# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_compound1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H458 Cl29 Dy25 Ni2 O364'
_chemical_formula_weight         12742.67

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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   25.5089(9)
_cell_length_b                   25.5089(9)
_cell_length_c                   34.3318(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19346.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5481
_cell_measurement_theta_min      2.7072
_cell_measurement_theta_max      28.9654

_exptl_crystal_description       block
_exptl_crystal_colour            light-green
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12386
_exptl_absorpt_coefficient_mu    5.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_T_max  0.5747
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43433
_diffrn_reflns_av_R_equivalents  0.1672
_diffrn_reflns_av_sigmaI/netI    0.2339
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11507
_reflns_number_gt                4113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.  Non-hydrogen atoms were refined 
 anisotropically, except for C4 c6 c13 c14 o3w c5 o21 o22 c15 c2 c16 cl2 and o23 
 were refined isotropically due to disorder. Because of disorder, one ClO4- was 
refined using DIFX and DFIX command and Dy4 and o3w were refined using Simu and Delu.
The SHELXL restraint command is
dfix 1.44 0.02 cl2 o21 cl2 o22 cl2 o23
dfix 2.35 0.02 o21 o22 o21 o23 o22 o23
isor 0.001 c4 c6 c13 c14 o3w c5  o21 o22 c15 c2 c16 cl2 o23
simu 0.02 cl2 o22 o23 o21
delu 0.02 cl2 o22 o23 o21
simu 0.02 dy4 o3w
delu 0.02 dy4 o3w

Summary of restraints applied is below:

           ANTIBUMP  DFIX  DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU  SIMU   ISOR  SUMP

   Number    0.      6.     0.     0.      0.     0.     0.    7.    18.   78.     0.

rms sigma    0.000   0.020  0.000  0.000  0.000  0.000  0.000  0.020  0.040 0.001 0.000

rms deviation 0.000  0.031  0.000  0.000  0.000  0.000  0.000  0.044  0.017 0.000 0.000


 GooF = S =     0.853;     Restrained GooF =      0.851  for    109 restraints
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0614P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11507
_refine_ls_number_parameters     489
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2274
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_restrained_S_all      0.851
_refine_ls_shift/su_max          0.193
_refine_ls_shift/su_mean         0.009

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.34009(2) 0.58187(2) 0.437886(15) 0.04043(16) Uani 1 1 d . . .
Dy2 Dy 0.26478(3) 0.40801(3) 0.430380(19) 0.0627(2) Uani 1 1 d . . .
Dy3 Dy 0.43421(3) 0.50586(3) 0.434076(17) 0.05825(18) Uani 1 1 d . . .
Dy4 Dy 0.45429(5) 0.38671(5) 0.2500 0.0882(4) Uani 1 2 d SU . .
Dy5 Dy 0.28644(5) 0.28275(5) 0.2500 0.0842(4) Uani 1 2 d S . .
Dy6 Dy 0.6667 0.3333 0.2500 0.1575(13) Uani 1 6 d S . .
Ni1 Ni 0.3333 0.6667 0.36022(6) 0.0378(7) Uani 1 3 d S . .
Cl1 Cl 0.3333 0.6667 0.5848(2) 0.125(3) Uani 1 3 d S . .
O1 O 0.4752(4) 0.3848(4) 0.3180(3) 0.096(3) Uani 1 1 d . . .
H1B H 0.5154 0.3983 0.3265 0.115 Uiso 1 1 calc R . .
O2 O 0.3722(4) 0.3361(4) 0.2881(2) 0.076(3) Uani 1 1 d . . .
O3 O 0.2646(5) 0.2569(4) 0.3196(3) 0.098(4) Uani 1 1 d . . .
H3B H 0.2270 0.2239 0.3279 0.117 Uiso 1 1 calc R . .
O4 O 0.2540(4) 0.3280(4) 0.3831(2) 0.086(4) Uani 1 1 d . . .
H4B H 0.2181 0.2899 0.3805 0.103 Uiso 1 1 calc R . .
O5 O 0.3521(3) 0.4372(3) 0.3972(2) 0.062(2) Uani 1 1 d . . .
O6 O 0.4628(4) 0.4599(4) 0.3825(3) 0.091(3) Uani 1 1 d . . .
H6B H 0.5042 0.4724 0.3782 0.109 Uiso 1 1 calc R . .
O7 O 0.6285(3) 0.6999(4) 0.3764(3) 0.098(4) Uani 1 1 d . . .
H7B H 0.6364 0.6765 0.3890 0.147 Uiso 1 1 calc R . .
O8 O 0.6086(5) 0.8011(5) 0.3744(3) 0.127(5) Uani 1 1 d . . .
H8B H 0.6435 0.8211 0.3583 0.152 Uiso 1 1 calc R . .
O9 O 0.5045(3) 0.7701(3) 0.41067(19) 0.049(2) Uani 1 1 d . . .
O10 O 0.3991(3) 0.6722(3) 0.39780(17) 0.0354(19) Uani 1 1 d . . .
O11 O 0.4179(3) 0.5794(3) 0.4086(2) 0.049(2) Uani 1 1 d . . .
O12 O 0.5258(4) 0.5903(4) 0.4062(4) 0.130(5) Uani 1 1 d . . .
H12B H 0.5640 0.5930 0.4102 0.156 Uiso 1 1 calc R . .
O13 O 0.3440(3) 0.4940(3) 0.4607(2) 0.047(2) Uani 1 1 d . . .
H13D H 0.3428 0.4907 0.4898 0.056 Uiso 1 1 calc R . .
O14 O 0.3333 0.6667 0.4613(4) 0.040(4) Uani 1 3 d S . .
H14A H 0.3333 0.6667 0.4904 0.048 Uiso 1 3 calc SR . .
O15 O 0.4638(3) 0.5667(4) 0.4911(2) 0.082(2) Uani 1 1 d . . .
O16 O 0.4155(3) 0.6204(3) 0.48985(17) 0.048(2) Uani 1 1 d . . .
O17 O 0.4046(4) 0.4226(4) 0.4775(2) 0.079(3) Uani 1 1 d . . .
O18 O 0.3035(4) 0.3624(4) 0.4721(3) 0.085(4) Uani 1 1 d . . .
O19 O 0.3325(9) 0.6074(10) 0.5981(7) 0.349(13) Uani 1 1 d . . .
O20 O 0.3333 0.6667 0.5476(5) 0.205(14) Uani 1 3 d S . .
O1W O 0.3237(10) 0.2055(8) 0.2500 0.165(10) Uani 1 2 d S . .
O2W O 0.1967(12) 0.1933(11) 0.2500 0.230(15) Uani 1 2 d S . .
O3W O 0.4579(10) 0.2962(9) 0.2500 0.1836(8) Uani 1 2 d SU . .
O4W O 0.4277(6) 0.4622(6) 0.2500 0.132(7) Uani 1 2 d S . .
O5W O 0.1752(6) 0.3097(4) 0.4473(3) 0.128(5) Uani 1 1 d . . .
O6W O 0.5620(7) 0.4179(8) 0.2500 0.151(5) Uani 1 2 d S . .
O7W O 0.2145(4) 0.4215(4) 0.4856(3) 0.100(4) Uani 1 1 d . . .
O8W O 0.5236(4) 0.5067(4) 0.4575(2) 0.087(3) Uani 1 1 d . . .
O9W O 0.2776(4) 0.5474(3) 0.49759(19) 0.055(3) Uani 1 1 d . . .
O10W O 0.5295(10) 0.4925(11) 0.2500 0.227(14) Uani 1 2 d S . .
O11W O 0.5723(11) 0.3171(10) 0.2500 0.281(17) Uani 1 2 d S . .
O12W O 0.7439(6) 0.3399(8) 0.2994(5) 0.216(9) Uani 1 1 d . . .
O13W O 0.2816(10) 0.3772(6) 0.2500 0.176(9) Uani 1 2 d S . .
O14W O 0.3955(3) 0.7335(3) 0.3210(2) 0.051(2) Uani 1 1 d . . .
C1 C 0.5750(5) 0.6957(6) 0.3910(3) 0.059(4) Uani 1 1 d . . .
H1A H 0.5786 0.7056 0.4194 0.070 Uiso 1 1 calc R . .
C2 C 0.5217(10) 0.6381(11) 0.3828(8) 0.1858(8) Uani 1 1 d U . .
H2A H 0.5158 0.6286 0.3543 0.223 Uiso 1 1 calc R . .
C3 C 0.4623(6) 0.6342(7) 0.4034(5) 0.100(6) Uani 1 1 d . . .
H3A H 0.4749 0.6537 0.4296 0.119 Uiso 1 1 calc R . .
C4 C 0.4526(4) 0.6738(5) 0.3792(3) 0.0395(8) Uani 1 1 d U . .
H4A H 0.4421 0.6569 0.3522 0.047 Uiso 1 1 calc R . .
C5 C 0.5013(7) 0.7375(7) 0.3777(5) 0.1074(8) Uani 1 1 d U . .
H5A H 0.4923 0.7567 0.3552 0.129 Uiso 1 1 calc R . .
C6 C 0.5638(6) 0.7385(6) 0.3677(5) 0.0879(8) Uani 1 1 d U . .
H6A H 0.5639 0.7292 0.3394 0.105 Uiso 1 1 calc R . .
C7 C 0.3761(6) 0.3181(6) 0.3229(4) 0.081(4) Uani 1 1 d . . .
H7A H 0.3826 0.2828 0.3196 0.097 Uiso 1 1 calc R . .
C8 C 0.4272(6) 0.3634(6) 0.3457(4) 0.080(5) Uani 1 1 d . . .
H8A H 0.4356 0.3440 0.3683 0.096 Uiso 1 1 calc R . .
C9 C 0.4182(5) 0.4151(6) 0.3594(5) 0.074(4) Uani 1 1 d . . .
H9A H 0.4129 0.4351 0.3358 0.089 Uiso 1 1 calc R . .
C10 C 0.3614(5) 0.3903(6) 0.3832(3) 0.062(4) Uani 1 1 d . . .
H10A H 0.3663 0.3692 0.4063 0.074 Uiso 1 1 calc R . .
C11 C 0.3048(5) 0.3452(6) 0.3616(3) 0.064(4) Uani 1 1 d . . .
H11A H 0.3016 0.3672 0.3385 0.076 Uiso 1 1 calc R . .
C12 C 0.3087(6) 0.2918(5) 0.3455(3) 0.068(5) Uani 1 1 d . . .
H12A H 0.3068 0.2656 0.3678 0.081 Uiso 1 1 calc R . .
C13 C 0.4794(8) 0.6336(8) 0.5430(6) 0.1287(8) Uani 1 1 d U . .
H13A H 0.5067 0.6188 0.5510 0.193 Uiso 1 1 calc R . .
H13B H 0.4489 0.6240 0.5633 0.193 Uiso 1 1 calc R . .
H13C H 0.5028 0.6775 0.5392 0.193 Uiso 1 1 calc R . .
C14 C 0.4468(5) 0.6017(6) 0.5032(4) 0.0569(8) Uani 1 1 d U . .
C15 C 0.3559(8) 0.3322(8) 0.5163(6) 0.1333(8) Uani 1 1 d U . .
H15A H 0.3983 0.3454 0.5224 0.200 Uiso 1 1 calc R . .
H15B H 0.3355 0.2901 0.5073 0.200 Uiso 1 1 calc R . .
H15C H 0.3356 0.3354 0.5396 0.200 Uiso 1 1 calc R . .
C16 C 0.3532(9) 0.3762(9) 0.4813(7) 0.1280(8) Uani 1 1 d U . .
Cl2 Cl 0.4565(4) 0.6590(4) 0.2500 0.1940(8) Uani 1 2 d SDU . .
O21 O 0.4311(5) 0.6961(5) 0.2500 0.1700(8) Uani 1 2 d SDU . .
O22 O 0.4970(5) 0.6715(6) 0.2836(4) 0.2072(8) Uani 1 1 d DU . .
O23 O 0.4148(7) 0.5959(5) 0.2500 0.2240(8) Uani 1 2 d SDU . .


