4 . . ?
Dy4 O16 H16B 112.5 . . ?
H16A O16 H16B 100.7 . . ?
Dy3 O7 Dy4 99.5(4) . . ?
C30 O7 Dy4 117.6(7) . . ?
C30 O7 Dy3 142.8(7) . . ?
H19A O19 H19B 104.6 . . ?
C7 O1 H1 109.5 . . ?
Dy1 O8 Dy4 99.6(4) 2_656 . ?
C29 O8 Dy4 117.2(7) . . ?
C29 O8 Dy1 142.0(8) . 2_656 ?
N3 N4 Dy3 111.9(9) . . ?
C24 N4 Dy3 133.7(12) . . ?
C24 N4 N3 114.4(13) . . ?
C35 O15 Dy3 121.3(13) . . ?
N4 N3 H3 121.3 . . ?
C23 N3 N4 117.3(13) . . ?
C23 N3 H3 121.3 . . ?
H26A O26 H26B 109.4 . . ?
N1 N2 Dy1 112.7(9) . . ?
C9 N2 Dy1 132.8(12) . . ?
C9 N2 N1 113.6(13) . . ?
Dy1 O18 H18A 108.6 . . ?
Dy1 O18 H18B 108.8 . . ?
H18A O18 H18B 104.3 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 116.8(9) . . ?
C30 C25 C24 123.2(9) . . ?
O7 C30 C25 122.7(7) . . ?
O7 C30 C29 117.1(7) . . ?
C25 C30 C29 120.0 . . ?
O8 C29 C30 116.9(7) . . ?
O8 C29 C28 123.0(7) . . ?
C28 C29 C30 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
N4 C24 C25 125.7(14) . . ?
N4 C24 H24 117.1 . . ?
C25 C24 H24 117.1 . . ?
N2 N1 H1A 121.0 . . ?
C8 N1 N2 118.0(14) . . ?
C8 N1 H1A 121.0 . . ?
C15 C10 C11 120.0 . . ?
C15 C10 C9 124.5(8) . . ?
C11 C10 C9 115.2(8) . . ?
O3 C15 C10 124.0(8) . . ?
O3 C15 C14 115.8(8) . . ?
C10 C15 C14 120.0 . . ?
O4 C14 C15 117.1(8) . . ?
O4 C14 C13 122.8(8) . . ?
C13 C14 C15 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C16 C21 C20 120.0 . . ?
C16 C21 C22 118.9(10) . . ?
C20 C21 C22 121.1(10) . . ?
C21 C16 H16 120.0 . . ?
C21 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
O5 C22 C21 110.3(13) . . ?
O5 C22 H22 108.8 . . ?
O5 C22 C23 109.2(14) . . ?
C21 C22 H22 108.8 . . ?
C21 C22 C23 110.8(14) . . ?
C23 C22 H22 108.8 . . ?
O1 C7 H7 107.9 . . ?
O1 C7 C8 109.7(16) . . ?
O1 C7 C6 113.5(16) . . ?
C8 C7 H7 107.9 . . ?
C6 C7 H7 107.9 . . ?
C6 C7 C8 110.0(18) . . ?
N2 C9 C10 123.4(13) . . ?
N2 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
O2 C8 N1 122.3(17) . . ?
O2 C8 C7 119.6(16) . . ?
N1 C8 C7 117.9(16) . . ?
C6 C5 H5A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 120.3(14) . . ?
C1 C6 C7 119.7(14) . . ?
C1 C6 C5 120.0 . . ?
C6 C1 H1B 120.0 . . ?
C6 C1 C2 120.0 . . ?
C2 C1 H1B 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
O6 C23 N3 123.2(15) . . ?
O6 C23 C22 118.0(15) . . ?
N3 C23 C22 118.7(14) . . ?
H21A O21 H21B 104.5 . . ?
C32 O22 H22A 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
O22 C32 H32A 109.9 . . ?
O22 C32 H32B 109.9 . . ?
C31 C32 O22 109(2) . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
C31 C32 H32C 106.4 . . ?
C31 C32 H32D 106.4 . . ?
H32A C32 H32B 108.3 . . ?
H32C C32 H32D 106.5 . . ?
O25 C32 C31 124(3) . . ?
O25 C32 H32C 106.4 . . ?
O25 C32 H32D 106.4 . . ?
H20A O20 H20B 104.5 . . ?
C32 O25 H25 109.5 . . ?
Dy2 O23 H23A 128.4 . . ?
Dy2 O23 H23B 127.1 . . ?
H23A O23 H23B 104.5 . . ?
O15 C35 H35A 110.6 . . ?
O15 C35 H35B 110.6 . . ?
H35A C35 H35B 108.8 . . ?
C34 C35 O15 106(2) . . ?
C34 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Dy4 O33 Dy4 150.6(9) 2_656 . ?
Dy2 O33 Dy4 87.0(2) 2_656 2_656 ?
Dy2 O33 Dy4 86.2(2) 2_656 . ?
Dy2 O33 Dy4 87.0(2) . . ?
Dy2 O33 Dy4 86.2(2) . 2_656 ?
Dy2 O33 Dy2 153.1(9) . 2_656 ?

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
Dy4 O7 C30 C25 -170.1(6) . . . . ?
Dy4 O7 C30 C29 4.9(12) . . . . ?
Dy4 O8 C29 C30 -16.1(12) . . . . ?
Dy4 O8 C29 C28 166.4(6) . . . . ?
Dy3 O4 C14 C15 149.1(12) . . . . ?
Dy3 O4 C14 C13 -28(2) . . . . ?
Dy3 O6 C23 N3 3(2) . . . . ?
Dy3 O6 C23 C22 -178.7(11) . . . . ?
Dy3 O7 C30 C25 9(2) . . . . ?
Dy3 O7 C30 C29 -176.4(10) . . . . ?
Dy3 N4 N3 C23 -8.9(17) . . . . ?
Dy3 N4 C24 C25 6(3) . . . . ?
Dy3 O15 C35 C34 120.8(18) . . . . ?
Dy2 O4 C14 C15 -24.5(12) . . . . ?
Dy2 O4 C14 C13 158.1(7) . . . . ?
Dy2 O3 C15 C10 -160.6(7) . . . . ?
Dy2 O3 C15 C14 15.0(13) . . . . ?
Dy1 O3 C15 C10 4(2) . . . . ?
Dy1 O3 C15 C14 179.9(10) . . . . ?
Dy1 O2 C8 N1 -1(3) . . . . ?
Dy1 O2 C8 C7 -174.9(16) . . . . ?
Dy1 O8 C29 C30 148.2(10) 2_656 . . . ?
Dy1 O8 C29 C28 -29.2(19) 2_656 . . . ?
Dy1 N2 N1 C8 -7(2) . . . . ?
Dy1 N2 C9 C10 17(3) . . . . ?
O4 C14 C13 C12 177.4(14) . . . . ?
O3 C15 C14 O4 6.7(13) . . . . ?
O3 C15 C14 C13 -175.8(13) . . . . ?
O5 C22 C23 O6 -174.7(15) . . . . ?
O5 C22 C23 N3 4(2) . . . . ?
O7 C30 C29 O8 7.3(12) . . . . ?
O7 C30 C29 C28 -175.1(12) . . . . ?
O1 C7 C8 O2 -177(2) . . . . ?
O1 C7 C8 N1 9(3) . . . . ?
O1 C7 C6 C5 109.8(17) . . . . ?
O1 C7 C6 C1 -70(2) . . . . ?
O8 C29 C28 C27 177.4(13) . . . . ?
N4 N3 C23 O6 5(2) . . . . ?
N4 N3 C23 C22 -173.8(14) . . . . ?
N3 N4 C24 C25 -176.9(15) . . . . ?
N2 N1 C8 O2 6(3) . . . . ?
N2 N1 C8 C7 179.7(18) . . . . ?
C26 C25 C30 O7 174.8(12) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 C24 N4 178.3(15) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C30 C29 O8 -177.6(12) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C30 C25 C24 N4 0(2) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C27 C26 C25 C30 0.0 . . . . ?
C27 C26 C25 C24 -178.0(13) . . . . ?
C24 N4 N3 C23 173.7(16) . . . . ?
C24 C25 C30 O7 -7.4(15) . . . . ?
C24 C25 C30 C29 177.8(14) . . . . ?
N1 N2 C9 C10 -173.8(17) . . . . ?
C10 C15 C14 O4 -177.5(13) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C10 C9 N2 -1(3) . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C11 C10 C15 O3 175.5(14) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C10 C9 N2 173.5(17) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C22 C23 O6 64(2) . . . . ?
C21 C22 C23 N3 -117.7(16) . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C16 C21 C22 O5 104.2(13) . . . . ?
C16 C21 C22 C23 -134.7(12) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C20 C21 C22 O5 -74.6(15) . . . . ?
C20 C21 C22 C23 46.4(16) . . . . ?
C22 C21 C16 C17 -178.9(12) . . . . ?
C22 C21 C20 C19 178.9(12) . . . . ?
C7 C6 C1 C2 179.7(15) . . . . ?
C9 N2 N1 C8 -178.0(19) . . . . ?
C9 C10 C15 O3 -10.6(17) . . . . ?
C9 C10 C15 C14 173.9(16) . . . . ?
C9 C10 C11 C12 -174.5(15) . . . . ?
C8 C7 C6 C5 -126.9(15) . . . . ?
C8 C7 C6 C1 53.4(19) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C6 C7 C8 O2 57(3) . . . . ?
C6 C7 C8 N1 -117(2) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C4 C5 C6 C7 -179.7(15) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 507 electrons were 
found in a volume of 2394Å³ in 1 void per unit cell. 
This is consistent with the presence of 7[C2H6O], 7[H2O] per Formula Unit 
which account for 504 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.191 -0.258 0.000 2393.5 507.3 '14 ethanol,14 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_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 0.923(9)
2 0.077(9)

####################################################################### 
# 
# 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_20221013-lfp-lbf-101212_auto
_database_code_depnum_ccdc_archive 'CCDC 2183490'
loop_
_audit_author_name
_audit_author_address
'Zhong-Hong Zhu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_20221013-lfp-lbf-101212_auto 
;
PROBLEM: _ALERT_2_B D-H Bond Without Acceptor O1 --H1A . Please Check
_ALERT_2_B D-H Bond Without Acceptor O14 --H14A . Please Check
_ALERT_2_B D-H Bond Without Acceptor O15 --H15A . Please Check
_ALERT_2_B D-H Bond Without Acceptor O15 --H15B . Please Check
_ALERT_2_B D-H Bond Without Acceptor O17 --H17A . Please Check
_ALERT_2_B D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: No suitable acceptor has been located for O1, O14, O15 and O17.            
;
# Added during the CSD deposition process: Sunday October 24 2022 21:57 PM
# end Validation Reply Form


_audit_creation_date             2022-10-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C94 H92 Dy6 N12 O34, 2(N O3), 2(C H4 O), 11[CH4O], 15[H2O]'
_chemical_formula_sum            'C107 H174 Dy6 N14 O68'
_chemical_formula_weight         3719.59
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Dy '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   14.40060(10)
_cell_length_b                   14.40060(10)
_cell_length_c                   71.4120(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14809.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28284
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9430
_cell_measurement_theta_min      3.1240
_shelx_estimated_absorpt_T_max   0.239
_shelx_estimated_absorpt_T_min   0.203
_exptl_absorpt_coefficient_mu    16.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7416
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            52013
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.826
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -13.00   0.25    4.00    --  -43.18 -12.00 103.00  336
  2  ω   -127.00-102.00   0.25   14.00    --  -90.25 -12.00 103.00  100
  3  ω    105.00 142.00   0.25   14.00    --  109.26  12.00 -84.00  148
  4  ω     50.00 100.00   0.25   14.00    --  109.26  12.00 -84.00  200
  5  ω    -85.00 -13.00   0.25    4.00    --  -43.18 125.00   0.00  288
  6  ω    -31.00  -6.00   0.25    4.00    --   43.18 -12.00 103.00  100
  7  ω    -51.00 -14.00   0.25   14.00    --  -90.25  45.00-180.00  148
  8  ω    -51.00 -14.00   0.25   14.00    --  -90.25  45.00  60.00  148
  9  ω     35.00  71.00   0.25   14.00    --  109.26 -61.00  60.00  144
 10  ω     71.00 111.00   0.25   14.00    --  109.26-125.00  30.00  160
 11  ω     35.00  69.00   0.25   14.00    --  109.26 -61.00-150.00  136
 12  ω     37.00  63.00   0.25   14.00    --  109.26 -94.00 -30.00  104
 13  ω     38.00  99.00   0.25   14.00    --  109.26-125.00   0.00  244
 14  ω     35.00  69.00   0.25   14.00    --  109.26 -61.00 -30.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0415875000
_diffrn_orient_matrix_UB_12      -0.0972233000
_diffrn_orient_matrix_UB_13      -0.0033024000
_diffrn_orient_matrix_UB_21      -0.0984735000
_diffrn_orient_matrix_UB_22      -0.0416672000
_diffrn_orient_matrix_UB_23      -0.0005128000
_diffrn_orient_matrix_UB_31      -0.0041697000
_diffrn_orient_matrix_UB_32      0.0160578000
_diffrn_orient_matrix_UB_33      -0.0213096000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                12624
_reflns_number_total             14821
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         1.046
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         14821
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²+10.0654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.985(5)
 0.015(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 O16-H16
 0.87 with sigma of 0.01
 O20-N7 = N7-O18
 1.25 with sigma of 0.02
 O19-N7 = N7-O20
 1.25 with sigma of 0.02
 O18-N7 = N7-O19
 1.25 with sigma of 0.02
 O21-C48
 1.3 with sigma of 0.02
 C22-H5
 1.913578 with sigma of 0.02
 C47-H16
 1.919339 with sigma of 0.02
 Dy3-H16
 2.996415 with sigma of 0.02
 Dy1-H5
 3.076928 with sigma of 0.02
 O18-O19
 2.165 with sigma of 0.04
 O19-O20
 2.165 with sigma of 0.04
 O20-O18
 2.165 with sigma of 0.04
 O18-O20 \\sim O20-O19
 with sigma of 0.04
 N7-O18 \\sim N7-O20 \\sim N7-O19
 with sigma of 0.02
4. Restrained planarity
 N7, O19, O18, O20
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N7 \\sim O19 \\sim O18 \\sim O20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O21) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N7) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O18)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6.a Riding coordinates:
 N1(H1)
6.b Rotating group:
 O15(H15A,H15B), O17(H17A,H17B)
6.c Ternary CH refined with riding coordinates:
 C37(H37), C7(H7)
6.d Aromatic/amide H refined with riding coordinates:
 N5(H5A), C24(H24), C26(H26), C27(H27), C13(H13), C28(H28), C41(H41), C9(H9),
 C39(H39), C43(H43), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C12(H12),
  C16(H16A), C1(H1B), C42(H42), C17(H17), C11(H11), C19(H19), C18(H18), C5(H5B),
  C20(H20), C4(H4), C3(H3), C2(H2)
6.e Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C35,C36)
6.f Tetrahedral OH refined with riding coordinates:
 O21(H21)
6.g X=CH2 refined with riding coordinates:
 O14(H14A,H14B)
6.h Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C)
6.i Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.49481(4) 0.37105(4) 0.57858(2) 0.04725(13) Uani 1 1 d . . . . .
Dy3 Dy 0.50375(4) 0.41730(4) 0.52674(2) 0.04672(13) Uani 1 1 d D . . . .
Dy1 Dy 0.60391(4) 0.40744(4) 0.62240(2) 0.05611(16) Uani 1 1 d D . . . .
O7 O 0.4193(4) 0.3381(4) 0.55136(7) 0.0467(13) Uani 1 1 d . . . . .
O8 O 0.3730(4) 0.3424(4) 0.51637(6) 0.0448(12) Uani 1 1 d . . . . .
O9 O 0.5271(4) 0.4051(5) 0.45836(7) 0.0514(14) Uani 1 1 d . . . . .
O5 O 0.5124(5) 0.3060(5) 0.64276(7) 0.0601(16) Uani 1 1 d D . . . .
H5 H 0.496(6) 0.316(5) 0.6543(5) 0.090 Uiso 1 1 d D U . . .
O10 O 0.5258(4) 0.4082(5) 0.49372(7) 0.0514(14) Uani 1 1 d . . . . .
O12 O 0.6380(4) 0.4111(5) 0.59001(8) 0.0554(15) Uani 1 1 d . . . . .
O3 O 0.4796(5) 0.4630(4) 0.60705(7) 0.0586(16) Uani 1 1 d . . . . .
O14 O 0.7150(5) 0.2937(5) 0.62211(7) 0.0596(16) Uani 1 1 d . . . . .
H14A H 0.715541 0.248719 0.612376 0.089 Uiso 1 1 calc R U . . .
H14B H 0.760597 0.291489 0.631715 0.089 Uiso 1 1 calc R U . . .
O11 O 0.5941(4) 0.4090(4) 0.55332(7) 0.0491(13) Uani 1 1 d . . . . .
O16 O 0.5504(5) 0.2526(5) 0.52302(9) 0.0621(16) Uani 1 1 d D . . . .
H16 H 0.602(3) 0.242(2) 0.5167(11) 0.093 Uiso 1 1 d D U . . .
N4 N 0.3620(5) 0.2793(5) 0.58854(8) 0.0461(15) Uani 1 1 d . . . . .
O4 O 0.3938(4) 0.4941(4) 0.57569(7) 0.0516(13) Uani 1 1 d . . . . .
O15 O 0.5687(5) 0.2228(5) 0.57157(8) 0.0570(15) Uani 1 1 d . . . . .
H15A H 0.570987 0.165977 0.579594 0.085 Uiso 1 1 d R U . . .
H15B H 0.603344 0.204682 0.559958 0.085 Uiso 1 1 d R U . . .
O6 O 0.5205(4) 0.2870(4) 0.60662(7) 0.0486(13) Uani 1 1 d . . . . .
N3 N 0.3636(5) 0.2490(5) 0.60759(8) 0.0499(17) Uani 1 1 d . . . . .
N6 N 0.6692(5) 0.3985(6) 0.51599(9) 0.0572(19) Uani 1 1 d . . . . .
N5 N 0.6794(5) 0.3793(7) 0.49676(10) 0.066(2) Uani 1 1 d . . . . .
H5A H 0.732726 0.362577 0.491770 0.079 Uiso 1 1 calc R U . . .
O17 O 0.5775(5) 0.5689(5) 0.52690(10) 0.074(2) Uani 1 1 d . . . . .
H17A H 0.589244 0.606919 0.537151 0.112 Uiso 1 1 d R U . . .
H17B H 0.599552 0.602435 0.516661 0.112 Uiso 1 1 d R U . . .
N2 N 0.5217(7) 0.5228(6) 0.64296(10) 0.067(2) Uani 1 1 d . . . . .
O2 O 0.6653(7) 0.4218(5) 0.65287(10) 0.083(2) Uani 1 1 d . . . . .
N1 N 0.5598(7) 0.5289(6) 0.66120(11) 0.075(3) Uani 1 1 d . . . . .
H1 H 0.568313 0.586968 0.664623 0.090 Uiso 1 1 d R U . . .
O1 O 0.6296(7) 0.5503(7) 0.69447(10) 0.097(3) Uani 1 1 d . . . . .
H1A H 0.581928 0.523548 0.698566 0.146 Uiso 1 1 calc R U . . .
