# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_L-Y14
_database_code_depnum_ccdc_archive 'CCDC 2094449'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui University
China
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H112 N16 O84 Y14, 6(Cl O4)'
_chemical_formula_sum            'C80 H294 Cl10 N16 O179 Y14'
_chemical_formula_weight         5944.53
_chemical_absolute_configuration ?
_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'
H H 0.0000 0.0000 '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'
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'
Y Y -0.2670 2.0244 '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           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   30.983(4)
_cell_length_b                   30.983(4)
_cell_length_c                   31.523(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30259(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21221
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.41
_cell_measurement_theta_min      4.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.065
_exptl_absorpt_correction_T_max  0.5205
_exptl_absorpt_correction_T_min  0.1874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12136
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            61086
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.536
_diffrn_reflns_theta_min         4.001
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                9300
_reflns_number_total             13991
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 3212 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.138(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         13991
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.007
_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)+(0.1152P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1943
_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
2. Restrained distances
 C10-C9 = O6-C9 = N2-C9 = C14-C15 = N3-C14 = O9-C14
 1.5 with sigma of 0.02
 O5-C6
 1.2 with sigma of 0.02
 C8-C7
 1.5 with sigma of 0.02
 O5-O4
 2.2 with sigma of 0.02
3. Restrained planarity
 O4, O5, C6, C7
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim O6 \\sim N2 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10:
within 1.7A with sigma of 0.0004 and sigma for terminal atoms of 0.0008
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1W)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O3W) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O8) \\sim Ueq,
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq,
Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O18) \\sim Ueq,
Uanis(O19) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O19(0.5) O20(0.5) O21(0.5)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C12(H12), C17(H17)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_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
Y1 Y 0.54284(3) 0.54416(3) 0.06032(4) 0.0454(3) Uani 1 1 d . U . . .
Y2 Y 0.55795(3) 0.64440(3) 0.00799(4) 0.0481(3) Uani 1 1 d . U . . .
Y3 Y 0.55089(4) 0.46416(3) 0.13951(4) 0.0521(3) Uani 1 1 d . U . . .
Y4 Y 0.77257(4) 0.77257(4) 0.000000 0.0869(8) Uani 1 2 d S TU P . .
O1 O 0.4687(3) 0.6085(3) 0.1223(3) 0.058(2) Uani 1 1 d . U . . .
O1W O 0.5951(3) 0.6852(3) 0.0617(3) 0.053(2) Uani 1 1 d . U . . .
O2 O 0.5236(3) 0.6154(3) 0.0773(3) 0.058(2) Uani 1 1 d . U . . .
O2W O 0.5857(4) 0.5043(3) 0.1953(4) 0.071(3) Uani 1 1 d . U . . .
O3 O 0.5049(3) 0.6929(3) 0.0242(4) 0.065(2) Uani 1 1 d . U . . .
O3W O 0.8036(4) 0.7031(4) -0.0131(4) 0.080(3) Uani 1 1 d . U . . .
O4 O 0.4581(5) 0.4662(6) 0.3124(6) 0.123(2) Uani 1 1 d D U . . .
O4W O 0.7851(6) 0.8401(6) 0.0343(6) 0.134(7) Uani 1 1 d . U . . .
O5 O 0.5240(5) 0.4382(5) 0.3186(6) 0.124(2) Uani 1 1 d D U . . .
O5W O 0.7609(7) 0.8207(6) -0.0576(6) 0.133(6) Uani 1 1 d . U . . .
O6 O 0.5363(6) 0.4328(5) 0.2026(6) 0.122(2) Uani 1 1 d D U . . .
O8 O 0.6583(3) 0.5233(3) 0.0553(4) 0.059(2) Uani 1 1 d . U . . .
O9 O 0.6127(3) 0.4284(3) 0.1354(4) 0.068(2) Uani 1 1 d D U . . .
O10 O 0.7282(3) 0.7401(3) -0.0469(3) 0.061(2) Uani 1 1 d . U . . .
O11 O 0.7307(3) 0.6677(3) -0.0475(4) 0.064(2) Uani 1 1 d . U . . .
O12 O 0.6034(3) 0.6904(3) -0.0260(3) 0.0533(19) Uani 1 1 d . U . . .
O13 O 0.5181(2) 0.5793(2) -0.0012(3) 0.047(2) Uani 1 1 d . U . . .
O14 O 0.5989(3) 0.5922(3) 0.0418(3) 0.048(2) Uani 1 1 d . U . . .
O15 O 0.6015(3) 0.5141(3) 0.0987(3) 0.055(2) Uani 1 1 d . U . . .
O16 O 0.4752(3) 0.4658(2) 0.1326(3) 0.046(2) Uani 1 1 d . U . . .
O17 O 0.5312(3) 0.4700(2) 0.0663(3) 0.046(2) Uani 1 1 d . U . . .
N1 N 0.4614(4) 0.6962(4) 0.0812(5) 0.064(2) Uani 1 1 d . U . . .
N2 N 0.5188(7) 0.3878(7) 0.2612(7) 0.122(2) Uani 1 1 d D U . . .
N3 N 0.6823(4) 0.4525(4) 0.1170(5) 0.070(2) Uani 1 1 d D U . . .
N4 N 0.6434(4) 0.7368(4) -0.0647(4) 0.060(2) Uani 1 1 d . U . . .
C1 C 0.4952(5) 0.6308(4) 0.1049(5) 0.057(2) Uani 1 1 d . U . . .
C2 C 0.4924(5) 0.6788(4) 0.1092(5) 0.062(2) Uani 1 1 d . U . . .
H2 H 0.520681 0.691209 0.102260 0.074 Uiso 1 1 calc R . . . .
C3 C 0.4816(6) 0.6902(5) 0.1534(6) 0.074(4) Uani 1 1 d . U . . .
H3A H 0.490402 0.719403 0.158997 0.111 Uiso 1 1 calc GR . . . .
H3B H 0.496266 0.671051 0.172472 0.111 Uiso 1 1 calc GR . . . .
H3C H 0.450972 0.687727 0.157546 0.111 Uiso 1 1 calc GR . . . .
C4 C 0.4697(5) 0.7020(5) 0.0381(6) 0.064(2) Uani 1 1 d . U . . .
C5 C 0.4361(5) 0.7228(5) 0.0121(6) 0.070(4) Uani 1 1 d . U . . .
H5A H 0.446164 0.750569 0.002830 0.105 Uiso 1 1 calc GR . . . .
H5B H 0.410380 0.726321 0.028680 0.105 Uiso 1 1 calc GR . . . .
H5C H 0.430015 0.705097 -0.012132 0.105 Uiso 1 1 calc GR . . . .
C6 C 0.4880(8) 0.4405(8) 0.3025(8) 0.123(2) Uani 1 1 d D U . . .
C7 C 0.4795(9) 0.4115(8) 0.2668(9) 0.123(2) Uani 1 1 d D U . . .
H7 H 0.470623 0.426845 0.241026 0.147 Uiso 1 1 calc R . . . .
C8 C 0.4495(9) 0.3753(8) 0.2782(9) 0.123(2) Uani 1 1 d D U . . .
H8A H 0.463768 0.355885 0.297374 0.184 Uiso 1 1 calc GR . . . .
H8B H 0.441310 0.359970 0.252991 0.184 Uiso 1 1 calc GR . . . .
H8C H 0.424179 0.386845 0.291617 0.184 Uiso 1 1 calc GR . . . .
C9 C 0.5499(8) 0.3984(8) 0.2291(8) 0.122(2) Uani 1 1 d D U . . .
C10 C 0.5902(8) 0.3743(8) 0.2163(9) 0.122(2) Uani 1 1 d D U . . .
H10A H 0.587464 0.344510 0.224198 0.184 Uiso 1 1 calc GR . . . .
H10B H 0.614711 0.386690 0.230306 0.184 Uiso 1 1 calc GR . . . .
H10C H 0.593938 0.376385 0.186104 0.184 Uiso 1 1 calc GR . . . .
C11 C 0.6418(5) 0.5123(5) 0.0915(5) 0.059(2) Uani 1 1 d . U . . .
C12 C 0.6715(5) 0.4979(5) 0.1271(6) 0.066(2) Uani 1 1 d . U . . .
H12 H 0.656647 0.499605 0.154454 0.079 Uiso 1 1 calc R . . . .
C13 C 0.7118(5) 0.5234(5) 0.1281(6) 0.072(4) Uani 1 1 d . U . . .
H13A H 0.728645 0.515154 0.152348 0.108 Uiso 1 1 calc GR . . . .
H13B H 0.704863 0.553572 0.129964 0.108 Uiso 1 1 calc GR . . . .
H13C H 0.728056 0.518170 0.102708 0.108 Uiso 1 1 calc GR . . . .
C14 C 0.6538(5) 0.4177(5) 0.1222(6) 0.071(2) Uani 1 1 d D U . A 1
C15 C 0.6672(6) 0.3730(5) 0.1142(7) 0.088(4) Uani 1 1 d D U . . .
H15A H 0.644819 0.358163 0.098987 0.132 Uiso 1 1 calc GR . . A .
H15B H 0.672414 0.358661 0.140669 0.132 Uiso 1 1 calc GR . . A .
H15C H 0.693193 0.372927 0.097547 0.132 Uiso 1 1 calc GR . . A .
C16 C 0.7131(5) 0.7024(5) -0.0564(5) 0.060(2) Uani 1 1 d . U . . .
C17 C 0.6714(5) 0.7039(5) -0.0819(5) 0.062(2) Uani 1 1 d . U . . .
H17 H 0.656920 0.675963 -0.079290 0.074 Uiso 1 1 calc R . . . .
C18 C 0.6804(5) 0.7122(5) -0.1277(5) 0.065(3) Uani 1 1 d . U . . .
H18A H 0.687426 0.742141 -0.131657 0.098 Uiso 1 1 calc GR . . . .
H18B H 0.655346 0.705147 -0.144188 0.098 Uiso 1 1 calc GR . . . .
H18C H 0.704274 0.694711 -0.136742 0.098 Uiso 1 1 calc GR . . . .
C19 C 0.6108(5) 0.7278(5) -0.0375(5) 0.058(2) Uani 1 1 d . U . . .
C20 C 0.5846(5) 0.7628(5) -0.0236(6) 0.066(3) Uani 1 1 d . U . . .
H20A H 0.556094 0.759799 -0.035027 0.099 Uiso 1 1 calc GR . . . .
H20B H 0.596968 0.789559 -0.033086 0.099 Uiso 1 1 calc GR . . . .
H20C H 0.583197 0.762761 0.006867 0.099 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.61103(17) 0.62249(16) 0.16641(16) 0.0883(14) Uani 1 1 d . U . . .
O22 O 0.5959(6) 0.6644(5) 0.1529(5) 0.111(4) Uani 1 1 d . U . . .
O23 O 0.6316(4) 0.6075(5) 0.1283(4) 0.095(3) Uani 1 1 d . U . . .
O24 O 0.5716(5) 0.6042(5) 0.1759(4) 0.100(4) Uani 1 1 d . U . . .
O25 O 0.6401(6) 0.6337(6) 0.1987(5) 0.120(4) Uani 1 1 d . U . . .
Cl1 Cl 0.60308(10) 0.39692(10) 0.000000 0.0615(12) Uani 1 2 d S TU P . .
O18 O 0.6362(3) 0.3638(3) 0.000000 0.070(3) Uani 1 2 d S TU P . .
O19 O 0.6155(7) 0.4349(7) -0.0228(9) 0.067(3) Uani 0.5 1 d . U . . .
O20 O 0.6051(7) 0.4198(7) 0.0418(8) 0.068(3) Uani 0.5 1 d . U . . .
O21 O 0.5643(6) 0.3795(7) -0.0132(9) 0.067(3) Uani 0.5 1 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
Y1 Y1 3.8123(19) 10_554 ?
Y1 Y1 3.803(3) 15_444 ?
Y1 Y2 3.5475(15) . ?
Y1 Y3 3.5268(17) . ?
Y1 O2 2.349(9) . ?
Y1 O13 2.325(10) 15_444 ?
Y1 O13 2.352(10) . ?
Y1 O14 2.360(8) . ?
Y1 O15 2.374(10) . ?
Y1 O16 2.365(9) 10_554 ?
Y1 O17 2.332(8) . ?
Y1 O17 2.345(8) 10_554 ?
Y2 Y2 3.821(2) 15_444 ?
Y2 O1W 2.406(10) . ?
Y2 O2 2.590(10) . ?
Y2 O3 2.285(10) . ?
Y2 O8 2.306(11) 15_444 ?
Y2 O12 2.272(9) . ?
Y2 O13 2.381(7) . ?
Y2 O14 2.361(9) 15_444 ?
Y2 O14 2.315(9) . ?
Y3 Y3 3.857(2) 10_554 ?
Y3 O1 2.392(9) 10_554 ?
Y3 O2W 2.408(10) . ?
Y3 O6 2.259(17) . ?
Y3 O9 2.217(10) . ?
Y3 O15 2.553(9) . ?
Y3 O16 2.356(8) . ?
Y3 O16 2.327(8) 10_554 ?
Y3 O17 2.393(9) . ?
Y4 O3W 2.392(13) . ?
Y4 O3W 2.392(13) 15_444 ?
Y4 O4W 2.387(16) 15_444 ?
Y4 O4W 2.387(16) . ?
Y4 O5W 2.377(17) . ?
Y4 O5W 2.377(17) 15_444 ?
Y4 O10 2.255(10) . ?
Y4 O10 2.255(10) 15_444 ?
O1 C1 1.206(17) . ?
O2 C1 1.327(17) . ?
O3 C4 1.209(18) . ?
O4 C6 1.26(3) . ?
O5 C6 1.23(2) . ?
O6 C9 1.42(2) . ?
O8 C11 1.297(19) . ?
O9 C14 1.379(16) . ?
O10 C16 1.295(16) . ?
O11 C16 1.236(18) . ?
O12 C19 1.237(17) . ?
O15 C11 1.267(17) . ?
N1 C2 1.41(2) . ?
N1 C4 1.39(2) . ?
N2 C7 1.43(3) . ?
N2 C9 1.44(2) . ?
N3 C12 1.48(2) . ?
N3 C14 1.404(17) . ?
N4 C17 1.444(19) . ?
N4 C19 1.354(19) . ?
C1 C2 1.497(18) . ?
C2 H2 0.9800 . ?
C2 C3 1.48(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.47(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.47(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.50(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.51(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.52(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.48(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.469(18) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.52(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.49(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.42(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cl2 O22 1.445(18) . ?
Cl2 O23 1.437(14) . ?
Cl2 O24 1.380(13) . ?
Cl2 O25 1.404(16) . ?
Cl1 O18 1.451(14) . ?
Cl1 O19 1.43(2) . ?
Cl1 O19 1.43(2) 8_665 ?
Cl1 O20 1.50(2) . ?
Cl1 O20 1.50(2) 8_665 ?
Cl1 O21 1.38(2) . ?
Cl1 O21 1.38(2) 8_665 ?
O19 O20 1.76(3) 8_665 ?
O19 O21 1.14(3) 8_665 ?
O20 O21 1.13(3) 8_665 ?

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
Y1 Y1 Y1 89.985(1) 15_444 10_554 ?
Y2 Y1 Y1 136.08(4) . 10_554 ?
Y2 Y1 Y1 62.81(3) . 15_444 ?
Y3 Y1 Y1 62.92(3) . 10_554 ?
Y3 Y1 Y1 134.38(4) . 15_444 ?
Y3 Y1 Y2 159.24(4) . . ?
O2 Y1 Y1 119.9(2) . 10_554 ?
O2 Y1 Y1 103.9(3) . 15_444 ?
O2 Y1 Y2 46.9(2) . . ?
O2 Y1 Y3 121.2(3) . . ?
O2 Y1 O13 70.7(3) . . ?
O2 Y1 O14 69.5(3) . . ?
O2 Y1 O15 116.6(3) . . ?
O2 Y1 O16 81.0(3) . 10_554 ?
O13 Y1 Y1 35.4(2) . 15_444 ?
O13 Y1 Y1 35.8(2) 15_444 15_444 ?
O13 Y1 Y1 96.08(17) . 10_554 ?
O13 Y1 Y1 95.14(17) 15_444 10_554 ?
O13 Y1 Y2 41.76(18) . . ?
O13 Y1 Y2 82.3(2) 15_444 . ?
O13 Y1 Y3 106.8(2) 15_444 . ?
O13 Y1 Y3 158.76(18) . . ?
O13 Y1 O2 129.2(3) 15_444 . ?
O13 Y1 O13 70.0(3) 15_444 . ?
O13 Y1 O14 75.1(3) . . ?
O13 Y1 O14 70.3(3) 15_444 . ?
O13 Y1 O15 148.3(3) . . ?
O13 Y1 O15 84.2(3) 15_444 . ?
O13 Y1 O16 147.4(3) 15_444 10_554 ?
O13 Y1 O16 141.0(3) . 10_554 ?
O13 Y1 O17 78.4(3) 15_444 . ?
O13 Y1 O17 118.4(3) 15_444 10_554 ?
O14 Y1 Y1 164.7(2) . 10_554 ?
O14 Y1 Y1 75.6(2) . 15_444 ?
O14 Y1 Y2 40.2(2) . . ?
O14 Y1 Y3 124.5(2) . . ?
O14 Y1 O15 79.0(3) . . ?
O14 Y1 O16 119.6(3) . 10_554 ?
O15 Y1 Y1 104.6(2) . 10_554 ?
O15 Y1 Y1 119.8(2) . 15_444 ?
O15 Y1 Y2 118.6(2) . . ?
O15 Y1 Y3 46.4(2) . . ?
O16 Y1 Y1 75.06(18) 10_554 10_554 ?
O16 Y1 Y1 164.58(19) 10_554 15_444 ?
O16 Y1 Y2 126.35(18) 10_554 . ?
O16 Y1 Y3 40.87(19) 10_554 . ?
O16 Y1 O15 68.9(3) 10_554 . ?
O17 Y1 Y1 35.28(19) 10_554 10_554 ?
O17 Y1 Y1 94.1(2) . 15_444 ?
O17 Y1 Y1 95.1(2) 10_554 15_444 ?
O17 Y1 Y1 35.5(2) . 10_554 ?
O17 Y1 Y2 109.3(2) 10_554 . ?
O17 Y1 Y2 157.0(2) . . ?
O17 Y1 Y3 42.4(2) . . ?
O17 Y1 Y3 83.1(2) 10_554 . ?
O17 Y1 O2 84.8(3) 10_554 . ?
O17 Y1 O2 150.2(3) . . ?
O17 Y1 O13 80.5(3) 10_554 . ?
O17 Y1 O13 118.2(3) . . ?
O17 Y1 O14 149.1(3) 10_554 . ?
O17 Y1 O14 139.0(3) . . ?
O17 Y1 O15 72.0(3) . . ?
O17 Y1 O15 129.4(3) 10_554 . ?
O17 Y1 O16 70.5(3) 10_554 10_554 ?
O17 Y1 O16 76.0(3) . 10_554 ?
O17 Y1 O17 70.0(3) . 10_554 ?
Y1 Y2 Y1 61.85(4) . 15_444 ?
Y1 Y2 Y2 62.63(3) . 15_444 ?
Y2 Y2 Y1 55.19(3) 15_444 15_444 ?
O1W Y2 Y1 151.5(2) . 15_444 ?