_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 O11 2.255(8) . ?
Dy1 O9 2.270(8) 3_565 ?
Dy1 O14 2.393(4) . ?
Dy1 O13 2.424(7) . ?
Dy1 O10 2.425(7) 3_565 ?
Dy1 O16 2.441(6) . ?
Dy1 O10 2.449(6) . ?
Dy1 O9W 2.472(7) . ?
Dy1 C3 2.956(14) . ?
Dy1 Ni1 3.4916(17) . ?
Dy1 Dy3 3.7677(10) . ?
Dy1 Dy2 3.8609(8) . ?
Dy2 O5 2.270(8) . ?
Dy2 O9 2.323(6) 3_565 ?
Dy2 O18 2.349(11) . ?
Dy2 O13 2.355(6) . ?
Dy2 O7W 2.408(10) . ?
Dy2 O5W 2.473(9) . ?
Dy2 O4 2.512(9) . ?
Dy2 O8 2.548(12) 3_565 ?
Dy2 Dy3 3.7600(9) . ?
Dy3 O11 2.289(8) . ?
Dy3 O5 2.322(7) . ?
Dy3 O13 2.351(7) . ?
Dy3 O15 2.374(8) . ?
Dy3 O17 2.388(9) . ?
Dy3 O8W 2.407(10) . ?
Dy3 O6 2.428(9) . ?
Dy3 O12 2.446(10) . ?
Dy4 O2 2.248(8) 10_556 ?
Dy4 O2 2.248(8) . ?
Dy4 O4W 2.339(15) . ?
Dy4 O3W 2.36(2) . ?
Dy4 O1 2.401(10) . ?
Dy4 O1 2.401(10) 10_556 ?
Dy4 O10W 2.41(2) . ?
Dy4 O6W 2.448(16) . ?
Dy4 Dy5 3.7431(15) . ?
Dy5 O2W 2.29(2) . ?
Dy5 O2 2.317(8) . ?
Dy5 O2 2.317(8) 10_556 ?
Dy5 O3 2.468(9) 10_556 ?
Dy5 O3 2.468(9) . ?
Dy5 O13W 2.473(18) . ?
Dy5 O1W 2.58(2) . ?
Dy6 O11W 2.23(2) 2_655 ?
Dy6 O11W 2.23(2) 3_665 ?
Dy6 O11W 2.23(2) . ?
Dy6 O12W 2.543(18) . ?
Dy6 O12W 2.543(18) 10_556 ?
Dy6 O12W 2.543(18) 12_666 ?
Dy6 O12W 2.543(18) 3_665 ?
Dy6 O12W 2.543(18) 2_655 ?
Dy6 O12W 2.543(18) 11_656 ?
Ni1 O10 2.065(7) 2_665 ?
Ni1 O10 2.065(7) 3_565 ?
Ni1 O10 2.065(7) . ?
Ni1 O14W 2.129(7) 2_665 ?
Ni1 O14W 2.129(7) . ?
Ni1 O14W 2.129(7) 3_565 ?
Ni1 Dy1 3.4916(17) 3_565 ?
Ni1 Dy1 3.4916(17) 2_665 ?
Cl1 O20 1.275(17) . ?
Cl1 O19 1.57(2) 3_565 ?
Cl1 O19 1.57(2) 2_665 ?
Cl1 O19 1.57(2) . ?
O1 C8 1.426(15) . ?
O2 C7 1.303(14) . ?
O3 C12 1.359(14) . ?
O4 C11 1.361(14) . ?
O5 C10 1.417(16) . ?
O6 C9 1.389(14) . ?
O7 C1 1.406(15) . ?
O8 C6 1.444(16) . ?
O8 Dy2 2.548(12) 2_665 ?
O9 C5 1.384(18) . ?
O9 Dy1 2.270(8) 2_665 ?
O9 Dy2 2.323(6) 2_665 ?
O10 C4 1.490(13) . ?
O10 Dy1 2.425(7) 2_665 ?
O11 C3 1.298(14) . ?
O12 C2 1.51(3) . ?
O14 Dy1 2.393(4) 3_565 ?
O14 Dy1 2.393(4) 2_665 ?
O15 C14 1.247(16) . ?
O16 C14 1.205(15) . ?
O17 C16 1.259(19) . ?
O18 C16 1.18(2) . ?
C1 C2 1.45(2) . ?
C1 C6 1.49(2) . ?
C2 C3 1.63(3) . ?
C3 C4 1.421(19) . ?
C4 C5 1.472(17) . ?
C5 C6 1.62(2) . ?
C7 C8 1.462(17) . ?
C7 C12 1.690(18) . ?
C8 C9 1.52(2) . ?
C9 C10 1.500(16) . ?
C10 C11 1.515(15) . ?
C11 C12 1.518(19) . ?
C13 C14 1.59(2) . ?
C15 C16 1.67(3) . ?
Cl2 O21 1.391(13) . ?
Cl2 O23 1.418(11) . ?
Cl2 O22 1.473(11) . ?
Cl2 O22 1.473(11) 10_556 ?