C22 C 0.4558(7) 0.2323(7) 0.63528(11) 0.055(2) Uani 1 1 d D . . . .
C24 C 0.2849(7) 0.2631(6) 0.58027(10) 0.050(2) Uani 1 1 d . . . . .
H24 H 0.236601 0.236692 0.587586 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3705(7) 0.5487(6) 0.59023(11) 0.055(2) Uani 1 1 d . . . . .
C15 C 0.4198(7) 0.5319(6) 0.60703(11) 0.055(2) Uani 1 1 d . . . . .
C26 C 0.1742(7) 0.2625(7) 0.55456(12) 0.055(2) Uani 1 1 d . . . . .
H26 H 0.129480 0.242882 0.563513 0.066 Uiso 1 1 calc R U . . .
C38 C 0.6037(6) 0.3882(7) 0.48696(11) 0.054(2) Uani 1 1 d . . . . .
C30 C 0.3319(6) 0.3127(6) 0.54767(10) 0.0475(19) Uani 1 1 d . . . . .
O13 O 0.6976(9) 0.5429(8) 0.61802(13) 0.120(4) Uani 1 1 d . . . . .
C27 C 0.1477(7) 0.2710(7) 0.53615(12) 0.057(2) Uani 1 1 d . . . . .
H27 H 0.085393 0.259552 0.532415 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2644(6) 0.2816(6) 0.56060(10) 0.0489(19) Uani 1 1 d . . . . .
C13 C 0.3070(8) 0.6195(7) 0.58946(13) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.274756 0.631428 0.578104 0.077 Uiso 1 1 calc R U . . .
C40 C 0.7580(7) 0.4147(10) 0.54529(12) 0.073(3) Uani 1 1 d . . . . .
C10 C 0.4025(8) 0.5877(6) 0.62303(11) 0.058(2) Uani 1 1 d . . . . .
C28 C 0.2150(7) 0.2968(7) 0.52312(10) 0.053(2) Uani 1 1 d . . . . .
H28 H 0.198261 0.300434 0.510267 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4448(6) 0.2573(6) 0.61498(10) 0.0473(19) Uani 1 1 d . . . . .
C21 C 0.5041(8) 0.1386(7) 0.63778(11) 0.060(2) Uani 1 1 d . . . . .
C45 C 0.6832(7) 0.4133(8) 0.55810(12) 0.060(2) Uani 1 1 d . . . . .
C41 C 0.8505(8) 0.4172(13) 0.55133(15) 0.099(5) Uani 1 1 d . . . . .
H41 H 0.899313 0.414522 0.542395 0.119 Uiso 1 1 calc R U . . .
C9 C 0.4532(10) 0.5770(7) 0.64023(13) 0.075(3) Uani 1 1 d . . . . .
H9 H 0.433701 0.613791 0.650543 0.090 Uiso 1 1 calc R U . . .
O19 O 0.9910(8) 0.1505(10) 0.5680(2) 0.146(4) Uani 1 1 d D U . . .
C29 C 0.3047(6) 0.3172(6) 0.52823(10) 0.0453(18) Uani 1 1 d . . . . .
C37 C 0.6092(6) 0.3662(7) 0.46602(11) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.664187 0.398927 0.460569 0.066 Uiso 1 1 calc R U . . .
C39 C 0.7471(6) 0.4008(10) 0.52472(12) 0.075(3) Uani 1 1 d . . . . .
H39 H 0.802002 0.393025 0.517516 0.090 Uiso 1 1 calc R U . . .
C43 C 0.7976(8) 0.4217(11) 0.58297(14) 0.081(4) Uani 1 1 d . . . . .
H43 H 0.811565 0.425124 0.595954 0.097 Uiso 1 1 calc R U . . .
C31 C 0.5404(4) 0.2067(6) 0.46234(12) 0.090(4) Uani 1 1 d G . . . .
H31 H 0.481395 0.232108 0.465362 0.108 Uiso 1 1 calc R U . . .
C32 C 0.5483(6) 0.1131(5) 0.45781(14) 0.102(4) Uani 1 1 d G . . . .
H32 H 0.494737 0.074623 0.457751 0.122 Uiso 1 1 calc R U . . .
C33 C 0.6346(7) 0.0759(4) 0.45339(14) 0.113(5) Uani 1 1 d G U . . .
H33 H 0.640032 0.011960 0.450297 0.136 Uiso 1 1 calc R U . . .
C34 C 0.7130(5) 0.1322(6) 0.45348(12) 0.103(5) Uani 1 1 d G . . . .
H34 H 0.771987 0.106782 0.450453 0.124 Uiso 1 1 calc R U . . .
C35 C 0.7051(4) 0.2258(6) 0.45800(11) 0.077(3) Uani 1 1 d G . . . .
H35 H 0.758648 0.264267 0.458064 0.093 Uiso 1 1 calc R U . . .
C36 C 0.6188(5) 0.2630(4) 0.46243(9) 0.061(2) Uani 1 1 d G . . . .
C12 C 0.2891(10) 0.6746(7) 0.60523(14) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.245354 0.723809 0.604495 0.089 Uiso 1 1 calc R U . . .
N7 N 0.9112(9) 0.1650(10) 0.56424(16) 0.118(4) Uani 1 1 d D U . . .
C8 C 0.6339(9) 0.4766(7) 0.66461(14) 0.073(3) Uani 1 1 d . . . . .
C16 C 0.5758(7) 0.1274(8) 0.64998(14) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.599916 0.179717 0.656453 0.078 Uiso 1 1 calc R U . . .
C1 C 0.8000(11) 0.6119(10) 0.67639(18) 0.091(4) Uani 1 1 d . . . . .
H1B H 0.749680 0.654232 0.675212 0.110 Uiso 1 1 calc R U . . .
C47 C 0.4934(10) 0.1718(8) 0.5211(2) 0.090(4) Uani 1 1 d D . . . .
H47A H 0.462569 0.172783 0.508876 0.136 Uiso 1 1 calc R U . . .
H47B H 0.446527 0.171139 0.531049 0.136 Uiso 1 1 calc R U . . .
H47C H 0.532164 0.116030 0.522077 0.136 Uiso 1 1 calc R U . . .
C6 C 0.7791(10) 0.5189(8) 0.68074(15) 0.080(4) Uani 1 1 d . . . . .
C44 C 0.7087(7) 0.4155(8) 0.57785(11) 0.057(2) Uani 1 1 d . . . . .
C42 C 0.8713(8) 0.4234(12) 0.57018(14) 0.094(5) Uani 1 1 d . . . . .
H42 H 0.933740 0.428782 0.574345 0.113 Uiso 1 1 calc R U . . .
C17 C 0.6142(10) 0.0403(10) 0.65306(18) 0.086(4) Uani 1 1 d . . . . .
H17 H 0.664999 0.033294 0.661432 0.103 Uiso 1 1 calc R U . . .
C11 C 0.3343(9) 0.6575(7) 0.62155(13) 0.068(3) Uani 1 1 d . . . . .
H11 H 0.319533 0.693624 0.632276 0.082 Uiso 1 1 calc R U . . .
C7 C 0.6810(10) 0.4879(9) 0.68330(15) 0.082(4) Uani 1 1 d . . . . .
H7 H 0.681701 0.426142 0.689696 0.098 Uiso 1 1 calc R U . . .
C19 C 0.5007(13) -0.0222(10) 0.6318(2) 0.108(5) Uani 1 1 d . . . . .
H19 H 0.473029 -0.074690 0.626008 0.129 Uiso 1 1 calc R U . . .
O21 O 0.2152(12) -0.0501(10) 0.52156(16) 0.158(5) Uani 1 1 d D U . . .
H21 H 0.227545 -0.056773 0.532981 0.237 Uiso 1 1 calc R U . . .
C18 C 0.5788(13) -0.0353(10) 0.6440(2) 0.108(5) Uani 1 1 d . . . . .
H18 H 0.605138 -0.095199 0.645743 0.129 Uiso 1 1 calc R U . . .
C5 C 0.8514(13) 0.4594(10) 0.6821(2) 0.105(5) Uani 1 1 d . . . . .
H5B H 0.840459 0.396464 0.685462 0.127 Uiso 1 1 calc R U . . .
C20 C 0.4664(9) 0.0610(8) 0.62852(15) 0.074(3) Uani 1 1 d . . . . .
H20 H 0.416633 0.068623 0.619930 0.089 Uiso 1 1 calc R U . . .
C4 C 0.9418(12) 0.4894(11) 0.6787(2) 0.108(5) Uani 1 1 d . . . . .
H4 H 0.991386 0.445946 0.678907 0.130 Uiso 1 1 calc R U . . .
C3 C 0.9597(12) 0.5804(11) 0.6752(3) 0.115(5) Uani 1 1 d . . . . .
H3 H 1.022187 0.600145 0.673624 0.139 Uiso 1 1 calc R U . . .
C46 C 0.7561(17) 0.5900(15) 0.6267(3) 0.155(9) Uani 1 1 d . . . . .
H46A H 0.771842 0.645280 0.619302 0.232 Uiso 1 1 calc R U . . .
H46B H 0.812231 0.552794 0.628685 0.232 Uiso 1 1 calc R U . . .
H46C H 0.730455 0.609012 0.638771 0.232 Uiso 1 1 calc R U . . .
O18 O 0.8761(12) 0.1700(12) 0.54851(17) 0.172(6) Uani 1 1 d D U . . .
C2 C 0.8882(12) 0.6455(12) 0.6737(3) 0.116(5) Uani 1 1 d . . . . .
H2 H 0.899934 0.709130 0.671101 0.139 Uiso 1 1 calc R U . . .
C48 C 0.2417(19) 0.0412(13) 0.5157(3) 0.165(9) Uani 1 1 d D U . . .
H48A H 0.185963 0.077418 0.512726 0.248 Uiso 1 1 calc R U . . .
H48B H 0.281158 0.036878 0.504549 0.248 Uiso 1 1 calc R U . . .
H48C H 0.276088 0.071928 0.525790 0.248 Uiso 1 1 calc R U . . .
O20 O 0.8668(11) 0.1749(13) 0.5789(2) 0.186(6) Uani 1 1 d D 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
Dy2 Dy3 3.7641(6) . ?
Dy2 Dy1 3.5405(6) . ?
Dy2 O7 2.277(5) . ?
Dy2 O12 2.292(6) . ?
Dy2 O3 2.435(6) . ?
Dy2 O11 2.366(5) . ?
Dy2 N4 2.431(7) . ?
Dy2 O4 2.301(6) . ?
Dy2 O15 2.438(7) . ?
Dy2 O6 2.368(5) . ?
Dy3 O7 2.423(5) . ?
Dy3 O8 2.293(6) . ?
Dy3 O9 2.377(6) 7_556 ?
Dy3 O10 2.382(5) . ?
Dy3 O10 2.543(6) 7_556 ?
Dy3 O11 2.305(5) . ?
Dy3 O16 2.480(7) . ?
Dy3 N6 2.517(8) . ?
Dy3 O17 2.428(7) . ?
Dy1 O5 2.446(7) . ?
Dy1 O12 2.365(6) . ?
Dy1 O3 2.246(6) . ?
Dy1 O14 2.290(7) . ?
Dy1 O6 2.391(6) . ?
Dy1 N2 2.513(9) . ?
Dy1 O2 2.358(7) . ?
Dy1 O13 2.392(10) . ?
O7 C30 1.337(11) . ?
O8 C29 1.348(10) . ?
O9 C37 1.418(11) . ?
O5 H5 0.870(13) . ?
O5 C22 1.441(12) . ?
O10 C38 1.255(11) . ?
O12 C44 1.339(11) . ?
O3 C15 1.314(11) . ?
O14 H14A 0.9500 . ?
O14 H14B 0.9500 . ?
O11 C45 1.330(11) . ?
O16 H16 0.880(13) . ?
O16 C47 1.430(15) . ?
N4 N3 1.429(8) . ?
N4 C24 1.278(12) . ?
O4 C14 1.345(10) . ?
O15 H15A 0.9994 . ?
O15 H15B 1.0023 . ?
O6 C23 1.316(10) . ?
N3 C23 1.288(11) . ?
N6 N5 1.409(10) . ?
N6 C39 1.284(12) . ?
N5 H5A 0.8800 . ?
N5 C38 1.303(11) . ?
O17 H17A 0.9298 . ?
O17 H17B 0.9321 . ?
N2 N1 1.416(10) . ?
N2 C9 1.273(15) . ?
O2 C8 1.237(14) . ?
N1 H1 0.8800 . ?
N1 C8 1.330(15) . ?
O1 H1A 0.8400 . ?
O1 C7 1.412(16) . ?
C22 C23 1.502(10) . ?
C22 C21 1.528(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.460(10) . ?
C14 C15 1.415(12) . ?
C14 C13 1.371(14) . ?
C15 C10 1.419(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(12) . ?
C26 C25 1.397(13) . ?
C38 C37 1.530(11) . ?
C30 C25 1.413(12) . ?
C30 C29 1.444(10) . ?
O13 C46 1.25(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.401(13) . ?
C40 C45 1.413(14) . ?
C40 C41 1.401(14) . ?
C40 C39 1.491(12) . ?
C10 C9 1.437(13) . ?
C10 C11 1.410(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(13) . ?
C21 C16 1.361(14) . ?
C21 C20 1.407(15) . ?
C45 C44 1.457(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(15) . ?
C9 H9 0.9500 . ?
O19 N7 1.198(11) . ?
C37 H37 1.0000 . ?
C37 C36 1.515(12) . ?
C39 H39 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.334(14) . ?
C43 C42 1.401(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.358(15) . ?
N7 O18 1.235(11) . ?
N7 O20 1.232(11) . ?
C8 C7 1.506(13) . ?
C16 H16A 0.9500 . ?
C16 C17 1.388(17) . ?
C1 H1B 0.9500 . ?
C1 C6 1.407(19) . ?
C1 C2 1.37(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C6 C7 1.49(2) . ?
C6 C5 1.352(19) . ?
C42 H42 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.37(2) . ?
C11 H11 0.9500 . ?
C7 H7 1.0000 . ?
C19 H19 0.9500 . ?
C19 C18 1.43(2) . ?
C19 C20 1.317(18) . ?
O21 H21 0.8400 . ?
O21 C48 1.432(17) . ?
C18 H18 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C4 1.39(2) . ?
C20 H20 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.36(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.40(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C2 H2 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy1 Dy2 Dy3 145.89(2) . . ?
O7 Dy2 Dy3 38.15(14) . . ?
O7 Dy2 Dy1 175.67(14) . . ?
O7 Dy2 O12 141.8(2) . . ?
O7 Dy2 O3 141.5(2) . . ?
O7 Dy2 O11 71.69(19) . . ?
O7 Dy2 N4 76.2(2) . . ?
O7 Dy2 O4 77.4(2) . . ?
O7 Dy2 O15 81.4(2) . . ?
O7 Dy2 O6 133.6(2) . . ?
O12 Dy2 Dy3 105.95(15) . . ?
O12 Dy2 Dy1 41.30(15) . . ?
O12 Dy2 O3 69.3(2) . . ?
O12 Dy2 O11 70.7(2) . . ?
O12 Dy2 N4 137.8(2) . . ?
O12 Dy2 O4 114.0(2) . . ?
O12 Dy2 O15 84.3(2) . . ?
O12 Dy2 O6 71.8(2) . . ?
O3 Dy2 Dy3 136.70(15) . . ?
O3 Dy2 Dy1 38.90(15) . . ?
O3 Dy2 O15 133.4(2) . . ?
O11 Dy2 Dy3 35.75(13) . . ?
O11 Dy2 Dy1 111.81(13) . . ?
O11 Dy2 O3 124.4(2) . . ?
O11 Dy2 N4 145.5(2) . . ?
O11 Dy2 O15 77.4(2) . . ?
O11 Dy2 O6 131.9(2) . . ?
N4 Dy2 Dy3 114.26(14) . . ?
N4 Dy2 Dy1 99.85(14) . . ?
N4 Dy2 O3 88.9(2) . . ?
N4 Dy2 O15 85.8(2) . . ?
O4 Dy2 Dy3 78.29(13) . . ?
O4 Dy2 Dy1 104.23(13) . . ?
O4 Dy2 O3 66.41(19) . . ?
O4 Dy2 O11 97.8(2) . . ?
O4 Dy2 N4 87.0(2) . . ?
O4 Dy2 O15 158.7(2) . . ?
O4 Dy2 O6 124.61(19) . . ?
O15 Dy2 Dy3 86.43(14) . . ?
O15 Dy2 Dy1 96.77(14) . . ?
O6 Dy2 Dy3 156.43(14) . . ?
O6 Dy2 Dy1 42.19(15) . . ?
O6 Dy2 O3 65.6(2) . . ?
O6 Dy2 N4 66.3(2) . . ?
O6 Dy2 O15 70.0(2) . . ?
O7 Dy3 Dy2 35.49(13) . . ?
O7 Dy3 O10 115.8(2) . 7_556 ?
O7 Dy3 O16 76.3(2) . . ?
O7 Dy3 N6 130.2(2) . . ?
O7 Dy3 O17 129.8(2) . . ?
O8 Dy3 Dy2 101.91(12) . . ?
O8 Dy3 O7 66.47(17) . . ?
O8 Dy3 O9 88.1(2) . 7_556 ?
O8 Dy3 O10 70.06(19) . 7_556 ?
O8 Dy3 O10 76.34(18) . . ?
O8 Dy3 O11 134.9(2) . . ?
O8 Dy3 O16 74.8(2) . . ?
O8 Dy3 N6 128.9(2) . . ?
O8 Dy3 O17 141.6(2) . . ?
O9 Dy3 Dy2 69.95(12) 7_556 . ?
O9 Dy3 O7 71.9(2) 7_556 . ?
O9 Dy3 O10 124.0(2) 7_556 . ?
O9 Dy3 O10 61.66(17) 7_556 7_556 ?
O9 Dy3 O16 147.8(2) 7_556 . ?
O9 Dy3 N6 140.7(3) 7_556 . ?
O9 Dy3 O17 70.2(3) 7_556 . ?
O10 Dy3 Dy2 165.52(16) . . ?
O10 Dy3 Dy2 130.95(13) 7_556 . ?
O10 Dy3 O7 139.4(2) . . ?
O10 Dy3 O10 62.4(2) . 7_556 ?
O10 Dy3 O16 78.8(2) . . ?
O10 Dy3 N6 64.3(2) . . ?
O10 Dy3 O17 89.8(2) . . ?
O11 Dy3 Dy2 36.86(14) . . ?
O11 Dy3 O7 70.2(2) . . ?
O11 Dy3 O9 90.2(2) . 7_556 ?
O11 Dy3 O10 144.1(2) . 7_556 ?
O11 Dy3 O10 137.5(2) . . ?
O11 Dy3 O16 83.5(2) . . ?
O11 Dy3 N6 73.2(2) . . ?
O11 Dy3 O17 78.2(2) . . ?
O16 Dy3 Dy2 86.86(15) . . ?
O16 Dy3 O10 132.3(2) . 7_556 ?
O16 Dy3 N6 66.9(3) . . ?
N6 Dy3 Dy2 108.25(15) . . ?
N6 Dy3 O10 113.8(2) . 7_556 ?
O17 Dy3 Dy2 99.75(17) . . ?
O17 Dy3 O10 71.8(2) . 7_556 ?
