# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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.
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data_d

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H50 Cl6 Gd4 O14, 2(C H4 O), 4(Cl) '
_chemical_formula_sum            ' C14 H58 Cl10 Gd4 O16 '
_chemical_formula_weight         1466.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1650 3.9040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.357(2)
_cell_length_b                   10.675(2)
_cell_length_c                   11.716(2)
_cell_angle_alpha                87.65(3)
_cell_angle_beta                 86.18(3)
_cell_angle_gamma                62.59(3)
_cell_volume                     1147.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11327
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    6.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11327
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5248
_reflns_number_gt                4459
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
;

_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)+(0.0000P)²+0.8444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    MIXED
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5193
_refine_ls_number_parameters     211
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.04362(3) 0.37836(3) 0.428826(17) 0.02108(8) Uani 1 1 d . . .
Gd2 Gd -0.17006(3) 0.44798(3) 0.759450(17) 0.02371(8) Uani 1 1 d . . .
C1 C -0.4655(9) 0.7503(9) 0.6703(8) 0.090(3) Uani 1 1 d . . .
H1A H -0.5682 0.8052 0.6871 0.135 Uiso 1 1 calc R . .
H1B H -0.4487 0.7185 0.5928 0.135 Uiso 1 1 calc R . .
H1C H -0.4175 0.8073 0.6802 0.135 Uiso 1 1 calc R . .
C1M C 0.3734(13) -0.0436(12) 0.1070(8) 0.105(4) Uani 1 1 d U . .
H103 H 0.4293 -0.0859 0.0376 0.158 Uiso 1 1 d R . .
H101 H 0.3904 0.0335 0.1262 0.158 Uiso 1 1 d R . .
H102 H 0.2718 -0.0106 0.0929 0.158 Uiso 1 1 d R . .
C2 C -0.2636(12) 0.6188(10) 1.0302(6) 0.091(3) Uani 1 1 d . . .
H2A H -0.2661 0.5936 1.1096 0.137 Uiso 1 1 calc R . .
H2B H -0.3586 0.6893 1.0106 0.137 Uiso 1 1 calc R . .
H2C H -0.1949 0.6554 1.0163 0.137 Uiso 1 1 calc R . .
C3 C 0.0590(9) 0.1544(8) 0.9197(5) 0.060(2) Uani 1 1 d . . .
H3A H 0.1593 0.0845 0.9170 0.090 Uiso 1 1 calc R . .
H3B H -0.0020 0.1091 0.9161 0.090 Uiso 1 1 calc R . .
H3C H 0.0360 0.2058 0.9897 0.090 Uiso 1 1 calc R . .
C4 C 0.2630(9) 0.0436(8) 0.4103(7) 0.063(2) Uani 1 1 d . . .
H4A H 0.3304 -0.0253 0.4606 0.095 Uiso 1 1 calc R . .
H4B H 0.3152 0.0741 0.3546 0.095 Uiso 1 1 calc R . .
H4C H 0.2128 0.0024 0.3721 0.095 Uiso 1 1 calc R . .
C5 C -0.0916(10) 0.0882(8) 0.3393(6) 0.063(2) Uani 1 1 d . . .
H5A H -0.1372 0.0658 0.2802 0.095 Uiso 1 1 calc R . .
H5B H -0.1326 0.0772 0.4127 0.095 Uiso 1 1 calc R . .
H5C H 0.0112 0.0259 0.3348 0.095 Uiso 1 1 calc R . .
C6 C -0.4087(8) 0.5559(9) 0.3667(7) 0.060(2) Uani 1 1 d . . .
H6A H -0.4738 0.6374 0.3248 0.090 Uiso 1 1 calc R . .
H6B H -0.4415 0.5653 0.4460 0.090 Uiso 1 1 calc R . .
H6C H -0.4069 0.4728 0.3367 0.090 Uiso 1 1 calc R . .
O1 O -0.4093(5) 0.6318(5) 0.7458(4) 0.0440(11) Uani 1 1 d . . .
H302 H -0.4787 0.6293 0.7872 0.053 Uiso 1 1 d R . .
O2 O -0.2211(6) 0.4978(6) 0.9625(3) 0.0558(14) Uani 1 1 d . . .
H200 H -0.1541 0.4291 0.9967 0.067 Uiso 1 1 d R . .
O3 O -0.3002(6) 0.3267(5) 0.8466(3) 0.0494(13) Uani 1 1 d . . .
H2O3 H -0.2789 0.3403 0.9122 0.059 Uiso 1 1 d R . .
O4 O -0.1155(5) 0.2288(5) 0.3251(3) 0.0393(11) Uani 1 1 d . . .
H1O4 H -0.1902 0.2810 0.2884 0.047 Uiso 1 1 d R . .
O5 O 0.1608(5) 0.1609(5) 0.4746(3) 0.0417(10) Uani 1 1 d . . .
H1O5 H 0.1830 0.1562 0.5437 0.050 Uiso 1 1 d R . .
O6 O -0.2685(5) 0.5449(5) 0.3561(3) 0.0402(11) Uani 1 1 d . . .
H400 H -0.2601 0.6150 0.3265 0.048 Uiso 1 1 d R . .
O7 O 0.0349(5) 0.2486(5) 0.8257(3) 0.0447(11) Uani 1 1 d D . .
O1M O 0.4113(7) -0.1485(7) 0.1911(4) 0.0741(18) Uani 1 1 d U . .
H111 H 0.3500 -0.1596 0.2388 0.089 Uiso 1 1 d R . .
Cl1 Cl -0.3075(2) 0.2989(2) 0.11240(11) 0.0496(4) Uani 1 1 d . . .
Cl2 Cl 0.32386(18) 0.14934(18) 0.68969(14) 0.0460(4) Uani 1 1 d . . .
Cl3 Cl 0.0748(2) 0.35367(19) 0.20111(11) 0.0453(4) Uani 1 1 d . . .
Cl4 Cl -0.20137(18) 0.29025(17) 0.59086(10) 0.0354(3) Uani 1 1 d . . .
Cl5 Cl -0.0091(4) 0.5823(4) 0.3828(3) 0.0477(8) Uani 0.50 1 d P . .
Cl6 Cl 0.1355(4) 0.4602(4) 0.4172(3) 0.0481(8) Uani 0.50 1 d P . .
H7 H 0.111(5) 0.218(8) 0.780(5) 0.072 Uiso 1 1 d 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
Gd1 O6 2.375(4) . ?
Gd1 Cl6 2.376(4) 2_566 ?
Gd1 Cl6 2.381(3) . ?
Gd1 O5 2.384(5) . ?
Gd1 Cl5 2.398(3) . ?
Gd1 Cl5 2.407(3) 2_566 ?
Gd1 O4 2.440(3) . ?
Gd1 Cl4 2.8307(14) . ?
Gd1 Cl3 2.8311(15) . ?
Gd1 Gd1 3.6137(10) 2_566 ?
Gd1 Gd2 3.9920(10) . ?
Gd1 Gd2 3.9990(11) 2_566 ?
Gd2 Cl5 2.325(4) 2_566 ?
Gd2 Cl6 2.330(3) 2_566 ?
Gd2 O7 2.358(5) . ?
Gd2 O1 2.359(5) . ?
Gd2 O3 2.418(4) . ?
Gd2 O2 2.429(4) . ?
Gd2 Cl4 2.7752(15) . ?
Gd2 Cl3 2.7813(15) 2_566 ?
Gd2 Gd1 3.9990(11) 2_566 ?
Gd2 H2O3 2.5589 . ?
C1 O1 1.421(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1M O1M 1.390(9) . ?
C1M H103 0.9634 . ?
C1M H101 0.9555 . ?
C1M H102 0.9678 . ?
C2 O2 1.415(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O7 1.414(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O5 1.417(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O4 1.409(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 O6 1.399(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O1 H302 0.8502 . ?
O2 H200 0.8508 . ?
O3 H2O3 0.8499 . ?
O4 H1O4 0.8500 . ?
O5 H1O5 0.8499 . ?
O6 H400 0.8501 . ?
O7 H7 0.85(2) . ?
O1M H111 0.8639 . ?
Cl3 Gd2 2.7813(15) 2_566 ?
Cl5 Cl6 1.530(5) . ?
Cl5 Gd2 2.325(4) 2_566 ?
Cl5 Gd1 2.407(3) 2_566 ?
Cl6 Gd2 2.330(3) 2_566 ?
Cl6 Gd1 2.376(4) 2_566 ?