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
O11 Dy1 O9 96.4(3) . 3_565 ?
O11 Dy1 O14 129.59(19) . . ?
O9 Dy1 O14 127.7(2) 3_565 . ?
O11 Dy1 O13 71.0(3) . . ?
O9 Dy1 O13 68.7(2) 3_565 . ?
O14 Dy1 O13 141.5(3) . . ?
O11 Dy1 O10 118.1(3) . 3_565 ?
O9 Dy1 O10 68.2(2) 3_565 3_565 ?
O14 Dy1 O10 68.5(3) . 3_565 ?
O13 Dy1 O10 136.7(2) . 3_565 ?
O11 Dy1 O16 79.0(3) . . ?
O9 Dy1 O16 143.2(2) 3_565 . ?
O14 Dy1 O16 77.8(3) . . ?
O13 Dy1 O16 75.4(2) . . ?
O10 Dy1 O16 145.8(2) 3_565 . ?
O11 Dy1 O10 68.9(3) . . ?
O9 Dy1 O10 120.3(2) 3_565 . ?
O14 Dy1 O10 68.1(3) . . ?
O13 Dy1 O10 139.6(2) . . ?
O10 Dy1 O10 69.9(3) 3_565 . ?
O16 Dy1 O10 92.4(2) . . ?
O11 Dy1 O9W 141.3(3) . . ?
O9 Dy1 O9W 85.3(2) 3_565 . ?
O14 Dy1 O9W 73.6(3) . . ?
O13 Dy1 O9W 73.7(3) . . ?
O10 Dy1 O9W 98.5(3) 3_565 . ?
O16 Dy1 O9W 77.0(2) . . ?
O10 Dy1 O9W 141.6(3) . . ?
O11 Dy1 C3 24.4(4) . . ?
O9 Dy1 C3 117.1(4) 3_565 . ?
O14 Dy1 C3 105.2(4) . . ?
O13 Dy1 C3 91.5(4) . . ?
O10 Dy1 C3 111.8(4) 3_565 . ?
O16 Dy1 C3 70.7(4) . . ?
O10 Dy1 C3 48.4(4) . . ?
O9W Dy1 C3 147.1(4) . . ?
O11 Dy1 Ni1 89.6(2) . . ?
O9 Dy1 Ni1 90.58(16) 3_565 . ?
O14 Dy1 Ni1 69.4(3) . . ?
O13 Dy1 Ni1 149.07(17) . . ?
O10 Dy1 Ni1 35.38(17) 3_565 . ?
O16 Dy1 Ni1 125.57(17) . . ?
O10 Dy1 Ni1 35.50(15) . . ?
O9W Dy1 Ni1 129.1(2) . . ?
C3 Dy1 Ni1 77.4(3) . . ?
O11 Dy1 Dy3 34.27(19) . . ?
O9 Dy1 Dy3 85.75(19) 3_565 . ?
O14 Dy1 Dy3 146.03(13) . . ?
O13 Dy1 Dy3 37.24(17) . . ?
O10 Dy1 Dy3 141.04(14) 3_565 . ?
O16 Dy1 Dy3 69.87(18) . . ?
O10 Dy1 Dy3 102.37(18) . . ?
O9W Dy1 Dy3 108.0(2) . . ?
C3 Dy1 Dy3 54.5(3) . . ?
Ni1 Dy1 Dy3 122.27(2) . . ?
O11 Dy1 Dy2 82.97(17) . . ?
O9 Dy1 Dy2 33.21(17) 3_565 . ?
O14 Dy1 Dy2 147.29(12) . . ?
O13 Dy1 Dy2 35.52(16) . . ?
O10 Dy1 Dy2 101.31(15) 3_565 . ?
O16 Dy1 Dy2 110.52(18) . . ?
O10 Dy1 Dy2 139.62(15) . . ?
O9W Dy1 Dy2 77.58(18) . . ?
C3 Dy1 Dy2 107.4(3) . . ?
Ni1 Dy1 Dy2 120.68(3) . . ?
Dy3 Dy1 Dy2 59.045(17) . . ?
O5 Dy2 O9 90.1(3) . 3_565 ?
O5 Dy2 O18 83.2(3) . . ?
O9 Dy2 O18 148.1(3) 3_565 . ?
O5 Dy2 O13 70.9(3) . . ?
O9 Dy2 O13 69.1(3) 3_565 . ?
O18 Dy2 O13 79.3(3) . . ?
O5 Dy2 O7W 148.6(3) . . ?
O9 Dy2 O7W 80.9(3) 3_565 . ?
O18 Dy2 O7W 88.7(4) . . ?
O13 Dy2 O7W 77.8(3) . . ?
O5 Dy2 O5W 135.1(4) . . ?
O9 Dy2 O5W 127.1(4) 3_565 . ?
O18 Dy2 O5W 76.1(4) . . ?
O13 Dy2 O5W 140.2(3) . . ?
O7W Dy2 O5W 70.9(3) . . ?
O5 Dy2 O4 68.5(3) . . ?
O9 Dy2 O4 122.5(3) 3_565 . ?
O18 Dy2 O4 84.0(3) . . ?
O13 Dy2 O4 137.5(3) . . ?
O7W Dy2 O4 140.8(3) . . ?
O5W Dy2 O4 69.9(3) . . ?
O5 Dy2 O8 100.7(3) . 3_565 ?
O9 Dy2 O8 66.3(3) 3_565 3_565 ?
O18 Dy2 O8 145.6(3) . 3_565 ?
O13 Dy2 O8 134.5(3) . 3_565 ?
O7W Dy2 O8 103.0(4) . 3_565 ?
O5W Dy2 O8 77.5(4) . 3_565 ?
O4 Dy2 O8 66.5(3) . 3_565 ?
O5 Dy2 Dy3 35.49(17) . . ?
O9 Dy2 Dy3 85.2(2) 3_565 . ?
O18 Dy2 Dy3 71.3(2) . . ?
O13 Dy2 Dy3 36.94(18) . . ?
O7W Dy2 Dy3 113.3(2) . . ?
O5W Dy2 Dy3 146.9(3) . . ?
O4 Dy2 Dy3 100.61(19) . . ?
O8 Dy2 Dy3 129.2(3) 3_565 . ?
O5 Dy2 Dy1 79.24(19) . . ?
O9 Dy2 Dy1 32.35(19) 3_565 . ?
O18 Dy2 Dy1 115.9(2) . . ?
O13 Dy2 Dy1 36.72(18) . . ?
O7W Dy2 Dy1 77.2(2) . . ?
O5W Dy2 Dy1 145.7(3) . . ?
O4 Dy2 Dy1 139.95(19) . . ?
O8 Dy2 Dy1 98.3(2) 3_565 . ?
Dy3 Dy2 Dy1 59.241(16) . . ?
O11 Dy3 O5 86.8(3) . . ?
O11 Dy3 O13 71.8(2) . . ?
O5 Dy3 O13 70.1(3) . . ?
O11 Dy3 O15 84.8(3) . . ?
O5 Dy3 O15 144.6(3) . . ?
O13 Dy3 O15 74.6(2) . . ?
O11 Dy3 O17 149.5(3) . . ?
O5 Dy3 O17 84.6(3) . . ?
O13 Dy3 O17 77.8(3) . . ?
O15 Dy3 O17 85.5(3) . . ?
O11 Dy3 O8W 132.8(3) . . ?
O5 Dy3 O8W 133.1(3) . . ?
O13 Dy3 O8W 137.1(3) . . ?
O15 Dy3 O8W 74.2(3) . . ?
O17 Dy3 O8W 71.1(3) . . ?
O11 Dy3 O6 109.8(3) . . ?
O5 Dy3 O6 67.3(3) . . ?
O13 Dy3 O6 137.1(3) . . ?
O15 Dy3 O6 147.4(3) . . ?
O17 Dy3 O6 93.7(3) . . ?
O8W Dy3 O6 74.7(3) . . ?
O11 Dy3 O12 67.3(3) . . ?
O5 Dy3 O12 123.8(4) . . ?
O13 Dy3 O12 135.1(3) . . ?
O15 Dy3 O12 84.0(4) . . ?
O17 Dy3 O12 139.9(3) . . ?
O8W Dy3 O12 68.8(3) . . ?
O6 Dy3 O12 75.8(4) . . ?
O11 Dy3 Dy2 84.94(16) . . ?
O5 Dy3 Dy2 34.58(19) . . ?
O13 Dy3 Dy2 37.01(16) . . ?
O15 Dy3 Dy2 110.27(18) . . ?
O17 Dy3 Dy2 71.6(2) . . ?
O8W Dy3 Dy2 141.8(2) . . ?
O6 Dy3 Dy2 100.24(19) . . ?
O12 Dy3 Dy2 147.9(3) . . ?
O11 Dy3 Dy1 33.69(18) . . ?
O5 Dy3 Dy1 80.8(2) . . ?
O13 Dy3 Dy1 38.60(17) . . ?
O15 Dy3 Dy1 73.3(2) . . ?
O17 Dy3 Dy1 115.9(2) . . ?
O8W Dy3 Dy1 145.9(2) . . ?
O6 Dy3 Dy1 134.1(2) . . ?
O12 Dy3 Dy1 97.7(3) . . ?
Dy2 Dy3 Dy1 61.714(17) . . ?
O2 Dy4 O2 71.1(4) 10_556 . ?
O2 Dy4 O4W 84.5(4) 10_556 . ?
O2 Dy4 O4W 84.5(4) . . ?
O2 Dy4 O3W 85.3(5) 10_556 . ?
O2 Dy4 O3W 85.3(5) . . ?
O4W Dy4 O3W 167.4(6) . . ?
O2 Dy4 O1 134.9(3) 10_556 . ?
O2 Dy4 O1 64.9(3) . . ?
O4W Dy4 O1 100.1(3) . . ?
O3W Dy4 O1 82.1(3) . . ?
O2 Dy4 O1 64.9(3) 10_556 10_556 ?
O2 Dy4 O1 134.9(3) . 10_556 ?
O4W Dy4 O1 100.1(3) . 10_556 ?
O3W Dy4 O1 82.1(3) . 10_556 ?
O1 Dy4 O1 153.1(5) . 10_556 ?
O2 Dy4 O10W 129.5(5) 10_556 . ?
O2 Dy4 O10W 129.5(5) . . ?
O4W Dy4 O10W 58.2(8) . . ?
O3W Dy4 O10W 134.4(9) . . ?
O1 Dy4 O10W 87.8(3) . . ?
O1 Dy4 O10W 87.8(3) 10_556 . ?
O2 Dy4 O6W 139.3(3) 10_556 . ?
O2 Dy4 O6W 139.3(3) . . ?
O4W Dy4 O6W 118.2(5) . . ?
O3W Dy4 O6W 74.4(7) . . ?
O1 Dy4 O6W 77.4(2) . . ?
O1 Dy4 O6W 77.4(2) 10_556 . ?
O10W Dy4 O6W 60.0(8) . . ?
O2 Dy4 Dy5 35.53(19) 10_556 . ?
O2 Dy4 Dy5 35.53(19) . . ?
O4W Dy4 Dy5 83.3(3) . . ?
O3W Dy4 Dy5 84.1(5) . . ?
O1 Dy4 Dy5 99.9(2) . . ?
O1 Dy4 Dy5 99.9(2) 10_556 . ?
O10W Dy4 Dy5 141.5(7) . . ?
O6W Dy4 Dy5 158.5(4) . . ?
O2W Dy5 O2 140.1(5) . . ?
O2W Dy5 O2 140.1(5) . 10_556 ?
O2 Dy5 O2 68.6(4) . 10_556 ?
O2W Dy5 O3 75.7(2) . 10_556 ?
O2 Dy5 O3 136.4(3) . 10_556 ?
O2 Dy5 O3 68.4(3) 10_556 10_556 ?
O2W Dy5 O3 75.7(2) . . ?
O2 Dy5 O3 68.4(3) . . ?
O2 Dy5 O3 136.4(3) 10_556 . ?
O3 Dy5 O3 151.1(4) 10_556 . ?
O2W Dy5 O13W 117.3(10) . . ?
O2 Dy5 O13W 85.4(5) . . ?
O2 Dy5 O13W 85.4(5) 10_556 . ?
O3 Dy5 O13W 98.4(3) 10_556 . ?
O3 Dy5 O13W 98.4(3) . . ?
O2W Dy5 O1W 78.8(9) . . ?
O2 Dy5 O1W 81.3(4) . . ?
O2 Dy5 O1W 81.3(4) 10_556 . ?
O3 Dy5 O1W 85.2(3) 10_556 . ?
O3 Dy5 O1W 85.2(3) . . ?
O13W Dy5 O1W 163.9(7) . . ?
O2W Dy5 Dy4 158.1(9) . . ?
O2 Dy5 Dy4 34.32(19) . . ?
O2 Dy5 Dy4 34.32(19) 10_556 . ?
O3 Dy5 Dy4 102.4(2) 10_556 . ?
O3 Dy5 Dy4 102.4(2) . . ?
O13W Dy5 Dy4 84.6(5) . . ?
O1W Dy5 Dy4 79.3(4) . . ?
O11W Dy6 O11W 120.000(4) 2_655 3_665 ?
O11W Dy6 O11W 120.000(1) 2_655 . ?
O11W Dy6 O11W 120.000(2) 3_665 . ?
O11W Dy6 O12W 64.8(6) 2_655 . ?
O11W Dy6 O12W 71.6(6) 3_665 . ?
O11W Dy6 O12W 137.9(4) . . ?
O11W Dy6 O12W 64.8(6) 2_655 10_556 ?
O11W Dy6 O12W 71.6(6) 3_665 10_556 ?
O11W Dy6 O12W 137.9(4) . 10_556 ?
O12W Dy6 O12W 83.8(8) . 10_556 ?
O11W Dy6 O12W 71.6(6) 2_655 12_666 ?
O11W Dy6 O12W 137.9(4) 3_665 12_666 ?
O11W Dy6 O12W 64.8(6) . 12_666 ?
O12W Dy6 O12W 136.3(3) . 12_666 ?
O12W Dy6 O12W 80.3(6) 10_556 12_666 ?
O11W Dy6 O12W 71.6(6) 2_655 3_665 ?
O11W Dy6 O12W 137.9(4) 3_665 3_665 ?
O11W Dy6 O12W 64.8(6) . 3_665 ?
O12W Dy6 O12W 80.3(6) . 3_665 ?
O12W Dy6 O12W 136.3(3) 10_556 3_665 ?
O12W Dy6 O12W 83.8(8) 12_666 3_665 ?
O11W Dy6 O12W 137.9(4) 2_655 2_655 ?
O11W Dy6 O12W 64.8(6) 3_665 2_655 ?
O11W Dy6 O12W 71.6(6) . 2_655 ?
O12W Dy6 O12W 80.3(6) . 2_655 ?
O12W Dy6 O12W 136.3(3) 10_556 2_655 ?
O12W Dy6 O12W 136.3(3) 12_666 2_655 ?
O12W Dy6 O12W 80.3(6) 3_665 2_655 ?
O11W Dy6 O12W 137.9(4) 2_655 11_656 ?
O11W Dy6 O12W 64.8(6) 3_665 11_656 ?
O11W Dy6 O12W 71.6(6) . 11_656 ?
O12W Dy6 O12W 136.3(3) . 11_656 ?
O12W Dy6 O12W 80.3(6) 10_556 11_656 ?
O12W Dy6 O12W 80.3(6) 12_666 11_656 ?
O12W Dy6 O12W 136.3(3) 3_665 11_656 ?
O12W Dy6 O12W 83.8(7) 2_655 11_656 ?
O10 Ni1 O10 85.1(3) 2_665 3_565 ?
O10 Ni1 O10 85.1(3) 2_665 . ?
O10 Ni1 O10 85.1(3) 3_565 . ?
O10 Ni1 O14W 94.9(2) 2_665 2_665 ?
O10 Ni1 O14W 95.7(3) 3_565 2_665 ?
O10 Ni1 O14W 179.2(3) . 2_665 ?
O10 Ni1 O14W 95.7(3) 2_665 . ?
O10 Ni1 O14W 179.2(3) 3_565 . ?
O10 Ni1 O14W 94.9(3) . . ?
O14W Ni1 O14W 84.3(3) 2_665 . ?
O10 Ni1 O14W 179.2(3) 2_665 3_565 ?
O10 Ni1 O14W 94.9(3) 3_565 3_565 ?
O10 Ni1 O14W 95.7(3) . 3_565 ?
O14W Ni1 O14W 84.2(3) 2_665 3_565 ?
O14W Ni1 O14W 84.3(3) . 3_565 ?
O10 Ni1 Dy1 42.8(2) 2_665 3_565 ?
O10 Ni1 Dy1 43.52(17) 3_565 3_565 ?
O10 Ni1 Dy1 91.54(19) . 3_565 ?
O14W Ni1 Dy1 89.03(19) 2_665 3_565 ?
O14W Ni1 Dy1 137.3(2) . 3_565 ?
O14W Ni1 Dy1 137.0(2) 3_565 3_565 ?
O10 Ni1 Dy1 43.52(17) 2_665 2_665 ?
O10 Ni1 Dy1 91.54(19) 3_565 2_665 ?
O10 Ni1 Dy1 42.8(2) . 2_665 ?
O14W Ni1 Dy1 137.0(2) 2_665 2_665 ?
O14W Ni1 Dy1 89.03(19) . 2_665 ?
O14W Ni1 Dy1 137.3(2) 3_565 2_665 ?
Dy1 Ni1 Dy1 67.99(4) 3_565 2_665 ?
O10 Ni1 Dy1 91.54(19) 2_665 . ?
O10 Ni1 Dy1 42.8(2) 3_565 . ?
O10 Ni1 Dy1 43.52(17) . . ?
O14W Ni1 Dy1 137.3(2) 2_665 . ?
O14W Ni1 Dy1 137.0(2) . . ?
O14W Ni1 Dy1 89.03(19) 3_565 . ?
Dy1 Ni1 Dy1 67.99(4) 3_565 . ?
Dy1 Ni1 Dy1 67.99(4) 2_665 . ?
O20 Cl1 O19 106.9(10) . 3_565 ?
O20 Cl1 O19 106.9(10) . 2_665 ?
O19 Cl1 O19 111.9(9) 3_565 2_665 ?
O20 Cl1 O19 106.9(10) . . ?
O19 Cl1 O19 111.9(9) 3_565 . ?
O19 Cl1 O19 111.9(9) 2_665 . ?
C8 O1 Dy4 120.0(8) . . ?
C7 O2 Dy4 121.6(8) . . ?
C7 O2 Dy5 121.8(7) . . ?
Dy4 O2 Dy5 110.2(3) . . ?
C12 O3 Dy5 117.1(7) . . ?
C11 O4 Dy2 112.9(7) . . ?
C10 O5 Dy2 116.4(6) . . ?
C10 O5 Dy3 110.6(6) . . ?
Dy2 O5 Dy3 109.9(3) . . ?
C9 O6 Dy3 119.6(8) . . ?
C6 O8 Dy2 118.5(9) . 2_665 ?
C5 O9 Dy1 119.8(8) . 2_665 ?
C5 O9 Dy2 123.4(8) . 2_665 ?
Dy1 O9 Dy2 114.4(3) 2_665 2_665 ?
C4 O10 Ni1 115.8(5) . . ?
C4 O10 Dy1 116.9(5) . 2_665 ?
Ni1 O10 Dy1 101.8(3) . 2_665 ?
C4 O10 Dy1 113.0(6) . . ?
Ni1 O10 Dy1 101.0(2) . . ?
Dy1 O10 Dy1 106.4(2) 2_665 . ?
C3 O11 Dy1 109.6(9) . . ?
C3 O11 Dy3 121.2(9) . . ?
Dy1 O11 Dy3 112.0(3) . . ?
C2 O12 Dy3 119.8(10) . . ?
Dy3 O13 Dy2 106.0(3) . . ?
Dy3 O13 Dy1 104.2(2) . . ?
Dy2 O13 Dy1 107.8(3) . . ?
Dy1 O14 Dy1 109.3(3) 3_565 2_665 ?
Dy1 O14 Dy1 109.3(3) 3_565 . ?
Dy1 O14 Dy1 109.3(3) 2_665 . ?
C14 O15 Dy3 129.3(8) . . ?
C14 O16 Dy1 131.6(8) . . ?
C16 O17 Dy3 128.2(13) . . ?
C16 O18 Dy2 132.3(12) . . ?
O7 C1 C2 113.1(15) . . ?
O7 C1 C6 106.7(10) . . ?
C2 C1 C6 102.2(14) . . ?
C1 C2 O12 107.8(18) . . ?
C1 C2 C3 110.5(19) . . ?
O12 C2 C3 99.1(16) . . ?
O11 C3 C4 118.6(12) . . ?
O11 C3 C2 114.0(15) . . ?
C4 C3 C2 100.9(14) . . ?
O11 C3 Dy1 45.9(6) . . ?
C4 C3 Dy1 92.2(8) . . ?
C2 C3 Dy1 160.0(12) . . ?
C3 C4 C5 117.0(12) . . ?
C3 C4 O10 102.1(9) . . ?
C5 C4 O10 107.6(11) . . ?
O9 C5 C4 113.5(12) . . ?
O9 C5 C6 113.8(12) . . ?
C4 C5 C6 107.8(13) . . ?
O8 C6 C1 112.8(12) . . ?
O8 C6 C5 102.2(13) . . ?
C1 C6 C5 114.9(12) . . ?
O2 C7 C8 114.1(11) . . ?
O2 C7 C12 108.7(11) . . ?
C8 C7 C12 113.4(10) . . ?
O1 C8 C7 101.6(10) . . ?
O1 C8 C9 110.2(11) . . ?
C7 C8 C9 112.9(12) . . ?
O6 C9 C10 104.8(11) . . ?
O6 C9 C8 118.2(11) . . ?
C10 C9 C8 109.5(10) . . ?
O5 C10 C9 111.3(10) . . ?
O5 C10 C11 107.9(11) . . ?
C9 C10 C11 114.0(10) . . ?
O4 C11 C10 111.9(9) . . ?
O4 C11 C12 112.8(10) . . ?
C10 C11 C12 113.3(12) . . ?
O3 C12 C11 115.1(13) . . ?
O3 C12 C7 107.7(10) . . ?
C11 C12 C7 108.7(9) . . ?
O16 C14 O15 133.9(12) . . ?
O16 C14 C13 113.9(13) . . ?
O15 C14 C13 111.8(13) . . ?
O18 C16 O17 135(2) . . ?
O18 C16 C15 113.2(16) . . ?
O17 C16 C15 109.5(17) . . ?
O21 Cl2 O23 115.5(10) . . ?
O21 Cl2 O22 111.6(7) . . ?
O23 Cl2 O22 107.0(8) . . ?
O21 Cl2 O22 111.6(7) . 10_556 ?
O23 Cl2 O22 107.0(8) . 10_556 ?
O22 Cl2 O22 103.2(12) . 10_556 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.048
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.241