O17 Dy3 O16 137.9(3) . . ?
O17 Dy3 N6 71.6(3) . . ?
O5 Dy1 Dy2 101.40(14) . . ?
O5 Dy1 N2 78.1(2) . . ?
O12 Dy1 Dy2 39.75(15) . . ?
O12 Dy1 O5 134.9(2) . . ?
O12 Dy1 O6 70.1(2) . . ?
O12 Dy1 N2 130.9(2) . . ?
O12 Dy1 O13 74.7(3) . . ?
O3 Dy1 Dy2 42.91(15) . . ?
O3 Dy1 O5 94.2(2) . . ?
O3 Dy1 O12 71.3(2) . . ?
O3 Dy1 O14 143.8(2) . . ?
O3 Dy1 O6 68.2(2) . . ?
O3 Dy1 N2 71.0(2) . . ?
O3 Dy1 O2 135.9(3) . . ?
O3 Dy1 O13 95.5(4) . . ?
O14 Dy1 Dy2 101.30(13) . . ?
O14 Dy1 O5 87.4(2) . . ?
O14 Dy1 O12 82.1(2) . . ?
O14 Dy1 O6 80.1(2) . . ?
O14 Dy1 N2 143.8(2) . . ?
O14 Dy1 O2 79.0(2) . . ?
O14 Dy1 O13 100.8(4) . . ?
O6 Dy1 Dy2 41.69(13) . . ?
O6 Dy1 O5 64.95(19) . . ?
O6 Dy1 N2 121.2(3) . . ?
O6 Dy1 O13 144.4(3) . . ?
N2 Dy1 Dy2 113.90(18) . . ?
O2 Dy1 Dy2 174.3(2) . . ?
O2 Dy1 O5 72.9(3) . . ?
O2 Dy1 O12 145.3(3) . . ?
O2 Dy1 O6 133.4(2) . . ?
O2 Dy1 N2 65.1(3) . . ?
O2 Dy1 O13 80.6(3) . . ?
O13 Dy1 Dy2 104.8(2) . . ?
O13 Dy1 O5 150.3(3) . . ?
O13 Dy1 N2 78.6(4) . . ?
Dy2 O7 Dy3 106.4(2) . . ?
C30 O7 Dy2 132.4(5) . . ?
C30 O7 Dy3 117.3(4) . . ?
C29 O8 Dy3 121.5(4) . . ?
C37 O9 Dy3 128.2(5) . 7_556 ?
Dy1 O5 H5 128(2) . . ?
C22 O5 Dy1 121.6(4) . . ?
C22 O5 H5 109(2) . . ?
Dy3 O10 Dy3 117.2(2) . 7_556 ?
C38 O10 Dy3 116.9(5) . 7_556 ?
C38 O10 Dy3 120.8(5) . . ?
Dy2 O12 Dy1 99.0(2) . . ?
C44 O12 Dy2 117.7(5) . . ?
C44 O12 Dy1 142.5(5) . . ?
Dy1 O3 Dy2 98.2(2) . . ?
C15 O3 Dy2 117.9(5) . . ?
C15 O3 Dy1 142.3(5) . . ?
Dy1 O14 H14A 120.0 . . ?
Dy1 O14 H14B 120.0 . . ?
H14A O14 H14B 120.0 . . ?
Dy3 O11 Dy2 107.4(2) . . ?
C45 O11 Dy2 113.5(5) . . ?
C45 O11 Dy3 138.9(5) . . ?
Dy3 O16 H16 117(2) . . ?
C47 O16 Dy3 129.3(7) . . ?
C47 O16 H16 107(2) . . ?
N3 N4 Dy2 115.6(5) . . ?
C24 N4 Dy2 130.3(5) . . ?
C24 N4 N3 113.5(7) . . ?
C14 O4 Dy2 122.6(5) . . ?
Dy2 O15 H15A 127.9 . . ?
Dy2 O15 H15B 128.0 . . ?
H15A O15 H15B 104.2 . . ?
Dy2 O6 Dy1 96.1(2) . . ?
C23 O6 Dy2 114.9(5) . . ?
C23 O6 Dy1 116.0(5) . . ?
C23 N3 N4 112.1(7) . . ?
N5 N6 Dy3 114.7(5) . . ?
C39 N6 Dy3 132.6(6) . . ?
C39 N6 N5 112.8(8) . . ?
N6 N5 H5A 122.7 . . ?
C38 N5 N6 114.7(8) . . ?
C38 N5 H5A 122.7 . . ?
Dy3 O17 H17A 127.8 . . ?
Dy3 O17 H17B 127.7 . . ?
H17A O17 H17B 104.5 . . ?
N1 N2 Dy1 113.3(6) . . ?
C9 N2 Dy1 132.9(6) . . ?
C9 N2 N1 113.8(8) . . ?
C8 O2 Dy1 123.0(7) . . ?
N2 N1 H1 111.6 . . ?
C8 N1 N2 116.4(9) . . ?
C8 N1 H1 112.0 . . ?
C7 O1 H1A 109.5 . . ?
O5 C22 C23 103.9(7) . . ?
O5 C22 C21 110.5(8) . . ?
C23 C22 C21 111.9(7) . . ?
N4 C24 H24 117.0 . . ?
N4 C24 C25 126.0(8) . . ?
C25 C24 H24 117.0 . . ?
O4 C14 C15 115.4(8) . . ?
O4 C14 C13 124.8(8) . . ?
C13 C14 C15 119.7(8) . . ?
O3 C15 C14 117.3(8) . . ?
O3 C15 C10 122.8(8) . . ?
C14 C15 C10 119.8(8) . . ?
C27 C26 H26 118.8 . . ?
C27 C26 C25 122.4(8) . . ?
C25 C26 H26 118.8 . . ?
O10 C38 N5 124.3(8) . . ?
O10 C38 C37 118.1(8) . . ?
N5 C38 C37 117.5(8) . . ?
O7 C30 C25 127.2(7) . . ?
O7 C30 C29 115.7(7) . . ?
C25 C30 C29 117.1(8) . . ?
C46 O13 Dy1 139.6(13) . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.0(9) . . ?
C28 C27 H27 121.0 . . ?
C26 C25 C24 116.7(8) . . ?
C26 C25 C30 120.0(7) . . ?
C30 C25 C24 123.2(8) . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(9) . . ?
C12 C13 H13 119.6 . . ?
C45 C40 C39 123.8(8) . . ?
C41 C40 C45 121.7(9) . . ?
C41 C40 C39 114.0(9) . . ?
C15 C10 C9 122.6(9) . . ?
C11 C10 C15 117.7(8) . . ?
C11 C10 C9 119.7(8) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.2(7) . . ?
C29 C28 H28 118.9 . . ?
O6 C23 C22 115.4(8) . . ?
N3 C23 O6 126.7(7) . . ?
N3 C23 C22 118.0(8) . . ?
C16 C21 C22 121.7(10) . . ?
C16 C21 C20 119.9(10) . . ?
C20 C21 C22 118.1(9) . . ?
O11 C45 C40 124.7(8) . . ?
O11 C45 C44 119.5(8) . . ?
C40 C45 C44 115.8(8) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(11) . . ?
C42 C41 H41 119.7 . . ?
N2 C9 C10 126.2(9) . . ?
N2 C9 H9 116.9 . . ?
C10 C9 H9 116.9 . . ?
O8 C29 C30 114.7(7) . . ?
O8 C29 C28 125.2(7) . . ?
C28 C29 C30 120.1(8) . . ?
O9 C37 C38 104.6(7) . . ?
O9 C37 H37 108.9 . . ?
O9 C37 C36 113.5(7) . . ?
C38 C37 H37 108.9 . . ?
C36 C37 C38 111.9(7) . . ?
C36 C37 H37 108.9 . . ?
N6 C39 C40 125.0(9) . . ?
N6 C39 H39 117.5 . . ?
C40 C39 H39 117.5 . . ?
C44 C43 H43 118.3 . . ?
C44 C43 C42 123.3(9) . . ?
C42 C43 H43 118.3 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C36 120.0 . . ?
C36 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C37 120.0(6) . . ?
C35 C36 C37 119.9(6) . . ?
C35 C36 C31 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(10) . . ?
C11 C12 H12 120.0 . . ?
O19 N7 O18 127.5(15) . . ?
O19 N7 O20 109.0(14) . . ?
O20 N7 O18 123.5(15) . . ?
O2 C8 N1 122.1(9) . . ?
O2 C8 C7 120.4(11) . . ?
N1 C8 C7 117.6(10) . . ?
C21 C16 H16A 119.6 . . ?
C21 C16 C17 120.7(12) . . ?
C17 C16 H16A 119.6 . . ?
C6 C1 H1B 117.9 . . ?
C2 C1 H1B 117.9 . . ?
C2 C1 C6 124.3(14) . . ?
O16 C47 H47A 109.5 . . ?
O16 C47 H47B 109.5 . . ?
O16 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C1 C6 C7 120.9(12) . . ?
C5 C6 C1 117.1(15) . . ?
C5 C6 C7 122.0(13) . . ?
O12 C44 C45 115.8(8) . . ?
C43 C44 O12 123.7(8) . . ?
C43 C44 C45 120.5(9) . . ?
C41 C42 C43 118.0(10) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 H42 121.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(13) . . ?
C18 C17 H17 120.1 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.9(9) . . ?
C12 C11 H11 119.1 . . ?
O1 C7 C8 109.5(10) . . ?
O1 C7 C6 112.0(10) . . ?
O1 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C6 C7 C8 110.5(11) . . ?
C6 C7 H7 108.2 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.5(14) . . ?
C48 O21 H21 109.5 . . ?
C17 C18 C19 118.4(13) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C6 C5 H5B 119.7 . . ?
C6 C5 C4 120.6(15) . . ?
C4 C5 H5B 119.7 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(12) . . ?
C19 C20 H20 120.2 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(15) . . ?
C3 C4 H4 119.7 . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.4(18) . . ?
C2 C3 H3 119.3 . . ?
O13 C46 H46A 109.5 . . ?
O13 C46 H46B 109.5 . . ?
O13 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 C2 C3 115.8(16) . . ?
C1 C2 H2 122.1 . . ?
C3 C2 H2 122.1 . . ?
O21 C48 H48A 109.5 . . ?
O21 C48 H48B 109.5 . . ?
O21 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy2 O7 C30 C25 -13.3(14) . . . . ?
Dy2 O7 C30 C29 167.2(5) . . . . ?
Dy2 O12 C44 C45 12.4(12) . . . . ?
Dy2 O12 C44 C43 -167.7(10) . . . . ?
Dy2 O3 C15 C14 -1.6(12) . . . . ?
Dy2 O3 C15 C10 177.4(8) . . . . ?
Dy2 O11 C45 C40 165.7(10) . . . . ?
Dy2 O11 C45 C44 -13.4(12) . . . . ?
Dy2 N4 N3 C23 -15.0(9) . . . . ?
Dy2 N4 C24 C25 13.3(14) . . . . ?
Dy2 O4 C14 C15 6.6(12) . . . . ?
Dy2 O4 C14 C13 -176.3(8) . . . . ?
Dy2 O6 C23 N3 18.1(12) . . . . ?
Dy2 O6 C23 C22 -160.9(6) . . . . ?
Dy3 O7 C30 C25 -167.5(7) . . . . ?
Dy3 O7 C30 C29 13.0(9) . . . . ?
Dy3 O8 C29 C30 -19.3(9) . . . . ?
Dy3 O8 C29 C28 160.6(7) . . . . ?
Dy3 O9 C37 C38 9.2(10) 7_556 . . . ?
Dy3 O9 C37 C36 131.4(6) 7_556 . . . ?
Dy3 O10 C38 N5 -6.5(14) . . . . ?
Dy3 O10 C38 N5 147.6(9) 7_556 . . . ?
Dy3 O10 C38 C37 -36.8(11) 7_556 . . . ?
Dy3 O10 C38 C37 169.1(6) . . . . ?
Dy3 O11 C45 C40 -8.4(18) . . . . ?
Dy3 O11 C45 C44 172.5(7) . . . . ?
Dy3 N6 N5 C38 10.0(12) . . . . ?
Dy3 N6 C39 C40 1(2) . . . . ?
Dy1 O5 C22 C23 -18.0(9) . . . . ?
Dy1 O5 C22 C21 102.2(7) . . . . ?
Dy1 O12 C44 C45 178.7(7) . . . . ?
Dy1 O12 C44 C43 -1.4(19) . . . . ?
Dy1 O3 C15 C14 160.4(7) . . . . ?
Dy1 O3 C15 C10 -20.6(16) . . . . ?
Dy1 O6 C23 N3 129.1(8) . . . . ?
Dy1 O6 C23 C22 -50.0(9) . . . . ?
Dy1 N2 N1 C8 2.3(12) . . . . ?
Dy1 N2 C9 C10 -1.4(19) . . . . ?
Dy1 O2 C8 N1 3.2(17) . . . . ?
Dy1 O2 C8 C7 -175.1(9) . . . . ?
O7 C30 C25 C24 -6.9(15) . . . . ?
O7 C30 C25 C26 176.5(9) . . . . ?
O7 C30 C29 O8 3.0(11) . . . . ?
O7 C30 C29 C28 -176.9(8) . . . . ?
O9 C37 C36 C31 -35.4(8) . . . . ?
O9 C37 C36 C35 140.3(6) . . . . ?
O5 C22 C23 O6 42.7(10) . . . . ?
O5 C22 C23 N3 -136.4(9) . . . . ?
O5 C22 C21 C16 16.9(12) . . . . ?
O5 C22 C21 C20 -169.4(9) . . . . ?
O10 C38 C37 O9 19.3(12) . . . . ?
O10 C38 C37 C36 -103.9(10) . . . . ?
O3 C15 C10 C9 3.9(17) . . . . ?
O3 C15 C10 C11 -177.7(10) . . . . ?
O11 C45 C44 O12 1.3(15) . . . . ?
O11 C45 C44 C43 -178.6(12) . . . . ?
N4 N3 C23 O6 -1.9(13) . . . . ?
N4 N3 C23 C22 177.1(7) . . . . ?
N4 C24 C25 C26 -177.3(9) . . . . ?
N4 C24 C25 C30 6.0(15) . . . . ?
O4 C14 C15 O3 -3.0(14) . . . . ?
O4 C14 C15 C10 178.0(9) . . . . ?
O4 C14 C13 C12 -178.2(11) . . . . ?
N3 N4 C24 C25 -176.5(8) . . . . ?
N6 N5 C38 O10 -3.0(16) . . . . ?
N6 N5 C38 C37 -178.6(9) . . . . ?
N5 N6 C39 C40 -176.7(12) . . . . ?
N5 C38 C37 O9 -164.7(9) . . . . ?
N5 C38 C37 C36 72.0(11) . . . . ?
N2 N1 C8 O2 -3.7(17) . . . . ?
N2 N1 C8 C7 174.7(10) . . . . ?
O2 C8 C7 O1 -177.0(11) . . . . ?
O2 C8 C7 C6 59.1(15) . . . . ?
N1 N2 C9 C10 178.2(11) . . . . ?
N1 C8 C7 O1 4.6(17) . . . . ?
N1 C8 C7 C6 -119.3(13) . . . . ?
C22 C21 C16 C17 175.2(10) . . . . ?
C22 C21 C20 C19 -173.3(13) . . . . ?
C24 N4 N3 C23 173.3(8) . . . . ?
C14 C15 C10 C9 -177.1(10) . . . . ?
C14 C15 C10 C11 1.3(15) . . . . ?
C14 C13 C12 C11 -0.6(19) . . . . ?
C15 C14 C13 C12 -1.1(17) . . . . ?
C15 C10 C9 N2 4.9(19) . . . . ?
C15 C10 C11 C12 -3.0(17) . . . . ?
C26 C27 C28 C29 -2.6(16) . . . . ?
C38 C37 C36 C31 82.6(8) . . . . ?
C38 C37 C36 C35 -101.7(8) . . . . ?
C27 C26 C25 C24 -175.6(9) . . . . ?
C27 C26 C25 C30 1.3(15) . . . . ?
C27 C28 C29 O8 179.9(9) . . . . ?
C27 C28 C29 C30 -0.3(14) . . . . ?
C25 C26 C27 C28 2.1(16) . . . . ?
C25 C30 C29 O8 -176.6(8) . . . . ?
C25 C30 C29 C28 3.5(13) . . . . ?
C13 C14 C15 O3 179.7(9) . . . . ?
C13 C14 C15 C10 0.7(16) . . . . ?
C13 C12 C11 C10 2.7(19) . . . . ?
C40 C45 C44 O12 -177.9(10) . . . . ?
C40 C45 C44 C43 2.2(17) . . . . ?
C40 C41 C42 C43 4(3) . . . . ?
C23 C22 C21 C16 132.2(9) . . . . ?
C23 C22 C21 C20 -54.1(12) . . . . ?
C21 C22 C23 O6 -76.5(11) . . . . ?
C21 C22 C23 N3 104.4(11) . . . . ?
C21 C16 C17 C18 -1.1(18) . . . . ?
C45 C40 C41 C42 -4(3) . . . . ?
C45 C40 C39 N6 10(2) . . . . ?
C41 C40 C45 O11 -178.6(14) . . . . ?
C41 C40 C45 C44 1(2) . . . . ?
C41 C40 C39 N6 -178.2(15) . . . . ?
C9 N2 N1 C8 -177.3(11) . . . . ?
C9 C10 C11 C12 175.4(12) . . . . ?
C29 C30 C25 C24 172.6(8) . . . . ?
C29 C30 C25 C26 -4.0(13) . . . . ?
C39 N6 N5 C38 -171.5(11) . . . . ?
C39 C40 C45 O11 -7(2) . . . . ?
C39 C40 C45 C44 171.9(12) . . . . ?
C39 C40 C41 C42 -175.7(16) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C37 175.7(7) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 -175.7(7) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C16 C21 C20 C19 0.5(19) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C1 C6 C7 O1 -45.0(14) . . . . ?
C1 C6 C7 C8 77.3(14) . . . . ?
C1 C6 C5 C4 -2(2) . . . . ?
C6 C1 C2 C3 1(3) . . . . ?
C6 C5 C4 C3 4(3) . . . . ?
C44 C43 C42 C41 -1(3) . . . . ?
C42 C43 C44 O12 178.0(13) . . . . ?
C42 C43 C44 C45 -2(2) . . . . ?
C11 C10 C9 N2 -173.4(11) . . . . ?
C7 C6 C5 C4 176.7(13) . . . . ?
C18 C19 C20 C21 -3(2) . . . . ?
C5 C6 C7 O1 136.2(12) . . . . ?
C5 C6 C7 C8 -101.5(13) . . . . ?
C5 C4 C3 C2 -4(3) . . . . ?
C20 C21 C16 C17 1.7(15) . . . . ?
C20 C19 C18 C17 4(3) . . . . ?
C4 C3 C2 C1 1(3) . . . . ?
C2 C1 C6 C7 -179.7(14) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 1395 electrons were 
found in a volume of 4989Å³ in 1 void per unit cell. 