O1W Y2 Y1 101.3(2) . . ?
O1W Y2 Y2 97.2(2) . 15_444 ?
O1W Y2 O2 77.6(3) . . ?
O2 Y2 Y1 98.2(2) . 15_444 ?
O2 Y2 Y1 41.4(2) . . ?
O2 Y2 Y2 99.0(2) . 15_444 ?
O3 Y2 Y1 125.8(3) . 15_444 ?
O3 Y2 Y1 112.1(3) . . ?
O3 Y2 Y2 174.1(3) . 15_444 ?
O3 Y2 O1W 80.9(3) . . ?
O3 Y2 O2 75.1(4) . . ?
O3 Y2 O8 74.6(4) . 15_444 ?
O3 Y2 O13 102.2(3) . . ?
O3 Y2 O14 149.8(4) . 15_444 ?
O3 Y2 O14 138.7(4) . . ?
O8 Y2 Y1 120.3(2) 15_444 . ?
O8 Y2 Y1 67.4(2) 15_444 15_444 ?
O8 Y2 Y2 110.1(3) 15_444 15_444 ?
O8 Y2 O1W 137.1(3) 15_444 . ?
O8 Y2 O2 127.0(3) 15_444 . ?
O8 Y2 O13 79.2(3) 15_444 . ?
O8 Y2 O14 141.6(3) 15_444 . ?
O8 Y2 O14 75.3(3) 15_444 15_444 ?
O12 Y2 Y1 108.6(3) . 15_444 ?
O12 Y2 Y1 148.2(3) . . ?
O12 Y2 Y2 86.7(2) . 15_444 ?
O12 Y2 O1W 72.8(4) . . ?
O12 Y2 O2 150.4(3) . . ?
O12 Y2 O3 98.0(4) . . ?
O12 Y2 O8 76.4(3) . 15_444 ?
O12 Y2 O13 142.7(3) . . ?
O12 Y2 O14 77.5(3) . 15_444 ?
O12 Y2 O14 108.4(3) . . ?
O13 Y2 Y1 41.1(2) . . ?
O13 Y2 Y1 34.9(2) . 15_444 ?
O13 Y2 Y2 75.7(2) . 15_444 ?
O13 Y2 O1W 141.1(3) . . ?
O13 Y2 O2 66.2(3) . . ?
O14 Y2 Y1 75.3(2) . 15_444 ?
O14 Y2 Y1 41.1(2) . . ?
O14 Y2 Y1 35.62(19) 15_444 15_444 ?
O14 Y2 Y1 81.1(2) 15_444 . ?
O14 Y2 Y2 34.8(2) 15_444 15_444 ?
O14 Y2 Y2 35.6(2) . 15_444 ?
O14 Y2 O1W 77.4(3) . . ?
O14 Y2 O1W 124.5(3) 15_444 . ?
O14 Y2 O2 122.5(3) 15_444 . ?
O14 Y2 O2 66.1(3) . . ?
O14 Y2 O13 75.4(3) . . ?
O14 Y2 O13 69.3(3) 15_444 . ?
O14 Y2 O14 69.0(4) . 15_444 ?
Y1 Y3 Y1 62.18(4) . 10_554 ?
Y1 Y3 Y3 54.56(3) 10_554 10_554 ?
Y1 Y3 Y3 62.45(3) . 10_554 ?
O1 Y3 Y1 118.9(3) 10_554 . ?
O1 Y3 Y1 66.3(2) 10_554 10_554 ?
O1 Y3 Y3 109.5(2) 10_554 10_554 ?
O1 Y3 O2W 139.9(4) 10_554 . ?
O1 Y3 O15 127.7(3) 10_554 . ?
O1 Y3 O17 77.8(3) 10_554 . ?
O2W Y3 Y1 148.0(3) . 10_554 ?
O2W Y3 Y1 100.7(3) . . ?
O2W Y3 Y3 93.9(3) . 10_554 ?
O2W Y3 O15 77.3(3) . . ?
O6 Y3 Y1 155.7(5) . . ?
O6 Y3 Y1 113.1(5) . 10_554 ?
O6 Y3 Y3 94.8(5) . 10_554 ?
O6 Y3 O1 75.2(5) . 10_554 ?
O6 Y3 O2W 70.7(5) . . ?
O6 Y3 O15 145.9(5) . . ?
O6 Y3 O16 114.5(5) . 10_554 ?
O6 Y3 O16 83.8(5) . . ?
O6 Y3 O17 146.2(5) . . ?
O9 Y3 Y1 111.7(3) . . ?
O9 Y3 Y1 125.6(3) . 10_554 ?
O9 Y3 Y3 173.9(3) . 10_554 ?
O9 Y3 O1 74.7(4) . 10_554 ?
O9 Y3 O2W 85.1(4) . . ?
O9 Y3 O6 90.6(6) . . ?
O9 Y3 O15 75.0(4) . . ?
O9 Y3 O16 139.5(3) . 10_554 ?
O9 Y3 O16 149.9(3) . . ?
O9 Y3 O17 101.6(4) . . ?
O15 Y3 Y1 100.2(2) . 10_554 ?
O15 Y3 Y1 42.3(2) . . ?
O15 Y3 Y3 98.8(2) . 10_554 ?
O16 Y3 Y1 74.8(2) 10_554 10_554 ?
O16 Y3 Y1 81.3(2) . . ?
O16 Y3 Y1 35.7(2) . 10_554 ?
O16 Y3 Y1 41.7(2) 10_554 . ?
O16 Y3 Y3 34.32(18) . 10_554 ?
O16 Y3 Y3 34.79(19) 10_554 10_554 ?
O16 Y3 O1 140.2(3) 10_554 10_554 ?
O16 Y3 O1 75.3(3) . 10_554 ?
O16 Y3 O2W 75.1(4) 10_554 . ?
O16 Y3 O2W 120.2(4) . . ?
O16 Y3 O15 123.5(3) . . ?
O16 Y3 O15 66.4(3) 10_554 . ?
O16 Y3 O16 68.0(3) 10_554 . ?
O16 Y3 O17 75.5(3) 10_554 . ?
O16 Y3 O17 69.8(3) . . ?
O17 Y3 Y1 35.5(2) . 10_554 ?
O17 Y3 Y1 41.06(18) . . ?
O17 Y3 Y3 75.4(2) . 10_554 ?
O17 Y3 O2W 141.1(3) . . ?
O17 Y3 O15 67.9(3) . . ?
O3W Y4 O3W 138.8(5) 15_444 . ?
O4W Y4 O3W 143.2(6) . . ?
O4W Y4 O3W 143.2(6) 15_444 15_444 ?
O4W Y4 O3W 73.5(6) . 15_444 ?
O4W Y4 O3W 73.5(6) 15_444 . ?
O4W Y4 O4W 85.4(9) 15_444 . ?
O5W Y4 O3W 119.6(6) 15_444 15_444 ?
O5W Y4 O3W 119.6(6) . . ?
O5W Y4 O3W 75.1(6) 15_444 . ?
O5W Y4 O3W 75.1(6) . 15_444 ?
O5W Y4 O4W 71.7(7) 15_444 . ?
O5W Y4 O4W 79.7(7) 15_444 15_444 ?
O5W Y4 O4W 79.7(7) . . ?
O5W Y4 O4W 71.7(7) . 15_444 ?
O5W Y4 O5W 140.8(9) 15_444 . ?
O10 Y4 O3W 74.4(4) . . ?
O10 Y4 O3W 75.2(4) 15_444 . ?
O10 Y4 O3W 75.2(4) . 15_444 ?
O10 Y4 O3W 74.4(4) 15_444 15_444 ?
O10 Y4 O4W 108.0(5) 15_444 . ?
O10 Y4 O4W 108.0(5) . 15_444 ?
O10 Y4 O4W 141.9(6) . . ?
O10 Y4 O4W 141.9(6) 15_444 15_444 ?
O10 Y4 O5W 71.7(5) 15_444 15_444 ?
O10 Y4 O5W 144.6(6) 15_444 . ?
O10 Y4 O5W 71.7(5) . . ?
O10 Y4 O5W 144.6(6) . 15_444 ?
O10 Y4 O10 83.5(5) 15_444 . ?
C1 O1 Y3 144.6(9) . 10_554 ?
Y1 O2 Y2 91.7(3) . . ?
C1 O2 Y1 130.9(8) . . ?
C1 O2 Y2 134.7(9) . . ?
C4 O3 Y2 152.2(10) . . ?
C9 O6 Y3 141.5(16) . . ?
C11 O8 Y2 144.0(9) . 15_444 ?
C14 O9 Y3 159.3(10) . . ?
C16 O10 Y4 140.8(11) . . ?
C19 O12 Y2 147.3(10) . . ?
Y1 O13 Y1 108.8(3) 15_444 . ?
Y1 O13 Y2 109.2(3) 15_444 . ?
Y1 O13 Y2 97.1(3) . . ?
Y1 O14 Y2 108.7(3) . 15_444 ?
Y2 O14 Y1 98.7(3) . . ?
Y2 O14 Y2 109.6(4) . 15_444 ?
Y1 O15 Y3 91.3(3) . . ?
C11 O15 Y1 132.8(10) . . ?
C11 O15 Y3 131.8(9) . . ?
Y3 O16 Y1 108.8(4) . 10_554 ?
Y3 O16 Y1 97.5(3) 10_554 10_554 ?
Y3 O16 Y3 110.9(3) 10_554 . ?
Y1 O17 Y1 109.2(3) . 10_554 ?
Y1 O17 Y3 108.2(4) 10_554 . ?
Y1 O17 Y3 96.6(3) . . ?
C4 N1 C2 122.1(14) . . ?
C7 N2 C9 123(2) . . ?
C14 N3 C12 124.2(13) . . ?
C19 N4 C17 122.7(12) . . ?
O1 C1 O2 123.1(12) . . ?
O1 C1 C2 119.4(13) . . ?
O2 C1 C2 116.9(12) . . ?
N1 C2 C1 111.3(13) . . ?
N1 C2 H2 108.6 . . ?
N1 C2 C3 110.0(14) . . ?
C1 C2 H2 108.6 . . ?
C3 C2 C1 109.6(13) . . ?
C3 C2 H2 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 N1 119.4(16) . . ?
O3 C4 C5 122.4(17) . . ?
N1 C4 C5 118.0(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 C7 117(2) . . ?
O5 C6 O4 127(3) . . ?
O5 C6 C7 116(3) . . ?
N2 C7 C6 105(2) . . ?
N2 C7 H7 112.8 . . ?
N2 C7 C8 100(2) . . ?
C6 C7 H7 112.8 . . ?
C6 C7 C8 113(2) . . ?
C8 C7 H7 112.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C9 N2 113(2) . . ?
O6 C9 C10 117(2) . . ?
N2 C9 C10 129(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 C11 C12 119.1(13) . . ?
O15 C11 O8 122.3(14) . . ?
O15 C11 C12 118.6(15) . . ?
N3 C12 C11 104.9(13) . . ?
N3 C12 H12 110.4 . . ?
C11 C12 H12 110.4 . . ?
C13 C12 N3 108.8(13) . . ?
C13 C12 C11 111.8(14) . . ?
C13 C12 H12 110.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O9 C14 N3 115.6(12) . . ?
O9 C14 C15 122.7(14) . . ?
N3 C14 C15 121.8(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O10 C16 C17 113.6(13) . . ?
O11 C16 O10 124.9(15) . . ?
O11 C16 C17 121.5(13) . . ?
N4 C17 C16 109.7(13) . . ?
N4 C17 H17 108.5 . . ?
N4 C17 C18 110.7(14) . . ?
C16 C17 H17 108.5 . . ?
C18 C17 C16 110.9(13) . . ?
C18 C17 H17 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O12 C19 N4 121.2(13) . . ?
O12 C19 C20 121.2(14) . . ?
N4 C19 C20 117.6(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O23 Cl2 O22 100.8(10) . . ?
O24 Cl2 O22 98.4(11) . . ?
O24 Cl2 O23 116.3(8) . . ?
O24 Cl2 O25 120.9(10) . . ?
O25 Cl2 O22 101.4(11) . . ?
O25 Cl2 O23 113.6(10) . . ?
O18 Cl1 O20 107.8(8) . . ?
O18 Cl1 O20 107.8(8) . 8_665 ?
O19 Cl1 O18 113.1(8) 8_665 . ?
O19 Cl1 O18 113.1(8) . . ?
O19 Cl1 O19 133.8(17) 8_665 . ?
O19 Cl1 O20 92.3(13) 8_665 8_665 ?
O19 Cl1 O20 73.8(13) . 8_665 ?
O19 Cl1 O20 73.8(13) 8_665 . ?
O19 Cl1 O20 92.3(13) . . ?
O20 Cl1 O20 144.5(16) . 8_665 ?
O21 Cl1 O18 109.8(9) 8_665 . ?
O21 Cl1 O18 109.8(9) . . ?
O21 Cl1 O19 47.9(13) 8_665 . ?
O21 Cl1 O19 113.8(12) 8_665 8_665 ?
O21 Cl1 O19 47.9(13) . 8_665 ?
O21 Cl1 O19 113.8(12) . . ?
O21 Cl1 O20 46.1(13) 8_665 . ?
O21 Cl1 O20 119.1(13) . . ?
O21 Cl1 O20 46.1(13) . 8_665 ?
O21 Cl1 O20 119.1(12) 8_665 8_665 ?
O21 Cl1 O21 140.4(17) . 8_665 ?
Cl1 O19 O20 54.8(11) . 8_665 ?
O21 O19 Cl1 63.7(16) 8_665 . ?
O21 O19 O20 116(2) 8_665 8_665 ?
Cl1 O20 O19 51.4(11) . 8_665 ?
O21 O20 Cl1 61.5(17) 8_665 . ?
O21 O20 O19 107(2) 8_665 8_665 ?
O19 O21 Cl1 68.3(17) 8_665 . ?
O20 O21 Cl1 72.4(17) 8_665 . ?
O20 O21 O19 136(3) 8_665 8_665 ?

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
Y1 O2 C1 O1 -12(2) . . . . ?
Y1 O2 C1 C2 177.2(10) . . . . ?
Y1 O15 C11 O8 -10(2) . . . . ?
Y1 O15 C11 C12 168.5(9) . . . . ?
Y2 O2 C1 O1 143.5(12) . . . . ?
Y2 O2 C1 C2 -27(2) . . . . ?
Y2 O3 C4 N1 66(3) . . . . ?
Y2 O3 C4 C5 -120(2) . . . . ?
Y2 O8 C11 O15 13(2) 15_444 . . . ?
Y2 O8 C11 C12 -164.8(11) 15_444 . . . ?
Y2 O12 C19 N4 -169.6(12) . . . . ?
Y2 O12 C19 C20 9(3) . . . . ?
Y3 O1 C1 O2 17(3) 10_554 . . . ?
Y3 O1 C1 C2 -172.5(12) 10_554 . . . ?
Y3 O6 C9 N2 -163.4(17) . . . . ?
Y3 O6 C9 C10 8(4) . . . . ?
Y3 O9 C14 N3 42(4) . . . . ?
Y3 O9 C14 C15 -138(2) . . . . ?
Y3 O15 C11 O8 141.1(11) . . . . ?
Y3 O15 C11 C12 -40.7(19) . . . . ?
Y4 O10 C16 O11 -24(3) . . . . ?
Y4 O10 C16 C17 158.5(11) . . . . ?
O1 C1 C2 N1 -80(2) . . . . ?
O1 C1 C2 C3 42(2) . . . . ?
O2 C1 C2 N1 91.1(17) . . . . ?
O2 C1 C2 C3 -147.1(15) . . . . ?
O4 C6 C7 N2 178(2) . . . . ?
O4 C6 C7 C8 -75(3) . . . . ?
O5 C6 C7 N2 0(3) . . . . ?
O5 C6 C7 C8 107(3) . . . . ?
O8 C11 C12 N3 -79.4(16) . . . . ?
O8 C11 C12 C13 38(2) . . . . ?
O10 C16 C17 N4 -42.0(18) . . . . ?
O10 C16 C17 C18 80.5(17) . . . . ?
O11 C16 C17 N4 140.2(15) . . . . ?
O11 C16 C17 C18 -97.2(17) . . . . ?
O15 C11 C12 N3 102.3(15) . . . . ?
O15 C11 C12 C13 -139.9(15) . . . . ?
C2 N1 C4 O3 -2(2) . . . . ?
C2 N1 C4 C5 -176.5(13) . . . . ?
C4 N1 C2 C1 -78.1(17) . . . . ?
C4 N1 C2 C3 160.2(13) . . . . ?
C7 N2 C9 O6 -3(4) . . . . ?
C7 N2 C9 C10 -173(3) . . . . ?
C9 N2 C7 C6 -100(3) . . . . ?
C9 N2 C7 C8 143(2) . . . . ?
C12 N3 C14 O9 4(3) . . . . ?
C12 N3 C14 C15 -176.1(18) . . . . ?
C14 N3 C12 C11 -74(2) . . . . ?
C14 N3 C12 C13 165.7(17) . . . . ?
C17 N4 C19 O12 0(3) . . . . ?
C17 N4 C19 C20 -178.5(15) . . . . ?
C19 N4 C17 C16 -98.0(17) . . . . ?
C19 N4 C17 C18 139.3(15) . . . . ?
O18 Cl1 O19 O20 102.8(9) . . . 8_665 ?
O18 Cl1 O19 O21 -96.3(15) . . . 8_665 ?
O18 Cl1 O20 O19 -109.6(9) . . . 8_665 ?
O18 Cl1 O20 O21 100.7(15) . . . 8_665 ?
O18 Cl1 O21 O19 103.7(14) . . . 8_665 ?
O18 Cl1 O21 O20 -96.0(14) . . . 8_665 ?
O19 Cl1 O19 O20 -77.2(9) 8_665 . . 8_665 ?
O19 Cl1 O19 O21 83.7(15) 8_665 . . 8_665 ?
O19 Cl1 O20 O19 135.2(16) . . . 8_665 ?
O19 Cl1 O20 O21 -14.5(17) . . . 8_665 ?
O19 Cl1 O20 O21 -149.7(17) 8_665 . . 8_665 ?
O19 Cl1 O21 O19 -128(2) . . . 8_665 ?
O19 Cl1 O21 O20 32.0(18) . . . 8_665 ?
O19 Cl1 O21 O20 160(2) 8_665 . . 8_665 ?
O20 Cl1 O19 O20 -146.8(15) . . . 8_665 ?
O20 Cl1 O19 O21 14.1(17) . . . 8_665 ?
O20 Cl1 O19 O21 160.9(18) 8_665 . . 8_665 ?
O20 Cl1 O20 O19 70.3(9) 8_665 . . 8_665 ?
O20 Cl1 O20 O21 -79.3(15) 8_665 . . 8_665 ?
O20 Cl1 O21 O19 -21(2) . . . 8_665 ?
O20 Cl1 O21 O19 -160(2) 8_665 . . 8_665 ?
O20 Cl1 O21 O20 139(2) . . . 8_665 ?
O21 Cl1 O19 O20 -23.4(14) . . . 8_665 ?
O21 Cl1 O19 O20 -160.9(18) 8_665 . . 8_665 ?
O21 Cl1 O19 O21 137(2) . . . 8_665 ?
O21 Cl1 O20 O19 149.7(17) 8_665 . . 8_665 ?