# SQUEEZE RESULTS (APPEND TO CIF)
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 0.000 -0.001 9875 4639 ' '
2 0.333 0.667 0.250 10 5 ' '
3 0.667 0.333 0.750 10 5 ' '
_platon_squeeze_details          
;
;

_platon_compound1_details        
;
SQUEEZE removed 4 disordered ethanol molecules, 80 disordered 
water molecules and 24 CLO4- per formula unit. This valueis calculated 
based upon elemental analysis data and TGA data.
;

_vrf_CHEMW03_compound1           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This is caused by the given molecular weight being increased 
from the atom count to account for 4 disordered ethanol molecules, 24 CLO4- 
and 80 disordered water molecules per formula unit. This valueis calculated 
based upon elemental analysis data and TGA data.
;


_vrf_PLAT043_compound1           
;
PROBLEM: Check Reported Molecular Weight ................   
RESPONSE: This is caused by the given molecular weight being increased 
from the atom count to account for 8 disordered ethanol molecules, 24 CLO4- 
and 80 disordered water molecules omitted by SQUEEZE.
;

_vrf_PLAT602_compound1           
;
PROBLEM: A VERY LARGE Solvent Accessible VOID(S) in Structure .       
RESPONSE: This is caused by the given molecular weight being increased 
from the atom count to account for 8 disordered ethanol molecules, 24 CLO4-
and 80 disordered water molecules omitted by SQUEEZE.
;
_database_code_depnum_ccdc_archive 'CCDC 983777'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H458 Cl29 Dy25 Mn2 O364'
_chemical_formula_weight         12735.13

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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   25.5250(11)
_cell_length_b                   25.5250(11)
_cell_length_c                   34.3906(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19404.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3395
_cell_measurement_theta_min      2.7050
_cell_measurement_theta_max      29.0823

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12374
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5329
_exptl_absorpt_correction_T_max  0.5773
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42782
_diffrn_reflns_av_R_equivalents  0.1762
_diffrn_reflns_av_sigmaI/netI    0.2723
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11519
_reflns_number_gt                3820
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.  Non-hydrogen atoms were refined 
 anisotropically, except for c2 c3 c4 c5 c8 c9 c10 c11 c12 o16 o1w o20 o21 o23
 o19 c13 o3 c6 o6 o1 and o11 were refined isotropically due to disorder. 
Because of disorder, one ClO4- was refined using DIFX and DFIX command 
and cl1 o22 o23 and cl2 o19 o20 o21 were refined using Simu and Delu.
The SHELXL restraint command is
isor 0.005 c2 c3 c4 c5 c8 c9 c10 c11 c12 o16 o1w o20 o21 o23 o19 c13 o3 c6 o6
isor 0.005 o1 o11
simu 0.02 cl2 o19 o20 o21
delu 0.02 cl2 o19 o20 o21
simu 0.02 cl1 o22 o23
delu 0.02 cl1 o22 o23
dfix 1.44 0.02 cl2 o19 cl2 o20 cl2 o21
dfix 2.35 0.02 o19 o20 o20 o21 o19 o21