This is consistent with the presence of 
11[CH4O], 15[H2O] per Asymmetric Unit 
which account for 1392 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.095 0.120 0.004 4989 1395 '44 methanol,60 water'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 39.595
_oxdiff_exptl_absorpt_empirical_full_min 0.376
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.985(5)
2 0.015(5)

####################################################################### 
# 
# 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_20210318-lfp-lbf-031503_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2183489'
loop_
_audit_author_name
_audit_author_address
'Zhong-Hong Zhu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_20210318-lfp-lbf-031503_sq_sq 
;
PROBLEM: _ALERT_2_B D-H Bond Without Acceptor O14 --H14B . Please Check
_ALERT_2_B D-H Bond Without Acceptor O19 --H19B . Please Check
_ALERT_2_B D-H Bond Without Acceptor O20 --H20B . Please Check
RESPONSE: No suitable acceptor has been located for O14, O19 and O20.            
;
# Added during the CSD deposition process: Sunday October 24 2022 22:05 PM
# end Validation Reply Form


_audit_creation_date             2022-10-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H70 Dy8 N8 O37, 8(Cl), 5(H2 O), 2(C2 H6 O), 12[C2H6O], 10[H2O]'
_chemical_formula_sum            'C88 H184 Cl8 Dy8 N8 O66'
_chemical_formula_weight         3994.02
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.56100(10)
_cell_length_b                   18.40980(10)
_cell_length_c                   19.74860(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.0950(10)
_cell_angle_gamma                90
_cell_volume                     7107.00(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35867
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6980
_cell_measurement_theta_min      3.2950
_shelx_estimated_absorpt_T_max   0.159
_shelx_estimated_absorpt_T_min   0.122
_exptl_absorpt_coefficient_mu    24.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50425
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.051
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                13449
_reflns_number_total             14029
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         14029
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.078
_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)+(0.0808P)²+24.6896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.981(5)
 0.019(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,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
3. Restrained distances
 H16a-H22a
 2.1 with sigma of 0.01
 O23-C32 \\sim O24-C32
 with sigma of 0.02
 Dy3-H15a \\sim Dy3-H15b
 with sigma of 0.02
 Dy3-H16a \\sim Dy3-H16b
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O1 \\sim C7 \\sim C6 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C29 \\sim C26 \\sim C27 \\sim C28 \\sim C30 \\sim C25: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O13) \\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 0.02
Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H32c)=Sof(H32d)=Sof(O23)=Sof(H23)=1-FVAR(1)
 Sof(O24)=Sof(H24a)=Sof(H32a)=Sof(H32b)=FVAR(1)
 Fixed Sof: H21a(0.5) H21b(0.5)
6.a Riding coordinates:
 O5(H5), O15(H15a,H15b), O21(H21a,H21b)
6.b Free rotating group:
 O16(H16a,H16b), O20(H20a,H20b), O22(H22a,H22b)
6.c Rotating group:
 O17(H17a,H17b), O18(H18a,H18b), O14(H14a,H14b)
6.d Ternary CH refined with riding coordinates:
 C22(H22), C7(H7)
6.e Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C32(H32c,H32d)
6.f Aromatic/amide H refined with riding coordinates:
 C30(H30), C28(H28), C29(H29), C24(H24), C13(H13), C12(H12), C11(H11), N1(H1a),
  C20(H20), C19(H19), C18(H18), C17(H17), C16(H16), C1(H1b), C2(H2), C3(H3),
 C4(H4), C5(H5a), C9(H9)
6.g Fitted hexagon refined as free rotating group:
 C30(C25,C26,C27,C28,C29), C10(C15,C14,C13,C12,C11), C21(C20,C19,C18,C17,C16),
 C6(C1,C2,C3,C4,C5)
6.h X=CH2 refined with riding coordinates:
 O19(H19a,H19b)
6.i Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c)
6.j Idealised tetrahedral OH refined as rotating group:
 O1(H1), O24(H24a), O23(H23)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy3 Dy 0.73295(2) 0.49106(3) 0.47468(2) 0.01953(12) Uani 1 1 d D . . . .
Dy2 Dy 0.60323(2) 0.43767(3) 0.58178(2) 0.02037(12) Uani 1 1 d . . . . .
Dy4 Dy 0.57716(2) 0.43409(3) 0.40125(2) 0.02171(12) Uani 1 1 d . . . . .
Dy1 Dy 0.53204(2) 0.48933(4) 0.73562(2) 0.02593(14) Uani 1 1 d . . . . .
Cl4 Cl 0.65987(14) 0.21846(16) 0.49296(19) 0.0499(7) Uani 1 1 d . . . . .
Cl3 Cl 0.48661(17) 0.71689(18) 0.38310(17) 0.0526(7) Uani 1 1 d . . . . .
Cl2 Cl 0.4177(3) 0.24472(19) 0.27023(19) 0.0705(11) Uani 1 1 d . . . . .
Cl1 Cl 0.6197(5) 0.7224(3) 0.0658(3) 0.128(3) Uani 1 1 d . . . . .
O16 O 0.7200(3) 0.6178(4) 0.4772(4) 0.0303(15) Uani 1 1 d G . . . .
H16A H 0.683088 0.641754 0.480147 0.045 Uiso 1 1 d DG U . . .
H16B H 0.751378 0.649775 0.479652 0.045 Uiso 1 1 d DG U . . .
O11 O 0.5160(3) 0.5179(3) 0.6147(3) 0.0202(12) Uani 1 1 d . . . . .
O17 O 0.6513(4) 0.3245(5) 0.6172(4) 0.0426(19) Uani 1 1 d . . . . .
H17A H 0.624348 0.303162 0.643717 0.064 Uiso 1 1 d R U . . .
H17B H 0.653281 0.296294 0.583218 0.064 Uiso 1 1 d R U . . .
O12 O 0.5214(3) 0.3903(4) 0.6538(3) 0.0244(13) Uani 1 1 d . . . . .
O9 O 0.6535(3) 0.3902(4) 0.4869(3) 0.0231(12) Uani 1 1 d . . . . .
O20 O 0.5268(5) 0.3473(4) 0.0684(4) 0.045(2) Uani 1 1 d G . . . .
H20A H 0.485012 0.344288 0.055291 0.068 Uiso 1 1 d G U . . .
H20B H 0.533573 0.310229 0.093290 0.068 Uiso 1 1 d G U . . .
O2 O 0.4016(4) 0.5342(5) 0.1718(3) 0.0371(17) Uani 1 1 d . . . . .
O4 O 0.6893(3) 0.4633(4) 0.3712(3) 0.0272(15) Uani 1 1 d . . . . .
O18 O 0.5201(5) 0.6148(5) 0.7361(4) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.526570 0.631401 0.696494 0.068 Uiso 1 1 d R U . . .
H18B H 0.552267 0.633411 0.760795 0.068 Uiso 1 1 d R U . . .
O5 O 0.9905(3) 0.6039(5) 0.4224(3) 0.0356(17) Uani 1 1 d . . . . .
H5 H 1.021403 0.586305 0.446302 0.053 Uiso 1 1 d R U . . .
N4 N 0.8407(4) 0.5249(4) 0.5379(4) 0.0210(14) Uani 1 1 d . . . . .
O10 O 0.6112(3) 0.5144(3) 0.4863(3) 0.0168(11) Uani 1 1 d . . . . .
O6 O 0.8188(3) 0.5379(4) 0.4068(3) 0.0282(14) Uani 1 1 d . . . . .
O3 O 0.5816(3) 0.4762(4) 0.2896(3) 0.0294(15) Uani 1 1 d . . . . .
O8 O 0.6367(3) 0.4714(4) 0.6916(3) 0.0278(15) Uani 1 1 d . . . . .
O7 O 0.7150(3) 0.4839(4) 0.5870(3) 0.0210(12) Uani 1 1 d . . . . .
N2 N 0.5336(4) 0.5092(5) 0.1578(4) 0.0313(19) Uani 1 1 d . U . . .
O13 O 0.500000 0.4000(6) 0.500000 0.030(2) Uani 1 2 d S TU P . .
O1 O 0.4191(4) 0.5794(5) -0.0018(3) 0.0386(18) Uani 1 1 d . U . . .
H1 H 0.405195 0.617008 -0.022197 0.058 Uiso 1 1 calc R U . . .
O15 O 0.8061(3) 0.3873(4) 0.4678(4) 0.0400(18) Uani 1 1 d . . . . .
H15A H 0.836440 0.382339 0.438404 0.060 Uiso 1 1 d DR U . . .
H15B H 0.795430 0.344099 0.478324 0.060 Uiso 1 1 d DR U . . .
N3 N 0.8936(4) 0.5467(5) 0.4959(4) 0.0236(15) Uani 1 1 d . . . . .
O19 O 0.5459(4) 0.3848(5) 0.8033(3) 0.0406(18) Uani 1 1 d . . . . .
H19A H 0.507908 0.354170 0.810807 0.061 Uiso 1 1 calc R U . . .
H19B H 0.589603 0.373274 0.823026 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8429(2) 0.5197(5) 0.7226(3) 0.036(2) Uani 1 1 d G U . . .
H30 H 0.889926 0.531819 0.728773 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8141(2) 0.5121(4) 0.6576(2) 0.0277(19) Uani 1 1 d G U . . .
C26 C 0.7453(3) 0.4944(4) 0.64864(19) 0.0230(16) Uani 1 1 d G U . . .
C27 C 0.7053(2) 0.4843(4) 0.7046(3) 0.0262(17) Uani 1 1 d G U . . .
C28 C 0.7341(3) 0.4919(5) 0.7696(2) 0.035(2) Uani 1 1 d G U . . .
H28 H 0.706793 0.484985 0.807898 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8029(3) 0.5096(5) 0.7786(2) 0.038(2) Uani 1 1 d G U . . .
H29 H 0.822627 0.514823 0.823040 0.046 Uiso 1 1 calc R U . . .
O22 O 0.5921(4) 0.6650(5) 0.4940(5) 0.045(2) Uani 1 1 d G . . . .
H22A H 0.580138 0.621141 0.499683 0.068 Uiso 1 1 d DG U . . .
H22B H 0.581580 0.686473 0.530200 0.068 Uiso 1 1 d G U . . .
C24 C 0.8592(4) 0.5289(6) 0.6023(4) 0.0253(19) Uani 1 1 d . . . . .
H24 H 0.904683 0.543587 0.613691 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6507(2) 0.4747(4) 0.1905(2) 0.031(2) Uani 1 1 d G . . . .
C15 C 0.6429(2) 0.4731(4) 0.2602(3) 0.027(2) Uani 1 1 d G . . . .
C14 C 0.6996(3) 0.4632(4) 0.30371(19) 0.027(2) Uani 1 1 d G . . . .
C13 C 0.7641(2) 0.4550(4) 0.2776(3) 0.032(2) Uani 1 1 d G . . . .
H13 H 0.802878 0.448231 0.307306 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7720(2) 0.4566(5) 0.2079(3) 0.040(3) Uani 1 1 d G . . . .
H12 H 0.816099 0.450921 0.190047 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7153(3) 0.4664(5) 0.1644(2) 0.040(3) Uani 1 1 d G . . . .
H11 H 0.720636 0.467508 0.116793 0.048 Uiso 1 1 calc R U . . .
N1 N 0.4914(5) 0.5294(5) 0.1022(4) 0.0339(19) Uani 1 1 d . U . . .
H1A H 0.507082 0.533464 0.061132 0.041 Uiso 1 1 calc R U . . .
C22 C 0.9311(5) 0.5819(6) 0.3845(5) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.911710 0.625728 0.360840 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3797(5) 0.5678(7) 0.0557(4) 0.034(2) Uani 1 1 d . U . . .
H7 H 0.358354 0.614991 0.068410 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9478(4) 0.5259(3) 0.3305(3) 0.031(2) Uani 1 1 d G . . . .
C20 C 0.9512(4) 0.5470(3) 0.2632(3) 0.036(2) Uani 1 1 d G . . . .
H20 H 0.942097 0.595974 0.250587 0.043 Uiso 1 1 calc R U . . .
C19 C 0.9680(4) 0.4965(5) 0.2142(2) 0.052(3) Uani 1 1 d G . . . .
H19 H 0.970312 0.510883 0.168135 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9813(5) 0.4248(4) 0.2326(4) 0.056(4) Uani 1 1 d G . . . .
H18 H 0.992765 0.390298 0.199107 0.067 Uiso 1 1 calc R U . . .
C17 C 0.9779(5) 0.4038(3) 0.3000(4) 0.054(3) Uani 1 1 d G . . . .
H17 H 0.987004 0.354803 0.312531 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9611(4) 0.4543(4) 0.3489(3) 0.042(3) Uani 1 1 d G . . . .
H16 H 0.958790 0.439892 0.394983 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3234(4) 0.5134(5) 0.0418(4) 0.043(2) Uani 1 1 d G U . . .
C1 C 0.3391(4) 0.4402(5) 0.0348(4) 0.063(3) Uani 1 1 d G U . . .
H1B H 0.385323 0.424521 0.038334 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2870(6) 0.3899(5) 0.0225(5) 0.085(4) Uani 1 1 d G U . . .
H2 H 0.297762 0.339903 0.017685 0.102 Uiso 1 1 calc R U . . .
C3 C 0.2194(5) 0.4129(7) 0.0173(5) 0.087(4) Uani 1 1 d G U . . .
H3 H 0.183807 0.378499 0.008882 0.104 Uiso 1 1 calc R U . . .
C4 C 0.2037(3) 0.4860(8) 0.0243(5) 0.085(4) Uani 1 1 d G U . . .
H4 H 0.157412 0.501713 0.020728 0.102 Uiso 1 1 calc R U . . .
C5 C 0.2557(4) 0.5363(5) 0.0366(5) 0.069(3) Uani 1 1 d G U . . .
H5A H 0.244972 0.586332 0.041377 0.083 Uiso 1 1 calc R U . . .
C9 C 0.5950(5) 0.4935(8) 0.1411(4) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.605036 0.494100 0.094370 0.045 Uiso 1 1 calc R U . . .
O14 O 0.6118(5) 0.3198(7) 0.3566(7) 0.087(4) Uani 1 1 d . U . . .
H14A H 0.656572 0.318164 0.353048 0.130 Uiso 1 1 d R U . . .
H14B H 0.596490 0.314351 0.314392 0.130 Uiso 1 1 d R U . . .
C8 C 0.4259(5) 0.5423(6) 0.1149(4) 0.030(2) Uani 1 1 d . U . . .
C23 C 0.8776(5) 0.5532(5) 0.4309(4) 0.0250(18) Uani 1 1 d . . . . .
O24 O 0.7526(7) 0.2835(8) 0.3823(8) 0.036(5) Uani 0.51(2) 1 d D . P A 1
H24A H 0.751066 0.253811 0.414518 0.054 Uiso 0.51(2) 1 calc R U P A 1
O21 O 0.500000 0.2492(9) 0.500000 0.114(9) Uani 1 2 d S T P . .
H21A H 0.504240 0.209390 0.521530 0.172 Uiso 0.5 1 d R U P B -1
H21B H 0.458470 0.249770 0.485750 0.172 Uiso 0.5 1 d R U P B -1
C31 C 0.7938(10) 0.1769(10) 0.3322(10) 0.071(4) Uani 1 1 d . . . . .
H31A H 0.836973 0.157416 0.351201 0.107 Uiso 1 1 calc R U . . .
H31B H 0.786943 0.160239 0.285300 0.107 Uiso 1 1 calc R U . . .
H31C H 0.755883 0.159934 0.359152 0.107 Uiso 1 1 calc R U . . .
C32 C 0.7962(9) 0.2570(10) 0.3335(8) 0.070(4) Uani 1 1 d D . . . .
H32A H 0.843557 0.273341 0.344187 0.084 Uiso 0.51(2) 1 calc R U P A 1
H32B H 0.781965 0.276362 0.288401 0.084 Uiso 0.51(2) 1 calc R U P A 1
H32C H 0.807618 0.272804 0.287376 0.084 Uiso 0.49(2) 1 calc R U P A 2
H32D H 0.748913 0.273773 0.340754 0.084 Uiso 0.49(2) 1 calc R U P A 2
O23 O 0.8389(10) 0.2962(13) 0.3788(11) 0.063(7) Uani 0.49(2) 1 d D . P A 2
H23 H 0.869081 0.268432 0.395674 0.094 Uiso 0.49(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy3 Dy2 3.5029(6) . ?
Dy3 Dy4 3.4881(6) . ?
Dy3 O16 2.347(7) . ?
Dy3 O9 2.440(6) . ?
Dy3 O4 2.246(6) . ?
Dy3 N4 2.489(7) . ?
Dy3 O10 2.438(6) . ?
Dy3 O6 2.351(6) . ?
Dy3 O7 2.262(5) . ?
Dy3 O15 2.393(7) . ?
Dy2 Dy4 3.5572(6) 2_656 ?
Dy2 Dy4 3.5836(6) . ?
Dy2 Dy1 3.5190(7) . ?
Dy2 O11 2.365(6) . ?
Dy2 O17 2.381(8) . ?
Dy2 O12 2.348(6) . ?
Dy2 O9 2.318(6) . ?
Dy2 O10 2.365(6) . ?
Dy2 O8 2.328(6) . ?
Dy2 O7 2.346(6) . ?
Dy2 O13 2.632(3) . ?
Dy4 Dy1 3.5328(7) 2_656 ?
Dy4 O11 2.399(6) 2_656 ?
Dy4 O12 2.322(6) 2_656 ?
Dy4 O9 2.358(6) . ?
Dy4 O4 2.355(6) . ?
Dy4 O10 2.317(5) . ?
Dy4 O3 2.342(6) . ?
Dy4 O13 2.587(3) . ?
Dy4 O14 2.388(9) . ?
Dy1 O11 2.454(6) . ?
Dy1 O12 2.440(7) . ?
Dy1 O2 2.353(7) 2_656 ?
Dy1 O18 2.322(9) . ?
Dy1 O3 2.273(6) 2_656 ?
Dy1 O8 2.277(6) . ?
Dy1 N2 2.533(8) 2_656 ?
Dy1 O19 2.352(8) . ?
O16 H16A 0.8505 . ?
O16 H16B 0.8506 . ?
O17 H17A 0.8527 . ?
O17 H17B 0.8505 . ?
O20 H20A 0.8506 . ?
O20 H20B 0.8484 . ?
O2 C8 1.244(11) . ?
O4 C14 1.355(7) . ?
O18 H18A 0.8534 . ?
O18 H18B 0.8542 . ?
O5 H5 0.8202 . ?
O5 C22 1.418(12) . ?
N4 N3 1.408(10) . ?
N4 C24 1.310(11) . ?
O6 C23 1.258(11) . ?
O3 C15 1.352(7) . ?
O8 C27 1.377(7) . ?
O7 C26 1.348(6) . ?
N2 N1 1.401(10) . ?
N2 C9 1.290(13) . ?
O1 H1 0.8400 . ?
O1 C7 1.413(11) . ?
O15 H15A 0.8502 . ?
O15 H15B 0.8496 . ?
N3 C23 1.315(12) . ?
O19 H19A 0.9500 . ?
O19 H19B 0.9500 . ?
C30 H30 0.9500 . ?
C30 C25 1.3900 . ?
C30 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 C24 1.463(9) . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
O22 H22A 0.8495 . ?
O22 H22B 0.8486 . ?
C24 H24 0.9500 . ?
C10 C15 1.3900 . ?
C10 C11 1.3900 . ?
C10 C9 1.477(10) . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
N1 H1A 0.8800 . ?
N1 C8 1.336(13) . ?
C22 H22 1.0000 . ?
C22 C21 1.526(11) . ?
C22 C23 1.513(12) . ?
C7 H7 1.0000 . ?