O21 Cl1 O20 O19 16.2(15) . . . 8_665 ?
O21 Cl1 O20 O21 -134(2) . . . 8_665 ?
O21 Cl1 O21 O19 -76.3(14) 8_665 . . 8_665 ?
O21 Cl1 O21 O20 84.0(14) 8_665 . . 8_665 ?

_platon_squeeze_details          ?
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 -0.001 -0.008 -0.002 15481 5480 ' '
2 0.250 0.097 0.375 18 4 ' '
3 0.402 0.250 0.125 18 2 ' '
4 0.098 0.250 0.625 18 2 ' '
5 0.250 0.402 0.875 18 2 ' '
6 0.750 0.597 0.875 18 4 ' '
7 0.598 0.750 0.125 18 2 ' '
8 0.902 0.750 0.625 18 2 ' '
9 0.750 0.902 0.375 18 2 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L-Dy14
_database_code_depnum_ccdc_archive 'CCDC 2094451'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui University
China
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H112 Dy14 N16 O84, 6(Cl O4)'
_chemical_formula_sum            'C80 H318 Cl10 Dy14 N16 O191'
_chemical_formula_weight         7190.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   31.0292(5)
_cell_length_b                   31.0292(5)
_cell_length_c                   31.3898(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30222.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26398
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.6019
_exptl_absorpt_correction_T_min  0.4252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14128
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.1480
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            50959
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.971
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'DECTRIS PILATUS 300K'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                10514
_reflns_number_total             20269
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 3540 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         20269
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.815
_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)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0895
_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
2. Restrained distances
 C10-C9 = O6-C9 = N2-C9 = C14-C15 = N3-C14 = O9-C14
 1.5 with sigma of 0.02
 O5-C6
 1.2 with sigma of 0.02
 C8-C7
 1.5 with sigma of 0.02
 O5-O4
 2.2 with sigma of 0.02
3. Restrained planarity
 O4, O5, C6, C7
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim O6 \\sim N2 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10:
within 1.7A with sigma of 0.0004 and sigma for terminal atoms of 0.0008
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1W)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O3W) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O8) \\sim Ueq,
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq,
Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O18) \\sim Ueq,
Uanis(O19) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O19(0.5) O20(0.5) O21(0.5)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C12(H12), C17(H17)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_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
Dy1 Dy 0.54305(2) 0.54429(2) 0.06083(2) 0.03919(11) Uani 1 1 d . U . . .
Dy2 Dy 0.55804(2) 0.64502(2) 0.00818(2) 0.04203(12) Uani 1 1 d . U . . .
Dy3 Dy 0.55114(2) 0.46401(2) 0.14082(2) 0.04586(13) Uani 1 1 d . U . . .
Dy4 Dy 0.77277(2) 0.77277(2) 0.000000 0.0951(4) Uani 1 2 d S TU P . .
O1 O 0.4686(2) 0.60818(19) 0.1240(2) 0.0497(16) Uani 1 1 d . U . . .
O1W O 0.5963(2) 0.6867(2) 0.0627(2) 0.0516(18) Uani 1 1 d . U . . .
O2 O 0.5252(2) 0.6164(2) 0.0786(2) 0.0478(16) Uani 1 1 d . U . . .
O2W O 0.5856(2) 0.5049(2) 0.1969(2) 0.062(2) Uani 1 1 d . U . . .
O3 O 0.5054(2) 0.6941(2) 0.0251(2) 0.0552(17) Uani 1 1 d . U . . .
O3W O 0.8040(2) 0.7052(3) -0.0127(2) 0.085(3) Uani 1 1 d . U . . .
O4 O 0.4536(4) 0.4663(4) 0.3179(4) 0.1368(17) Uani 1 1 d D U . . .
O4W O 0.7859(4) 0.8421(4) 0.0359(4) 0.147(5) Uani 1 1 d . U . . .
O5 O 0.5215(4) 0.4402(4) 0.3212(4) 0.1370(18) Uani 1 1 d D U . . .
O5W O 0.7621(4) 0.8202(4) -0.0588(4) 0.142(4) Uani 1 1 d . U . . .
O6 O 0.5361(4) 0.4327(4) 0.2039(4) 0.1345(17) Uani 1 1 d D U . . .
O8 O 0.6582(2) 0.5235(2) 0.0569(2) 0.0497(16) Uani 1 1 d . U . . .
O9 O 0.6137(2) 0.4284(2) 0.1371(3) 0.072(2) Uani 1 1 d D U . . .
O10 O 0.7294(2) 0.7398(2) -0.0469(2) 0.0597(18) Uani 1 1 d . U . . .
O11 O 0.7309(2) 0.6686(2) -0.0470(2) 0.0595(19) Uani 1 1 d . U . . .
O12 O 0.6047(2) 0.6912(2) -0.0268(2) 0.0558(17) Uani 1 1 d . U . . .
O13 O 0.51870(19) 0.57995(18) -0.0016(2) 0.0431(16) Uani 1 1 d . U . . .
O14 O 0.59840(19) 0.59263(19) 0.04190(19) 0.0422(15) Uani 1 1 d . U . . .
O15 O 0.6025(2) 0.5146(2) 0.1001(2) 0.0492(16) Uani 1 1 d . U . . .
O16 O 0.47554(18) 0.4670(2) 0.1345(2) 0.0486(17) Uani 1 1 d . U . . .
O17 O 0.53271(19) 0.46974(18) 0.06640(18) 0.0402(14) Uani 1 1 d . U . . .
N1 N 0.4586(3) 0.6969(2) 0.0798(3) 0.0561(18) Uani 1 1 d . U . . .
N2 N 0.5197(5) 0.3870(5) 0.2638(5) 0.1352(17) Uani 1 1 d D U . . .
N3 N 0.6832(3) 0.4512(3) 0.1179(3) 0.071(2) Uani 1 1 d D U . . .
N4 N 0.6443(3) 0.7380(2) -0.0657(3) 0.0559(17) Uani 1 1 d . U . . .
C1 C 0.4956(3) 0.6312(3) 0.1055(3) 0.0495(17) Uani 1 1 d . U . . .
C2 C 0.4923(4) 0.6789(3) 0.1097(3) 0.0545(19) Uani 1 1 d . U . . .
H2 H 0.520301 0.691698 0.102671 0.065 Uiso 1 1 calc R . . . .
C3 C 0.4787(4) 0.6941(4) 0.1530(3) 0.069(3) Uani 1 1 d . U . . .
H3A H 0.480062 0.725005 0.154006 0.104 Uiso 1 1 calc GR . . . .
H3B H 0.497703 0.682261 0.174126 0.104 Uiso 1 1 calc GR . . . .
H3C H 0.449770 0.684833 0.158549 0.104 Uiso 1 1 calc GR . . . .
C4 C 0.4693(4) 0.7019(3) 0.0386(4) 0.0557(19) Uani 1 1 d . U . . .
C5 C 0.4343(3) 0.7212(3) 0.0124(3) 0.059(3) Uani 1 1 d . U . . .
H5A H 0.443776 0.748362 0.001178 0.089 Uiso 1 1 calc GR . . . .
H5B H 0.409254 0.725453 0.029758 0.089 Uiso 1 1 calc GR . . . .
H5C H 0.427438 0.702092 -0.010712 0.089 Uiso 1 1 calc GR . . . .
C6 C 0.4835(6) 0.4453(6) 0.3062(6) 0.1360(17) Uani 1 1 d D U . . .
C7 C 0.4792(6) 0.4100(6) 0.2710(6) 0.1356(17) Uani 1 1 d D U . . .
H7 H 0.469847 0.423518 0.244324 0.163 Uiso 1 1 calc R . . . .
C8 C 0.4464(5) 0.3789(5) 0.2848(6) 0.1356(18) Uani 1 1 d D U . . .
H8A H 0.438201 0.361043 0.261151 0.203 Uiso 1 1 calc GR . . . .
H8B H 0.421518 0.394045 0.295180 0.203 Uiso 1 1 calc GR . . . .
H8C H 0.457910 0.361153 0.307136 0.203 Uiso 1 1 calc GR . . . .
C9 C 0.5494(6) 0.3969(6) 0.2291(6) 0.1348(17) Uani 1 1 d D U . . .
C10 C 0.5899(5) 0.3747(6) 0.2198(6) 0.1348(18) Uani 1 1 d D U . . .
H10A H 0.596407 0.377426 0.190047 0.202 Uiso 1 1 calc GR . . . .
H10B H 0.587220 0.344774 0.227060 0.202 Uiso 1 1 calc GR . . . .
H10C H 0.612733 0.387372 0.236276 0.202 Uiso 1 1 calc GR . . . .
C11 C 0.6412(4) 0.5141(3) 0.0931(3) 0.0514(17) Uani 1 1 d . U . . .
C12 C 0.6742(4) 0.4996(4) 0.1283(4) 0.061(2) Uani 1 1 d . U . . .
H12 H 0.660752 0.501983 0.156511 0.073 Uiso 1 1 calc R . . . .
C13 C 0.7124(4) 0.5209(4) 0.1283(4) 0.070(3) Uani 1 1 d . U . . .
H13A H 0.728057 0.514085 0.153821 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.707287 0.551382 0.127111 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.729004 0.512261 0.103920 0.105 Uiso 1 1 calc GR . . . .
C14 C 0.6542(4) 0.4162(4) 0.1245(4) 0.071(2) Uani 1 1 d D U . A 1
C15 C 0.6639(4) 0.3745(3) 0.1197(4) 0.074(3) Uani 1 1 d D U . . .
H15A H 0.650338 0.358150 0.141911 0.112 Uiso 1 1 calc GR . . A .
H15B H 0.694585 0.370821 0.121312 0.112 Uiso 1 1 calc GR . . A .
H15C H 0.653768 0.364703 0.092507 0.112 Uiso 1 1 calc GR . . A .
C16 C 0.7114(4) 0.7023(4) -0.0563(4) 0.0603(19) Uani 1 1 d . U . . .
C17 C 0.6725(4) 0.7049(4) -0.0827(4) 0.0591(19) Uani 1 1 d . U . . .
H17 H 0.657383 0.677213 -0.080747 0.071 Uiso 1 1 calc R . . . .
C18 C 0.6818(4) 0.7131(3) -0.1272(3) 0.063(3) Uani 1 1 d . U . . .
H18A H 0.665701 0.737702 -0.136652 0.095 Uiso 1 1 calc GR . . . .
H18B H 0.673829 0.688371 -0.143844 0.095 Uiso 1 1 calc GR . . . .
H18C H 0.712052 0.718561 -0.130578 0.095 Uiso 1 1 calc GR . . . .
C19 C 0.6109(4) 0.7281(3) -0.0393(4) 0.0575(19) Uani 1 1 d . U . . .
C20 C 0.5831(4) 0.7633(3) -0.0237(4) 0.061(3) Uani 1 1 d . U . . .
H20A H 0.564866 0.773172 -0.046423 0.091 Uiso 1 1 calc GR . . . .
H20B H 0.600688 0.786743 -0.013861 0.091 Uiso 1 1 calc GR . . . .
H20C H 0.565542 0.753005 -0.000638 0.091 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.61098(13) 0.62195(13) 0.16733(11) 0.0882(11) Uani 1 1 d . U . . .
O22 O 0.5955(4) 0.6633(4) 0.1533(3) 0.125(3) Uani 1 1 d . U . . .
O23 O 0.6312(3) 0.6075(3) 0.1284(3) 0.097(3) Uani 1 1 d . U . . .
O24 O 0.5696(3) 0.6065(3) 0.1757(3) 0.114(3) Uani 1 1 d . U . . .
O25 O 0.6335(4) 0.6350(4) 0.1989(3) 0.123(3) Uani 1 1 d . U . . .
Cl1 Cl 0.60293(8) 0.39707(8) 0.000000 0.0526(9) Uani 1 2 d S TU P . .
O18 O 0.6365(2) 0.3635(2) 0.000000 0.060(2) Uani 1 2 d S TU P . .
O19 O 0.6118(4) 0.4292(5) -0.0274(5) 0.058(3) Uani 0.5 1 d . U . . .
O20 O 0.6026(5) 0.4156(5) 0.0390(5) 0.060(3) Uani 0.5 1 d . U . . .
O21 O 0.5646(4) 0.3815(4) -0.0077(6) 0.055(2) Uani 0.5 1 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
Dy1 Dy1 3.8333(8) 10_554 ?
Dy1 Dy1 3.8193(9) 15_444 ?
Dy1 Dy2 3.5659(6) . ?
Dy1 Dy3 3.5458(6) . ?
Dy1 O2 2.370(6) . ?
Dy1 O13 2.324(6) 15_444 ?
Dy1 O13 2.374(6) . ?
Dy1 O14 2.356(6) . ?
Dy1 O15 2.403(7) . ?
Dy1 O16 2.410(6) 10_554 ?
Dy1 O17 2.397(6) 10_554 ?
Dy1 O17 2.342(6) . ?
Dy2 Dy2 3.8512(9) 15_444 ?
Dy2 O1W 2.451(7) . ?
Dy2 O2 2.590(6) . ?
Dy2 O3 2.296(7) . ?
Dy2 O8 2.344(7) 15_444 ?
Dy2 O12 2.315(7) . ?
Dy2 O13 2.379(6) . ?
Dy2 O14 2.309(6) . ?
Dy2 O14 2.391(6) 15_444 ?
Dy3 Dy3 3.8812(10) 10_554 ?
Dy3 O1 2.381(6) 10_554 ?
Dy3 O2W 2.419(7) . ?
Dy3 O6 2.253(12) . ?
Dy3 O9 2.236(8) . ?
Dy3 O15 2.576(6) . ?
Dy3 O16 2.356(6) . ?
Dy3 O16 2.304(6) 10_554 ?
Dy3 O17 2.412(6) . ?
Dy4 O3W 2.344(9) 15_444 ?
Dy4 O3W 2.344(9) . ?
Dy4 O4W 2.463(10) 15_444 ?
Dy4 O4W 2.463(10) . ?
Dy4 O5W 2.382(12) 15_444 ?
Dy4 O5W 2.382(12) . ?
Dy4 O10 2.242(7) . ?
Dy4 O10 2.242(7) 15_444 ?
O1 C1 1.244(11) . ?
O2 C1 1.330(11) . ?
O3 C4 1.222(12) . ?
O4 C6 1.19(2) . ?
O5 C6 1.279(17) . ?
O6 C9 1.427(16) . ?
O8 C11 1.287(12) . ?
O9 C14 1.373(12) . ?
O10 C16 1.323(12) . ?
O11 C16 1.243(13) . ?
O12 C19 1.224(12) . ?
O15 C11 1.219(12) . ?
N1 C2 1.512(13) . ?
N1 C4 1.345(13) . ?
N2 C7 1.46(2) . ?
N2 C9 1.459(17) . ?
N3 C12 1.563(14) . ?
N3 C14 1.424(12) . ?
N4 C17 1.450(13) . ?
N4 C19 1.363(12) . ?
C1 C2 1.489(14) . ?
C2 H2 0.9800 . ?
C2 C3 1.500(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.486(15) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.56(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.469(17) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.462(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.572(15) . ?
C12 H12 0.9800 . ?
C12 C13 1.358(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.335(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.468(15) . ?
C17 H17 0.9800 . ?
C17 C18 1.448(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.478(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cl2 O22 1.438(12) . ?
Cl2 O23 1.445(9) . ?
Cl2 O24 1.395(10) . ?
Cl2 O25 1.278(9) . ?
Cl1 O18 1.475(9) . ?
Cl1 O19 1.345(15) . ?
Cl1 O19 1.345(15) 8_665 ?
Cl1 O20 1.352(15) 8_665 ?
Cl1 O20 1.352(15) . ?
Cl1 O21 1.306(13) 8_665 ?
Cl1 O21 1.307(13) . ?
O19 O20 1.354(18) 8_665 ?
O19 O21 1.137(18) 8_665 ?
O20 O21 1.259(19) 8_665 ?

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 Dy1 Dy1 90.0 15_444 10_554 ?
Dy2 Dy1 Dy1 62.875(12) . 15_444 ?
Dy2 Dy1 Dy1 136.001(17) . 10_554 ?
Dy3 Dy1 Dy1 62.972(11) . 10_554 ?
Dy3 Dy1 Dy1 134.445(17) . 15_444 ?
Dy3 Dy1 Dy2 159.185(17) . . ?
O2 Dy1 Dy1 104.28(15) . 15_444 ?
O2 Dy1 Dy1 120.92(15) . 10_554 ?
O2 Dy1 Dy2 46.55(15) . . ?
O2 Dy1 Dy3 120.87(15) . . ?
O2 Dy1 O13 71.3(2) . . ?
O2 Dy1 O15 114.9(2) . . ?
O2 Dy1 O16 81.7(2) . 10_554 ?
O2 Dy1 O17 85.7(2) . 10_554 ?
O13 Dy1 Dy1 36.04(15) 15_444 15_444 ?
O13 Dy1 Dy1 96.45(14) . 10_554 ?
O13 Dy1 Dy1 35.16(15) . 15_444 ?
O13 Dy1 Dy1 95.64(14) 15_444 10_554 ?
O13 Dy1 Dy2 41.44(13) . . ?
O13 Dy1 Dy2 82.20(14) 15_444 . ?
O13 Dy1 Dy3 159.15(14) . . ?
O13 Dy1 Dy3 106.96(15) 15_444 . ?
O13 Dy1 O2 128.7(2) 15_444 . ?
O13 Dy1 O13 69.8(2) 15_444 . ?
O13 Dy1 O14 69.9(2) 15_444 . ?
O13 Dy1 O15 147.9(2) . . ?
O13 Dy1 O15 84.4(2) 15_444 . ?
O13 Dy1 O16 146.8(2) 15_444 10_554 ?
O13 Dy1 O16 141.6(2) . 10_554 ?
O13 Dy1 O17 80.4(2) . 10_554 ?
O13 Dy1 O17 77.9(2) 15_444 . ?
O13 Dy1 O17 118.6(2) 15_444 10_554 ?
O14 Dy1 Dy1 75.34(14) . 15_444 ?
O14 Dy1 Dy1 164.67(14) . 10_554 ?
O14 Dy1 Dy2 39.66(15) . . ?
O14 Dy1 Dy3 125.05(15) . . ?
O14 Dy1 O2 68.2(2) . . ?
O14 Dy1 O13 74.2(2) . . ?
O14 Dy1 O15 79.3(2) . . ?
O14 Dy1 O16 120.6(2) . 10_554 ?
O14 Dy1 O17 148.1(2) . 10_554 ?
O15 Dy1 Dy1 105.09(15) . 10_554 ?
O15 Dy1 Dy1 120.12(16) . 15_444 ?
O15 Dy1 Dy2 118.28(15) . . ?
O15 Dy1 Dy3 46.60(15) . . ?
O15 Dy1 O16 68.6(2) . 10_554 ?
O16 Dy1 Dy1 74.27(14) 10_554 10_554 ?
O16 Dy1 Dy1 163.91(14) 10_554 15_444 ?
O16 Dy1 Dy2 127.13(15) 10_554 . ?
O16 Dy1 Dy3 40.09(15) 10_554 . ?
O17 Dy1 Dy1 35.53(13) 10_554 10_554 ?
O17 Dy1 Dy1 93.79(14) . 15_444 ?
O17 Dy1 Dy1 94.64(14) 10_554 15_444 ?