 Summary of restraints applied is blow:

             ANTIBUMP DFIX  DANG SAME/SADI CHIV/Z CHIV/NZ  FLAT  DELU  SIMU  ISOR  SUMP

       Number  0.    6.     0.     0.      0.       0.     0.     9.    30.   126.  0.

 rms sigma     0.000  0.020  0.000  0.000   0.000    0.000  0.000 0.020 0.040 0.005 0.000

 rms deviation 0.000  0.025  0.000  0.000   0.000    0.000 0.000  0.037 0.052 0.005 0.000


 GooF = S =     0.820;     Restrained GooF =      0.821  for    171 restraints

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11519
_refine_ls_number_parameters     489
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2193
_refine_ls_wR_factor_gt          0.1767
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_restrained_S_all      0.821
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.41810(3) 0.65950(3) 0.561497(14) 0.04169(18) Uani 1 1 d . . .
Dy2 Dy 0.59213(3) 0.73492(3) 0.569308(19) 0.0651(2) Uani 1 1 d . . .
Dy3 Dy 0.49390(3) 0.56559(3) 0.565875(17) 0.0608(2) Uani 1 1 d . . .
Dy4 Dy 0.71518(5) 0.71354(6) 0.7500 0.0844(4) Uani 1 2 d S . .
Dy5 Dy 0.61270(5) 0.54605(5) 0.7500 0.0863(4) Uani 1 2 d S . .
Dy6 Dy 0.6667 0.3333 0.7500 0.1595(13) Uani 1 6 d S . .
Mn1 Mn 0.3333 0.6667 0.64255(7) 0.0419(10) Uani 1 3 d S . .
Cl1 Cl 0.3333 0.6667 0.4144(2) 0.146(4) Uani 1 3 d SU . .
Cl2 Cl 0.4567(4) 0.7992(4) 0.7500 0.196(4) Uani 1 2 d SDU . .
O1 O 0.4026(3) 0.7293(3) 0.60214(18) 0.0310(18) Uani 1 1 d U . .
O2 O 0.4159(4) 0.8388(4) 0.5913(2) 0.057(3) Uani 1 1 d . . .
O3 O 0.5254(6) 0.9335(6) 0.5901(4) 0.152(3) Uani 1 1 d U . .
H3B H 0.5640 0.9658 0.5827 0.183 Uiso 1 1 calc R . .
O4 O 0.6290(4) 0.9334(4) 0.6219(3) 0.093(4) Uani 1 1 d . . .
H4B H 0.6596 0.9311 0.6159 0.139 Uiso 1 1 calc R . .
O5 O 0.6111(4) 0.8075(5) 0.6229(3) 0.112(4) Uani 1 1 d . . .
H5B H 0.6459 0.8227 0.6390 0.134 Uiso 1 1 calc R . .
O6 O 0.5076(3) 0.7366(3) 0.58834(17) 0.038(2) Uani 1 1 d U . .
O7 O 0.6619(4) 0.6299(4) 0.7131(2) 0.073(3) Uani 1 1 d . . .
O8 O 0.7435(4) 0.7339(4) 0.6815(2) 0.080(4) Uani 1 1 d . . .
H8B H 0.7769 0.7711 0.6732 0.096 Uiso 1 1 calc R . .
O9 O 0.6728(4) 0.7448(4) 0.6152(2) 0.074(3) Uani 1 1 d . . .
H9B H 0.7117 0.7798 0.6172 0.089 Uiso 1 1 calc R . .
O10 O 0.5638(4) 0.6469(4) 0.6014(2) 0.064(3) Uani 1 1 d . . .
O11 O 0.5435(4) 0.5378(5) 0.6175(3) 0.092(3) Uani 1 1 d U . .
H11B H 0.5346 0.4973 0.6214 0.110 Uiso 1 1 calc R . .
O12 O 0.6109(4) 0.5213(5) 0.6820(2) 0.091(4) Uani 1 1 d . . .
H12B H 0.5954 0.4808 0.6735 0.109 Uiso 1 1 calc R . .
O13 O 0.5753(4) 0.5979(5) 0.5233(3) 0.100(4) Uani 1 1 d . . .
O14 O 0.6385(4) 0.6946(4) 0.5281(2) 0.071(3) Uani 1 1 d . . .
O15 O 0.4320(5) 0.5371(4) 0.5083(2) 0.085(4) Uani 1 1 d . . .
O16 O 0.3781(4) 0.5841(4) 0.5101(2) 0.053(2) Uani 1 1 d U . .
O17 O 0.3333 0.6667 0.5386(4) 0.062(5) Uani 1 3 d S . .
H17A H 0.3333 0.6667 0.5095 0.075 Uiso 1 3 calc SR . .
O18 O 0.5061(3) 0.6558(3) 0.5400(2) 0.044(3) Uani 1 1 d . . .
H18A H 0.5095 0.6570 0.5110 0.053 Uiso 1 1 calc R . .
O19 O 0.4287(7) 0.7357(4) 0.7500 0.188(3) Uani 1 2 d SDU . .
O20 O 0.4140(5) 0.8207(6) 0.7500 0.238(3) Uani 1 2 d SDU . .
O21 O 0.4960(5) 0.8266(5) 0.7172(3) 0.182(3) Uani 1 1 d DU . .
O22 O 0.3350(10) 0.7203(9) 0.3921(4) 0.269(9) Uani 1 1 d U . .
O23 O 0.3333 0.6667 0.4529(6) 0.140(3) Uani 1 3 d SU . .
O1W O 0.5984(7) 0.3424(7) 0.7020(4) 0.182(3) Uani 1 1 d U . .
O2W O 0.5063(11) 0.4629(12) 0.7500 0.218(13) Uani 1 2 d S . .
O3W O 0.4528(4) 0.7228(4) 0.5018(2) 0.061(3) Uani 1 1 d . . .
O4W O 0.4925(4) 0.4725(4) 0.5433(3) 0.098(4) Uani 1 1 d . . .
O5W O 0.5763(4) 0.7860(5) 0.5136(3) 0.105(4) Uani 1 1 d . . .
O6W O 0.6922(4) 0.8279(5) 0.5529(3) 0.098(4) Uani 1 1 d . . .
O7W O 0.7921(7) 0.6875(12) 0.7500 0.193(12) Uani 1 2 d S . .
O8W O 0.8017(13) 0.8097(12) 0.7500 0.30(2) Uani 1 2 d S . .
O9W O 0.6185(9) 0.7284(11) 0.7500 0.188(12) Uani 1 2 d S . .
O10W O 0.7064(9) 0.5501(10) 0.7500 0.172(9) Uani 1 2 d S . .
O11W O 0.5787(10) 0.4403(7) 0.7500 0.161(8) Uani 1 2 d S . .
O12W O 0.5400(7) 0.5768(8) 0.7500 0.141(7) Uani 1 2 d S . .
O13W O 0.2648(4) 0.6003(4) 0.6834(2) 0.062(3) Uani 1 1 d . . .
O14W O 0.6955(11) 0.4327(13) 0.7500 0.39(3) Uani 1 2 d S . .
C1 C 0.4516(5) 0.7800(5) 0.6202(3) 0.039(4) Uani 1 1 d . . .
H1A H 0.4394 0.7835 0.6473 0.047 Uiso 1 1 calc R . .
C2 C 0.4656(7) 0.8338(7) 0.5995(5) 0.094(3) Uani 1 1 d U . .
H2A H 0.4794 0.8280 0.5735 0.113 Uiso 1 1 calc R . .
C3 C 0.5199(7) 0.8864(7) 0.6163(4) 0.079(3) Uani 1 1 d U . .
H3A H 0.5150 0.8941 0.6442 0.095 Uiso 1 1 calc R . .
C4 C 0.5784(5) 0.8840(5) 0.6082(3) 0.040(3) Uani 1 1 d U . .
H4A H 0.5827 0.8807 0.5795 0.048 Uiso 1 1 calc R . .
C5 C 0.5666(7) 0.8249(7) 0.6279(4) 0.087(3) Uani 1 1 d U . .
H5A H 0.5683 0.8338 0.6563 0.104 Uiso 1 1 calc R . .
C6 C 0.5031(8) 0.7633(9) 0.6226(5) 0.120(3) Uani 1 1 d U . .
H6A H 0.4958 0.7357 0.6451 0.144 Uiso 1 1 calc R . .
C7 C 0.6863(6) 0.6266(7) 0.6752(3) 0.089(5) Uani 1 1 d . . .
H7A H 0.7213 0.6200 0.6794 0.107 Uiso 1 1 calc R . .
C8 C 0.7097(6) 0.6900(6) 0.6566(4) 0.065(3) Uani 1 1 d U . .
H8A H 0.7374 0.6930 0.6351 0.078 Uiso 1 1 calc R . .
C9 C 0.6549(7) 0.6963(7) 0.6358(4) 0.078(3) Uani 1 1 d U . .
H9A H 0.6326 0.7013 0.6581 0.094 Uiso 1 1 calc R . .
C10 C 0.6091(5) 0.6358(5) 0.6175(3) 0.035(3) Uani 1 1 d U . .
H10A H 0.6299 0.6290 0.5951 0.042 Uiso 1 1 calc R . .
C11 C 0.5836(6) 0.5836(6) 0.6394(4) 0.067(3) Uani 1 1 d U . .
H11A H 0.5615 0.5889 0.6618 0.081 Uiso 1 1 calc R . .
C12 C 0.6333(7) 0.5687(7) 0.6565(4) 0.086(3) Uani 1 1 d U . .
H12A H 0.6504 0.5575 0.6340 0.103 Uiso 1 1 calc R . .
C13 C 0.6707(7) 0.6474(7) 0.4862(4) 0.102(3) Uani 1 1 d U . .
H13A H 0.6615 0.6067 0.4786 0.153 Uiso 1 1 calc R . .
H13B H 0.7114 0.6694 0.4974 0.153 Uiso 1 1 calc R . .
H13C H 0.6687 0.6691 0.4632 0.153 Uiso 1 1 calc R . .
C14 C 0.6239(7) 0.6428(8) 0.5167(3) 0.077(5) Uani 1 1 d . . .
C15 C 0.3662(8) 0.5219(7) 0.4553(3) 0.113(8) Uani 1 1 d . . .
H15A H 0.3386 0.5350 0.4454 0.170 Uiso 1 1 calc R . .
H15B H 0.3440 0.4779 0.4591 0.170 Uiso 1 1 calc R . .
H15C H 0.3989 0.5327 0.4366 0.170 Uiso 1 1 calc R . .
C16 C 0.3931(6) 0.5535(8) 0.4946(4) 0.081(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.236(7) 3_565 ?
Dy1 O6 2.334(6) . ?
Dy1 O17 2.394(4) . ?
Dy1 O18 2.411(8) . ?
Dy1 O16 2.431(8) . ?
Dy1 O1 2.447(7) . ?
Dy1 O3W 2.485(7) . ?
Dy1 O1 2.492(7) 3_565 ?
Dy1 Mn1 3.589(2) . ?
Dy1 Dy3 3.7616(11) . ?
Dy1 Dy2 3.8677(9) . ?
Dy1 Dy1 3.9156(12) 3_565 ?
Dy2 O10 2.272(9) . ?
Dy2 O6 2.274(8) . ?
Dy2 O18 2.342(7) . ?
Dy2 O14 2.385(10) . ?
Dy2 O5W 2.460(9) . ?
Dy2 O5 2.483(12) . ?
Dy2 O9 2.505(8) . ?
Dy2 O6W 2.532(8) . ?
Dy2 Dy3 3.7608(10) . ?
Dy3 O2 2.264(8) 3_565 ?
Dy3 O10 2.299(8) . ?
Dy3 O13 2.329(10) . ?
Dy3 O18 2.341(8) . ?
Dy3 O15 2.406(8) . ?
Dy3 O3 2.406(15) 3_565 ?
Dy3 O11 2.480(10) . ?
Dy3 O4W 2.482(10) . ?
Dy4 O7 2.263(9) . ?
Dy4 O7 2.263(9) 10_557 ?
Dy4 O8W 2.34(2) . ?
Dy4 O7W 2.37(2) . ?
Dy4 O8 2.441(8) 10_557 ?
Dy4 O8 2.441(8) . ?
Dy4 O9W 2.68(3) . ?
Dy4 Dy5 3.7332(17) . ?
Dy5 O7 2.254(9) 10_557 ?
Dy5 O7 2.254(9) . ?
Dy5 O10W 2.34(2) . ?
Dy5 O12W 2.350(19) . ?
Dy5 O11W 2.388(16) . ?
Dy5 O12 2.416(8) . ?
Dy5 O12 2.416(8) 10_557 ?
Dy5 O2W 2.47(2) . ?