C7 C6 1.506(14) . ?
C7 C8 1.526(12) . ?
C21 C20 1.3900 . ?
C21 C16 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C6 C1 1.3900 . ?
C6 C5 1.3900 . ?
C1 H1B 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5A 0.9500 . ?
C9 H9 0.9500 . ?
O14 H14A 0.8825 . ?
O14 H14B 0.8817 . ?
O24 H24A 0.8400 . ?
O24 C32 1.398(19) . ?
O21 H21A 0.8505 . ?
O21 H21B 0.8500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.47(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 O23 1.40(2) . ?
O23 H23 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy4 Dy3 Dy2 61.674(13) . . ?
O16 Dy3 Dy2 100.68(17) . . ?
O16 Dy3 Dy4 102.38(17) . . ?
O16 Dy3 O9 133.2(2) . . ?
O16 Dy3 N4 80.2(2) . . ?
O16 Dy3 O10 73.5(2) . . ?
O16 Dy3 O6 74.2(2) . . ?
O16 Dy3 O15 149.3(2) . . ?
O9 Dy3 Dy2 41.26(15) . . ?
O9 Dy3 Dy4 42.44(14) . . ?
O9 Dy3 N4 132.2(2) . . ?
O4 Dy3 Dy2 103.05(16) . . ?
O4 Dy3 Dy4 41.88(16) . . ?
O4 Dy3 O16 102.0(3) . . ?
O4 Dy3 O9 72.2(2) . . ?
O4 Dy3 N4 143.2(2) . . ?
O4 Dy3 O10 77.6(2) . . ?
O4 Dy3 O6 79.7(2) . . ?
O4 Dy3 O7 144.3(2) . . ?
O4 Dy3 O15 88.5(3) . . ?
N4 Dy3 Dy2 112.70(16) . . ?
N4 Dy3 Dy4 174.03(17) . . ?
O10 Dy3 Dy2 42.37(13) . . ?
O10 Dy3 Dy4 41.48(13) . . ?
O10 Dy3 O9 59.8(2) . . ?
O10 Dy3 N4 136.1(2) . . ?
O6 Dy3 Dy2 174.65(18) . . ?
O6 Dy3 Dy4 120.34(15) . . ?
O6 Dy3 O9 143.8(2) . . ?
O6 Dy3 N4 65.5(2) . . ?
O6 Dy3 O10 135.2(2) . . ?
O6 Dy3 O15 79.6(3) . . ?
O7 Dy3 Dy2 41.41(14) . . ?
O7 Dy3 Dy4 103.05(14) . . ?
O7 Dy3 O16 90.9(3) . . ?
O7 Dy3 O9 74.7(2) . . ?
O7 Dy3 N4 71.4(2) . . ?
O7 Dy3 O10 74.40(19) . . ?
O7 Dy3 O6 136.0(2) . . ?
O7 Dy3 O15 97.1(3) . . ?
O15 Dy3 Dy2 105.0(2) . . ?
O15 Dy3 Dy4 104.53(18) . . ?
O15 Dy3 O9 77.4(2) . . ?
O15 Dy3 N4 74.5(2) . . ?
O15 Dy3 O10 137.2(2) . . ?
Dy3 Dy2 Dy4 143.612(17) . 2_656 ?
Dy3 Dy2 Dy4 58.960(12) . . ?
Dy3 Dy2 Dy1 139.79(2) . . ?
Dy4 Dy2 Dy4 89.302(14) 2_656 . ?
Dy1 Dy2 Dy4 144.834(18) . . ?
Dy1 Dy2 Dy4 59.899(13) . 2_656 ?
O11 Dy2 Dy3 122.44(15) . . ?
O11 Dy2 Dy4 42.07(15) . 2_656 ?
O11 Dy2 Dy4 101.94(14) . . ?
O11 Dy2 Dy1 44.10(14) . . ?
O11 Dy2 O17 138.3(2) . . ?
O11 Dy2 O10 85.2(2) . . ?
O11 Dy2 O13 77.8(2) . . ?
O17 Dy2 Dy3 97.80(19) . . ?
O17 Dy2 Dy4 109.81(19) . 2_656 ?
O17 Dy2 Dy4 108.5(2) . . ?
O17 Dy2 Dy1 98.5(2) . . ?
O17 Dy2 O13 103.6(3) . . ?
O12 Dy2 Dy3 174.27(17) . . ?
O12 Dy2 Dy4 121.35(15) . . ?
O12 Dy2 Dy4 40.11(15) . 2_656 ?
O12 Dy2 Dy1 43.72(17) . . ?
O12 Dy2 O11 63.3(2) . . ?
O12 Dy2 O17 76.6(2) . . ?
O12 Dy2 O10 140.4(2) . . ?
O12 Dy2 O13 75.45(17) . . ?
O9 Dy2 Dy3 43.95(16) . . ?
O9 Dy2 Dy4 40.37(14) . . ?
O9 Dy2 Dy4 121.35(15) . 2_656 ?
O9 Dy2 Dy1 172.95(16) . . ?
O9 Dy2 O11 142.1(2) . . ?
O9 Dy2 O17 74.5(2) . . ?
O9 Dy2 O12 131.9(2) . . ?
O9 Dy2 O10 62.5(2) . . ?
O9 Dy2 O8 137.8(2) . . ?
O9 Dy2 O7 75.5(2) . . ?
O9 Dy2 O13 75.11(17) . . ?
O10 Dy2 Dy3 44.00(14) . . ?
O10 Dy2 Dy4 100.43(14) . 2_656 ?
O10 Dy2 Dy4 39.57(13) . . ?
O10 Dy2 Dy1 124.52(14) . . ?
O10 Dy2 O17 136.0(2) . . ?
O10 Dy2 O13 74.9(2) . . ?
O8 Dy2 Dy3 107.60(15) . . ?
O8 Dy2 Dy4 99.41(15) . 2_656 ?
O8 Dy2 Dy4 163.17(16) . . ?
O8 Dy2 Dy1 39.64(15) . . ?
O8 Dy2 O11 76.0(2) . . ?
O8 Dy2 O17 82.2(3) . . ?
O8 Dy2 O12 73.1(2) . . ?
O8 Dy2 O10 124.0(2) . . ?
O8 Dy2 O7 68.41(19) . . ?
O8 Dy2 O13 145.66(15) . . ?
O7 Dy2 Dy3 39.63(12) . . ?
O7 Dy2 Dy4 98.56(12) . . ?
O7 Dy2 Dy4 158.29(16) . 2_656 ?
O7 Dy2 Dy1 105.17(13) . . ?
O7 Dy2 O11 116.2(2) . . ?
O7 Dy2 O17 87.0(3) . . ?
O7 Dy2 O12 139.79(19) . . ?
O7 Dy2 O10 74.3(2) . . ?
O7 Dy2 O13 144.66(14) . . ?
O13 Dy2 Dy3 105.06(6) . . ?
O13 Dy2 Dy4 46.49(6) . 2_656 ?
O13 Dy2 Dy4 46.10(6) . . ?
O13 Dy2 Dy1 106.38(5) . . ?
Dy3 Dy4 Dy2 144.078(18) . 2_656 ?
Dy3 Dy4 Dy2 59.366(12) . . ?
Dy3 Dy4 Dy1 136.57(2) . 2_656 ?
Dy2 Dy4 Dy2 90.658(14) 2_656 . ?
Dy1 Dy4 Dy2 59.513(13) 2_656 2_656 ?
Dy1 Dy4 Dy2 144.682(18) 2_656 . ?
O11 Dy4 Dy3 120.61(15) 2_656 . ?
O11 Dy4 Dy2 101.44(13) 2_656 . ?
O11 Dy4 Dy2 41.33(15) 2_656 2_656 ?
O11 Dy4 Dy1 43.91(13) 2_656 2_656 ?
O11 Dy4 O13 78.1(2) 2_656 . ?
O12 Dy4 Dy3 175.23(15) 2_656 . ?
O12 Dy4 Dy2 123.88(16) 2_656 . ?
O12 Dy4 Dy2 40.65(15) 2_656 2_656 ?
O12 Dy4 Dy1 43.41(17) 2_656 2_656 ?
O12 Dy4 O11 63.1(2) 2_656 2_656 ?
O12 Dy4 O9 135.2(2) 2_656 . ?
O12 Dy4 O4 136.5(2) 2_656 . ?
O12 Dy4 O3 74.5(2) 2_656 . ?
O12 Dy4 O13 76.79(17) 2_656 . ?
O12 Dy4 O14 76.3(3) 2_656 . ?
O9 Dy4 Dy3 44.29(16) . . ?
O9 Dy4 Dy2 39.57(15) . . ?
O9 Dy4 Dy2 122.88(15) . 2_656 ?
O9 Dy4 Dy1 175.49(16) . 2_656 ?
O9 Dy4 O11 140.6(2) . 2_656 ?
O9 Dy4 O13 75.37(17) . . ?
O9 Dy4 O14 77.4(3) . . ?
O4 Dy4 Dy3 39.54(14) . . ?
O4 Dy4 Dy2 98.44(14) . . ?
O4 Dy4 Dy2 162.87(17) . 2_656 ?
O4 Dy4 Dy1 106.50(15) . 2_656 ?
O4 Dy4 O11 122.0(2) . 2_656 ?
O4 Dy4 O9 71.8(2) . . ?
O4 Dy4 O13 145.08(14) . . ?
O4 Dy4 O14 80.1(4) . . ?
O10 Dy4 Dy3 44.19(14) . . ?
O10 Dy4 Dy2 40.57(14) . . ?
O10 Dy4 Dy2 100.37(14) . 2_656 ?
O10 Dy4 Dy1 121.40(14) . 2_656 ?
O10 Dy4 O11 83.2(2) . 2_656 ?
O10 Dy4 O12 140.6(2) . 2_656 ?
O10 Dy4 O9 62.7(2) . . ?
O10 Dy4 O4 78.0(2) . . ?
O10 Dy4 O3 116.8(2) . . ?
O10 Dy4 O13 76.6(2) . . ?
O10 Dy4 O14 138.7(3) . . ?
O3 Dy4 Dy3 103.29(16) . . ?
O3 Dy4 Dy2 157.18(18) . . ?
O3 Dy4 Dy2 98.84(15) . 2_656 ?
O3 Dy4 Dy1 39.33(15) . 2_656 ?
O3 Dy4 O11 73.6(2) . 2_656 ?
O3 Dy4 O9 138.1(2) . . ?
O3 Dy4 O4 67.7(2) . . ?
O3 Dy4 O13 146.40(17) . . ?
O3 Dy4 O14 85.6(4) . . ?
O13 Dy4 Dy3 106.53(6) . . ?
O13 Dy4 Dy2 47.16(7) . . ?
O13 Dy4 Dy2 47.57(7) . 2_656 ?
O13 Dy4 Dy1 107.07(6) . 2_656 ?
O14 Dy4 Dy3 99.4(2) . . ?
O14 Dy4 Dy2 110.6(3) . . ?
O14 Dy4 Dy2 110.3(3) . 2_656 ?
O14 Dy4 Dy1 98.2(3) . 2_656 ?
O14 Dy4 O11 137.9(3) . 2_656 ?
O14 Dy4 O13 104.2(5) . . ?
Dy2 Dy1 Dy4 60.589(13) . 2_656 ?
O11 Dy1 Dy2 42.11(14) . . ?
O11 Dy1 Dy4 42.69(14) . 2_656 ?
O11 Dy1 N2 136.7(2) . 2_656 ?
O12 Dy1 Dy2 41.68(14) . . ?
O12 Dy1 Dy4 40.84(15) . 2_656 ?
O12 Dy1 O11 60.7(2) . . ?
O12 Dy1 N2 128.7(2) . 2_656 ?
O2 Dy1 Dy2 122.77(17) 2_656 . ?
O2 Dy1 Dy4 175.2(2) 2_656 2_656 ?
O2 Dy1 O11 136.7(2) 2_656 . ?
O2 Dy1 O12 143.9(3) 2_656 . ?
O2 Dy1 N2 65.5(2) 2_656 2_656 ?
O18 Dy1 Dy2 108.39(19) . . ?
O18 Dy1 Dy4 103.4(2) . 2_656 ?
O18 Dy1 O11 77.4(2) . . ?
O18 Dy1 O12 137.7(2) . . ?
O18 Dy1 O2 72.6(3) . 2_656 ?
O18 Dy1 N2 78.4(3) . 2_656 ?
O18 Dy1 O19 145.2(3) . . ?
O3 Dy1 Dy2 101.36(15) 2_656 . ?
O3 Dy1 Dy4 40.78(15) 2_656 2_656 ?
O3 Dy1 O11 73.8(2) 2_656 . ?
O3 Dy1 O12 73.5(2) 2_656 . ?
O3 Dy1 O2 135.6(2) 2_656 2_656 ?
O3 Dy1 O18 90.5(3) 2_656 . ?
O3 Dy1 O8 141.9(2) 2_656 . ?
O3 Dy1 N2 71.1(2) 2_656 2_656 ?
O3 Dy1 O19 97.4(3) 2_656 . ?
O8 Dy1 Dy2 40.70(15) . . ?
O8 Dy1 Dy4 101.15(15) . 2_656 ?
O8 Dy1 O11 75.2(2) . . ?
O8 Dy1 O12 72.3(2) . . ?
O8 Dy1 O2 82.5(2) . 2_656 ?
O8 Dy1 O18 103.8(3) . . ?
O8 Dy1 N2 145.9(2) . 2_656 ?
O8 Dy1 O19 90.6(3) . . ?
N2 Dy1 Dy2 170.22(19) 2_656 . ?
N2 Dy1 Dy4 111.52(17) 2_656 2_656 ?
O19 Dy1 Dy2 103.2(2) . . ?
O19 Dy1 Dy4 104.7(2) . 2_656 ?
O19 Dy1 O11 137.4(2) . . ?
O19 Dy1 O12 76.7(3) . . ?
O19 Dy1 O2 78.3(3) . 2_656 ?
O19 Dy1 N2 72.4(3) . 2_656 ?
Dy3 O16 H16A 127.6 . . ?
Dy3 O16 H16B 127.7 . . ?
H16A O16 H16B 104.4 . . ?
Dy2 O11 Dy4 96.6(2) . 2_656 ?
Dy2 O11 Dy1 93.8(2) . . ?
Dy4 O11 Dy1 93.4(2) 2_656 . ?
Dy2 O17 H17A 109.7 . . ?
Dy2 O17 H17B 109.3 . . ?
H17A O17 H17B 104.5 . . ?
Dy2 O12 Dy1 94.6(2) . . ?
Dy4 O12 Dy2 99.2(2) 2_656 . ?
Dy4 O12 Dy1 95.8(2) 2_656 . ?
Dy2 O9 Dy3 94.8(2) . . ?
Dy2 O9 Dy4 100.1(2) . . ?
Dy4 O9 Dy3 93.3(2) . . ?
H20A O20 H20B 104.6 . . ?
C8 O2 Dy1 121.7(6) . 2_656 ?
Dy3 O4 Dy4 98.6(2) . . ?
C14 O4 Dy3 146.1(5) . . ?
C14 O4 Dy4 114.9(4) . . ?
Dy1 O18 H18A 109.5 . . ?
Dy1 O18 H18B 109.2 . . ?
H18A O18 H18B 104.4 . . ?
C22 O5 H5 139.8 . . ?
N3 N4 Dy3 113.7(5) . . ?
C24 N4 Dy3 134.3(6) . . ?
C24 N4 N3 111.9(7) . . ?
Dy2 O10 Dy3 93.6(2) . . ?
Dy4 O10 Dy3 94.3(2) . . ?
Dy4 O10 Dy2 99.9(2) . . ?
C23 O6 Dy3 121.9(6) . . ?
Dy1 O3 Dy4 99.9(2) 2_656 . ?
C15 O3 Dy4 117.0(4) . . ?
C15 O3 Dy1 141.8(4) . 2_656 ?
Dy1 O8 Dy2 99.7(2) . . ?
C27 O8 Dy2 117.3(4) . . ?
C27 O8 Dy1 141.9(5) . . ?
Dy3 O7 Dy2 99.0(2) . . ?
C26 O7 Dy3 143.0(4) . . ?
C26 O7 Dy2 118.0(4) . . ?
N1 N2 Dy1 112.8(6) . 2_656 ?
C9 N2 Dy1 133.3(6) . 2_656 ?
C9 N2 N1 112.8(8) . . ?
Dy2 O13 Dy2 149.5(5) . 2_656 ?
Dy4 O13 Dy2 86.73(12) 2_656 2_656 ?
Dy4 O13 Dy2 86.73(12) . . ?
Dy4 O13 Dy2 85.94(12) . 2_656 ?
Dy4 O13 Dy2 85.94(12) 2_656 . ?
Dy4 O13 Dy4 151.9(5) 2_656 . ?
C7 O1 H1 109.5 . . ?
Dy3 O15 H15A 124.0 . . ?
Dy3 O15 H15B 125.5 . . ?
H15A O15 H15B 104.5 . . ?
C23 N3 N4 116.5(7) . . ?
Dy1 O19 H19A 120.0 . . ?
Dy1 O19 H19B 120.0 . . ?
H19A O19 H19B 120.0 . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C25 C24 115.7(5) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 124.2(5) . . ?
O7 C26 C25 122.7(4) . . ?
O7 C26 C27 117.3(4) . . ?
C27 C26 C25 120.0 . . ?
O8 C27 C26 116.6(4) . . ?
O8 C27 C28 123.3(4) . . ?
C26 C27 C28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
H22A O22 H22B 104.8 . . ?
N4 C24 C25 124.1(7) . . ?
N4 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
C15 C10 C11 120.0 . . ?
C15 C10 C9 123.6(5) . . ?
C11 C10 C9 116.0(5) . . ?
O3 C15 C10 123.8(4) . . ?
O3 C15 C14 116.1(4) . . ?
C14 C15 C10 120.0 . . ?
O4 C14 C15 117.6(4) . . ?
O4 C14 C13 122.3(4) . . ?
C13 C14 C15 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 N1 H1A 121.9 . . ?
C8 N1 N2 116.2(8) . . ?
C8 N1 H1A 121.9 . . ?
O5 C22 H22 107.8 . . ?
O5 C22 C21 111.7(7) . . ?
O5 C22 C23 110.6(7) . . ?
C21 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C21 110.9(8) . . ?
O1 C7 H7 108.4 . . ?
O1 C7 C6 111.8(8) . . ?
O1 C7 C8 109.7(8) . . ?
C6 C7 H7 108.4 . . ?
C6 C7 C8 110.1(9) . . ?
C8 C7 H7 108.4 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 C16 120.0 . . ?
C16 C21 C22 120.1(6) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C21 C16 H16 120.0 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 H16 120.0 . . ?
C1 C6 C7 120.0(7) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 C7 120.0(7) . . ?
C6 C1 H1B 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1B 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N2 C9 C10 123.7(7) . . ?
N2 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
Dy4 O14 H14A 110.8 . . ?
Dy4 O14 H14B 111.0 . . ?
H14A O14 H14B 102.9 . . ?
O2 C8 N1 123.3(8) . . ?
O2 C8 C7 119.6(8) . . ?
N1 C8 C7 117.1(8) . . ?
O6 C23 N3 122.0(8) . . ?
O6 C23 C22 119.4(8) . . ?
N3 C23 C22 118.5(8) . . ?