O17 Dy1 Dy1 36.50(14) . 10_554 ?
O17 Dy1 Dy2 108.71(13) 10_554 . ?
O17 Dy1 Dy2 156.66(14) . . ?
O17 Dy1 Dy3 42.52(14) . . ?
O17 Dy1 Dy3 83.70(14) 10_554 . ?
O17 Dy1 O2 151.9(2) . . ?
O17 Dy1 O13 118.58(19) . . ?
O17 Dy1 O14 138.4(2) . . ?
O17 Dy1 O15 71.8(2) . . ?
O17 Dy1 O15 130.2(2) 10_554 . ?
O17 Dy1 O16 70.7(2) 10_554 10_554 ?
O17 Dy1 O16 75.6(2) . 10_554 ?
O17 Dy1 O17 71.4(2) . 10_554 ?
Dy1 Dy2 Dy1 61.776(14) . 15_444 ?
Dy1 Dy2 Dy2 62.545(12) . 15_444 ?
Dy2 Dy2 Dy1 55.104(11) 15_444 15_444 ?
O1W Dy2 Dy1 151.41(15) . 15_444 ?
O1W Dy2 Dy1 101.67(16) . . ?
O1W Dy2 Dy2 97.09(15) . 15_444 ?
O1W Dy2 O2 77.1(2) . . ?
O2 Dy2 Dy1 98.87(14) . 15_444 ?
O2 Dy2 Dy1 41.64(14) . . ?
O2 Dy2 Dy2 98.56(15) . 15_444 ?
O3 Dy2 Dy1 126.59(17) . 15_444 ?
O3 Dy2 Dy1 112.43(17) . . ?
O3 Dy2 Dy2 173.93(17) . 15_444 ?
O3 Dy2 O1W 80.3(2) . . ?
O3 Dy2 O2 75.5(2) . . ?
O3 Dy2 O8 76.2(2) . 15_444 ?
O3 Dy2 O12 98.3(2) . . ?
O3 Dy2 O13 103.2(2) . . ?
O3 Dy2 O14 150.9(2) . 15_444 ?
O3 Dy2 O14 138.3(2) . . ?
O8 Dy2 Dy1 66.63(16) 15_444 15_444 ?
O8 Dy2 Dy1 119.86(16) 15_444 . ?
O8 Dy2 Dy2 109.07(16) 15_444 15_444 ?
O8 Dy2 O1W 137.5(2) 15_444 . ?
O8 Dy2 O2 128.6(2) 15_444 . ?
O8 Dy2 O13 78.5(2) 15_444 . ?
O8 Dy2 O14 74.8(2) 15_444 15_444 ?
O12 Dy2 Dy1 147.60(18) . . ?
O12 Dy2 Dy1 108.10(16) . 15_444 ?
O12 Dy2 Dy2 86.12(18) . 15_444 ?
O12 Dy2 O1W 72.6(2) . . ?
O12 Dy2 O2 149.7(2) . . ?
O12 Dy2 O8 76.3(2) . 15_444 ?
O12 Dy2 O13 141.8(2) . . ?
O12 Dy2 O14 77.4(2) . 15_444 ?
O13 Dy2 Dy1 41.33(15) . . ?
O13 Dy2 Dy1 34.41(16) . 15_444 ?
O13 Dy2 Dy2 75.38(14) . 15_444 ?
O13 Dy2 O1W 141.8(2) . . ?
O13 Dy2 O2 67.5(2) . . ?
O13 Dy2 O14 68.4(2) . 15_444 ?
O14 Dy2 Dy1 40.64(14) . . ?
O14 Dy2 Dy1 80.39(14) 15_444 . ?
O14 Dy2 Dy1 35.34(14) 15_444 15_444 ?
O14 Dy2 Dy1 74.93(14) . 15_444 ?
O14 Dy2 Dy2 35.67(15) . 15_444 ?
O14 Dy2 Dy2 34.28(15) 15_444 15_444 ?
O14 Dy2 O1W 77.8(2) . . ?
O14 Dy2 O1W 124.1(2) 15_444 . ?
O14 Dy2 O2 122.0(2) 15_444 . ?
O14 Dy2 O2 65.2(2) . . ?
O14 Dy2 O8 140.4(2) . 15_444 ?
O14 Dy2 O12 108.3(2) . . ?
O14 Dy2 O13 74.9(2) . . ?
O14 Dy2 O14 68.4(2) . 15_444 ?
Dy1 Dy3 Dy1 62.154(14) . 10_554 ?
Dy1 Dy3 Dy3 62.468(12) . 10_554 ?
Dy1 Dy3 Dy3 54.508(11) 10_554 10_554 ?
O1 Dy3 Dy1 66.31(16) 10_554 10_554 ?
O1 Dy3 Dy1 119.05(16) 10_554 . ?
O1 Dy3 Dy3 109.31(16) 10_554 10_554 ?
O1 Dy3 O2W 140.3(2) 10_554 . ?
O1 Dy3 O15 128.5(2) 10_554 . ?
O1 Dy3 O17 78.1(2) 10_554 . ?
O2W Dy3 Dy1 147.41(19) . 10_554 ?
O2W Dy3 Dy1 100.21(17) . . ?
O2W Dy3 Dy3 93.41(19) . 10_554 ?
O2W Dy3 O15 76.5(2) . . ?
O6 Dy3 Dy1 155.5(3) . . ?
O6 Dy3 Dy1 112.7(3) . 10_554 ?
O6 Dy3 Dy3 94.5(3) . 10_554 ?
O6 Dy3 O1 74.7(3) . 10_554 ?
O6 Dy3 O2W 71.3(3) . . ?
O6 Dy3 O15 145.7(3) . . ?
O6 Dy3 O16 83.4(3) . . ?
O6 Dy3 O16 113.6(3) . 10_554 ?
O6 Dy3 O17 146.5(3) . . ?
O9 Dy3 Dy1 111.8(2) . . ?
O9 Dy3 Dy1 126.2(2) . 10_554 ?
O9 Dy3 Dy3 173.75(19) . 10_554 ?
O9 Dy3 O1 75.4(2) . 10_554 ?
O9 Dy3 O2W 85.0(3) . . ?
O9 Dy3 O6 90.7(4) . . ?
O9 Dy3 O15 74.8(2) . . ?
O9 Dy3 O16 151.6(2) . . ?
O9 Dy3 O16 140.0(2) . 10_554 ?
O9 Dy3 O17 101.1(3) . . ?
O15 Dy3 Dy1 100.76(14) . 10_554 ?
O15 Dy3 Dy1 42.66(15) . . ?
O15 Dy3 Dy3 98.93(15) . 10_554 ?
O16 Dy3 Dy1 42.36(15) 10_554 . ?
O16 Dy3 Dy1 74.59(15) 10_554 10_554 ?
O16 Dy3 Dy1 80.94(15) . . ?
O16 Dy3 Dy1 36.35(15) . 10_554 ?
O16 Dy3 Dy3 34.03(14) 10_554 10_554 ?
O16 Dy3 Dy3 33.18(15) . 10_554 ?
O16 Dy3 O1 76.2(2) . 10_554 ?
O16 Dy3 O1 139.7(2) 10_554 10_554 ?
O16 Dy3 O2W 118.7(2) . . ?
O16 Dy3 O2W 74.5(2) 10_554 . ?
O16 Dy3 O15 67.3(2) 10_554 . ?
O16 Dy3 O15 123.4(2) . . ?
O16 Dy3 O16 66.3(2) 10_554 . ?
O16 Dy3 O17 76.3(2) 10_554 . ?
O16 Dy3 O17 71.3(2) . . ?
O17 Dy3 Dy1 36.45(14) . 10_554 ?
O17 Dy3 Dy1 41.02(13) . . ?
O17 Dy3 Dy3 76.32(13) . 10_554 ?
O17 Dy3 O2W 140.4(2) . . ?
O17 Dy3 O15 67.8(2) . . ?
O3W Dy4 O3W 140.2(4) 15_444 . ?
O3W Dy4 O4W 142.3(4) 15_444 15_444 ?
O3W Dy4 O4W 73.1(4) 15_444 . ?
O3W Dy4 O4W 73.1(4) . 15_444 ?
O3W Dy4 O4W 142.3(4) . . ?
O3W Dy4 O5W 118.5(3) 15_444 15_444 ?
O3W Dy4 O5W 75.7(4) 15_444 . ?
O3W Dy4 O5W 118.5(3) . . ?
O3W Dy4 O5W 75.7(4) . 15_444 ?
O4W Dy4 O4W 85.4(5) . 15_444 ?
O5W Dy4 O4W 80.6(4) 15_444 15_444 ?
O5W Dy4 O4W 70.4(5) 15_444 . ?
O5W Dy4 O4W 70.4(5) . 15_444 ?
O5W Dy4 O4W 80.6(4) . . ?
O5W Dy4 O5W 140.5(7) 15_444 . ?
O10 Dy4 O3W 76.4(3) 15_444 . ?
O10 Dy4 O3W 74.2(3) . . ?
O10 Dy4 O3W 76.4(3) . 15_444 ?
O10 Dy4 O3W 74.2(3) 15_444 15_444 ?
O10 Dy4 O4W 143.0(4) 15_444 15_444 ?
O10 Dy4 O4W 107.4(3) 15_444 . ?
O10 Dy4 O4W 107.4(3) . 15_444 ?
O10 Dy4 O4W 143.0(4) . . ?
O10 Dy4 O5W 144.7(4) 15_444 . ?
O10 Dy4 O5W 71.9(4) . . ?
O10 Dy4 O5W 144.7(4) . 15_444 ?
O10 Dy4 O5W 71.9(4) 15_444 15_444 ?
O10 Dy4 O10 83.3(3) 15_444 . ?
C1 O1 Dy3 144.7(6) . 10_554 ?
Dy1 O2 Dy2 91.8(2) . . ?
C1 O2 Dy1 129.5(6) . . ?
C1 O2 Dy2 134.0(6) . . ?
C4 O3 Dy2 149.8(7) . . ?
C9 O6 Dy3 139.8(11) . . ?
C11 O8 Dy2 143.3(6) . 15_444 ?
C14 O9 Dy3 161.3(7) . . ?
C16 O10 Dy4 143.2(7) . . ?
C19 O12 Dy2 146.0(7) . . ?
Dy1 O13 Dy1 108.8(2) 15_444 . ?
Dy1 O13 Dy2 97.2(2) . . ?
Dy1 O13 Dy2 110.2(3) 15_444 . ?
Dy1 O14 Dy2 108.7(2) . 15_444 ?
Dy2 O14 Dy1 99.7(2) . . ?
Dy2 O14 Dy2 110.1(2) . 15_444 ?
Dy1 O15 Dy3 90.7(2) . . ?
C11 O15 Dy1 131.9(7) . . ?
C11 O15 Dy3 133.6(7) . . ?
Dy3 O16 Dy1 108.2(2) . 10_554 ?
Dy3 O16 Dy1 97.5(2) 10_554 10_554 ?
Dy3 O16 Dy3 112.8(2) 10_554 . ?
Dy1 O17 Dy1 108.0(2) . 10_554 ?
Dy1 O17 Dy3 96.5(2) . . ?
Dy1 O17 Dy3 106.9(2) 10_554 . ?
C4 N1 C2 117.9(9) . . ?
C9 N2 C7 123.8(15) . . ?
C14 N3 C12 126.2(9) . . ?
C19 N4 C17 121.5(8) . . ?
O1 C1 O2 124.3(9) . . ?
O1 C1 C2 118.9(9) . . ?
O2 C1 C2 116.5(9) . . ?
N1 C2 H2 108.9 . . ?
C1 C2 N1 111.1(9) . . ?
C1 C2 H2 108.9 . . ?
C1 C2 C3 114.4(9) . . ?
C3 C2 N1 104.5(9) . . ?
C3 C2 H2 108.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 N1 122.4(11) . . ?
O3 C4 C5 123.9(10) . . ?
N1 C4 C5 113.5(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 O5 132(2) . . ?
O4 C6 C7 122.3(18) . . ?
O5 C6 C7 104.7(18) . . ?
N2 C7 C6 112.1(16) . . ?
N2 C7 H7 109.2 . . ?
N2 C7 C8 108.7(15) . . ?
C6 C7 H7 109.2 . . ?
C8 C7 C6 108.3(15) . . ?
C8 C7 H7 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C9 N2 113.3(15) . . ?
O6 C9 C10 120.3(16) . . ?
N2 C9 C10 126.4(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 C11 C12 114.7(10) . . ?
O15 C11 O8 124.1(10) . . ?
O15 C11 C12 121.2(10) . . ?
N3 C12 C11 104.1(8) . . ?
N3 C12 H12 109.6 . . ?
C11 C12 H12 109.6 . . ?
C13 C12 N3 108.1(10) . . ?
C13 C12 C11 115.5(10) . . ?
C13 C12 H12 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O9 C14 N3 114.1(9) . . ?
C15 C14 O9 120.4(11) . . ?
C15 C14 N3 125.5(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O10 C16 C17 115.2(10) . . ?
O11 C16 O10 118.8(10) . . ?
O11 C16 C17 125.4(10) . . ?
N4 C17 C16 109.1(9) . . ?
N4 C17 H17 108.0 . . ?
C16 C17 H17 108.0 . . ?
C18 C17 N4 110.6(10) . . ?
C18 C17 C16 112.9(10) . . ?
C18 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O12 C19 N4 121.7(10) . . ?
O12 C19 C20 119.6(10) . . ?
N4 C19 C20 118.6(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O22 Cl2 O23 99.4(6) . . ?
O24 Cl2 O22 93.2(7) . . ?
O24 Cl2 O23 116.8(5) . . ?
O25 Cl2 O22 98.0(8) . . ?
O25 Cl2 O23 121.0(7) . . ?
O25 Cl2 O24 117.9(7) . . ?
O19 Cl1 O18 112.4(6) 8_665 . ?
O19 Cl1 O18 112.4(6) . . ?
O19 Cl1 O19 135.3(12) 8_665 . ?
O19 Cl1 O20 60.2(8) . 8_665 ?
O19 Cl1 O20 60.2(8) 8_665 . ?
O19 Cl1 O20 105.3(9) 8_665 8_665 ?
O19 Cl1 O20 105.3(9) . . ?
O20 Cl1 O18 107.8(6) 8_665 . ?
O20 Cl1 O18 107.8(6) . . ?
O20 Cl1 O20 144.5(12) . 8_665 ?
O21 Cl1 O18 112.4(6) . . ?
O21 Cl1 O18 112.4(6) 8_665 . ?
O21 Cl1 O19 50.7(8) 8_665 . ?
O21 Cl1 O19 110.0(8) . . ?
O21 Cl1 O19 110.0(8) 8_665 8_665 ?
O21 Cl1 O19 50.7(8) . 8_665 ?
O21 Cl1 O20 108.6(9) 8_665 8_665 ?
O21 Cl1 O20 108.6(9) . . ?
O21 Cl1 O20 56.5(9) 8_665 . ?
O21 Cl1 O20 56.5(9) . 8_665 ?
O21 Cl1 O21 135.1(12) 8_665 . ?
Cl1 O19 O20 60.1(9) . 8_665 ?
O21 O19 Cl1 62.9(11) 8_665 . ?
O21 O19 O20 120.0(15) 8_665 8_665 ?
Cl1 O20 O19 59.6(9) . 8_665 ?
O21 O20 Cl1 59.9(9) 8_665 . ?
O21 O20 O19 112.5(14) 8_665 8_665 ?
O19 O21 Cl1 66.4(11) 8_665 . ?
O19 O21 O20 126.9(15) 8_665 8_665 ?
O20 O21 Cl1 63.6(10) 8_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C1 O1 -6.8(15) . . . . ?
Dy1 O2 C1 C2 179.9(7) . . . . ?
Dy1 O15 C11 O8 -13.8(16) . . . . ?
Dy1 O15 C11 C12 168.8(6) . . . . ?
Dy2 O2 C1 O1 142.0(8) . . . . ?
Dy2 O2 C1 C2 -31.3(14) . . . . ?
Dy2 O3 C4 N1 70.6(19) . . . . ?
Dy2 O3 C4 C5 -114.7(14) . . . . ?
Dy2 O8 C11 O15 18.2(18) 15_444 . . . ?
Dy2 O8 C11 C12 -164.2(7) 15_444 . . . ?
Dy2 O12 C19 N4 -170.1(8) . . . . ?
Dy2 O12 C19 C20 13(2) . . . . ?
Dy3 O1 C1 O2 12.5(19) 10_554 . . . ?
Dy3 O1 C1 C2 -174.3(8) 10_554 . . . ?
Dy3 O6 C9 N2 -165.7(11) . . . . ?
Dy3 O6 C9 C10 16(3) . . . . ?
Dy3 O9 C14 N3 44(3) . . . . ?
Dy3 O9 C14 C15 -136(2) . . . . ?
Dy3 O15 C11 O8 137.7(8) . . . . ?
Dy3 O15 C11 C12 -39.7(14) . . . . ?
Dy4 O10 C16 O11 -31.6(17) . . . . ?
Dy4 O10 C16 C17 157.2(8) . . . . ?
O1 C1 C2 N1 -80.2(12) . . . . ?
O1 C1 C2 C3 37.8(15) . . . . ?
O2 C1 C2 N1 93.5(11) . . . . ?
O2 C1 C2 C3 -148.5(10) . . . . ?
O4 C6 C7 N2 -176.7(16) . . . . ?
O4 C6 C7 C8 -57(2) . . . . ?
O5 C6 C7 N2 -6.3(19) . . . . ?
O5 C6 C7 C8 113.6(17) . . . . ?
O8 C11 C12 N3 -80.7(10) . . . . ?
O8 C11 C12 C13 37.6(14) . . . . ?
O10 C16 C17 N4 -46.5(12) . . . . ?
O10 C16 C17 C18 76.8(12) . . . . ?
O11 C16 C17 N4 142.9(10) . . . . ?
O11 C16 C17 C18 -93.8(14) . . . . ?
O15 C11 C12 N3 96.9(12) . . . . ?
O15 C11 C12 C13 -144.7(11) . . . . ?
C2 N1 C4 O3 -2.9(15) . . . . ?
C2 N1 C4 C5 -178.1(8) . . . . ?
C4 N1 C2 C1 -79.2(12) . . . . ?
C4 N1 C2 C3 156.9(9) . . . . ?
C7 N2 C9 O6 3(2) . . . . ?
C7 N2 C9 C10 -178.9(17) . . . . ?
C9 N2 C7 C6 -98.6(19) . . . . ?
C9 N2 C7 C8 141.8(17) . . . . ?
C12 N3 C14 O9 6.8(16) . . . . ?
C12 N3 C14 C15 -172.4(12) . . . . ?
C14 N3 C12 C11 -72.4(13) . . . . ?
C14 N3 C12 C13 164.3(11) . . . . ?
C17 N4 C19 O12 4.1(17) . . . . ?
C17 N4 C19 C20 -179.0(10) . . . . ?
C19 N4 C17 C16 -97.0(12) . . . . ?
C19 N4 C17 C18 138.3(10) . . . . ?
O18 Cl1 O19 O20 98.3(8) . . . 8_665 ?
O18 Cl1 O19 O21 -101.3(9) . . . 8_665 ?
O18 Cl1 O20 O19 -106.1(8) . . . 8_665 ?