Dy6 O14W 2.26(3) 3_665 ?
Dy6 O14W 2.26(3) 2_655 ?
Dy6 O14W 2.26(3) . ?
Dy6 O1W 2.492(17) 2_655 ?
Dy6 O1W 2.492(17) 11_657 ?
Dy6 O1W 2.492(17) 12_667 ?
Dy6 O1W 2.492(17) 3_665 ?
Dy6 O1W 2.492(17) . ?
Dy6 O1W 2.492(17) 10_557 ?
Mn1 O1 2.187(6) 2_665 ?
Mn1 O1 2.187(6) . ?
Mn1 O1 2.187(6) 3_565 ?
Mn1 O13W 2.222(7) 3_565 ?
Mn1 O13W 2.222(7) . ?
Mn1 O13W 2.222(7) 2_665 ?
Mn1 Dy1 3.589(2) 2_665 ?
Mn1 Dy1 3.589(2) 3_565 ?
Cl1 O23 1.33(2) . ?
Cl1 O22 1.551(19) . ?
Cl1 O22 1.551(19) 2_665 ?
Cl1 O22 1.551(19) 3_565 ?
Cl2 O19 1.407(11) . ?
Cl2 O21 1.437(10) 10_557 ?
Cl2 O21 1.437(10) . ?
Cl2 O20 1.445(13) . ?
O1 C1 1.418(11) . ?
O1 Dy1 2.492(7) 2_665 ?
O2 C2 1.37(2) . ?
O2 Dy1 2.236(7) 2_665 ?
O2 Dy3 2.264(8) 2_665 ?
O3 C3 1.454(19) . ?
O3 Dy3 2.406(15) 2_665 ?
O3 H3B 0.9500 . ?
O4 C4 1.360(12) . ?
O4 H4B 0.8400 . ?
O5 C5 1.42(2) . ?
O5 H5B 0.9500 . ?
O6 C6 1.394(19) . ?
O7 C7 1.463(14) . ?
O8 C8 1.331(14) . ?
O8 H8B 0.9500 . ?
O9 C9 1.296(16) . ?
O9 H9B 0.9500 . ?
O10 C10 1.432(15) . ?
O11 C11 1.339(15) . ?
O11 H11B 0.9500 . ?
O12 C12 1.366(17) . ?
O12 H12B 0.9500 . ?
O13 C14 1.218(17) . ?
O14 C14 1.246(18) . ?
O15 C16 1.342(18) . ?
O16 C16 1.157(19) . ?
O17 Dy1 2.394(4) 2_665 ?
O17 Dy1 2.394(4) 3_565 ?
O17 H17A 1.0000 . ?
O18 H18A 1.0000 . ?
C1 C2 1.42(2) . ?
C1 C6 1.57(2) . ?
C1 H1A 1.0000 . ?
C2 C3 1.483(19) . ?
C2 H2A 1.0000 . ?
C3 C4 1.55(2) . ?
C3 H3A 1.0000 . ?
C4 C5 1.54(2) . ?
C4 H4A 1.0000 . ?
C5 C6 1.61(2) . ?
C5 H5A 1.0000 . ?
C6 H6A 1.0000 . ?
C7 C8 1.56(2) . ?
C7 C12 1.559(19) . ?
C7 H7A 1.0000 . ?
C8 C9 1.65(2) . ?
C8 H8A 1.0000 . ?
C9 C10 1.530(17) . ?
C9 H9A 1.0000 . ?
C10 C11 1.378(16) . ?
C10 H10A 1.0000 . ?
C11 C12 1.61(2) . ?
C11 H11A 1.0000 . ?
C12 H12A 1.0000 . ?
C13 C14 1.55(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.547(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O6 95.3(3) 3_565 . ?
O2 Dy1 O17 131.1(3) 3_565 . ?
O6 Dy1 O17 127.4(2) . . ?
O2 Dy1 O18 69.8(3) 3_565 . ?
O6 Dy1 O18 67.4(3) . . ?
O17 Dy1 O18 142.8(3) . . ?
O2 Dy1 O16 80.4(3) 3_565 . ?
O6 Dy1 O16 143.3(3) . . ?
O17 Dy1 O16 77.5(3) . . ?
O18 Dy1 O16 77.1(3) . . ?
O2 Dy1 O1 117.6(2) 3_565 . ?
O6 Dy1 O1 66.9(2) . . ?
O17 Dy1 O1 69.6(3) . . ?
O18 Dy1 O1 134.2(2) . . ?
O16 Dy1 O1 146.6(3) . . ?
O2 Dy1 O3W 141.4(3) 3_565 . ?
O6 Dy1 O3W 84.1(2) . . ?
O17 Dy1 O3W 73.8(3) . . ?
O18 Dy1 O3W 74.6(3) . . ?
O16 Dy1 O3W 77.6(3) . . ?
O1 Dy1 O3W 97.7(3) . . ?
O2 Dy1 O1 68.5(3) 3_565 3_565 ?
O6 Dy1 O1 121.7(2) . 3_565 ?
O17 Dy1 O1 68.8(3) . 3_565 ?
O18 Dy1 O1 137.9(2) . 3_565 ?
O16 Dy1 O1 90.9(2) . 3_565 ?
O1 Dy1 O1 72.6(3) . 3_565 ?
O3W Dy1 O1 142.5(3) . 3_565 ?
O2 Dy1 Mn1 89.0(2) 3_565 . ?
O6 Dy1 Mn1 90.63(17) . . ?
O17 Dy1 Mn1 70.2(3) . . ?
O18 Dy1 Mn1 146.90(17) . . ?
O16 Dy1 Mn1 125.47(18) . . ?
O1 Dy1 Mn1 36.69(14) . . ?
O3W Dy1 Mn1 129.5(2) . . ?
O1 Dy1 Mn1 36.89(14) 3_565 . ?
O2 Dy1 Dy3 33.5(2) 3_565 . ?
O6 Dy1 Dy3 85.5(2) . . ?
O17 Dy1 Dy3 146.54(13) . . ?
O18 Dy1 Dy3 37.02(18) . . ?
O16 Dy1 Dy3 70.8(2) . . ?
O1 Dy1 Dy3 139.73(16) . . ?
O3W Dy1 Dy3 108.5(2) . . ?
O1 Dy1 Dy3 100.88(15) 3_565 . ?
Mn1 Dy1 Dy3 121.11(3) . . ?
O2 Dy1 Dy2 81.5(3) 3_565 . ?
O6 Dy1 Dy2 32.5(2) . . ?
O17 Dy1 Dy2 147.32(12) . . ?
O18 Dy1 Dy2 34.94(17) . . ?
O16 Dy1 Dy2 111.6(2) . . ?
O1 Dy1 Dy2 99.31(15) . . ?
O3W Dy1 Dy2 77.6(2) . . ?
O1 Dy1 Dy2 138.99(16) 3_565 . ?
Mn1 Dy1 Dy2 119.49(3) . . ?
Dy3 Dy1 Dy2 59.050(19) . . ?
O2 Dy1 Dy1 96.3(3) 3_565 3_565 ?
O6 Dy1 Dy1 145.19(19) . 3_565 ?
O17 Dy1 Dy1 35.14(14) . 3_565 ?
O18 Dy1 Dy1 147.16(17) . 3_565 ?
O16 Dy1 Dy1 71.2(2) . 3_565 ?
O1 Dy1 Dy1 78.66(14) . 3_565 ?
O3W Dy1 Dy1 106.0(2) . 3_565 ?
O1 Dy1 Dy1 37.15(16) 3_565 3_565 ?
Mn1 Dy1 Dy1 56.94(2) . 3_565 ?
Dy3 Dy1 Dy1 120.47(2) . 3_565 ?
Dy2 Dy1 Dy1 175.999(12) . 3_565 ?
O10 Dy2 O6 92.4(3) . . ?
O10 Dy2 O18 70.1(3) . . ?
O6 Dy2 O18 69.6(3) . . ?
O10 Dy2 O14 81.0(3) . . ?
O6 Dy2 O14 149.2(3) . . ?
O18 Dy2 O14 80.0(3) . . ?
O10 Dy2 O5W 147.8(3) . . ?
O6 Dy2 O5W 78.8(3) . . ?
O18 Dy2 O5W 77.8(3) . . ?
O14 Dy2 O5W 90.9(3) . . ?
O10 Dy2 O5 102.9(3) . . ?
O6 Dy2 O5 66.8(3) . . ?
O18 Dy2 O5 135.4(3) . . ?
O14 Dy2 O5 144.0(3) . . ?
O5W Dy2 O5 101.8(4) . . ?
O10 Dy2 O9 68.4(3) . . ?
O6 Dy2 O9 123.8(2) . . ?
O18 Dy2 O9 136.7(3) . . ?
O14 Dy2 O9 81.8(3) . . ?
O5W Dy2 O9 141.4(3) . . ?
O5 Dy2 O9 67.3(4) . . ?
O10 Dy2 O6W 135.1(3) . . ?
O6 Dy2 O6W 124.6(3) . . ?
O18 Dy2 O6W 141.6(3) . . ?
O14 Dy2 O6W 77.7(3) . . ?
O5W Dy2 O6W 71.7(3) . . ?
O5 Dy2 O6W 74.7(3) . . ?
O9 Dy2 O6W 69.7(3) . . ?
O10 Dy2 Dy3 34.87(18) . . ?
O6 Dy2 Dy3 86.37(18) . . ?
O18 Dy2 Dy3 36.6(2) . . ?
O14 Dy2 Dy3 71.0(2) . . ?
O5W Dy2 Dy3 113.1(2) . . ?
O5 Dy2 Dy3 130.5(2) . . ?
O9 Dy2 Dy3 100.2(2) . . ?
O6W Dy2 Dy3 148.3(3) . . ?
O10 Dy2 Dy1 79.8(2) . . ?
O6 Dy2 Dy1 33.43(16) . . ?
O18 Dy2 Dy1 36.1(2) . . ?
O14 Dy2 Dy1 116.0(2) . . ?
O5W Dy2 Dy1 76.0(2) . . ?
O5 Dy2 Dy1 99.8(2) . . ?
O9 Dy2 Dy1 140.86(17) . . ?
O6W Dy2 Dy1 145.1(3) . . ?
Dy3 Dy2 Dy1 59.069(18) . . ?
O2 Dy3 O10 87.0(3) 3_565 . ?
O2 Dy3 O13 146.5(4) 3_565 . ?
O10 Dy3 O13 82.1(3) . . ?
O2 Dy3 O18 70.6(3) 3_565 . ?
O10 Dy3 O18 69.7(3) . . ?
O13 Dy3 O18 75.9(4) . . ?
O2 Dy3 O15 84.7(3) 3_565 . ?
O10 Dy3 O15 143.7(3) . . ?
O13 Dy3 O15 85.7(3) . . ?
O18 Dy3 O15 74.3(3) . . ?
O2 Dy3 O3 68.4(4) 3_565 3_565 ?
O10 Dy3 O3 127.4(4) . 3_565 ?
O13 Dy3 O3 141.1(4) . 3_565 ?
O18 Dy3 O3 133.7(4) . 3_565 ?
O15 Dy3 O3 81.4(4) . 3_565 ?
O2 Dy3 O11 111.1(3) 3_565 . ?
O10 Dy3 O11 66.5(3) . . ?
O13 Dy3 O11 93.4(4) . . ?
O18 Dy3 O11 135.9(3) . . ?
O15 Dy3 O11 148.6(4) . . ?
O3 Dy3 O11 79.9(4) 3_565 . ?
O2 Dy3 O4W 133.6(3) 3_565 . ?
O10 Dy3 O4W 131.6(3) . . ?
O13 Dy3 O4W 74.1(4) . . ?
O18 Dy3 O4W 138.9(3) . . ?
O15 Dy3 O4W 76.1(3) . . ?
O3 Dy3 O4W 67.3(4) 3_565 . ?
O11 Dy3 O4W 73.4(3) . . ?
O2 Dy3 Dy2 83.7(2) 3_565 . ?
O10 Dy3 Dy2 34.4(2) . . ?
O13 Dy3 Dy2 69.4(3) . . ?
O18 Dy3 Dy2 36.58(17) . . ?
O15 Dy3 Dy2 109.5(2) . . ?
O3 Dy3 Dy2 149.3(3) 3_565 . ?
O11 Dy3 Dy2 99.5(2) . . ?
O4W Dy3 Dy2 142.4(2) . . ?
O2 Dy3 Dy1 33.07(19) 3_565 . ?
O10 Dy3 Dy1 82.0(3) . . ?
O13 Dy3 Dy1 113.7(3) . . ?
O18 Dy3 Dy1 38.32(19) . . ?
O15 Dy3 Dy1 72.0(3) . . ?
O3 Dy3 Dy1 96.9(3) 3_565 . ?
O11 Dy3 Dy1 135.2(3) . . ?
O4W Dy3 Dy1 146.2(2) . . ?
Dy2 Dy3 Dy1 61.882(19) . . ?
O7 Dy4 O7 68.3(4) . 10_557 ?
O7 Dy4 O8W 142.8(4) . . ?
O7 Dy4 O8W 142.8(4) 10_557 . ?
O7 Dy4 O7W 85.8(5) . . ?
O7 Dy4 O7W 85.8(5) 10_557 . ?
O8W Dy4 O7W 79.3(11) . . ?
O7 Dy4 O8 135.7(3) . 10_557 ?
O7 Dy4 O8 68.5(3) 10_557 10_557 ?
O8W Dy4 O8 75.7(2) . 10_557 ?
O7W Dy4 O8 82.0(3) . 10_557 ?
O7 Dy4 O8 68.5(3) . . ?
O7 Dy4 O8 135.7(3) 10_557 . ?
O8W Dy4 O8 75.7(2) . . ?
O7W Dy4 O8 82.0(3) . . ?
O8 Dy4 O8 149.3(4) 10_557 . ?
O7 Dy4 O9W 88.4(5) . . ?
O7 Dy4 O9W 88.4(5) 10_557 . ?
O8W Dy4 O9W 107.8(11) . . ?
O7W Dy4 O9W 172.9(8) . . ?
O8 Dy4 O9W 99.6(3) 10_557 . ?
O8 Dy4 O9W 99.6(3) . . ?
O7 Dy4 Dy5 34.2(2) . . ?
O7 Dy4 Dy5 34.2(2) 10_557 . ?
O8W Dy4 Dy5 162.6(10) . . ?
O7W Dy4 Dy5 83.3(6) . . ?
O8 Dy4 Dy5 101.9(2) 10_557 . ?
O8 Dy4 Dy5 101.9(2) . . ?
O9W Dy4 Dy5 89.7(5) . . ?
O7 Dy5 O7 68.6(4) 10_557 . ?
O7 Dy5 O10W 83.5(5) 10_557 . ?
O7 Dy5 O10W 83.5(5) . . ?
O7 Dy5 O12W 80.8(4) 10_557 . ?
O7 Dy5 O12W 80.8(4) . . ?
O10W Dy5 O12W 161.0(7) . . ?