C32 O24 H24A 109.5 . . ?
H21A O21 H21B 104.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
O24 C32 C31 110.0(15) . . ?
O24 C32 H32A 109.7 . . ?
O24 C32 H32B 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 H32C 106.6 . . ?
C31 C32 H32D 106.6 . . ?
H32A C32 H32B 108.2 . . ?
H32C C32 H32D 106.6 . . ?
O23 C32 C31 122.9(19) . . ?
O23 C32 H32C 106.6 . . ?
O23 C32 H32D 106.6 . . ?
C32 O23 H23 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy3 O4 C14 C15 -147.4(7) . . . . ?
Dy3 O4 C14 C13 31.5(12) . . . . ?
Dy3 N4 N3 C23 6.5(10) . . . . ?
Dy3 N4 C24 C25 -0.2(15) . . . . ?
Dy3 O6 C23 N3 -2.9(13) . . . . ?
Dy3 O6 C23 C22 178.9(7) . . . . ?
Dy3 O7 C26 C25 -5.9(12) . . . . ?
Dy3 O7 C26 C27 176.3(6) . . . . ?
Dy2 O8 C27 C26 16.1(8) . . . . ?
Dy2 O8 C27 C28 -168.1(4) . . . . ?
Dy2 O7 C26 C25 171.1(4) . . . . ?
Dy2 O7 C26 C27 -6.7(7) . . . . ?
Dy4 O4 C14 C15 23.1(7) . . . . ?
Dy4 O4 C14 C13 -158.0(4) . . . . ?
Dy4 O3 C15 C10 159.9(4) . . . . ?
Dy4 O3 C15 C14 -16.1(7) . . . . ?
Dy1 O2 C8 N1 -2.8(16) 2_656 . . . ?
Dy1 O2 C8 C7 176.8(8) 2_656 . . . ?
Dy1 O3 C15 C10 -3.6(12) 2_656 . . . ?
Dy1 O3 C15 C14 -179.6(6) 2_656 . . . ?
Dy1 O8 C27 C26 -148.8(6) . . . . ?
Dy1 O8 C27 C28 27.0(11) . . . . ?
Dy1 N2 N1 C8 6.6(12) 2_656 . . . ?
Dy1 N2 C9 C10 -17.0(19) 2_656 . . . ?
O4 C14 C13 C12 -178.9(8) . . . . ?
O5 C22 C21 C20 -102.5(8) . . . . ?
O5 C22 C21 C16 76.0(9) . . . . ?
O5 C22 C23 O6 172.9(9) . . . . ?
O5 C22 C23 N3 -5.4(13) . . . . ?
N4 N3 C23 O6 -2.8(14) . . . . ?
N4 N3 C23 C22 175.4(8) . . . . ?
O3 C15 C14 O4 -4.9(8) . . . . ?
O3 C15 C14 C13 176.1(7) . . . . ?
O8 C27 C28 C29 -175.7(8) . . . . ?
O7 C26 C27 O8 -6.1(8) . . . . ?
O7 C26 C27 C28 177.9(7) . . . . ?
N2 N1 C8 O2 -3.1(17) . . . . ?
N2 N1 C8 C7 177.3(10) . . . . ?
O1 C7 C6 C1 72.0(9) . . . . ?
O1 C7 C6 C5 -108.5(8) . . . . ?
O1 C7 C8 O2 174.7(10) . . . . ?
O1 C7 C8 N1 -5.6(15) . . . . ?
N3 N4 C24 C25 177.9(8) . . . . ?
C30 C25 C26 O7 -177.8(8) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C25 C24 N4 -179.8(8) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C25 C26 C27 O8 176.0(7) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C24 N4 -4.2(13) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C29 C30 C25 C24 175.8(8) . . . . ?
C24 N4 N3 C23 -171.9(9) . . . . ?
C24 C25 C26 O7 6.8(9) . . . . ?
C24 C25 C26 C27 -175.4(8) . . . . ?
C10 C15 C14 O4 178.9(7) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C10 C9 N2 -1.1(17) . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C11 C10 C15 O3 -175.8(8) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C10 C9 N2 -173.8(10) . . . . ?
N1 N2 C9 C10 176.3(10) . . . . ?
C22 C21 C20 C19 178.5(7) . . . . ?
C22 C21 C16 C17 -178.5(7) . . . . ?
C7 C6 C1 C2 179.5(8) . . . . ?
C7 C6 C5 C4 -179.5(8) . . . . ?
C21 C22 C23 O6 -62.6(12) . . . . ?
C21 C22 C23 N3 119.2(9) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C6 C7 C8 O2 -61.8(13) . . . . ?
C6 C7 C8 N1 117.9(10) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C9 N2 N1 C8 176.2(11) . . . . ?
C9 C10 C15 O3 11.7(10) . . . . ?
C9 C10 C15 C14 -172.4(9) . . . . ?
C9 C10 C11 C12 173.0(9) . . . . ?
C8 C7 C6 C1 -50.2(10) . . . . ?
C8 C7 C6 C5 129.2(7) . . . . ?
C23 C22 C21 C20 133.6(7) . . . . ?
C23 C22 C21 C16 -47.9(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 822 electrons were 
found in a volume of 2619Å³ in 1 void per unit cell. 
This is consistent with the presence of 
12[C2H6O], 10[H2O] per Asymmetric Unit 
which account for 824 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.482 -0.013 0.002 2619 822 '24 ethanol,20 water'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.981(5)
2 0.019(5)

####################################################################### 
# 
# 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_20211020-lfp-lyl-101903_sq
_database_code_depnum_ccdc_archive 'CCDC 2183491'
loop_
_audit_author_name
_audit_author_address
'Zhong-Hong Zhu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_20211020-lfp-lyl-101903_sq 
;
PROBLEM: _ALERT_2_B D-H Bond Without Acceptor O25 --H25A . Please Check
_ALERT_2_B D-H Bond Without Acceptor O25 --H25B . Please Check
RESPONSE: No suitable acceptor has been located for O25.            
;
# Added during the CSD deposition process: Sunday October 24 2022 22:10 PM
# end Validation Reply Form


_audit_creation_date             2022-10-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C94 H88 Dy6 N12 O34, 7(H2 O), 4(C H4 O), 2(N O3), 9[CH4O], 7[H2O]'
_chemical_formula_sum            'C107 H168 Dy6 N14 O67'
_chemical_formula_weight         3697.54
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   14.41460(10)
_cell_length_b                   14.41460(10)
_cell_length_c                   71.4632(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14848.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26672
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.6080
_cell_measurement_theta_min      2.4720
_shelx_estimated_absorpt_T_max   0.240
_shelx_estimated_absorpt_T_min   0.189
_exptl_absorpt_coefficient_mu    16.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            49848
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.729
_diffrn_reflns_theta_min         2.473
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  25.00   0.50    3.50    --   43.30 -19.00 -30.00   94
  2  ω     27.00  92.00   0.50    3.50    --   43.30-114.00-131.00  130
  3  ω     86.00 176.00   0.50   18.00    --  109.26  44.00-115.00  180
  4  ω     58.00 102.00   0.50   18.00    --  109.26 -94.00-120.00   88
  5  ω     35.00  60.00   0.50   18.00    --  109.26 -61.00-120.00   50
  6  ω     35.00 104.00   0.50   18.00    --  109.26 -77.00 -90.00  138
  7  ω     35.00  71.00   0.50   18.00    --  109.26 -61.00   0.00   72
  8  ω     36.00  85.00   0.50   18.00    --  109.26 -94.00  90.00   98
  9  ω    -38.00 -13.00   0.50    3.50    --  -43.30 125.00 -60.00   50
 10  ω    -26.00  35.00   0.50    3.50    --  -43.30  19.00-180.00  122
 11  ω   -156.00 -89.00   0.50   18.00    --  -90.25-114.00-131.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                12933
_reflns_number_total             14921
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 4765 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         14921
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.078
_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)+(0.0620P)²+10.6386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O20-N7 = N7-O18
 1.25 with sigma of 0.02
 O19-N7 = N7-O20
 1.25 with sigma of 0.02
 O18-N7 = N7-O19
 1.25 with sigma of 0.02
 H15A-H23A
 2.1 with sigma of 0.01
 H24A_$1-H22A
 2.11 with sigma of 0.001
 H26A-H9
 2.1 with sigma of 0.01
 O18-O19
 2.165 with sigma of 0.04
 O19-O20
 2.165 with sigma of 0.04
 O20-O18
 2.165 with sigma of 0.04
 Dy1-H14A \\sim Dy1-H14B
 with sigma of 0.02
 O18-O20 \\sim O20-O19
 with sigma of 0.04
 N7-O18 \\sim N7-O20 \\sim N7-O19
 with sigma of 0.02
3. Restrained planarity
 N7, O19, O18, O20
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N7 \\sim O19 \\sim O18 \\sim O20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O26) \\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O22) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O25(0.5) H25A(0.5) H25B(0.5)
 Fixed X: O23(0.31706) O26(0.56621)
 Fixed Y: O26(0.37594)
 Fixed Z: O26(0.315181)
6.a Riding coordinates:
 O14(H14A,H14B), O1(H1), O22(H22A), O25(H25A,H25B), O24(H24A,H24B), O26(H26A,
 H26B)
6.b Free rotating group:
 O23(H23A,H23B)
6.c Rotating group:
 O15(H15A,H15B), O17(H17A,H17B)
6.d Ternary CH refined with riding coordinates:
 C22(H22), C37(H37), C7(H7)
6.e Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C28(H28), C27(H27), C20(H20), C19(H19), C18(H18),
 C17(H17), C16(H16), C39(H39), C43(H43), C44(H44), C45(H45), C9(H9), C12(H12),
 C5(H5A), C4(H4), C3(H3), C2(H2), C1(H1A), C13(H13), C35(H35), C34(H34),
 C33(H33), C32(H32), C31(H31), C11(H11)
6.f Fitted hexagon refined as free rotating group:
 C26(C25,C30,C29,C28,C27), C21(C20,C19,C18,C17,C16), C40(C41,C42,C43,C44,C45),
 C6(C5,C4,C3,C2,C1), C36(C35,C34,C33,C32,C31)
6.g Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C48(H48A,H48B,
 H48C)
6.h Idealised tetrahedral OH refined as rotating group:
 O5(H5), O21(H21)
;
_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
Dy2 Dy 0.50600(4) 0.62937(3) 0.42144(2) 0.04096(12) Uani 1 1 d . . . . .
Dy3 Dy 0.49700(3) 0.58335(3) 0.47329(2) 0.04044(11) Uani 1 1 d . . . . .
Dy1 Dy 0.39689(4) 0.59276(4) 0.37765(2) 0.04898(14) Uani 1 1 d D . . . .
O7 O 0.5817(4) 0.6632(4) 0.44876(6) 0.0412(12) Uani 1 1 d . . . . .
O8 O 0.6278(4) 0.6589(4) 0.48371(6) 0.0390(11) Uani 1 1 d . . . . .
O12 O 0.3627(4) 0.5892(4) 0.41007(7) 0.0486(13) Uani 1 1 d . . . . .
O9 O 0.4743(4) 0.5961(4) 0.54169(6) 0.0476(13) Uani 1 1 d . . . . .
O5 O 0.4883(5) 0.6929(4) 0.35724(6) 0.0509(14) Uani 1 1 d . . . . .
H5 H 0.494531 0.690428 0.345568 0.076 Uiso 1 1 calc R U . . .
O10 O 0.4744(4) 0.5926(4) 0.50613(6) 0.0450(12) Uani 1 1 d . . . . .
O15 O 0.4328(4) 0.7771(4) 0.42841(7) 0.0510(14) Uani 1 1 d . . . . .
H15A H 0.383939 0.768022 0.434999 0.076 Uiso 1 1 d DR U . . .
H15B H 0.411979 0.801525 0.418277 0.076 Uiso 1 1 d R U . . .
O11 O 0.4067(4) 0.5924(4) 0.44658(6) 0.0449(12) Uani 1 1 d . . . . .
O3 O 0.5216(5) 0.5380(4) 0.39297(6) 0.0528(15) Uani 1 1 d . . . . .
O4 O 0.6067(4) 0.5065(4) 0.42433(6) 0.0471(13) Uani 1 1 d . . . . .
O14 O 0.2874(5) 0.7071(5) 0.37796(6) 0.0539(15) Uani 1 1 d . . . . .
H14A H 0.289923 0.737714 0.367818 0.081 Uiso 1 1 d DR U . . .
H14B H 0.230043 0.695684 0.379478 0.081 Uiso 1 1 d DR U . . .
O6 O 0.4810(4) 0.7141(4) 0.39332(6) 0.0427(12) Uani 1 1 d . . . . .
O16 O 0.4498(4) 0.7461(5) 0.47687(8) 0.0554(15) Uani 1 1 d . . . . .
N4 N 0.6381(5) 0.7205(5) 0.41145(7) 0.0420(14) Uani 1 1 d . . . . .
N6 N 0.3317(5) 0.6032(6) 0.48391(8) 0.0521(18) Uani 1 1 d . . . . .
N3 N 0.6371(5) 0.7513(5) 0.39255(7) 0.0404(14) Uani 1 1 d . . . . .
O17 O 0.4223(5) 0.4334(5) 0.47308(9) 0.0650(17) Uani 1 1 d . . . . .
H17A H 0.374983 0.432103 0.480993 0.097 Uiso 1 1 d R U . . .
H17B H 0.459630 0.389614 0.477559 0.097 Uiso 1 1 d R U . . .
N5 N 0.3201(5) 0.6197(7) 0.50348(8) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.3346(6) 0.5785(5) 0.34736(9) 0.075(2) Uani 1 1 d . . . . .
N2 N 0.4809(6) 0.4762(5) 0.35677(8) 0.056(2) Uani 1 1 d . . . . .
C22 C 0.5442(7) 0.7673(6) 0.36458(9) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.606189 0.767617 0.358284 0.057 Uiso 1 1 calc R U . . .
C38 C 0.3970(6) 0.6119(6) 0.51306(9) 0.0470(19) Uani 1 1 d . . . . .
C24 C 0.7164(6) 0.7373(6) 0.41972(9) 0.0449(18) Uani 1 1 d . . . . .
H24 H 0.764414 0.764723 0.412492 0.054 Uiso 1 1 calc R U . . .
N1 N 0.4406(7) 0.4693(6) 0.33878(9) 0.069(2) Uani 1 1 d . . . . .
C15 C 0.5800(6) 0.4682(5) 0.39274(10) 0.0454(18) Uani 1 1 d . . . . .
O23 O 0.317060 0.8293(8) 0.45647(11) 0.111(4) Uani 1 1 d G . . . .
H23A H 0.341380 0.785885 0.462871 0.166 Uiso 1 1 d DG U . . .
H23B H 0.279020 0.855054 0.463929 0.166 Uiso 1 1 d G U . . .
C26 C 0.8261(3) 0.7375(4) 0.44507(5) 0.0477(19) Uani 1 1 d G . . . .
H26 H 0.870831 0.756084 0.436046 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7360(3) 0.7169(4) 0.43952(4) 0.0409(17) Uani 1 1 d G . . . .
C30 C 0.6706(2) 0.6898(4) 0.45272(5) 0.0392(16) Uani 1 1 d G . . . .
C29 C 0.6953(3) 0.6832(4) 0.47147(5) 0.0394(16) Uani 1 1 d G . . . .
C28 C 0.7854(3) 0.7038(4) 0.47703(4) 0.0431(17) Uani 1 1 d G . . . .
H28 H 0.802308 0.699275 0.489844 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8508(3) 0.7309(4) 0.46382(6) 0.050(2) Uani 1 1 d G . . . .
H27 H 0.912404 0.745010 0.467620 0.060 Uiso 1 1 calc R U . . .
O21 O 0.2926(6) 0.8459(6) 0.40401(10) 0.077(2) Uani 1 1 d . . . . .
H21 H 0.243229 0.837746 0.410041 0.116 Uiso 1 1 calc R U . . .
O1 O 0.3712(6) 0.4508(6) 0.30562(9) 0.085(2) Uani 1 1 d . . . . .
H1 H 0.350441 0.449713 0.294931 0.128 Uiso 1 1 d R U . . .
C10 C 0.5989(7) 0.4126(6) 0.37726(10) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.4976(4) 0.8602(3) 0.36203(7) 0.053(2) Uani 1 1 d G . . . .
C20 C 0.4238(4) 0.8716(4) 0.34973(7) 0.060(2) Uani 1 1 d G . . . .
H20 H 0.398472 0.819369 0.343427 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3870(4) 0.9594(6) 0.34664(9) 0.079(3) Uani 1 1 d G . . . .
H19 H 0.336504 0.967184 0.338232 0.095 Uiso 1 1 calc R U . . .
C18 C 0.4240(6) 1.0358(4) 0.35586(12) 0.097(4) Uani 1 1 d G . . . .
H18 H 0.398796 1.095844 0.353750 0.116 Uiso 1 1 calc R U . . .
C17 C 0.4978(6) 1.0245(4) 0.36816(11) 0.097(4) Uani 1 1 d G . . . .
H17 H 0.523057 1.076691 0.374463 0.116 Uiso 1 1 calc R U . . .
C16 C 0.5346(5) 0.9367(5) 0.37125(9) 0.069(3) Uani 1 1 d G . . . .
H16 H 0.585027 0.928876 0.379658 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6298(7) 0.4513(6) 0.40986(10) 0.0479(19) Uani 1 1 d . . . . .
C39 C 0.2541(6) 0.6023(9) 0.47524(11) 0.065(3) Uani 1 1 d . . . . .
H39 H 0.199368 0.611442 0.482405 0.078 Uiso 1 1 calc R U . . .
C40 C 0.2435(4) 0.5881(6) 0.45479(5) 0.068(3) Uani 1 1 d G . . . .
C41 C 0.3146(3) 0.5897(5) 0.44166(6) 0.051(2) Uani 1 1 d G . . . .
C42 C 0.2940(3) 0.5842(5) 0.42269(6) 0.0497(19) Uani 1 1 d G . . . .
C43 C 0.2022(4) 0.5772(6) 0.41686(5) 0.069(3) Uani 1 1 d G . . . .
H43 H 0.188139 0.573479 0.403894 0.083 Uiso 1 1 calc R U . . .
C44 C 0.1311(3) 0.5757(7) 0.42999(7) 0.094(5) Uani 1 1 d G . . . .
H44 H 0.068446 0.570926 0.426008 0.113 Uiso 1 1 calc R U . . .
C45 C 0.1518(3) 0.5812(7) 0.44896(6) 0.094(5) Uani 1 1 d G . . . .
H45 H 0.103173 0.580120 0.457941 0.113 Uiso 1 1 calc R U . . .
C9 C 0.5490(8) 0.4230(7) 0.35998(10) 0.064(3) Uani 1 1 d . . . . .
H9 H 0.569379 0.385710 0.349812 0.076 Uiso 1 1 calc DR U . . .
C12 C 0.7129(8) 0.3266(7) 0.39467(12) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.757108 0.277790 0.395300 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5557(6) 0.7427(6) 0.38526(9) 0.0425(17) Uani 1 1 d . . . . .
C37 C 0.3911(6) 0.6337(7) 0.53394(10) 0.0480(19) Uani 1 1 d . . . . .
H37 H 0.336569 0.600531 0.539417 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2204(5) 0.4801(5) 0.31961(10) 0.073(3) Uani 1 1 d G . . . .