O18 Cl1 O20 O21 105.6(8) . . . 8_665 ?
O18 Cl1 O21 O19 101.2(9) . . . 8_665 ?
O18 Cl1 O21 O20 -97.0(8) . . . 8_665 ?
O19 Cl1 O19 O20 -81.7(8) 8_665 . . 8_665 ?
O19 Cl1 O19 O21 78.7(9) 8_665 . . 8_665 ?
O19 Cl1 O20 O19 133.8(13) . . . 8_665 ?
O19 Cl1 O20 O21 -14.5(11) . . . 8_665 ?
O19 Cl1 O20 O21 -148.3(12) 8_665 . . 8_665 ?
O19 Cl1 O21 O19 -132.8(14) . . . 8_665 ?
O19 Cl1 O21 O20 29.0(11) . . . 8_665 ?
O19 Cl1 O21 O20 161.8(14) 8_665 . . 8_665 ?
O20 Cl1 O19 O20 -144.6(12) . . . 8_665 ?
O20 Cl1 O19 O21 15.7(12) . . . 8_665 ?
O20 Cl1 O19 O21 160.3(14) 8_665 . . 8_665 ?
O20 Cl1 O20 O19 73.9(8) 8_665 . . 8_665 ?
O20 Cl1 O20 O21 -74.4(8) 8_665 . . 8_665 ?
O20 Cl1 O21 O19 -161.8(14) 8_665 . . 8_665 ?
O20 Cl1 O21 O19 -18.0(12) . . . 8_665 ?
O20 Cl1 O21 O20 143.8(13) . . . 8_665 ?
O21 Cl1 O19 O20 -27.8(11) . . . 8_665 ?
O21 Cl1 O19 O20 -160.3(14) 8_665 . . 8_665 ?
O21 Cl1 O19 O21 132.6(13) . . . 8_665 ?
O21 Cl1 O20 O19 148.3(12) 8_665 . . 8_665 ?
O21 Cl1 O20 O19 16.0(11) . . . 8_665 ?
O21 Cl1 O20 O21 -132.4(13) . . . 8_665 ?
O21 Cl1 O21 O19 -78.8(10) 8_665 . . 8_665 ?
O21 Cl1 O21 O20 83.0(8) 8_665 . . 8_665 ?

_platon_squeeze_details          ?
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 -0.001 -0.008 -0.002 15562 4578 ' '
2 0.250 0.107 0.375 20 -1 ' '
3 0.393 0.250 0.125 20 -1 ' '
4 0.107 0.250 0.625 20 -1 ' '
5 0.250 0.393 0.875 20 -1 ' '
6 0.750 0.607 0.875 20 -1 ' '
7 0.607 0.750 0.125 20 -1 ' '
8 0.893 0.750 0.625 20 -1 ' '
9 0.750 0.893 0.375 20 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D-Y14
_database_code_depnum_ccdc_archive 'CCDC 2094450'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui University
China
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H112 N16 O84 Y14, 6(Cl O4)'
_chemical_formula_sum            'C80 H294 Cl10 N16 O179 Y14'
_chemical_formula_weight         5944.53
_chemical_absolute_configuration ?
_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'
H H 0.0000 0.0000 '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'
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'
Y Y -0.2670 2.0244 '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           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   31.008(4)
_cell_length_b                   31.008(4)
_cell_length_c                   30.850(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29663(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66358
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.31
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.167
_exptl_absorpt_correction_T_max  0.5384
_exptl_absorpt_correction_T_min  0.2595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12136
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50227
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.785
_diffrn_reflns_theta_min         3.494
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                11958
_reflns_number_total             13571
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 4986 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.111(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         13571
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.049
_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)+(0.0872P)²+36.3740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1296
_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
2. Restrained distances
 C10-C9 = O6-C9 = N2-C9 = C14-C15 = N3-C14 = O9-C14
 1.5 with sigma of 0.02
 O5-C6
 1.2 with sigma of 0.02
 C8-C7
 1.5 with sigma of 0.02
 O5-O4
 2.2 with sigma of 0.02
3. Restrained planarity
 O4, O5, C6, C7
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim O6 \\sim N2 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10:
within 1.7A with sigma of 0.0004 and sigma for terminal atoms of 0.0008
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1W)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O3W) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O8) \\sim Ueq,
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq,
Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O18) \\sim Ueq,
Uanis(O19) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O19(0.5) O20(0.5) O21(0.5)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C12(H12), C17(H17)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_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
Y1 Y 0.45698(2) 0.54418(2) 0.56120(2) 0.04506(14) Uani 1 1 d . U . . .
Y2 Y 0.44207(2) 0.64458(2) 0.50822(2) 0.04838(16) Uani 1 1 d . U . . .
Y3 Y 0.44900(2) 0.46419(2) 0.64160(2) 0.05311(17) Uani 1 1 d . U . . .
Y4 Y 0.22752(3) 0.77248(3) 0.500000 0.1044(6) Uani 1 2 d S TU P . .
O1 O 0.53175(18) 0.60764(17) 0.62382(19) 0.0622(12) Uani 1 1 d . U . . .
O1W O 0.40522(17) 0.68465(16) 0.56260(19) 0.0589(12) Uani 1 1 d . U . . .
O2 O 0.47625(17) 0.61642(16) 0.57843(17) 0.0554(11) Uani 1 1 d . U . . .
O2W O 0.4147(2) 0.5040(2) 0.69856(19) 0.0729(15) Uani 1 1 d . U . . .
O3 O 0.49458(19) 0.69353(17) 0.52460(19) 0.0623(12) Uani 1 1 d . U . . .
O3W O 0.1966(2) 0.7022(3) 0.4864(2) 0.099(2) Uani 1 1 d . U . . .
O4 O 0.5482(4) 0.4648(5) 0.8208(4) 0.1599(18) Uani 1 1 d D U . . .
O4W O 0.2149(4) 0.8415(4) 0.5313(4) 0.142(4) Uani 1 1 d . U . . .
O5 O 0.4797(4) 0.4449(4) 0.8262(4) 0.1598(18) Uani 1 1 d D U . . .
O5W O 0.2348(5) 0.8179(4) 0.4428(4) 0.161(5) Uani 1 1 d . U . . .
O6 O 0.4658(5) 0.4326(4) 0.7052(4) 0.1568(18) Uani 1 1 d D U . . .
O8 O 0.34140(17) 0.52315(17) 0.55740(17) 0.0581(12) Uani 1 1 d . U . . .
O9 O 0.38546(19) 0.42949(19) 0.6383(2) 0.0722(14) Uani 1 1 d D U . . .
O10 O 0.27070(19) 0.73945(18) 0.45249(19) 0.0679(13) Uani 1 1 d . U . . .
O11 O 0.26888(19) 0.66709(18) 0.45090(19) 0.0642(13) Uani 1 1 d . U . . .
O12 O 0.39586(16) 0.69061(16) 0.47394(17) 0.0560(11) Uani 1 1 d . U . . .
O13 O 0.48193(14) 0.57956(14) 0.49941(17) 0.0489(10) Uani 1 1 d . U . . .
O14 O 0.40148(15) 0.59252(15) 0.54191(15) 0.0485(10) Uani 1 1 d . U . . .
O15 O 0.39834(16) 0.51344(17) 0.60041(17) 0.0559(11) Uani 1 1 d . U . . .
O16 O 0.52486(16) 0.46581(14) 0.63466(15) 0.0507(11) Uani 1 1 d . U . . .
O17 O 0.46883(16) 0.47015(14) 0.56754(15) 0.0493(10) Uani 1 1 d . U . . .
N1 N 0.5407(2) 0.6959(2) 0.5798(2) 0.0634(14) Uani 1 1 d . U . . .
N2 N 0.4790(6) 0.3892(6) 0.7653(5) 0.1577(17) Uani 1 1 d D U . . .
N3 N 0.3164(2) 0.4522(2) 0.6209(3) 0.0720(15) Uani 1 1 d D U . . .
N4 N 0.3575(2) 0.7368(2) 0.4335(2) 0.0664(14) Uani 1 1 d . U . . .
C1 C 0.5050(3) 0.6311(2) 0.6046(3) 0.0573(13) Uani 1 1 d . U . . .
C2 C 0.5094(3) 0.6790(2) 0.6100(3) 0.0645(15) Uani 1 1 d . U . . .
H2 H 0.481432 0.692175 0.603450 0.077 Uiso 1 1 calc R . . . .
C3 C 0.5212(4) 0.6904(3) 0.6550(3) 0.080(2) Uani 1 1 d . U . . .
H3A H 0.499165 0.680483 0.674419 0.120 Uiso 1 1 calc GR . . . .
H3B H 0.523926 0.721173 0.657385 0.120 Uiso 1 1 calc GR . . . .
H3C H 0.548150 0.677071 0.662327 0.120 Uiso 1 1 calc GR . . . .
C4 C 0.5310(3) 0.7024(2) 0.5397(3) 0.0628(15) Uani 1 1 d . U . . .
C5 C 0.5654(3) 0.7229(3) 0.5107(4) 0.076(2) Uani 1 1 d . U . . .
H5A H 0.559269 0.753024 0.507146 0.113 Uiso 1 1 calc GR . . . .
H5B H 0.565243 0.708994 0.482905 0.113 Uiso 1 1 calc GR . . . .
H5C H 0.593248 0.719493 0.523875 0.113 Uiso 1 1 calc GR . . . .
C6 C 0.5144(7) 0.4413(6) 0.8058(7) 0.1587(17) Uani 1 1 d D U . . .
C7 C 0.5234(7) 0.4122(7) 0.7686(7) 0.1582(17) Uani 1 1 d D U . . .
H7 H 0.529498 0.428832 0.742220 0.190 Uiso 1 1 calc R . . . .
C8 C 0.5632(6) 0.3877(7) 0.7835(7) 0.1582(18) Uani 1 1 d D U . . .
H8A H 0.560551 0.381089 0.813804 0.237 Uiso 1 1 calc GR . . . .
H8B H 0.588368 0.405210 0.778982 0.237 Uiso 1 1 calc GR . . . .
H8C H 0.565828 0.361484 0.767266 0.237 Uiso 1 1 calc GR . . . .
C9 C 0.4502(6) 0.3997(6) 0.7329(6) 0.1572(17) Uani 1 1 d D U . . .
C10 C 0.4101(6) 0.3752(6) 0.7215(7) 0.1574(18) Uani 1 1 d D U . . .
H10A H 0.392067 0.392760 0.703328 0.236 Uiso 1 1 calc GR . . . .
H10B H 0.394765 0.367990 0.747543 0.236 Uiso 1 1 calc GR . . . .
H10C H 0.417714 0.349295 0.706348 0.236 Uiso 1 1 calc GR . . . .
C11 C 0.3590(3) 0.5129(3) 0.5920(3) 0.0598(14) Uani 1 1 d . U . . .
C12 C 0.3270(3) 0.4971(3) 0.6282(3) 0.0659(15) Uani 1 1 d . U . . .
H12 H 0.341226 0.499721 0.656423 0.079 Uiso 1 1 calc R . . . .
C13 C 0.2852(3) 0.5233(3) 0.6292(3) 0.075(2) Uani 1 1 d . U . . .
H13A H 0.290687 0.550960 0.642083 0.113 Uiso 1 1 calc GR . . . .
H13B H 0.263931 0.508236 0.645933 0.113 Uiso 1 1 calc GR . . . .
H13C H 0.274812 0.527249 0.600135 0.113 Uiso 1 1 calc GR . . . .
C14 C 0.3462(3) 0.4189(3) 0.6267(3) 0.0747(17) Uani 1 1 d D U . A 1
C15 C 0.3338(4) 0.3740(3) 0.6189(4) 0.094(3) Uani 1 1 d D U . . .
H15A H 0.341191 0.366076 0.589748 0.141 Uiso 1 1 calc GR . . A .
H15B H 0.303292 0.370805 0.623043 0.141 Uiso 1 1 calc GR . . A .
H15C H 0.348859 0.355565 0.638852 0.141 Uiso 1 1 calc GR . . A .
C16 C 0.2866(3) 0.7028(3) 0.4423(3) 0.0648(15) Uani 1 1 d . U . . .
C17 C 0.3291(3) 0.7037(3) 0.4167(3) 0.0632(15) Uani 1 1 d . U . . .
H17 H 0.343280 0.675637 0.419300 0.076 Uiso 1 1 calc R . . . .
C18 C 0.3192(3) 0.7120(3) 0.3701(3) 0.073(2) Uani 1 1 d . U . . .
H18A H 0.306204 0.739921 0.367073 0.109 Uiso 1 1 calc GR . . . .
H18B H 0.299650 0.690344 0.359616 0.109 Uiso 1 1 calc GR . . . .
H18C H 0.345402 0.710981 0.353520 0.109 Uiso 1 1 calc GR . . . .
C19 C 0.3895(3) 0.7280(3) 0.4618(3) 0.0605(15) Uani 1 1 d . U . . .
C20 C 0.4136(3) 0.7650(3) 0.4793(3) 0.073(2) Uani 1 1 d . U . . .
H20A H 0.405000 0.790848 0.464483 0.109 Uiso 1 1 calc GR . . . .
H20B H 0.443963 0.760427 0.475138 0.109 Uiso 1 1 calc GR . . . .
H20C H 0.407651 0.767905 0.509687 0.109 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.39001(10) 0.62428(9) 0.66848(8) 0.0899(8) Uani 1 1 d . U . . .
O22 O 0.4065(4) 0.6672(3) 0.6536(3) 0.116(3) Uani 1 1 d . U . . .
O23 O 0.3691(3) 0.6069(3) 0.6313(3) 0.103(2) Uani 1 1 d . U . . .
O24 O 0.4290(3) 0.6030(3) 0.6800(3) 0.109(2) Uani 1 1 d . U . . .
O25 O 0.3607(4) 0.6323(3) 0.7032(3) 0.126(3) Uani 1 1 d . U . . .
Cl1 Cl 0.60359(6) 0.60359(6) 0.500000 0.0613(6) Uani 1 2 d S TU P . .
O18 O 0.63649(18) 0.63649(18) 0.500000 0.0700(19) Uani 1 2 d S TU P . .
O19 O 0.6163(4) 0.5635(4) 0.4853(5) 0.072(2) Uani 0.5 1 d . U . . .
O20 O 0.6000(4) 0.5887(5) 0.5436(5) 0.079(2) Uani 0.5 1 d . U . . .
O21 O 0.5658(4) 0.6163(4) 0.4789(5) 0.072(2) Uani 0.5 1 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
Y1 Y1 3.8245(11) 10_554 ?
Y1 Y1 3.7766(13) 8_666 ?
Y1 Y2 3.5466(9) . ?
Y1 Y3 3.5164(9) . ?
Y1 O2 2.379(5) . ?
Y1 O13 2.331(5) . ?
Y1 O13 2.331(5) 8_666 ?
Y1 O14 2.358(4) . ?
Y1 O15 2.383(5) . ?
Y1 O16 2.356(5) 10_554 ?
Y1 O17 2.351(5) 10_554 ?
Y1 O17 2.333(4) . ?
Y2 Y2 3.8336(13) 8_666 ?
Y2 O1W 2.380(5) . ?
Y2 O2 2.565(5) . ?
Y2 O3 2.283(6) . ?
Y2 O8 2.335(5) 8_666 ?
Y2 O12 2.282(5) . ?
Y2 O13 2.380(4) . ?
Y2 O14 2.363(5) 8_666 ?
Y2 O14 2.296(5) . ?
Y3 Y3 3.8649(14) 10_554 ?
Y3 O1 2.371(5) 10_554 ?
Y3 O2W 2.396(5) . ?
Y3 O6 2.252(13) . ?
Y3 O9 2.247(6) . ?
Y3 O15 2.533(5) . ?
Y3 O16 2.363(5) . ?
Y3 O16 2.327(5) 10_554 ?
Y3 O17 2.373(5) . ?
Y4 O3W 2.417(9) . ?
Y4 O3W 2.417(9) 8_666 ?
Y4 O4W 2.379(10) . ?
Y4 O4W 2.379(10) 8_666 ?
Y4 O5W 2.268(13) 8_666 ?
Y4 O5W 2.268(13) . ?
Y4 O10 2.234(6) . ?
Y4 O10 2.234(6) 8_666 ?
O1 C1 1.253(9) . ?
O2 C1 1.286(9) . ?
O3 C4 1.254(10) . ?
O4 C6 1.35(2) . ?
O5 C6 1.252(18) . ?
O6 C9 1.417(18) . ?
O8 C11 1.241(10) . ?
O9 C14 1.311(10) . ?
O10 C16 1.280(10) . ?
O11 C16 1.263(11) . ?
O12 C19 1.236(9) . ?
O15 C11 1.247(10) . ?
N1 C2 1.442(12) . ?
N1 C4 1.288(11) . ?
N2 C7 1.55(3) . ?
N2 C9 1.381(19) . ?
N3 C12 1.448(12) . ?
N3 C14 1.395(11) . ?
N4 C17 1.449(11) . ?
N4 C19 1.348(10) . ?
C1 C2 1.499(11) . ?
C2 C3 1.479(12) . ?
C4 C5 1.530(14) . ?
C6 C7 1.49(3) . ?
C7 C8 1.521(19) . ?
C9 C10 1.50(2) . ?
C11 C12 1.572(12) . ?
C12 C13 1.529(12) . ?
C14 C15 1.466(13) . ?
C16 C17 1.536(13) . ?
C17 C18 1.492(13) . ?
C19 C20 1.472(12) . ?
Cl2 O22 1.498(11) . ?
Cl2 O23 1.425(9) . ?
Cl2 O24 1.422(8) . ?
Cl2 O25 1.428(9) . ?
Cl1 O18 1.443(8) . ?
Cl1 O19 1.380(12) . ?
Cl1 O19 1.380(12) 15_445 ?
Cl1 O20 1.427(14) . ?
Cl1 O20 1.427(14) 15_445 ?
Cl1 O21 1.398(12) . ?
Cl1 O21 1.398(12) 15_445 ?
O19 O20 1.68(2) 15_445 ?
O19 O21 1.107(17) 15_445 ?
O20 O21 1.115(18) 15_445 ?

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
Y1 Y1 Y1 90.0 8_666 10_554 ?
Y2 Y1 Y1 136.04(2) . 10_554 ?
Y2 Y1 Y1 63.013(16) . 8_666 ?
Y3 Y1 Y1 134.26(2) . 8_666 ?
Y3 Y1 Y1 62.856(15) . 10_554 ?
Y3 Y1 Y2 159.25(2) . . ?
O2 Y1 Y1 119.96(13) . 10_554 ?
O2 Y1 Y1 103.57(13) . 8_666 ?
O2 Y1 Y2 46.29(12) . . ?
O2 Y1 Y3 121.63(12) . . ?
O2 Y1 O15 117.07(18) . . ?
O13 Y1 Y1 95.18(11) 8_666 10_554 ?
O13 Y1 Y1 35.91(12) 8_666 8_666 ?
O13 Y1 Y1 96.06(11) . 10_554 ?
O13 Y1 Y1 35.91(12) . 8_666 ?
O13 Y1 Y2 41.70(11) . . ?
O13 Y1 Y2 82.63(11) 8_666 . ?
O13 Y1 Y3 158.74(11) . . ?
O13 Y1 Y3 106.66(12) 8_666 . ?
O13 Y1 O2 128.92(16) 8_666 . ?