O7 Dy5 O11W 142.0(3) 10_557 . ?
O7 Dy5 O11W 142.0(3) . . ?
O10W Dy5 O11W 80.5(8) . . ?
O12W Dy5 O11W 118.5(7) . . ?
O7 Dy5 O12 136.2(3) 10_557 . ?
O7 Dy5 O12 68.4(3) . . ?
O10W Dy5 O12 84.1(3) . . ?
O12W Dy5 O12 99.9(3) . . ?
O11W Dy5 O12 75.8(3) . . ?
O7 Dy5 O12 68.4(3) 10_557 10_557 ?
O7 Dy5 O12 136.2(3) . 10_557 ?
O10W Dy5 O12 84.1(3) . 10_557 ?
O12W Dy5 O12 99.9(3) . 10_557 ?
O11W Dy5 O12 75.8(3) . 10_557 ?
O12 Dy5 O12 150.7(5) . 10_557 ?
O7 Dy5 O2W 131.8(5) 10_557 . ?
O7 Dy5 O2W 131.8(5) . . ?
O10W Dy5 O2W 134.2(9) . . ?
O12W Dy5 O2W 64.9(8) . . ?
O11W Dy5 O2W 53.7(9) . . ?
O12 Dy5 O2W 84.6(3) . . ?
O12 Dy5 O2W 84.6(3) 10_557 . ?
O7 Dy5 Dy4 34.3(2) 10_557 . ?
O7 Dy5 Dy4 34.3(2) . . ?
O10W Dy5 Dy4 80.4(5) . . ?
O12W Dy5 Dy4 80.5(4) . . ?
O11W Dy5 Dy4 161.0(6) . . ?
O12 Dy5 Dy4 102.2(2) . . ?
O12 Dy5 Dy4 102.2(2) 10_557 . ?
O2W Dy5 Dy4 145.4(7) . . ?
O14W Dy6 O14W 120.000(5) 3_665 2_655 ?
O14W Dy6 O14W 120.000(7) 3_665 . ?
O14W Dy6 O14W 120.000(3) 2_655 . ?
O14W Dy6 O1W 61.0(5) 3_665 2_655 ?
O14W Dy6 O1W 75.3(6) 2_655 2_655 ?
O14W Dy6 O1W 137.5(4) . 2_655 ?
O14W Dy6 O1W 61.0(5) 3_665 11_657 ?
O14W Dy6 O1W 75.3(6) 2_655 11_657 ?
O14W Dy6 O1W 137.5(4) . 11_657 ?
O1W Dy6 O1W 82.9(8) 2_655 11_657 ?
O14W Dy6 O1W 75.3(6) 3_665 12_667 ?
O14W Dy6 O1W 137.5(4) 2_655 12_667 ?
O14W Dy6 O1W 61.0(5) . 12_667 ?
O1W Dy6 O1W 136.0(3) 2_655 12_667 ?
O1W Dy6 O1W 81.0(6) 11_657 12_667 ?
O14W Dy6 O1W 75.3(6) 3_665 3_665 ?
O14W Dy6 O1W 137.5(4) 2_655 3_665 ?
O14W Dy6 O1W 61.0(5) . 3_665 ?
O1W Dy6 O1W 81.0(6) 2_655 3_665 ?
O1W Dy6 O1W 136.0(3) 11_657 3_665 ?
O1W Dy6 O1W 82.9(8) 12_667 3_665 ?
O14W Dy6 O1W 137.5(4) 3_665 . ?
O14W Dy6 O1W 61.0(5) 2_655 . ?
O14W Dy6 O1W 75.3(6) . . ?
O1W Dy6 O1W 81.0(6) 2_655 . ?
O1W Dy6 O1W 136.0(3) 11_657 . ?
O1W Dy6 O1W 136.0(3) 12_667 . ?
O1W Dy6 O1W 81.0(6) 3_665 . ?
O14W Dy6 O1W 137.5(4) 3_665 10_557 ?
O14W Dy6 O1W 61.0(5) 2_655 10_557 ?
O14W Dy6 O1W 75.3(6) . 10_557 ?
O1W Dy6 O1W 136.0(3) 2_655 10_557 ?
O1W Dy6 O1W 81.0(6) 11_657 10_557 ?
O1W Dy6 O1W 81.0(6) 12_667 10_557 ?
O1W Dy6 O1W 136.0(3) 3_665 10_557 ?
O1W Dy6 O1W 82.9(8) . 10_557 ?
O1 Mn1 O1 83.9(2) 2_665 . ?
O1 Mn1 O1 83.9(2) 2_665 3_565 ?
O1 Mn1 O1 83.9(2) . 3_565 ?
O1 Mn1 O13W 94.1(3) 2_665 3_565 ?
O1 Mn1 O13W 97.7(3) . 3_565 ?
O1 Mn1 O13W 177.4(3) 3_565 3_565 ?
O1 Mn1 O13W 97.7(3) 2_665 . ?
O1 Mn1 O13W 177.4(3) . . ?
O1 Mn1 O13W 94.1(3) 3_565 . ?
O13W Mn1 O13W 84.3(3) 3_565 . ?
O1 Mn1 O13W 177.4(3) 2_665 2_665 ?
O1 Mn1 O13W 94.1(3) . 2_665 ?
O1 Mn1 O13W 97.7(3) 3_565 2_665 ?
O13W Mn1 O13W 84.3(3) 3_565 2_665 ?
O13W Mn1 O13W 84.3(3) . 2_665 ?
O1 Mn1 Dy1 41.9(2) 2_665 2_665 ?
O1 Mn1 Dy1 43.15(19) . 2_665 ?
O1 Mn1 Dy1 89.59(18) 3_565 2_665 ?
O13W Mn1 Dy1 90.17(19) 3_565 2_665 ?
O13W Mn1 Dy1 138.8(2) . 2_665 ?
O13W Mn1 Dy1 135.8(2) 2_665 2_665 ?
O1 Mn1 Dy1 43.15(19) 2_665 3_565 ?
O1 Mn1 Dy1 89.59(18) . 3_565 ?
O1 Mn1 Dy1 41.9(2) 3_565 3_565 ?
O13W Mn1 Dy1 135.8(2) 3_565 3_565 ?
O13W Mn1 Dy1 90.17(19) . 3_565 ?
O13W Mn1 Dy1 138.8(2) 2_665 3_565 ?
Dy1 Mn1 Dy1 66.12(4) 2_665 3_565 ?
O1 Mn1 Dy1 89.59(18) 2_665 . ?
O1 Mn1 Dy1 41.9(2) . . ?
O1 Mn1 Dy1 43.15(19) 3_565 . ?
O13W Mn1 Dy1 138.8(2) 3_565 . ?
O13W Mn1 Dy1 135.8(2) . . ?
O13W Mn1 Dy1 90.17(19) 2_665 . ?
Dy1 Mn1 Dy1 66.12(4) 2_665 . ?
Dy1 Mn1 Dy1 66.12(4) 3_565 . ?
O23 Cl1 O22 119.6(7) . . ?
O23 Cl1 O22 119.6(8) . 2_665 ?
O22 Cl1 O22 97.8(10) . 2_665 ?
O23 Cl1 O22 119.6(7) . 3_565 ?
O22 Cl1 O22 97.8(10) . 3_565 ?
O22 Cl1 O22 97.8(10) 2_665 3_565 ?
O19 Cl2 O21 112.9(8) . 10_557 ?
O19 Cl2 O21 112.9(8) . . ?
O21 Cl2 O21 103.4(11) 10_557 . ?
O19 Cl2 O20 113.1(10) . . ?
O21 Cl2 O20 106.9(8) 10_557 . ?
O21 Cl2 O20 106.9(8) . . ?
C1 O1 Mn1 114.2(6) . . ?
C1 O1 Dy1 121.7(7) . . ?
Mn1 O1 Dy1 101.4(3) . . ?
C1 O1 Dy1 112.0(7) . 2_665 ?
Mn1 O1 Dy1 100.0(3) . 2_665 ?
Dy1 O1 Dy1 104.9(2) . 2_665 ?
C2 O2 Dy1 115.0(9) . 2_665 ?
C2 O2 Dy3 116.1(8) . 2_665 ?
Dy1 O2 Dy3 113.4(3) 2_665 2_665 ?
C3 O3 Dy3 118.6(9) . 2_665 ?
C3 O3 H3B 120.7 . . ?
Dy3 O3 H3B 120.7 2_665 . ?
C4 O4 H4B 109.5 . . ?
C5 O5 Dy2 115.8(8) . . ?
C5 O5 H5B 122.1 . . ?
Dy2 O5 H5B 122.1 . . ?
C6 O6 Dy2 124.3(9) . . ?
C6 O6 Dy1 117.4(8) . . ?
Dy2 O6 Dy1 114.1(3) . . ?
C7 O7 Dy5 119.9(9) . . ?
C7 O7 Dy4 118.7(7) . . ?
Dy5 O7 Dy4 111.5(3) . . ?
C8 O8 Dy4 116.4(8) . . ?
C8 O8 H8B 121.8 . . ?
Dy4 O8 H8B 121.8 . . ?
C9 O9 Dy2 111.7(8) . . ?
C9 O9 H9B 124.2 . . ?
Dy2 O9 H9B 124.2 . . ?
C10 O10 Dy2 119.6(6) . . ?
C10 O10 Dy3 111.5(7) . . ?
Dy2 O10 Dy3 110.7(3) . . ?
C11 O11 Dy3 115.5(9) . . ?
C11 O11 H11B 122.3 . . ?
Dy3 O11 H11B 122.3 . . ?
C12 O12 Dy5 116.4(9) . . ?
C12 O12 H12B 121.8 . . ?
Dy5 O12 H12B 121.8 . . ?
C14 O13 Dy3 139.5(11) . . ?
C14 O14 Dy2 134.1(9) . . ?
C16 O15 Dy3 132.2(9) . . ?
C16 O16 Dy1 136.0(9) . . ?
Dy1 O17 Dy1 109.7(3) 2_665 3_565 ?
Dy1 O17 Dy1 109.7(3) 2_665 . ?
Dy1 O17 Dy1 109.7(3) 3_565 . ?
Dy1 O17 H17A 109.2 2_665 . ?
Dy1 O17 H17A 109.2 3_565 . ?
Dy1 O17 H17A 109.2 . . ?
Dy2 O18 Dy3 106.9(3) . . ?
Dy2 O18 Dy1 108.9(3) . . ?
Dy3 O18 Dy1 104.7(2) . . ?
Dy2 O18 H18A 112.0 . . ?
Dy3 O18 H18A 112.0 . . ?
Dy1 O18 H18A 112.0 . . ?
O1 C1 C2 110.0(10) . . ?
O1 C1 C6 104.5(11) . . ?
C2 C1 C6 116.5(12) . . ?
O1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
C6 C1 H1A 108.5 . . ?
O2 C2 C1 113.4(12) . . ?
O2 C2 C3 119.2(16) . . ?
C1 C2 C3 110.3(14) . . ?
O2 C2 H2A 104.0 . . ?
C1 C2 H2A 104.0 . . ?
C3 C2 H2A 104.0 . . ?
O3 C3 C2 99.6(12) . . ?
O3 C3 C4 103.1(11) . . ?
C2 C3 C4 112.3(14) . . ?
O3 C3 H3A 113.5 . . ?
C2 C3 H3A 113.5 . . ?
C4 C3 H3A 113.5 . . ?
O4 C4 C5 112.7(11) . . ?
O4 C4 C3 112.9(11) . . ?
C5 C4 C3 103.8(11) . . ?
O4 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
O5 C5 C4 117.2(12) . . ?
O5 C5 C6 104.6(14) . . ?
C4 C5 C6 121.1(14) . . ?
O5 C5 H5A 104.0 . . ?
C4 C5 H5A 104.0 . . ?
C6 C5 H5A 104.0 . . ?
O6 C6 C1 111.9(13) . . ?
O6 C6 C5 106.6(13) . . ?
C1 C6 C5 108.1(15) . . ?
O6 C6 H6A 110.0 . . ?
C1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O7 C7 C8 105.2(12) . . ?
O7 C7 C12 103.2(10) . . ?
C8 C7 C12 121.1(11) . . ?
O7 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C12 C7 H7A 108.9 . . ?
O8 C8 C7 111.0(11) . . ?
O8 C8 C9 115.0(13) . . ?
C7 C8 C9 112.2(11) . . ?
O8 C8 H8A 106.0 . . ?
C7 C8 H8A 106.0 . . ?
C9 C8 H8A 106.0 . . ?
O9 C9 C10 117.7(11) . . ?
O9 C9 C8 114.9(11) . . ?
C10 C9 C8 109.7(13) . . ?
O9 C9 H9A 104.3 . . ?
C10 C9 H9A 104.3 . . ?
C8 C9 H9A 104.3 . . ?
C11 C10 O10 111.4(10) . . ?
C11 C10 C9 120.2(10) . . ?
O10 C10 C9 104.2(11) . . ?
C11 C10 H10A 106.8 . . ?
O10 C10 H10A 106.8 . . ?
C9 C10 H10A 106.8 . . ?
O11 C11 C10 108.8(11) . . ?
O11 C11 C12 110.3(13) . . ?
C10 C11 C12 112.5(12) . . ?
O11 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
O12 C12 C7 110.8(12) . . ?
O12 C12 C11 114.5(12) . . ?
C7 C12 C11 109.8(13) . . ?
O12 C12 H12A 107.1 . . ?
C7 C12 H12A 107.1 . . ?
C11 C12 H12A 107.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O13 C14 O14 124.3(16) . . ?
O13 C14 C13 125.7(15) . . ?
O14 C14 C13 108.8(13) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O16 C16 O15 126.5(14) . . ?
O16 C16 C15 122.9(15) . . ?
O15 C16 C15 110.4(15) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.221