C5 C 0.2031(5) 0.3874(5) 0.32372(12) 0.085(4) Uani 1 1 d G . . . .
H5A H 0.253083 0.344729 0.324597 0.102 Uiso 1 1 calc R U . . .
C4 C 0.1126(6) 0.3573(5) 0.32655(13) 0.102(4) Uani 1 1 d G . . . .
H4 H 0.100705 0.293978 0.329361 0.122 Uiso 1 1 calc R U . . .
C3 C 0.0394(5) 0.4198(7) 0.32527(13) 0.109(5) Uani 1 1 d G . . . .
H3 H -0.022463 0.399181 0.327204 0.131 Uiso 1 1 calc R U . . .
C2 C 0.0567(6) 0.5124(6) 0.32116(13) 0.104(5) Uani 1 1 d G . . . .
H2 H 0.006745 0.555136 0.320283 0.125 Uiso 1 1 calc R U . . .
C1 C 0.1473(7) 0.5426(4) 0.31833(11) 0.099(5) Uani 1 1 d G . . . .
H1A H 0.159122 0.605889 0.315518 0.119 Uiso 1 1 calc R U . . .
O19 O 0.0084(7) 0.8498(10) 0.4320(2) 0.149(5) Uani 1 1 d D U . . .
C13 C 0.6946(7) 0.3819(6) 0.41058(10) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.727580 0.370847 0.421873 0.063 Uiso 1 1 calc R U . . .
C36 C 0.3816(5) 0.7365(4) 0.53775(8) 0.056(2) Uani 1 1 d G . . . .
C35 C 0.2954(4) 0.7742(5) 0.54194(10) 0.075(3) Uani 1 1 d G . . . .
H35 H 0.241707 0.735919 0.541861 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2876(5) 0.8679(6) 0.54626(11) 0.097(4) Uani 1 1 d G . . . .
H34 H 0.228576 0.893664 0.549124 0.116 Uiso 1 1 calc R U . . .
C33 C 0.3660(7) 0.9239(4) 0.54638(13) 0.111(5) Uani 1 1 d G . . . .
H33 H 0.360710 0.987963 0.549327 0.133 Uiso 1 1 calc R U . . .
C32 C 0.4523(6) 0.8862(5) 0.54218(14) 0.099(4) Uani 1 1 d G . . . .
H32 H 0.505975 0.924518 0.542267 0.118 Uiso 1 1 calc R U . . .
C31 C 0.4601(4) 0.7925(6) 0.53787(11) 0.084(3) Uani 1 1 d G . . . .
H31 H 0.519108 0.766773 0.535003 0.101 Uiso 1 1 calc R U . . .
C8 C 0.3661(8) 0.5228(7) 0.33555(12) 0.067(3) Uani 1 1 d . . . . .
N7 N 0.0898(7) 0.8339(11) 0.43569(13) 0.123(4) Uani 1 1 d D U . . .
C47 C 0.5088(10) 0.8291(8) 0.47864(19) 0.086(3) Uani 1 1 d . . . . .
H47A H 0.556545 0.828146 0.468890 0.129 Uiso 1 1 calc R U . . .
H47B H 0.538424 0.829440 0.490982 0.129 Uiso 1 1 calc R U . . .
H47C H 0.470556 0.884892 0.477235 0.129 Uiso 1 1 calc R U . . .
C11 C 0.6667(8) 0.3440(6) 0.37844(11) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.680948 0.308363 0.367635 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3193(9) 0.5134(9) 0.31657(13) 0.077(3) Uani 1 1 d . . . . .
H7 H 0.318082 0.575274 0.310263 0.093 Uiso 1 1 calc R U . . .
O22 O 0.7937(10) 1.0450(9) 0.47826(15) 0.155(5) Uani 1 1 d . U . . .
H22A H 0.749506 1.080734 0.478489 0.233 Uiso 1 1 d DR U . . .
O18 O 0.1243(11) 0.8299(12) 0.45113(15) 0.174(6) Uani 1 1 d D U . . .
C46 C 0.2456(16) 0.4075(15) 0.3731(2) 0.147(8) Uani 1 1 d . . . . .
H46A H 0.275901 0.379642 0.362238 0.221 Uiso 1 1 calc R U . . .
H46B H 0.194057 0.446776 0.368990 0.221 Uiso 1 1 calc R U . . .
H46C H 0.221844 0.358368 0.381322 0.221 Uiso 1 1 calc R U . . .
O20 O 0.1352(10) 0.8259(14) 0.42120(17) 0.206(7) Uani 1 1 d D U . . .
O13 O 0.3044(9) 0.4569(7) 0.38217(11) 0.114(4) Uani 1 1 d . . . . .
O25 O 0.3092(19) 0.3629(18) 0.5004(5) 0.149(12) Uani 0.5 1 d . U P A -1
H25A H 0.316773 0.326459 0.491853 0.224 Uiso 0.5 1 d R U P A -1
H25B H 0.255573 0.373059 0.502503 0.224 Uiso 0.5 1 d R U P A -1
O24 O 0.1471(7) 0.6044(10) 0.51864(16) 0.169(7) Uani 1 1 d . . . . .
H24A H 0.172411 0.645887 0.511926 0.254 Uiso 1 1 d R U . . .
H24B H 0.184141 0.558626 0.518166 0.254 Uiso 1 1 d R U . . .
C49 C 0.7505(17) 0.9563(12) 0.4833(3) 0.153(8) Uani 1 1 d . U . . .
H49A H 0.739695 0.919533 0.472010 0.230 Uiso 1 1 calc R U . . .
H49B H 0.691197 0.967976 0.489626 0.230 Uiso 1 1 calc R U . . .
H49C H 0.791703 0.922049 0.491788 0.230 Uiso 1 1 calc R U . . .
O26 O 0.566210 0.375940 0.315181 0.208(8) Uani 1 1 d . U . . .
H26A H 0.526050 0.361430 0.323370 0.312 Uiso 1 1 d DR U . . .
H26B H 0.562510 0.434640 0.314350 0.312 Uiso 1 1 d R U . . .
C48 C 0.2905(14) 0.9359(11) 0.3951(2) 0.119(6) Uani 1 1 d . U . . .
H48A H 0.240138 0.937692 0.385924 0.179 Uiso 1 1 calc R U . . .
H48B H 0.349828 0.947181 0.388803 0.179 Uiso 1 1 calc R U . . .
H48C H 0.280271 0.983950 0.404603 0.179 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 Dy3 3.7667(5) . ?
Dy2 Dy1 3.5420(6) . ?
Dy2 O7 2.289(4) . ?
Dy2 O12 2.294(5) . ?
Dy2 O15 2.428(6) . ?
Dy2 O11 2.358(5) . ?
Dy2 O3 2.434(5) . ?
Dy2 O4 2.299(5) . ?
Dy2 O6 2.379(5) . ?
Dy2 N4 2.421(7) . ?
Dy3 O7 2.427(5) . ?
Dy3 O8 2.300(5) . ?
Dy3 O9 2.378(6) 7_556 ?
Dy3 O10 2.373(4) . ?
Dy3 O10 2.554(5) 7_556 ?
Dy3 O11 2.314(4) . ?
Dy3 O16 2.456(7) . ?
Dy3 N6 2.517(7) . ?
Dy3 O17 2.414(7) . ?
Dy1 O12 2.370(5) . ?
Dy1 O5 2.438(6) . ?
Dy1 O3 2.248(6) . ?
Dy1 O14 2.282(6) . ?
Dy1 O6 2.405(5) . ?
Dy1 O2 2.352(6) . ?
Dy1 N2 2.552(8) . ?
Dy1 O13 2.391(9) . ?
O7 C30 1.367(6) . ?
O8 C29 1.355(6) . ?
O12 C42 1.342(7) . ?
O9 C37 1.428(10) . ?
O5 H5 0.8400 . ?
O5 C22 1.441(11) . ?
O10 C38 1.253(10) . ?
O15 H15A 0.8570 . ?
O15 H15B 0.8591 . ?
O11 C41 1.374(6) . ?
O3 C15 1.312(10) . ?
O4 C14 1.347(9) . ?
O14 H14A 0.8490 . ?
O14 H14B 0.8505 . ?
O6 C23 1.289(10) . ?
O16 C47 1.473(14) . ?
N4 N3 1.422(7) . ?
N4 C24 1.296(11) . ?
N6 N5 1.429(8) . ?
N6 C39 1.279(11) . ?
N3 C23 1.290(11) . ?
O17 H17A 0.8866 . ?
O17 H17B 0.8888 . ?
N5 C38 1.307(11) . ?
O2 C8 1.250(12) . ?
N2 N1 1.414(9) . ?
N2 C9 1.267(13) . ?
C22 H22 1.0000 . ?
C22 C21 1.510(10) . ?
C22 C23 1.529(9) . ?
C38 C37 1.528(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.473(7) . ?
N1 C8 1.342(14) . ?
C15 C10 1.393(11) . ?
C15 C14 1.439(11) . ?
O23 H23A 0.8509 . ?
O23 H23B 0.8500 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C26 C27 1.3900 . ?
C25 C30 1.3900 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
O21 H21 0.8400 . ?
O21 C48 1.446(16) . ?
O1 H1 0.8204 . ?
O1 C7 1.408(14) . ?
C10 C9 1.437(11) . ?
C10 C11 1.392(14) . ?
C21 C20 1.3900 . ?
C21 C16 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C14 C13 1.370(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.483(9) . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.413(12) . ?
C12 C11 1.361(13) . ?
C37 H37 1.0000 . ?
C37 C36 1.513(11) . ?
C6 C5 1.3900 . ?
C6 C1 1.3900 . ?
C6 C7 1.519(15) . ?
C5 H5A 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1A 0.9500 . ?
O19 N7 1.224(11) . ?
C13 H13 0.9500 . ?
C36 C35 1.3900 . ?
C36 C31 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C8 C7 1.521(12) . ?
N7 O18 1.212(10) . ?
N7 O20 1.230(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C11 H11 0.9500 . ?
C7 H7 1.0000 . ?
O22 H22A 0.8197 . ?
O22 C49 1.47(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 O13 1.28(2) . ?
O25 H25A 0.8100 . ?
O25 H25B 0.8022 . ?
O24 H24A 0.8495 . ?
O24 H24B 0.8494 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O26 H26A 0.8493 . ?
O26 H26B 0.8499 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy1 Dy2 Dy3 145.861(19) . . ?
O7 Dy2 Dy3 38.28(13) . . ?
O7 Dy2 Dy1 175.51(13) . . ?
O7 Dy2 O12 141.73(19) . . ?
O7 Dy2 O15 81.1(2) . . ?
O7 Dy2 O11 71.80(18) . . ?
O7 Dy2 O3 141.6(2) . . ?
O7 Dy2 O4 77.68(19) . . ?
O7 Dy2 O6 133.08(19) . . ?
O7 Dy2 N4 76.17(18) . . ?
O12 Dy2 Dy3 105.84(13) . . ?
O12 Dy2 Dy1 41.38(13) . . ?
O12 Dy2 O15 84.4(2) . . ?
O12 Dy2 O11 70.51(17) . . ?
O12 Dy2 O3 69.6(2) . . ?
O12 Dy2 O4 113.9(2) . . ?
O12 Dy2 O6 72.20(19) . . ?
O12 Dy2 N4 137.80(19) . . ?
O15 Dy2 Dy3 86.43(13) . . ?
O15 Dy2 Dy1 96.82(13) . . ?
O15 Dy2 O3 133.32(18) . . ?
O11 Dy2 Dy3 35.87(12) . . ?
O11 Dy2 Dy1 111.72(12) . . ?
O11 Dy2 O15 77.2(2) . . ?
O11 Dy2 O3 124.8(2) . . ?
O11 Dy2 O6 131.89(19) . . ?
O11 Dy2 N4 145.56(19) . . ?
O3 Dy2 Dy3 136.91(14) . . ?
O3 Dy2 Dy1 38.92(14) . . ?
O4 Dy2 Dy3 78.32(11) . . ?
O4 Dy2 Dy1 104.18(12) . . ?
O4 Dy2 O15 158.67(19) . . ?
O4 Dy2 O11 98.08(19) . . ?
O4 Dy2 O3 66.42(17) . . ?
O4 Dy2 O6 124.55(17) . . ?
O4 Dy2 N4 87.0(2) . . ?
O6 Dy2 Dy3 156.37(13) . . ?
O6 Dy2 Dy1 42.53(13) . . ?
O6 Dy2 O15 69.94(18) . . ?
O6 Dy2 O3 65.53(18) . . ?
O6 Dy2 N4 65.9(2) . . ?
N4 Dy2 Dy3 114.38(13) . . ?
N4 Dy2 Dy1 99.76(13) . . ?
N4 Dy2 O15 85.8(2) . . ?
N4 Dy2 O3 88.5(2) . . ?
O7 Dy3 Dy2 35.75(12) . . ?
O7 Dy3 O10 115.86(19) . 7_556 ?
O7 Dy3 O16 76.21(19) . . ?
O7 Dy3 N6 129.8(2) . . ?
O8 Dy3 Dy2 101.92(11) . . ?
O8 Dy3 O7 66.23(16) . . ?
O8 Dy3 O9 88.1(2) . 7_556 ?
O8 Dy3 O10 70.30(18) . 7_556 ?
O8 Dy3 O10 76.46(17) . . ?
O8 Dy3 O11 134.50(18) . . ?
O8 Dy3 O16 75.0(2) . . ?
O8 Dy3 N6 128.6(2) . . ?
O8 Dy3 O17 142.3(2) . . ?
O9 Dy3 Dy2 69.68(12) 7_556 . ?
O9 Dy3 O7 71.71(19) 7_556 . ?
O9 Dy3 O10 61.91(16) 7_556 7_556 ?
O9 Dy3 O16 147.6(2) 7_556 . ?
O9 Dy3 N6 141.2(2) 7_556 . ?
O9 Dy3 O17 70.9(2) 7_556 . ?
O10 Dy3 Dy2 130.99(11) 7_556 . ?
O10 Dy3 Dy2 165.42(15) . . ?
O10 Dy3 O7 139.19(18) . . ?
O10 Dy3 O9 124.37(18) . 7_556 ?
O10 Dy3 O10 62.5(2) . 7_556 ?
O10 Dy3 O16 78.8(2) . . ?
O10 Dy3 N6 64.27(18) . . ?
O10 Dy3 O17 89.7(2) . . ?
O11 Dy3 Dy2 36.66(13) . . ?
O11 Dy3 O7 70.13(19) . . ?
O11 Dy3 O9 90.20(19) . 7_556 ?
O11 Dy3 O10 137.36(19) . . ?
O11 Dy3 O10 144.37(19) . 7_556 ?
O11 Dy3 O16 82.9(2) . . ?
O11 Dy3 N6 73.13(18) . . ?
O11 Dy3 O17 78.2(2) . . ?
O16 Dy3 Dy2 86.78(13) . . ?
O16 Dy3 O10 132.58(18) . 7_556 ?
O16 Dy3 N6 66.3(2) . . ?
N6 Dy3 Dy2 108.01(13) . . ?
N6 Dy3 O10 114.0(2) . 7_556 ?
O17 Dy3 Dy2 99.60(14) . . ?
O17 Dy3 O7 130.1(2) . . ?
O17 Dy3 O10 72.2(2) . 7_556 ?
O17 Dy3 O16 137.1(3) . . ?
O17 Dy3 N6 71.4(3) . . ?
O12 Dy1 Dy2 39.78(13) . . ?
O12 Dy1 O5 135.23(19) . . ?
O12 Dy1 O6 70.45(18) . . ?
O12 Dy1 N2 131.0(2) . . ?
O12 Dy1 O13 74.6(2) . . ?
O5 Dy1 Dy2 101.55(12) . . ?
O5 Dy1 N2 77.5(2) . . ?
O3 Dy1 Dy2 42.85(13) . . ?
O3 Dy1 O12 71.5(2) . . ?
O3 Dy1 O5 93.8(2) . . ?
O3 Dy1 O14 143.30(19) . . ?
O3 Dy1 O6 68.0(2) . . ?
O3 Dy1 O2 136.3(2) . . ?
O3 Dy1 N2 71.0(2) . . ?
O3 Dy1 O13 95.3(4) . . ?
O14 Dy1 Dy2 101.00(12) . . ?
O14 Dy1 O12 82.1(2) . . ?
O14 Dy1 O5 87.2(2) . . ?
O14 Dy1 O6 79.5(2) . . ?
O14 Dy1 O2 79.0(2) . . ?
O14 Dy1 N2 144.01(18) . . ?
O14 Dy1 O13 101.8(4) . . ?
O6 Dy1 Dy2 41.96(11) . . ?
O6 Dy1 O5 64.88(16) . . ?
O6 Dy1 N2 120.8(2) . . ?
O2 Dy1 Dy2 174.6(2) . . ?
O2 Dy1 O12 145.0(3) . . ?
O2 Dy1 O5 73.0(3) . . ?
O2 Dy1 O6 133.2(2) . . ?
O2 Dy1 N2 65.5(2) . . ?
O2 Dy1 O13 80.8(3) . . ?
N2 Dy1 Dy2 113.82(15) . . ?
O13 Dy1 Dy2 104.5(2) . . ?
O13 Dy1 O5 150.1(2) . . ?
O13 Dy1 O6 144.5(2) . . ?
O13 Dy1 N2 78.7(3) . . ?
Dy2 O7 Dy3 106.0(2) . . ?
C30 O7 Dy2 133.1(3) . . ?
C30 O7 Dy3 117.1(3) . . ?
C29 O8 Dy3 120.2(3) . . ?
Dy2 O12 Dy1 98.8(2) . . ?
C42 O12 Dy2 116.1(3) . . ?
C42 O12 Dy1 144.3(4) . . ?
C37 O9 Dy3 127.5(4) . 7_556 ?
Dy1 O5 H5 128.8 . . ?
C22 O5 Dy1 121.7(4) . . ?
C22 O5 H5 109.5 . . ?
Dy3 O10 Dy3 117.1(2) . 7_556 ?
C38 O10 Dy3 121.7(4) . . ?
C38 O10 Dy3 116.1(4) . 7_556 ?
Dy2 O15 H15A 109.6 . . ?
Dy2 O15 H15B 109.8 . . ?
H15A O15 H15B 103.8 . . ?
Dy3 O11 Dy2 107.5(2) . . ?
C41 O11 Dy2 113.4(3) . . ?
C41 O11 Dy3 138.8(4) . . ?
Dy1 O3 Dy2 98.2(2) . . ?
C15 O3 Dy2 119.0(4) . . ?
C15 O3 Dy1 140.9(5) . . ?
C14 O4 Dy2 122.8(5) . . ?
Dy1 O14 H14A 109.7 . . ?
Dy1 O14 H14B 122.3 . . ?
H14A O14 H14B 104.5 . . ?
Dy2 O6 Dy1 95.5(2) . . ?
C23 O6 Dy2 114.5(5) . . ?
C23 O6 Dy1 116.5(4) . . ?
C47 O16 Dy3 128.6(6) . . ?
N3 N4 Dy2 116.2(4) . . ?
C24 N4 Dy2 130.6(5) . . ?
C24 N4 N3 112.5(6) . . ?
N5 N6 Dy3 115.1(5) . . ?
C39 N6 Dy3 132.9(5) . . ?
C39 N6 N5 111.9(7) . . ?
C23 N3 N4 111.3(6) . . ?