O13 Y1 O2 69.89(18) . . ?
O13 Y1 O13 70.66(18) 8_666 . ?
O13 Y1 O14 70.35(16) 8_666 . ?
O13 Y1 O14 74.74(16) . . ?
O13 Y1 O15 148.92(17) . . ?
O13 Y1 O15 84.12(17) 8_666 . ?
O13 Y1 O16 140.28(17) . 10_554 ?
O13 Y1 O16 147.37(17) 8_666 10_554 ?
O13 Y1 O17 118.63(16) . . ?
O13 Y1 O17 78.59(16) 8_666 . ?
O13 Y1 O17 80.34(16) . 10_554 ?
O13 Y1 O17 118.46(16) 8_666 10_554 ?
O14 Y1 Y1 75.33(11) . 8_666 ?
O14 Y1 Y1 164.66(11) . 10_554 ?
O14 Y1 Y2 39.71(12) . . ?
O14 Y1 Y3 125.10(12) . . ?
O14 Y1 O2 68.97(17) . . ?
O14 Y1 O15 79.95(17) . . ?
O15 Y1 Y1 104.23(12) . 10_554 ?
O15 Y1 Y1 119.77(13) . 8_666 ?
O15 Y1 Y2 119.05(12) . . ?
O15 Y1 Y3 46.06(12) . . ?
O16 Y1 Y1 74.87(11) 10_554 10_554 ?
O16 Y1 Y1 164.36(11) 10_554 8_666 ?
O16 Y1 Y2 126.16(11) 10_554 . ?
O16 Y1 Y3 41.01(11) 10_554 . ?
O16 Y1 O2 81.31(16) 10_554 . ?
O16 Y1 O14 120.05(15) 10_554 . ?
O16 Y1 O15 68.99(18) 10_554 . ?
O17 Y1 Y1 95.20(12) 10_554 8_666 ?
O17 Y1 Y1 35.11(11) 10_554 10_554 ?
O17 Y1 Y1 35.43(12) . 10_554 ?
O17 Y1 Y1 94.36(12) . 8_666 ?
O17 Y1 Y2 109.38(11) 10_554 . ?
O17 Y1 Y2 157.35(12) . . ?
O17 Y1 Y3 82.93(11) 10_554 . ?
O17 Y1 Y3 42.09(12) . . ?
O17 Y1 O2 150.27(17) . . ?
O17 Y1 O2 85.05(17) 10_554 . ?
O17 Y1 O14 139.60(17) . . ?
O17 Y1 O14 148.76(17) 10_554 . ?
O17 Y1 O15 128.97(16) 10_554 . ?
O17 Y1 O15 71.59(17) . . ?
O17 Y1 O16 75.66(16) . 10_554 ?
O17 Y1 O16 70.20(17) 10_554 10_554 ?
O17 Y1 O17 69.69(19) . 10_554 ?
Y1 Y2 Y1 61.43(2) . 8_666 ?
Y1 Y2 Y2 55.116(14) 8_666 8_666 ?
Y1 Y2 Y2 62.418(16) . 8_666 ?
O1W Y2 Y1 101.30(13) . . ?
O1W Y2 Y1 151.21(13) . 8_666 ?
O1W Y2 Y2 97.04(13) . 8_666 ?
O1W Y2 O2 77.33(18) . . ?
O1W Y2 O13 140.53(18) . . ?
O2 Y2 Y1 42.10(11) . . ?
O2 Y2 Y1 98.41(11) . 8_666 ?
O2 Y2 Y2 99.36(12) . 8_666 ?
O3 Y2 Y1 126.22(15) . 8_666 ?
O3 Y2 Y1 112.88(14) . . ?
O3 Y2 Y2 174.44(15) . 8_666 ?
O3 Y2 O1W 80.7(2) . . ?
O3 Y2 O2 75.20(19) . . ?
O3 Y2 O8 74.9(2) . 8_666 ?
O3 Y2 O13 102.60(18) . . ?
O3 Y2 O14 139.32(19) . . ?
O3 Y2 O14 150.6(2) . 8_666 ?
O8 Y2 Y1 67.48(13) 8_666 8_666 ?
O8 Y2 Y1 120.20(13) 8_666 . ?
O8 Y2 Y2 109.85(14) 8_666 8_666 ?
O8 Y2 O1W 137.38(19) 8_666 . ?
O8 Y2 O2 127.23(18) 8_666 . ?
O8 Y2 O13 79.57(18) 8_666 . ?
O8 Y2 O14 75.80(18) 8_666 8_666 ?
O12 Y2 Y1 108.95(14) . 8_666 ?
O12 Y2 Y1 147.60(14) . . ?
O12 Y2 Y2 86.39(14) . 8_666 ?
O12 Y2 O1W 72.46(19) . . ?
O12 Y2 O2 149.73(18) . . ?
O12 Y2 O3 97.73(19) . . ?
O12 Y2 O8 76.81(19) . 8_666 ?
O12 Y2 O13 143.40(18) . . ?
O12 Y2 O14 77.86(17) . 8_666 ?
O12 Y2 O14 107.77(18) . . ?
O13 Y2 Y1 40.66(12) . . ?
O13 Y2 Y1 35.16(12) . 8_666 ?
O13 Y2 Y2 75.82(11) . 8_666 ?
O13 Y2 O2 66.02(17) . . ?
O14 Y2 Y1 35.70(11) 8_666 8_666 ?
O14 Y2 Y1 80.22(11) 8_666 . ?
O14 Y2 Y1 74.70(11) . 8_666 ?
O14 Y2 Y1 41.02(11) . . ?
O14 Y2 Y2 34.06(12) 8_666 8_666 ?
O14 Y2 Y2 35.19(12) . 8_666 ?
O14 Y2 O1W 77.57(17) . . ?
O14 Y2 O1W 123.99(17) 8_666 . ?
O14 Y2 O2 66.72(17) . . ?
O14 Y2 O2 122.32(16) 8_666 . ?
O14 Y2 O8 140.97(18) . 8_666 ?
O14 Y2 O13 74.97(16) . . ?
O14 Y2 O13 69.45(16) 8_666 . ?
O14 Y2 O14 67.81(19) . 8_666 ?
Y1 Y3 Y1 62.50(2) . 10_554 ?
Y1 Y3 Y3 54.332(16) 10_554 10_554 ?
Y1 Y3 Y3 62.427(16) . 10_554 ?
O1 Y3 Y1 118.81(14) 10_554 . ?
O1 Y3 Y1 66.13(13) 10_554 10_554 ?
O1 Y3 Y3 109.50(14) 10_554 10_554 ?
O1 Y3 O2W 140.0(2) 10_554 . ?
O1 Y3 O15 127.35(19) 10_554 . ?
O1 Y3 O17 77.59(17) 10_554 . ?
O2W Y3 Y1 147.78(16) . 10_554 ?
O2W Y3 Y1 100.67(15) . . ?
O2W Y3 Y3 93.84(16) . 10_554 ?
O2W Y3 O15 77.4(2) . . ?
O6 Y3 Y1 111.0(3) . 10_554 ?
O6 Y3 Y1 154.7(4) . . ?
O6 Y3 Y3 93.5(4) . 10_554 ?
O6 Y3 O1 74.6(4) . 10_554 ?
O6 Y3 O2W 71.8(4) . . ?
O6 Y3 O15 147.4(4) . . ?
O6 Y3 O16 81.9(4) . . ?
O6 Y3 O16 113.9(4) . 10_554 ?
O6 Y3 O17 144.3(4) . . ?
O9 Y3 Y1 111.59(17) . . ?
O9 Y3 Y1 127.23(17) . 10_554 ?
O9 Y3 Y3 173.08(16) . 10_554 ?
O9 Y3 O1 76.1(2) . 10_554 ?
O9 Y3 O2W 83.7(2) . . ?
O9 Y3 O6 91.9(4) . . ?
O9 Y3 O15 73.9(2) . . ?
O9 Y3 O16 138.42(19) . 10_554 ?
O9 Y3 O16 151.53(19) . . ?
O9 Y3 O17 102.8(2) . . ?
O15 Y3 Y1 100.82(11) . 10_554 ?
O15 Y3 Y1 42.64(12) . . ?
O15 Y3 Y3 99.27(12) . 10_554 ?
O16 Y3 Y1 74.86(12) 10_554 10_554 ?
O16 Y3 Y1 41.63(12) 10_554 . ?
O16 Y3 Y1 35.53(12) . 10_554 ?
O16 Y3 Y1 81.43(11) . . ?
O16 Y3 Y3 34.20(11) . 10_554 ?
O16 Y3 Y3 34.80(12) 10_554 10_554 ?
O16 Y3 O1 75.42(18) . 10_554 ?
O16 Y3 O1 140.13(17) 10_554 10_554 ?
O16 Y3 O2W 75.01(19) 10_554 . ?
O16 Y3 O2W 119.8(2) . . ?
O16 Y3 O15 124.00(16) . . ?
O16 Y3 O15 66.88(17) 10_554 . ?
O16 Y3 O16 67.97(18) 10_554 . ?
O16 Y3 O17 75.43(16) 10_554 . ?
O16 Y3 O17 69.70(16) . . ?
O17 Y3 Y1 35.51(12) . 10_554 ?
O17 Y3 Y1 41.22(11) . . ?
O17 Y3 Y3 75.12(12) . 10_554 ?
O17 Y3 O2W 141.34(19) . . ?
O17 Y3 O15 68.33(16) . . ?
O3W Y4 O3W 138.2(3) 8_666 . ?
O4W Y4 O3W 73.8(3) 8_666 . ?
O4W Y4 O3W 73.8(3) . 8_666 ?
O4W Y4 O3W 144.7(4) . . ?
O4W Y4 O3W 144.7(4) 8_666 8_666 ?
O4W Y4 O4W 82.5(5) . 8_666 ?
O5W Y4 O3W 117.6(4) . . ?
O5W Y4 O3W 78.5(4) 8_666 . ?
O5W Y4 O3W 117.6(4) 8_666 8_666 ?
O5W Y4 O3W 78.5(4) . 8_666 ?
O5W Y4 O4W 70.8(5) . 8_666 ?
O5W Y4 O4W 76.9(4) . . ?
O5W Y4 O4W 76.9(4) 8_666 8_666 ?
O5W Y4 O4W 70.8(5) 8_666 . ?
O5W Y4 O5W 136.7(6) . 8_666 ?
O10 Y4 O3W 73.2(2) . . ?
O10 Y4 O3W 73.2(2) 8_666 8_666 ?
O10 Y4 O3W 75.9(2) 8_666 . ?
O10 Y4 O3W 75.9(2) . 8_666 ?
O10 Y4 O4W 110.4(3) . 8_666 ?
O10 Y4 O4W 110.4(3) 8_666 . ?
O10 Y4 O4W 141.0(4) 8_666 8_666 ?
O10 Y4 O4W 141.0(4) . . ?
O10 Y4 O5W 73.4(3) . . ?
O10 Y4 O5W 146.8(4) . 8_666 ?
O10 Y4 O5W 73.4(3) 8_666 8_666 ?
O10 Y4 O5W 146.8(4) 8_666 . ?
O10 Y4 O10 83.2(3) 8_666 . ?
C1 O1 Y3 145.3(5) . 10_554 ?
Y1 O2 Y2 91.61(17) . . ?
C1 O2 Y1 130.4(4) . . ?
C1 O2 Y2 134.1(5) . . ?
C4 O3 Y2 150.6(5) . . ?
C9 O6 Y3 139.4(12) . . ?
C11 O8 Y2 141.5(5) . 8_666 ?
C14 O9 Y3 161.1(6) . . ?
C16 O10 Y4 143.1(6) . . ?
C19 O12 Y2 146.0(5) . . ?
Y1 O13 Y1 108.18(18) 8_666 . ?
Y1 O13 Y2 97.64(18) . . ?
Y1 O13 Y2 108.83(18) 8_666 . ?
Y1 O14 Y2 108.52(18) . 8_666 ?
Y2 O14 Y1 99.27(18) . . ?
Y2 O14 Y2 110.75(19) . 8_666 ?
Y1 O15 Y3 91.29(17) . . ?
C11 O15 Y1 130.3(5) . . ?
C11 O15 Y3 134.6(5) . . ?
Y1 O16 Y3 108.8(2) 10_554 . ?
Y3 O16 Y1 97.35(17) 10_554 10_554 ?
Y3 O16 Y3 111.00(18) 10_554 . ?
Y1 O17 Y1 109.46(19) . 10_554 ?
Y1 O17 Y3 96.69(16) . . ?
Y1 O17 Y3 108.59(19) 10_554 . ?
C4 N1 C2 121.4(8) . . ?
C9 N2 C7 120.9(17) . . ?
C14 N3 C12 122.8(8) . . ?
C19 N4 C17 122.5(7) . . ?
O1 C1 O2 123.4(7) . . ?
O1 C1 C2 117.5(7) . . ?
O2 C1 C2 118.9(7) . . ?
N1 C2 C1 110.5(7) . . ?
N1 C2 C3 110.6(8) . . ?
C3 C2 C1 111.4(7) . . ?
O3 C4 N1 122.1(9) . . ?
O3 C4 C5 120.1(8) . . ?
N1 C4 C5 117.8(8) . . ?
O4 C6 C7 116.3(18) . . ?
O5 C6 O4 116(2) . . ?
O5 C6 C7 127(2) . . ?
C6 C7 N2 99.4(17) . . ?
C6 C7 C8 102.7(16) . . ?
C8 C7 N2 120.6(18) . . ?
O6 C9 C10 120.5(17) . . ?
N2 C9 O6 112.6(17) . . ?
N2 C9 C10 126.1(18) . . ?
O8 C11 O15 127.3(8) . . ?
O8 C11 C12 114.4(7) . . ?
O15 C11 C12 118.3(8) . . ?
N3 C12 C11 109.4(7) . . ?
N3 C12 C13 108.9(8) . . ?
C13 C12 C11 112.5(7) . . ?
O9 C14 N3 117.7(8) . . ?
O9 C14 C15 121.7(8) . . ?
N3 C14 C15 120.6(9) . . ?
O10 C16 C17 116.1(8) . . ?
O11 C16 O10 124.0(9) . . ?
O11 C16 C17 119.9(7) . . ?
N4 C17 C16 110.6(7) . . ?
N4 C17 C18 110.4(8) . . ?
C18 C17 C16 108.9(7) . . ?
O12 C19 N4 120.2(7) . . ?
O12 C19 C20 122.6(7) . . ?
N4 C19 C20 117.0(7) . . ?
O23 Cl2 O22 104.2(5) . . ?
O23 Cl2 O25 112.4(6) . . ?
O24 Cl2 O22 101.5(6) . . ?
O24 Cl2 O23 114.4(5) . . ?
O24 Cl2 O25 115.7(5) . . ?
O25 Cl2 O22 107.1(6) . . ?
O19 Cl1 O18 115.8(5) 15_445 . ?
O19 Cl1 O18 115.8(5) . . ?
O19 Cl1 O19 128.4(10) . 15_445 ?
O19 Cl1 O20 73.3(8) . 15_445 ?
O19 Cl1 O20 92.3(9) . . ?
O19 Cl1 O20 73.3(8) 15_445 . ?
O19 Cl1 O20 92.3(9) 15_445 15_445 ?
O19 Cl1 O21 47.0(7) 15_445 . ?
O19 Cl1 O21 109.9(7) . . ?
O19 Cl1 O21 47.0(7) . 15_445 ?
O19 Cl1 O21 109.9(7) 15_445 15_445 ?
O20 Cl1 O18 106.5(5) 15_445 . ?
O20 Cl1 O18 106.5(5) . . ?
O20 Cl1 O20 147.1(10) . 15_445 ?
O21 Cl1 O18 113.1(5) . . ?
O21 Cl1 O18 113.1(5) 15_445 . ?
O21 Cl1 O20 46.5(8) . 15_445 ?
O21 Cl1 O20 117.8(8) . . ?
O21 Cl1 O20 117.8(8) 15_445 15_445 ?
O21 Cl1 O20 46.5(8) 15_445 . ?
O21 Cl1 O21 133.8(10) . 15_445 ?
Cl1 O19 O20 54.6(7) . 15_445 ?
O21 O19 Cl1 67.4(10) 15_445 . ?
O21 O19 O20 119.3(12) 15_445 15_445 ?
Cl1 O20 O19 52.0(7) . 15_445 ?
O21 O20 Cl1 65.4(10) 15_445 . ?
O21 O20 O19 107.4(13) 15_445 15_445 ?
O19 O21 Cl1 65.6(10) 15_445 . ?
O19 O21 O20 131.4(16) 15_445 15_445 ?
O20 O21 Cl1 68.1(10) 15_445 . ?

_platon_squeeze_details          ?
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 -0.011 -0.003 0.440 14940 4917 ' '
2 0.070 0.750 0.125 8 0 ' '
3 0.122 0.750 0.125 6 -1 ' '
4 0.250 0.570 0.375 8 -1 ' '
5 0.250 0.622 0.375 6 -1 ' '
6 0.250 0.885 0.875 8 -1 ' '
7 0.250 0.937 0.875 6 0 ' '
8 0.385 0.750 0.625 8 -1 ' '
9 0.436 0.750 0.625 6 -1 ' '
10 0.570 0.250 0.625 8 0 ' '
11 0.622 0.250 0.625 6 -1 ' '
12 0.750 0.070 0.875 8 -1 ' '
13 0.750 0.122 0.875 6 -1 ' '
14 0.750 0.385 0.375 8 -1 ' '
15 0.750 0.437 0.375 6 0 ' '
16 0.885 0.250 0.125 8 -1 ' '
17 0.936 0.250 0.125 6 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D-Dy14
_database_code_depnum_ccdc_archive 'CCDC 2094452'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui University
China
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H112 Dy14 N16 O84, 6(Cl O4)'
_chemical_formula_sum            'C80 H318 Cl10 Dy14 N16 O191'
_chemical_formula_weight         7190.98
_chemical_absolute_configuration ?
_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'
H H 0.0000 0.0000 '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'
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           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   31.0353(11)
_cell_length_b                   31.0353(11)
_cell_length_c                   31.3981(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30242(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36660
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.77
_cell_measurement_theta_min      4.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.819
_exptl_absorpt_correction_T_max  0.0921
_exptl_absorpt_correction_T_min  0.0062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14128
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_unetI/netI     0.1071
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32609
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.708
_diffrn_reflns_theta_min         4.006
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                11350
_reflns_number_total             13871
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.673
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.228
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.108(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         13871
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.062
_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)+(0.1941P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2673
_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
2. Restrained distances
 C10-C9 = O6-C9 = N2-C9 = C14-C15 = N3-C14 = O9-C14
 1.5 with sigma of 0.02
 O5-C6
 1.2 with sigma of 0.02
 C8-C7
 1.5 with sigma of 0.02
 O5-O4
 2.2 with sigma of 0.02
3. Restrained planarity
 O4, O5, C6, C7
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim O6 \\sim N2 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10:
within 1.7A with sigma of 0.0004 and sigma for terminal atoms of 0.0008
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1W)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O3W) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O8) \\sim Ueq,
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq,
Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O18) \\sim Ueq,
Uanis(O19) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O19(0.5) O20(0.5) O21(0.5)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C12(H12), C17(H17)
6.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_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
Dy1 Dy 0.45588(3) 0.54295(3) 0.43910(3) 0.0361(3) Uani 1 1 d . U . . .