# SQUEEZE RESULTS (APPEND TO CIF)
#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  0.000 -0.001      9845      4878 ' '
#_platon_squeeze_details ?


#_platon_compound2_details
#;
#SQUEEZE removed 4 disordered ethanol molecules, 80 disordered 
#water molecules and 24 CLO4- per formula unit. This valueis calculated 
#based upon elemental analysis data and TGA data.
#;

#_vrf_CHEMW03_compound2
#;
#PROBLEM: ALERT: The ratio of given/expected molecular weight as
#RESPONSE: This is caused by the given molecular weight being increased 
#from the atom count to account for 4 disordered ethanol molecules, 24 CLO4- 
#and 80 disordered water molecules per formula unit. This valueis calculated 
#based upon elemental analysis data and TGA data.
#;


#_vrf_PLAT043_compound2
#;
#PROBLEM: Check Reported Molecular Weight  
#RESPONSE: This is caused by the given molecular weight being increased 
#from the atom count to account for 8 disordered ethanol molecules, 24 CLO4- 
#and 80 disordered water molecules omitted by SQUEEZE.
#;

#_vrf_PLAT602_compound2
#;
#PROBLEM: A VERY LARGE Solvent Accessible VOID(S) in Structure .       
#RESPONSE: This is caused by the given molecular weight being increased 
#from the atom count to account for 8 disordered ethanol molecules, 24 CLO4-
#and 80 disordered water molecules omitted by SQUEEZE.
#;
_database_code_depnum_ccdc_archive 'CCDC 983778'