Dy3 O17 H17A 111.0 . . ?
Dy3 O17 H17B 111.4 . . ?
H17A O17 H17B 102.8 . . ?
C38 N5 N6 113.5(7) . . ?
C8 O2 Dy1 122.6(6) . . ?
N1 N2 Dy1 112.5(6) . . ?
C9 N2 Dy1 131.4(5) . . ?
C9 N2 N1 116.1(7) . . ?
O5 C22 H22 109.8 . . ?
O5 C22 C21 111.5(7) . . ?
O5 C22 C23 103.9(6) . . ?
C21 C22 H22 109.8 . . ?
C21 C22 C23 111.8(6) . . ?
C23 C22 H22 109.8 . . ?
O10 C38 N5 124.6(6) . . ?
O10 C38 C37 118.8(7) . . ?
N5 C38 C37 116.5(7) . . ?
N4 C24 H24 117.7 . . ?
N4 C24 C25 124.6(7) . . ?
C25 C24 H24 117.7 . . ?
C8 N1 N2 116.4(8) . . ?
O3 C15 C10 125.2(7) . . ?
O3 C15 C14 116.1(7) . . ?
C10 C15 C14 118.7(8) . . ?
H23A O23 H23B 104.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C25 C24 114.3(4) . . ?
C30 C25 C24 125.3(4) . . ?
C30 C25 C26 120.0 . . ?
O7 C30 C25 125.0(3) . . ?
O7 C30 C29 114.9(3) . . ?
C29 C30 C25 120.0 . . ?
O8 C29 C30 117.1(3) . . ?
O8 C29 C28 122.9(3) . . ?
C30 C29 C28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C48 O21 H21 109.5 . . ?
C7 O1 H1 109.7 . . ?
C15 C10 C9 121.6(8) . . ?
C11 C10 C15 119.9(7) . . ?
C11 C10 C9 118.5(8) . . ?
C20 C21 C22 121.5(5) . . ?
C20 C21 C16 120.0 . . ?
C16 C21 C22 118.4(5) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C21 C16 H16 120.0 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 H16 120.0 . . ?
O4 C14 C15 115.4(7) . . ?
O4 C14 C13 124.8(7) . . ?
C13 C14 C15 119.8(7) . . ?
N6 C39 H39 117.7 . . ?
N6 C39 C40 124.7(8) . . ?
C40 C39 H39 117.7 . . ?
C41 C40 C39 125.9(5) . . ?
C41 C40 C45 120.0 . . ?
C45 C40 C39 113.8(5) . . ?
O11 C41 C40 122.7(4) . . ?
O11 C41 C42 117.3(4) . . ?
C40 C41 C42 120.0 . . ?
O12 C42 C41 119.6(4) . . ?
O12 C42 C43 120.3(4) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
N2 C9 C10 127.3(8) . . ?
N2 C9 H9 116.3 . . ?
C10 C9 H9 116.3 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(9) . . ?
O6 C23 N3 127.6(6) . . ?
O6 C23 C22 114.5(7) . . ?
N3 C23 C22 117.8(7) . . ?
O9 C37 C38 104.7(6) . . ?
O9 C37 H37 109.1 . . ?
O9 C37 C36 112.2(7) . . ?
C38 C37 H37 109.1 . . ?
C36 C37 C38 112.5(7) . . ?
C36 C37 H37 109.1 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 120.2(7) . . ?
C1 C6 C7 119.8(7) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C6 C1 H1A 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C14 C13 C12 120.6(8) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 C31 120.0 . . ?
C31 C36 C37 119.8(6) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C36 C31 H31 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 H31 120.0 . . ?
O2 C8 N1 122.9(8) . . ?
O2 C8 C7 119.9(10) . . ?
N1 C8 C7 117.2(9) . . ?
O19 N7 O20 110.2(13) . . ?
O18 N7 O19 126.8(14) . . ?
O18 N7 O20 123.0(14) . . ?
O16 C47 H47A 109.5 . . ?
O16 C47 H47B 109.5 . . ?
O16 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(8) . . ?
C12 C11 H11 119.1 . . ?
O1 C7 C6 112.0(9) . . ?
O1 C7 C8 108.5(9) . . ?
O1 C7 H7 109.3 . . ?
C6 C7 C8 108.5(9) . . ?
C6 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
C49 O22 H22A 102.3 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O13 C46 H46A 109.5 . . ?
O13 C46 H46B 109.5 . . ?
O13 C46 H46C 109.5 . . ?
C46 O13 Dy1 139.1(12) . . ?
H25A O25 H25B 113.1 . . ?
H24A O24 H24B 104.7 . . ?
O22 C49 H49A 109.5 . . ?
O22 C49 H49B 109.5 . . ?
O22 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H26A O26 H26B 104.5 . . ?
O21 C48 H48A 109.5 . . ?
O21 C48 H48B 109.5 . . ?
O21 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy2 O7 C30 C25 10.7(8) . . . . ?
Dy2 O7 C30 C29 -165.9(4) . . . . ?
Dy2 O12 C42 C41 -9.3(8) . . . . ?
Dy2 O12 C42 C43 168.2(4) . . . . ?
Dy2 O11 C41 C40 -166.5(4) . . . . ?
Dy2 O11 C41 C42 16.3(7) . . . . ?
Dy2 O3 C15 C10 -177.1(7) . . . . ?
Dy2 O3 C15 C14 0.7(10) . . . . ?
Dy2 O4 C14 C15 -6.0(10) . . . . ?
Dy2 O4 C14 C13 174.8(7) . . . . ?
Dy2 O6 C23 N3 -18.6(11) . . . . ?
Dy2 O6 C23 C22 160.4(5) . . . . ?
Dy2 N4 N3 C23 14.7(8) . . . . ?
Dy2 N4 C24 C25 -12.1(12) . . . . ?
Dy3 O7 C30 C25 164.9(3) . . . . ?
Dy3 O7 C30 C29 -11.6(5) . . . . ?
Dy3 O8 C29 C30 21.0(6) . . . . ?
Dy3 O8 C29 C28 -160.9(3) . . . . ?
Dy3 O9 C37 C38 -10.4(9) 7_556 . . . ?
Dy3 O9 C37 C36 -132.7(5) 7_556 . . . ?
Dy3 O10 C38 N5 7.0(13) . . . . ?
Dy3 O10 C38 N5 -146.9(8) 7_556 . . . ?
Dy3 O10 C38 C37 36.9(10) 7_556 . . . ?
Dy3 O10 C38 C37 -169.1(6) . . . . ?
Dy3 O11 C41 C40 6.8(10) . . . . ?
Dy3 O11 C41 C42 -170.4(5) . . . . ?
Dy3 N6 N5 C38 -7.0(11) . . . . ?
Dy3 N6 C39 C40 -0.2(18) . . . . ?
Dy1 O12 C42 C41 -176.6(6) . . . . ?
Dy1 O12 C42 C43 0.9(12) . . . . ?
Dy1 O5 C22 C21 -101.9(6) . . . . ?
Dy1 O5 C22 C23 18.6(9) . . . . ?
Dy1 O3 C15 C10 22.5(15) . . . . ?
Dy1 O3 C15 C14 -159.7(6) . . . . ?
Dy1 O6 C23 N3 -128.8(8) . . . . ?
Dy1 O6 C23 C22 50.2(8) . . . . ?
Dy1 O2 C8 N1 -3.1(16) . . . . ?
Dy1 O2 C8 C7 176.7(8) . . . . ?
Dy1 N2 N1 C8 -0.5(11) . . . . ?
Dy1 N2 C9 C10 1.0(17) . . . . ?
O7 C30 C29 O8 -5.1(6) . . . . ?
O7 C30 C29 C28 176.7(5) . . . . ?
O8 C29 C28 C27 -178.1(6) . . . . ?
O12 C42 C43 C44 -177.5(8) . . . . ?
O9 C37 C36 C35 -141.5(5) . . . . ?
O9 C37 C36 C31 35.6(8) . . . . ?
O5 C22 C21 C20 -16.0(8) . . . . ?
O5 C22 C21 C16 168.8(5) . . . . ?
O5 C22 C23 O6 -43.3(9) . . . . ?
O5 C22 C23 N3 135.8(8) . . . . ?
O10 C38 C37 O9 -18.9(11) . . . . ?
O10 C38 C37 C36 103.2(9) . . . . ?
O11 C41 C42 O12 -5.2(8) . . . . ?
O11 C41 C42 C43 177.3(7) . . . . ?
O3 C15 C10 C9 -5.0(15) . . . . ?
O3 C15 C10 C11 176.1(9) . . . . ?
O3 C15 C14 O4 3.2(12) . . . . ?
O3 C15 C14 C13 -177.5(9) . . . . ?
O4 C14 C13 C12 179.0(9) . . . . ?
N4 N3 C23 O6 2.6(12) . . . . ?
N4 N3 C23 C22 -176.3(7) . . . . ?
N4 C24 C25 C26 177.5(7) . . . . ?
N4 C24 C25 C30 -9.9(11) . . . . ?
N6 N5 C38 O10 0.6(14) . . . . ?
N6 N5 C38 C37 176.8(8) . . . . ?
N6 C39 C40 C41 -11.8(17) . . . . ?
N6 C39 C40 C45 174.1(10) . . . . ?
N3 N4 C24 C25 177.2(7) . . . . ?
N5 N6 C39 C40 179.1(10) . . . . ?
N5 C38 C37 O9 164.6(8) . . . . ?
N5 C38 C37 C36 -73.2(10) . . . . ?
O2 C8 C7 O1 176.6(11) . . . . ?
O2 C8 C7 C6 -61.5(14) . . . . ?
N2 N1 C8 O2 2.3(17) . . . . ?
N2 N1 C8 C7 -177.5(10) . . . . ?
C22 C21 C20 C19 -175.1(7) . . . . ?
C22 C21 C16 C17 175.3(6) . . . . ?
C38 C37 C36 C35 100.7(7) . . . . ?
C38 C37 C36 C31 -82.2(7) . . . . ?
C24 N4 N3 C23 -173.2(7) . . . . ?
C24 C25 C30 O7 11.3(7) . . . . ?
C24 C25 C30 C29 -172.3(7) . . . . ?
N1 N2 C9 C10 -176.4(10) . . . . ?
N1 C8 C7 O1 -3.6(16) . . . . ?
N1 C8 C7 C6 118.3(11) . . . . ?
C15 C10 C9 N2 -4.7(18) . . . . ?
C15 C10 C11 C12 2.8(16) . . . . ?
C15 C14 C13 C12 -0.2(15) . . . . ?
C26 C25 C30 O7 -176.4(6) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C30 C29 O8 178.2(5) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C27 C26 C25 C24 173.1(6) . . . . ?
C27 C26 C25 C30 0.0 . . . . ?
C10 C15 C14 O4 -178.8(8) . . . . ?
C10 C15 C14 C13 0.4(14) . . . . ?
C21 C22 C23 O6 77.1(9) . . . . ?
C21 C22 C23 N3 -103.8(9) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C14 C15 C10 C9 177.2(9) . . . . ?
C14 C15 C10 C11 -1.7(14) . . . . ?
C39 N6 N5 C38 173.5(10) . . . . ?
C39 C40 C41 O11 9.1(10) . . . . ?
C39 C40 C41 C42 -173.8(10) . . . . ?
C39 C40 C45 C44 174.5(9) . . . . ?
C40 C41 C42 O12 177.5(7) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C45 C40 C41 O11 -177.1(8) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C9 N2 N1 C8 177.4(10) . . . . ?
C9 C10 C11 C12 -176.1(11) . . . . ?
C23 C22 C21 C20 -131.8(6) . . . . ?
C23 C22 C21 C16 53.0(8) . . . . ?
C37 C36 C35 C34 177.1(6) . . . . ?
C37 C36 C31 C32 -177.1(6) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C6 C7 O1 42.6(10) . . . . ?
C5 C6 C7 C8 -77.2(9) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C6 C7 O1 -137.6(7) . . . . ?
C1 C6 C7 C8 102.6(9) . . . . ?
C13 C12 C11 C10 -2.5(17) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C36 C31 C32 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 C36 0.0 . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C11 C10 C9 N2 174.2(11) . . . . ?
C11 C12 C13 C14 1.2(16) . . . . ?
C7 C6 C5 C4 179.8(7) . . . . ?
C7 C6 C1 C2 -179.8(7) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 3 4.719

_platon_squeeze_details          
;
TITL 20211020-lfp-lyl-P 41 21 2    R = 0.06
CELL   14.4146   14.4146   71.4632     90.00     90.00     90.00
SPGR P41212
# Solvent Accessible Volume =      4405
# Electrons Found in S.A.V. =       928
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.977 0.661 0.035 !       2.39 eA-3
Q102 0.642 0.672 0.905 !       2.32 eA-3
C103 0.452 0.508 0.220 !       2.26 eA-3
C104 0.542 0.215 0.191 !       2.23 eA-3
Q105 0.922 0.193 0.304 !       2.10 eA-3
C106 0.751 0.807 0.083 !       2.08 eA-3
Q107 0.433 0.307 0.445 !       2.07 eA-3
Q108 0.184 0.916 0.695 !       2.07 eA-3
C109 0.590 0.722 0.900 !       2.02 eA-3
C110 0.437 0.803 0.704 !       2.00 eA-3
C111 0.224 0.878 0.496 !       1.76 eA-3
Q112 0.550 0.382 0.277 !       1.63 eA-3
C113 0.614 0.863 0.995 !       1.60 eA-3
Q114 0.406 0.353 0.253 !       1.56 eA-3
C115 0.611 0.886 0.012 !       1.33 eA-3
Q116 0.484 0.704 0.826 !       1.32 eA-3
C117 0.892 0.614 0.989 !       1.30 eA-3
C118 0.311 0.138 0.451 !       1.28 eA-3
C119 0.911 0.348 0.287 !       1.26 eA-3
Q120 0.407 0.669 0.121 !       1.25 eA-3
C121 0.673 0.858 0.078 !       1.25 eA-3
C122 0.440 0.223 0.465 !       1.24 eA-3
C123 0.919 0.586 0.992 !       1.20 eA-3
Q124 0.407 0.377 0.452 !       1.19 eA-3
C125 0.612 0.213 0.184 !       1.19 eA-3
Q126 0.249 0.513 0.374 !       1.14 eA-3
C127 0.172 0.609 0.669 !       1.14 eA-3
C128 0.923 0.151 0.319 !       1.12 eA-3
C129 0.582 0.353 0.230 !       1.10 eA-3
C130 0.082 0.146 0.520 !       1.10 eA-3
Q131 0.418 0.356 0.618 !       1.09 eA-3
C132 0.471 0.538 0.719 !       1.08 eA-3
C133 0.246 0.887 0.699 !       1.03 eA-3
Q134 0.744 0.094 0.262 !       1.01 eA-3
Q135 0.080 0.841 0.484 !       1.01 eA-3
C136 0.854 0.887 0.984 !       1.00 eA-3
Q137 0.692 0.135 0.273 !       1.00 eA-3
C138 0.308 0.850 0.686 !       1.00 eA-3
C139 0.060 0.045 0.001 !       0.99 eA-3
Q140 0.242 0.382 0.415 !       0.97 eA-3
Q141 0.140 0.997 0.059 !       0.97 eA-3
Q142 0.726 0.188 0.977 !       0.95 eA-3
Q143 0.110 0.528 0.531 !       0.95 eA-3
C144 0.808 0.685 0.935 !       0.94 eA-3
Q145 0.301 0.825 0.746 !       0.91 eA-3
C146 0.794 0.307 0.196 !       0.89 eA-3
Q147 0.581 0.420 0.212 !       0.88 eA-3
Q148 0.255 0.200 0.495 !       0.86 eA-3
Q149 0.496 0.515 0.472 !       0.85 eA-3
C150 0.930 0.406 0.277 !       0.85 eA-3
Q151 0.424 0.704 0.688 !       0.82 eA-3
C152 0.887 0.891-0.001 !       0.79 eA-3
Q153 0.487 0.694 0.683 !       0.79 eA-3
C154 0.010 0.999 0.501 !       0.79 eA-3
Q155 0.443 0.193 0.222 !       0.79 eA-3
C156 0.390 0.890 0.728 !       0.78 eA-3
Q157 0.736 0.360 0.195 !       0.78 eA-3
C158 0.666 0.149 0.207 !       0.77 eA-3
Q159 0.290 0.576 0.812 !       0.76 eA-3
C160 0.901 0.555 0.990 !       0.75 eA-3
C161 0.140 0.668 0.684 !       0.75 eA-3
C162 0.423 0.680 0.743 !       0.74 eA-3
C163 0.253 0.169 0.429 !       0.74 eA-3
C164 0.568 0.939 0.981 !       0.74 eA-3
Q165 0.175 0.449 0.784 !       0.74 eA-3
C166 0.704 1.002 0.003 !       0.73 eA-3
Q167 0.544 0.511 0.610 !       0.73 eA-3
C168 0.765 0.815 0.019 !       0.71 eA-3
C169 0.737 0.390 0.248 !       0.71 eA-3
Q170 0.127 0.834 0.706 !       0.71 eA-3
Q171 0.629 0.440 0.578 !       0.71 eA-3
Q172 0.539 0.841 0.976 !       0.71 eA-3
C173 0.750 0.860 0.969 !       0.70 eA-3
C174 0.860 0.846-0.001 !       0.70 eA-3
C175 0.672 0.826 0.970 !       0.70 eA-3
Q176 0.108 0.021 0.871 !       0.69 eA-3
Q177 0.923 0.887 0.508 !       0.69 eA-3
Q178 0.203 1.000 0.643 !       0.69 eA-3
C179 0.279 0.992 0.586 !       0.68 eA-3
Q180 0.067 0.533 0.523 !       0.68 eA-3
C181 0.309 0.575 0.764 !       0.68 eA-3
Q182 0.772 0.905 0.035 !       0.67 eA-3
C183 0.531 0.512 0.742 !       0.67 eA-3
Q184 0.203 0.364 0.768 !       0.66 eA-3
Q185 0.748 0.700 0.262 !       0.66 eA-3
Q186 0.363 0.181 0.602 !       0.66 eA-3
C187 0.780 0.728 0.952 !       0.66 eA-3
Q188 0.099 0.862 0.419 !       0.66 eA-3
Q189 0.798 0.339 0.242 !       0.66 eA-3
C190 0.638 0.919 0.993 !       0.64 eA-3
Q191 0.738 0.676 0.117 !       0.64 eA-3
Q192 0.576 0.842 0.890 !       0.62 eA-3
Q193 0.281 0.019 0.721 !       0.62 eA-3
Q194 0.566 0.960 0.016 !       0.62 eA-3
C195 0.253 0.517 0.750 !       0.61 eA-3
Q196 0.391 0.369 0.375 !       0.60 eA-3
C197 0.775 0.669 0.949 !       0.60 eA-3
C198 0.703 0.345 0.263 !       0.60 eA-3
C199 0.761 0.878 0.020 !       0.60 eA-3
;
_platon_squeeze_special_details  
;
A solvent mask was calculated and 929 electrons were 
found in a volume of 4379Å³ in 1 void per unit cell. 
This is consistent with the presence of 
9[CH4O], 7[H2O] per Asymmetric Unit 
which account for 928 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.255 -0.223 -0.004 4379 929 ' '

_platon_squeeze_void_probe_radius 1.20

_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
;