Dy2 Dy 0.35525(3) 0.55790(3) 0.49187(4) 0.0403(3) Uani 1 1 d . U . . .
Dy3 Dy 0.53602(3) 0.55098(4) 0.35891(4) 0.0444(3) Uani 1 1 d . U . . .
Dy4 Dy 0.22768(4) 0.77232(4) 0.500000 0.0920(10) Uani 1 2 d S TU P . .
O1 O 0.3921(5) 0.4688(5) 0.3756(5) 0.052(3) Uani 1 1 d . U . . .
O1W O 0.3152(5) 0.5955(5) 0.4376(5) 0.054(3) Uani 1 1 d . U . . .
O2 O 0.3837(5) 0.5233(5) 0.4213(5) 0.053(3) Uani 1 1 d . U . . .
O2W O 0.4963(6) 0.5861(6) 0.3037(5) 0.065(4) Uani 1 1 d . U . . .
O3 O 0.3057(5) 0.5045(5) 0.4756(5) 0.060(3) Uani 1 1 d . U . . .
O3W O 0.2977(8) 0.8039(6) 0.5125(7) 0.087(6) Uani 1 1 d . U . . .
O4 O 0.5344(11) 0.4531(10) 0.1845(11) 0.131(3) Uani 1 1 d D U . . .
O4W O 0.1628(12) 0.7884(12) 0.4659(12) 0.153(13) Uani 1 1 d . U . . .
O5 O 0.5578(11) 0.5152(10) 0.1610(11) 0.130(3) Uani 1 1 d D U . . .
O5W O 0.1819(14) 0.7591(14) 0.5635(13) 0.158(13) Uani 1 1 d . U . . .
O6 O 0.5680(10) 0.5346(11) 0.2970(11) 0.130(3) Uani 1 1 d D U . . .
O8 O 0.4759(5) 0.6587(4) 0.4435(5) 0.050(3) Uani 1 1 d . U . . .
O9 O 0.5704(6) 0.6147(5) 0.3628(6) 0.069(3) Uani 1 1 d D U . . .
O10 O 0.2599(5) 0.7305(5) 0.5471(5) 0.057(3) Uani 1 1 d . U . . .
O11 O 0.3325(5) 0.7300(5) 0.5478(5) 0.059(3) Uani 1 1 d . U . . .
O12 O 0.3093(5) 0.6032(5) 0.5268(5) 0.054(3) Uani 1 1 d . U . . .
O13 O 0.4216(4) 0.5185(4) 0.5020(4) 0.039(3) Uani 1 1 d . U . . .
O14 O 0.4082(4) 0.6000(4) 0.4578(4) 0.046(3) Uani 1 1 d . U . . .
O15 O 0.4872(5) 0.6013(5) 0.4005(5) 0.057(3) Uani 1 1 d . U . . .
O16 O 0.5334(4) 0.4758(5) 0.3663(4) 0.049(3) Uani 1 1 d . U . . .
O17 O 0.5297(4) 0.5303(4) 0.4323(4) 0.040(3) Uani 1 1 d . U . . .
N1 N 0.3041(6) 0.4577(7) 0.4213(7) 0.060(3) Uani 1 1 d . U . . .
N2 N 0.6079(14) 0.5202(14) 0.2322(12) 0.130(3) Uani 1 1 d D U . . .
N3 N 0.5476(7) 0.6819(7) 0.3824(7) 0.066(3) Uani 1 1 d D U . . .
N4 N 0.2639(6) 0.6440(7) 0.5659(6) 0.057(3) Uani 1 1 d . U . . .
C1 C 0.3683(7) 0.4958(7) 0.3962(7) 0.053(2) Uani 1 1 d . U . . .
C2 C 0.3203(8) 0.4938(8) 0.3885(8) 0.059(3) Uani 1 1 d . U . . .
H2 H 0.306833 0.521612 0.394774 0.070 Uiso 1 1 calc R . . . .
C3 C 0.3086(8) 0.4795(9) 0.3483(8) 0.062(4) Uani 1 1 d . U . . .
H3A H 0.278181 0.474039 0.347610 0.094 Uiso 1 1 calc GR . . . .
H3B H 0.323888 0.453347 0.341828 0.094 Uiso 1 1 calc GR . . . .
H3C H 0.315730 0.501061 0.327562 0.094 Uiso 1 1 calc GR . . . .
C4 C 0.2976(8) 0.4680(8) 0.4609(8) 0.060(3) Uani 1 1 d . U . . .
C5 C 0.2787(9) 0.4350(9) 0.4861(9) 0.068(5) Uani 1 1 d . U . . .
H5A H 0.258788 0.447575 0.505921 0.102 Uiso 1 1 calc GR . . . .
H5B H 0.300868 0.420004 0.501430 0.102 Uiso 1 1 calc GR . . . .
H5C H 0.263697 0.415124 0.467968 0.102 Uiso 1 1 calc GR . . . .
C6 C 0.5579(16) 0.4853(14) 0.1861(13) 0.130(3) Uani 1 1 d D U . . .
C7 C 0.5881(16) 0.4773(17) 0.2264(16) 0.130(3) Uani 1 1 d D U . . .
H7 H 0.574173 0.464911 0.251584 0.156 Uiso 1 1 calc R . . . .
C8 C 0.6194(16) 0.4487(16) 0.2035(16) 0.130(3) Uani 1 1 d D U . . .
H8A H 0.644059 0.443705 0.221185 0.196 Uiso 1 1 calc GR . . . .
H8B H 0.628293 0.462409 0.177501 0.196 Uiso 1 1 calc GR . . . .
H8C H 0.605708 0.421757 0.196993 0.196 Uiso 1 1 calc GR . . . .
C9 C 0.6062(14) 0.5463(14) 0.2719(13) 0.130(3) Uani 1 1 d D U . . .
C10 C 0.6229(16) 0.5899(13) 0.2846(16) 0.130(3) Uani 1 1 d D U . . .
H10A H 0.647826 0.596771 0.267740 0.195 Uiso 1 1 calc R . . . .
H10B H 0.600976 0.611120 0.279876 0.195 Uiso 1 1 calc R . . . .
H10C H 0.630681 0.589522 0.314155 0.195 Uiso 1 1 calc R . . . .
C11 C 0.4864(8) 0.6395(7) 0.4086(7) 0.055(2) Uani 1 1 d . U . . .
C12 C 0.5022(8) 0.6737(8) 0.3743(8) 0.061(3) Uani 1 1 d . U . . .
H12 H 0.499802 0.660329 0.346163 0.073 Uiso 1 1 calc R . . . .
C13 C 0.4821(9) 0.7137(8) 0.3723(9) 0.065(5) Uani 1 1 d . U . . .
H13A H 0.488480 0.727030 0.345377 0.098 Uiso 1 1 calc GR . . . .
H13B H 0.492557 0.731690 0.394929 0.098 Uiso 1 1 calc GR . . . .
H13C H 0.451555 0.710100 0.375055 0.098 Uiso 1 1 calc GR . . . .
C14 C 0.5834(7) 0.6546(7) 0.3778(9) 0.069(3) Uani 1 1 d D U . A 1
C15 C 0.6276(7) 0.6644(10) 0.3807(10) 0.076(5) Uani 1 1 d D U . . .
H15A H 0.643672 0.638315 0.384866 0.115 Uiso 1 1 calc GR . . A .
H15B H 0.632310 0.683382 0.404421 0.115 Uiso 1 1 calc GR . . A .
H15C H 0.636873 0.678189 0.354962 0.115 Uiso 1 1 calc GR . . A .
C16 C 0.2979(8) 0.7141(8) 0.5560(7) 0.056(3) Uani 1 1 d . U . . .
C17 C 0.2957(8) 0.6727(8) 0.5819(8) 0.058(3) Uani 1 1 d . U . . .
H17 H 0.323669 0.658350 0.578804 0.069 Uiso 1 1 calc R . . . .
C18 C 0.2880(8) 0.6791(9) 0.6304(8) 0.064(4) Uani 1 1 d . U . . .
H18A H 0.285286 0.651490 0.643912 0.097 Uiso 1 1 calc GR . . . .
H18B H 0.262090 0.695379 0.634682 0.097 Uiso 1 1 calc GR . . . .
H18C H 0.311958 0.694365 0.642566 0.097 Uiso 1 1 calc GR . . . .
C19 C 0.2732(7) 0.6112(8) 0.5397(8) 0.055(3) Uani 1 1 d . U . . .
C20 C 0.2367(8) 0.5844(9) 0.5237(8) 0.061(4) Uani 1 1 d . U . . .
H20A H 0.213197 0.602848 0.515664 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.227334 0.565112 0.545770 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.245929 0.568053 0.499438 0.092 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.3763(3) 0.6099(3) 0.3327(2) 0.086(2) Uani 1 1 d . U . . .
O22 O 0.3349(8) 0.5987(9) 0.3466(7) 0.100(5) Uani 1 1 d . U . . .
O23 O 0.3932(8) 0.6318(8) 0.3694(7) 0.096(5) Uani 1 1 d . U . . .
O24 O 0.3960(8) 0.5708(9) 0.3239(7) 0.097(5) Uani 1 1 d . U . . .
O25 O 0.3664(9) 0.6365(9) 0.2996(7) 0.103(5) Uani 1 1 d . U . . .
Cl1 Cl 0.60288(17) 0.60288(17) 0.500000 0.0576(15) Uani 1 2 d S TU P . .
O18 O 0.6359(6) 0.6359(6) 0.500000 0.061(4) Uani 1 2 d S TU P . .
O19 O 0.6128(10) 0.5657(10) 0.4783(11) 0.057(3) Uani 0.5 1 d . U . . .
O20 O 0.5907(11) 0.5924(11) 0.5396(11) 0.061(3) Uani 0.5 1 d . U . . .
O21 O 0.5633(10) 0.6181(10) 0.4867(11) 0.059(3) Uani 0.5 1 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
Dy1 Dy1 3.8222(18) 10_554 ?
Dy1 Dy1 3.825(2) 8_666 ?
Dy1 Dy2 3.5658(14) . ?
Dy1 Dy3 3.5480(15) . ?
Dy1 O2 2.388(15) . ?
Dy1 O13 2.295(13) 8_666 ?
Dy1 O13 2.368(14) . ?
Dy1 O14 2.380(12) . ?
Dy1 O15 2.385(15) . ?
Dy1 O16 2.384(13) 10_554 ?
Dy1 O17 2.328(13) 10_554 ?
Dy1 O17 2.333(13) . ?
Dy2 Dy2 3.846(2) 8_666 ?
Dy2 O1W 2.410(16) . ?
Dy2 O2 2.614(15) . ?
Dy2 O3 2.318(17) . ?
Dy2 O8 2.325(15) 8_666 ?
Dy2 O12 2.284(14) . ?
Dy2 O13 2.417(11) . ?
Dy2 O14 2.352(14) 8_666 ?
Dy2 O14 2.357(14) . ?
Dy3 Dy3 3.874(2) 10_554 ?
Dy3 O1 2.373(14) 10_554 ?
Dy3 O2W 2.390(17) . ?
Dy3 O6 2.24(3) . ?
Dy3 O9 2.252(17) . ?
Dy3 O15 2.536(16) . ?
Dy3 O16 2.346(15) . ?
Dy3 O16 2.320(14) 10_554 ?
Dy3 O17 2.401(13) . ?
Dy4 O3W 2.41(2) 8_666 ?
Dy4 O3W 2.41(2) . ?
Dy4 O4W 2.34(3) . ?
Dy4 O4W 2.34(3) 8_666 ?
Dy4 O5W 2.48(4) 8_666 ?
Dy4 O5W 2.48(4) . ?
Dy4 O10 2.207(15) 8_666 ?
Dy4 O10 2.207(15) . ?
O1 C1 1.29(3) . ?
O2 C1 1.26(3) . ?
O3 C4 1.25(3) . ?
O4 C6 1.24(5) . ?
O5 C6 1.22(3) . ?
O6 C9 1.47(3) . ?
O8 C11 1.29(3) . ?
O9 C14 1.38(2) . ?
O10 C16 1.31(3) . ?
O11 C16 1.21(3) . ?
O12 C19 1.22(3) . ?
O15 C11 1.21(3) . ?
N1 C2 1.60(3) . ?
N1 C4 1.30(3) . ?
N2 C7 1.47(6) . ?
N2 C9 1.49(3) . ?
N3 C12 1.45(3) . ?
N3 C14 1.40(2) . ?
N4 C17 1.42(3) . ?
N4 C19 1.34(3) . ?
C1 C2 1.51(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.39(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.42(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.60(7) . ?
C7 H7 0.9800 . ?
C7 C8 1.50(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.50(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.59(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.39(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.41(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.52(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.55(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.49(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cl2 O22 1.40(3) . ?
Cl2 O23 1.44(2) . ?
Cl2 O24 1.39(2) . ?
Cl2 O25 1.36(2) . ?
Cl1 O18 1.45(3) . ?
Cl1 O19 1.37(3) . ?
Cl1 O19 1.37(3) 15_445 ?
Cl1 O20 1.34(3) . ?
Cl1 O20 1.34(3) 15_445 ?
Cl1 O21 1.38(3) 15_445 ?
Cl1 O21 1.38(3) . ?
O19 O20 1.15(5) 15_445 ?
O19 O21 1.11(4) 15_445 ?
O20 O21 1.49(5) 15_445 ?

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 Dy1 Dy1 89.990(1) 10_554 8_666 ?
Dy2 Dy1 Dy1 62.77(3) . 8_666 ?
Dy2 Dy1 Dy1 135.92(4) . 10_554 ?
Dy3 Dy1 Dy1 63.04(3) . 10_554 ?
Dy3 Dy1 Dy1 134.61(4) . 8_666 ?
Dy3 Dy1 Dy2 159.17(4) . . ?
O2 Dy1 Dy1 104.2(4) . 8_666 ?
O2 Dy1 Dy1 119.6(4) . 10_554 ?
O2 Dy1 Dy2 47.1(4) . . ?
O2 Dy1 Dy3 120.7(4) . . ?
O13 Dy1 Dy1 95.6(3) . 10_554 ?
O13 Dy1 Dy1 35.5(3) 8_666 8_666 ?
O13 Dy1 Dy1 34.3(3) . 8_666 ?
O13 Dy1 Dy1 94.9(3) 8_666 10_554 ?
O13 Dy1 Dy2 82.4(3) 8_666 . ?
O13 Dy1 Dy2 42.3(3) . . ?
O13 Dy1 Dy3 158.3(3) . . ?
O13 Dy1 Dy3 107.2(3) 8_666 . ?
O13 Dy1 O2 72.0(5) . . ?
O13 Dy1 O2 129.5(5) 8_666 . ?
O13 Dy1 O13 68.8(5) 8_666 . ?
O13 Dy1 O14 70.1(4) 8_666 . ?
O13 Dy1 O14 75.8(4) . . ?
O13 Dy1 O15 84.5(5) 8_666 . ?
O13 Dy1 O15 148.2(5) . . ?
O13 Dy1 O16 141.7(5) . 10_554 ?
O13 Dy1 O16 147.3(5) 8_666 10_554 ?
O13 Dy1 O17 118.4(4) 8_666 10_554 ?
O13 Dy1 O17 79.2(4) 8_666 . ?
O14 Dy1 Dy1 164.6(3) . 10_554 ?
O14 Dy1 Dy1 75.6(3) . 8_666 ?
O14 Dy1 Dy2 40.9(3) . . ?
O14 Dy1 Dy3 123.9(3) . . ?
O14 Dy1 O2 70.4(5) . . ?
O14 Dy1 O15 79.3(5) . . ?
O14 Dy1 O16 120.4(4) . 10_554 ?
O15 Dy1 Dy1 119.8(4) . 8_666 ?
O15 Dy1 Dy1 103.7(4) . 10_554 ?
O15 Dy1 Dy2 119.7(4) . . ?
O15 Dy1 Dy3 45.6(4) . . ?
O15 Dy1 O2 117.3(5) . . ?
O16 Dy1 Dy1 74.3(3) 10_554 10_554 ?
O16 Dy1 Dy1 163.8(3) 10_554 8_666 ?
O16 Dy1 Dy2 126.9(3) 10_554 . ?
O16 Dy1 Dy3 40.4(3) 10_554 . ?
O16 Dy1 O2 81.1(5) 10_554 . ?
O16 Dy1 O15 69.0(5) 10_554 . ?
O17 Dy1 Dy1 94.8(3) . 8_666 ?
O17 Dy1 Dy1 35.0(3) 10_554 10_554 ?
O17 Dy1 Dy1 95.7(3) 10_554 8_666 ?
O17 Dy1 Dy1 34.9(3) . 10_554 ?
O17 Dy1 Dy2 109.8(3) 10_554 . ?
O17 Dy1 Dy2 157.5(3) . . ?
O17 Dy1 Dy3 82.5(3) 10_554 . ?
O17 Dy1 Dy3 42.2(3) . . ?
O17 Dy1 O2 149.0(5) . . ?
O17 Dy1 O2 84.8(5) 10_554 . ?
O17 Dy1 O13 81.3(4) 10_554 . ?
O17 Dy1 O13 117.6(4) . . ?
O17 Dy1 O14 150.3(4) 10_554 . ?
O17 Dy1 O14 139.2(5) . . ?
O17 Dy1 O15 128.0(5) 10_554 . ?
O17 Dy1 O15 71.4(5) . . ?
O17 Dy1 O16 74.6(4) . 10_554 ?
O17 Dy1 O16 69.3(4) 10_554 10_554 ?
O17 Dy1 O17 68.8(4) 10_554 . ?
Dy1 Dy2 Dy1 61.90(3) . 8_666 ?
Dy1 Dy2 Dy2 62.55(3) . 8_666 ?
Dy2 Dy2 Dy1 55.16(3) 8_666 8_666 ?
O1W Dy2 Dy1 150.9(4) . 8_666 ?
O1W Dy2 Dy1 100.7(4) . . ?
O1W Dy2 Dy2 96.7(4) . 8_666 ?
O1W Dy2 O2 76.9(5) . . ?
O1W Dy2 O13 141.0(5) . . ?
O2 Dy2 Dy1 42.0(3) . . ?
O2 Dy2 Dy1 98.9(3) . 8_666 ?
O2 Dy2 Dy2 99.4(4) . 8_666 ?
O3 Dy2 Dy1 126.0(4) . 8_666 ?
O3 Dy2 Dy1 112.7(4) . . ?
O3 Dy2 Dy2 174.5(4) . 8_666 ?
O3 Dy2 O1W 81.3(5) . . ?
O3 Dy2 O2 75.1(6) . . ?
O3 Dy2 O8 75.3(6) . 8_666 ?
O3 Dy2 O13 103.4(5) . . ?
O3 Dy2 O14 149.2(5) . 8_666 ?
O3 Dy2 O14 139.4(5) . . ?
O8 Dy2 Dy1 67.1(4) 8_666 8_666 ?
O8 Dy2 Dy1 120.6(3) 8_666 . ?
O8 Dy2 Dy2 109.3(4) 8_666 8_666 ?
O8 Dy2 O1W 137.7(5) 8_666 . ?
O8 Dy2 O2 128.1(5) 8_666 . ?
O8 Dy2 O13 79.3(5) 8_666 . ?
O8 Dy2 O14 140.9(5) 8_666 . ?
O8 Dy2 O14 74.0(5) 8_666 8_666 ?
O12 Dy2 Dy1 148.3(4) . . ?
O12 Dy2 Dy1 108.1(4) . 8_666 ?
O12 Dy2 Dy2 86.7(4) . 8_666 ?
O12 Dy2 O1W 73.7(5) . . ?
O12 Dy2 O2 150.5(5) . . ?
O12 Dy2 O3 97.6(6) . . ?
O12 Dy2 O8 75.1(5) . 8_666 ?
O12 Dy2 O13 141.3(5) . . ?
O12 Dy2 O14 108.2(5) . . ?
O12 Dy2 O14 76.8(5) . 8_666 ?
O13 Dy2 Dy1 34.1(3) . 8_666 ?
O13 Dy2 Dy1 41.3(3) . . ?
O13 Dy2 Dy2 75.0(3) . 8_666 ?
O13 Dy2 O2 67.4(4) . . ?
O14 Dy2 Dy1 81.5(3) 8_666 . ?
O14 Dy2 Dy1 75.2(3) . 8_666 ?
O14 Dy2 Dy1 35.7(3) 8_666 8_666 ?
O14 Dy2 Dy1 41.4(3) . . ?
O14 Dy2 Dy2 35.2(3) . 8_666 ?
O14 Dy2 Dy2 35.3(3) 8_666 8_666 ?
O14 Dy2 O1W 76.7(5) . . ?
O14 Dy2 O1W 124.3(5) 8_666 . ?
O14 Dy2 O2 123.6(5) 8_666 . ?
O14 Dy2 O2 66.9(5) . . ?
O14 Dy2 O13 75.3(4) . . ?
O14 Dy2 O13 68.6(4) 8_666 . ?
O14 Dy2 O14 69.2(5) 8_666 . ?
Dy1 Dy3 Dy1 61.95(3) . 10_554 ?
Dy1 Dy3 Dy3 62.49(3) . 10_554 ?
Dy1 Dy3 Dy3 54.61(3) 10_554 10_554 ?
O1 Dy3 Dy1 119.0(4) 10_554 . ?
O1 Dy3 Dy1 66.4(3) 10_554 10_554 ?
O1 Dy3 Dy3 109.4(4) 10_554 10_554 ?
O1 Dy3 O2W 139.7(5) 10_554 . ?
O1 Dy3 O15 127.3(5) 10_554 . ?
O1 Dy3 O17 78.2(5) 10_554 . ?
O2W Dy3 Dy1 148.3(4) . 10_554 ?
O2W Dy3 Dy1 100.7(4) . . ?
O2W Dy3 Dy3 94.3(5) . 10_554 ?
O2W Dy3 O15 77.6(5) . . ?
O2W Dy3 O17 140.9(5) . . ?
O6 Dy3 Dy1 111.4(9) . 10_554 ?
O6 Dy3 Dy1 155.5(9) . . ?
O6 Dy3 Dy3 94.0(9) . 10_554 ?
O6 Dy3 O1 73.5(10) . 10_554 ?
O6 Dy3 O2W 72.7(10) . . ?
O6 Dy3 O9 92.1(10) . . ?
O6 Dy3 O15 148.3(9) . . ?
O6 Dy3 O16 114.6(9) . 10_554 ?
O6 Dy3 O16 82.8(9) . . ?
O6 Dy3 O17 143.9(9) . . ?
O9 Dy3 Dy1 110.8(5) . . ?
O9 Dy3 Dy1 126.7(5) . 10_554 ?
O9 Dy3 Dy3 172.5(5) . 10_554 ?
O9 Dy3 O1 76.6(6) . 10_554 ?
O9 Dy3 O2W 83.3(7) . . ?
O9 Dy3 O15 73.4(6) . . ?
O9 Dy3 O16 138.6(6) . 10_554 ?
O9 Dy3 O16 152.3(6) . . ?
O9 Dy3 O17 102.8(5) . . ?
O15 Dy3 Dy1 99.6(3) . 10_554 ?
O15 Dy3 Dy1 42.2(3) . . ?
O15 Dy3 Dy3 99.1(4) . 10_554 ?
O16 Dy3 Dy1 80.6(3) . . ?
O16 Dy3 Dy1 41.7(3) 10_554 . ?
O16 Dy3 Dy1 35.6(3) . 10_554 ?
O16 Dy3 Dy1 74.0(3) 10_554 10_554 ?
O16 Dy3 Dy3 33.7(3) . 10_554 ?
O16 Dy3 Dy3 34.1(3) 10_554 10_554 ?
O16 Dy3 O1 75.8(5) . 10_554 ?
O16 Dy3 O1 139.3(5) 10_554 10_554 ?
O16 Dy3 O2W 120.4(6) . . ?
O16 Dy3 O2W 75.9(5) 10_554 . ?
O16 Dy3 O15 122.7(5) . . ?
O16 Dy3 O15 67.4(5) 10_554 . ?
O16 Dy3 O16 66.5(5) 10_554 . ?
O16 Dy3 O17 74.5(4) 10_554 . ?
O16 Dy3 O17 68.7(4) . . ?
O17 Dy3 Dy1 40.7(3) . . ?
O17 Dy3 Dy1 34.7(3) . 10_554 ?
O17 Dy3 Dy3 74.6(2) . 10_554 ?
O17 Dy3 O15 67.7(5) . . ?
O3W Dy4 O3W 139.1(8) . 8_666 ?
O3W Dy4 O5W 75.5(11) 8_666 . ?
O3W Dy4 O5W 116.8(11) 8_666 8_666 ?
O3W Dy4 O5W 116.8(11) . . ?
O3W Dy4 O5W 75.5(11) . 8_666 ?
O4W Dy4 O3W 76.6(11) 8_666 . ?
O4W Dy4 O3W 139.8(12) 8_666 8_666 ?
O4W Dy4 O3W 76.6(11) . 8_666 ?
O4W Dy4 O3W 139.8(12) . . ?
O4W Dy4 O4W 80.9(18) . 8_666 ?
O4W Dy4 O5W 84.8(14) . . ?
O4W Dy4 O5W 84.8(14) 8_666 8_666 ?
O4W Dy4 O5W 69.7(15) 8_666 . ?
O4W Dy4 O5W 69.7(15) . 8_666 ?
O5W Dy4 O5W 146.6(19) . 8_666 ?
O10 Dy4 O3W 76.4(7) . 8_666 ?
O10 Dy4 O3W 73.9(6) 8_666 8_666 ?
O10 Dy4 O3W 73.9(6) . . ?
O10 Dy4 O3W 76.4(7) 8_666 . ?
O10 Dy4 O4W 107.2(10) 8_666 . ?
O10 Dy4 O4W 145.5(12) 8_666 8_666 ?
O10 Dy4 O4W 107.2(10) . 8_666 ?
O10 Dy4 O4W 145.4(12) . . ?
O10 Dy4 O5W 67.9(10) 8_666 8_666 ?
O10 Dy4 O5W 143.1(10) . 8_666 ?
O10 Dy4 O5W 143.1(10) 8_666 . ?
O10 Dy4 O5W 67.9(10) . . ?
O10 Dy4 O10 85.3(8) 8_666 . ?
C1 O1 Dy3 144.7(14) . 10_554 ?
Dy1 O2 Dy2 90.8(5) . . ?
C1 O2 Dy1 132.5(14) . . ?
C1 O2 Dy2 133.1(15) . . ?
C4 O3 Dy2 149.8(16) . . ?
C9 O6 Dy3 140(3) . . ?
C11 O8 Dy2 140.4(14) . 8_666 ?
C14 O9 Dy3 160.4(16) . . ?
C16 O10 Dy4 141.0(16) . . ?
C19 O12 Dy2 149.3(16) . . ?
Dy1 O13 Dy1 110.2(5) 8_666 . ?
Dy1 O13 Dy2 109.8(5) 8_666 . ?
Dy1 O13 Dy2 96.4(4) . . ?
Dy2 O14 Dy1 97.6(5) . . ?
Dy2 O14 Dy1 109.1(5) 8_666 . ?
Dy2 O14 Dy2 109.5(5) 8_666 . ?
Dy1 O15 Dy3 92.2(5) . . ?
C11 O15 Dy1 128.9(15) . . ?
C11 O15 Dy3 136.2(15) . . ?
Dy3 O16 Dy1 97.9(6) 10_554 10_554 ?
Dy3 O16 Dy1 109.4(5) . 10_554 ?
Dy3 O16 Dy3 112.3(4) 10_554 . ?
Dy1 O17 Dy1 110.2(4) 10_554 . ?
Dy1 O17 Dy3 109.4(5) 10_554 . ?
Dy1 O17 Dy3 97.1(5) . . ?
C4 N1 C2 120(2) . . ?
C7 N2 C9 125(4) . . ?
C14 N3 C12 130(2) . . ?
C19 N4 C17 123.0(19) . . ?
O1 C1 C2 117.2(19) . . ?
O2 C1 O1 123(2) . . ?
O2 C1 C2 120(2) . . ?
N1 C2 H2 110.7 . . ?
C1 C2 N1 103.7(19) . . ?
C1 C2 H2 110.7 . . ?
C3 C2 N1 106(2) . . ?
C3 C2 C1 115(2) . . ?
C3 C2 H2 110.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 N1 123(2) . . ?
O3 C4 C5 122(2) . . ?
N1 C4 C5 115(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 C7 105(3) . . ?
O5 C6 O4 126(5) . . ?
O5 C6 C7 129(5) . . ?
N2 C7 C6 102(4) . . ?
N2 C7 H7 116.1 . . ?
N2 C7 C8 109(4) . . ?
C6 C7 H7 116.1 . . ?
C8 C7 C6 95(4) . . ?
C8 C7 H7 116.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C9 N2 110(3) . . ?
O6 C9 C10 111(3) . . ?
N2 C9 C10 134(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 C11 C12 110(2) . . ?
O15 C11 O8 129(2) . . ?
O15 C11 C12 120(2) . . ?
N3 C12 C11 107.3(19) . . ?
N3 C12 H12 107.6 . . ?
C11 C12 H12 107.6 . . ?
C13 C12 N3 107(2) . . ?
C13 C12 C11 119(2) . . ?
C13 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O9 C14 N3 110.2(18) . . ?
O9 C14 C15 120(2) . . ?
N3 C14 C15 129(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O10 C16 C17 114(2) . . ?
O11 C16 O10 126(2) . . ?
O11 C16 C17 120(2) . . ?
N4 C17 C16 112(2) . . ?
N4 C17 H17 107.0 . . ?
N4 C17 C18 109(2) . . ?
C16 C17 H17 107.0 . . ?
C16 C17 C18 115(2) . . ?
C18 C17 H17 107.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O12 C19 N4 124(2) . . ?
O12 C19 C20 118(2) . . ?
N4 C19 C20 118(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O22 Cl2 O23 101.7(15) . . ?
O24 Cl2 O22 104.4(17) . . ?
O24 Cl2 O23 114.5(13) . . ?
O25 Cl2 O22 100.5(15) . . ?
O25 Cl2 O23 114.0(17) . . ?
O25 Cl2 O24 118.4(15) . . ?
O19 Cl1 O18 115.8(13) 15_445 . ?
O19 Cl1 O18 115.8(13) . . ?
O19 Cl1 O19 128(3) 15_445 . ?
O19 Cl1 O21 47.6(19) . 15_445 ?
O19 Cl1 O21 109.7(19) 15_445 15_445 ?
O19 Cl1 O21 109.7(19) . . ?
O19 Cl1 O21 47.7(19) 15_445 . ?
O20 Cl1 O18 111.8(14) 15_445 . ?
O20 Cl1 O18 111.8(14) . . ?
O20 Cl1 O19 50(2) . 15_445 ?
O20 Cl1 O19 109(2) 15_445 15_445 ?
O20 Cl1 O19 50(2) 15_445 . ?
O20 Cl1 O19 109(2) . . ?
O20 Cl1 O20 136(3) . 15_445 ?
O20 Cl1 O21 66(2) . 15_445 ?
O20 Cl1 O21 66(2) 15_445 . ?
O20 Cl1 O21 96(2) 15_445 15_445 ?
O20 Cl1 O21 96(2) . . ?
O21 Cl1 O18 112.8(14) 15_445 . ?
O21 Cl1 O18 112.8(14) . . ?
O21 Cl1 O21 134(3) . 15_445 ?
O20 O19 Cl1 64(2) 15_445 . ?
O21 O19 Cl1 66(2) 15_445 . ?
O21 O19 O20 128(4) 15_445 15_445 ?
Cl1 O20 O21 58.0(19) . 15_445 ?
O19 O20 Cl1 67(2) 15_445 . ?
O19 O20 O21 116(3) 15_445 15_445 ?
Cl1 O21 O20 55.5(18) . 15_445 ?
O19 O21 Cl1 66(2) 15_445 . ?
O19 O21 O20 115(3) 15_445 15_445 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C1 O1 5(3) . . . . ?
Dy1 O2 C1 C2 -174.0(15) . . . . ?
Dy1 O15 C11 O8 15(4) . . . . ?
Dy1 O15 C11 C12 -168.9(15) . . . . ?
Dy2 O2 C1 O1 -146.9(17) . . . . ?
Dy2 O2 C1 C2 34(3) . . . . ?
Dy2 O3 C4 N1 -64(4) . . . . ?
Dy2 O3 C4 C5 119(3) . . . . ?
Dy2 O8 C11 O15 -14(4) 8_666 . . . ?
Dy2 O8 C11 C12 169.4(15) 8_666 . . . ?
Dy2 O12 C19 N4 170.8(19) . . . . ?
Dy2 O12 C19 C20 -13(5) . . . . ?
Dy3 O1 C1 O2 -7(4) 10_554 . . . ?
Dy3 O1 C1 C2 171.8(17) 10_554 . . . ?
Dy3 O6 C9 N2 178(3) . . . . ?
Dy3 O6 C9 C10 -22(7) . . . . ?
Dy3 O9 C14 N3 -58(6) . . . . ?
Dy3 O9 C14 C15 130(4) . . . . ?
Dy3 O15 C11 O8 -141(2) . . . . ?
Dy3 O15 C11 C12 35(3) . . . . ?
Dy4 O10 C16 O11 30(4) . . . . ?
Dy4 O10 C16 C17 -154.9(17) . . . . ?
O1 C1 C2 N1 86(2) . . . . ?
O1 C1 C2 C3 -29(3) . . . . ?
O2 C1 C2 N1 -95(3) . . . . ?
O2 C1 C2 C3 150(2) . . . . ?
O4 C6 C7 N2 -168(3) . . . . ?
O4 C6 C7 C8 82(4) . . . . ?
O5 C6 C7 N2 14(4) . . . . ?
O5 C6 C7 C8 -96(4) . . . . ?
O8 C11 C12 N3 85(2) . . . . ?
O8 C11 C12 C13 -37(3) . . . . ?
O10 C16 C17 N4 45(3) . . . . ?
O10 C16 C17 C18 -80(3) . . . . ?
O11 C16 C17 N4 -139(2) . . . . ?
O11 C16 C17 C18 96(3) . . . . ?
O15 C11 C12 N3 -92(3) . . . . ?
O15 C11 C12 C13 146(3) . . . . ?
C2 N1 C4 O3 -4(4) . . . . ?
C2 N1 C4 C5 173(2) . . . . ?
C4 N1 C2 C1 81(3) . . . . ?
C4 N1 C2 C3 -157(2) . . . . ?
C7 N2 C9 O6 -25(7) . . . . ?
C7 N2 C9 C10 -179(5) . . . . ?
C9 N2 C7 C6 124(5) . . . . ?
C9 N2 C7 C8 -137(5) . . . . ?
C12 N3 C14 O9 1(4) . . . . ?
C12 N3 C14 C15 171(3) . . . . ?
C14 N3 C12 C11 67(3) . . . . ?
C14 N3 C12 C13 -164(3) . . . . ?
C17 N4 C19 O12 -1(4) . . . . ?
C17 N4 C19 C20 -178(2) . . . . ?
C19 N4 C17 C16 98(3) . . . . ?
C19 N4 C17 C18 -134(2) . . . . ?
O18 Cl1 O19 O20 -98(2) . . . 15_445 ?
O18 Cl1 O19 O21 98(2) . . . 15_445 ?
O18 Cl1 O20 O19 106(2) . . . 15_445 ?
O18 Cl1 O20 O21 -106.4(16) . . . 15_445 ?
O18 Cl1 O21 O19 -105(2) . . . 15_445 ?
O18 Cl1 O21 O20 104.8(17) . . . 15_445 ?
O19 Cl1 O19 O20 82(2) 15_445 . . 15_445 ?
O19 Cl1 O19 O21 -82(2) 15_445 . . 15_445 ?
O19 Cl1 O20 O19 -125(3) . . . 15_445 ?
O19 Cl1 O20 O21 148(3) 15_445 . . 15_445 ?
O19 Cl1 O20 O21 23(2) . . . 15_445 ?
O19 Cl1 O21 O19 125(3) . . . 15_445 ?
O19 Cl1 O21 O20 -26(2) . . . 15_445 ?
O19 Cl1 O21 O20 -150(3) 15_445 . . 15_445 ?
O20 Cl1 O19 O20 136(3) . . . 15_445 ?
O20 Cl1 O19 O21 -164(3) 15_445 . . 15_445 ?
O20 Cl1 O19 O21 -29(3) . . . 15_445 ?
O20 Cl1 O20 O19 -74(2) 15_445 . . 15_445 ?
O20 Cl1 O20 O21 73.6(16) 15_445 . . 15_445 ?
O20 Cl1 O21 O19 12(3) . . . 15_445 ?
O20 Cl1 O21 O19 150(3) 15_445 . . 15_445 ?
O20 Cl1 O21 O20 -138(3) . . . 15_445 ?
O21 Cl1 O19 O20 31(3) . . . 15_445 ?
O21 Cl1 O19 O20 164(3) 15_445 . . 15_445 ?
O21 Cl1 O19 O21 -133(3) . . . 15_445 ?
O21 Cl1 O20 O19 -12(3) . . . 15_445 ?
O21 Cl1 O20 O19 -148(3) 15_445 . . 15_445 ?
O21 Cl1 O20 O21 136(3) . . . 15_445 ?
O21 Cl1 O21 O19 75(2) 15_445 . . 15_445 ?
O21 Cl1 O21 O20 -75.2(17) 15_445 . . 15_445 ?

_platon_squeeze_details          ?
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 0.358 0.089 0.139 15518 4601 ' '
2 0.750 0.099 0.875 15 -2 ' '
3 0.901 0.250 0.125 15 -2 ' '
4 0.599 0.250 0.625 15 -2 ' '
5 0.750 0.401 0.375 15 -2 ' '
6 0.250 0.599 0.375 15 -2 ' '
7 0.099 0.750 0.125 15 -2 ' '
8 0.401 0.750 0.625 15 -2 ' '
9 0.250 0.901 0.875 15 -2 ' '

_platon_squeeze_void_probe_radius 1.20
# D-Dy14 RESULTS (APPEND TO CIF)
_vrf_PLAT973_D-Dy14              
;
PROBLEM: ALERT: Check Calcd Positive Resid. Density on Dy2
RESPONSE: This is caused by the Fourier truncation error, 
which is unavoidable in metal complexes.
;
_olex2_submission_special_instructions 'No special instructions were received'