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
O6 Gd1 Cl6 80.18(14) . 2_566 ?
O6 Gd1 Cl6 112.83(13) . . ?
Cl6 Gd1 Cl6 81.16(13) 2_566 . ?
O6 Gd1 O5 161.76(15) . . ?
Cl6 Gd1 O5 113.56(13) 2_566 . ?
Cl6 Gd1 O5 82.16(14) . . ?
O6 Gd1 Cl5 75.75(12) . . ?
Cl6 Gd1 Cl5 69.79(12) 2_566 . ?
Cl6 Gd1 Cl5 37.35(12) . . ?
O5 Gd1 Cl5 119.42(14) . . ?
O6 Gd1 Cl5 117.45(15) . 2_566 ?
Cl6 Gd1 Cl5 37.31(12) 2_566 2_566 ?
Cl6 Gd1 Cl5 69.56(11) . 2_566 ?
O5 Gd1 Cl5 76.71(14) . 2_566 ?
Cl5 Gd1 Cl5 82.45(11) . 2_566 ?
O6 Gd1 O4 77.74(15) . . ?
Cl6 Gd1 O4 138.52(14) 2_566 . ?
Cl6 Gd1 O4 139.98(13) . . ?
O5 Gd1 O4 84.07(15) . . ?
Cl5 Gd1 O4 135.46(11) . . ?
Cl5 Gd1 O4 141.94(11) 2_566 . ?
O6 Gd1 Cl4 88.66(10) . . ?
Cl6 Gd1 Cl4 70.71(8) 2_566 . ?
Cl6 Gd1 Cl4 141.14(8) . . ?
O5 Gd1 Cl4 85.08(11) . . ?
Cl5 Gd1 Cl4 139.38(10) . . ?
Cl5 Gd1 Cl4 71.81(8) 2_566 . ?
O4 Gd1 Cl4 74.09(9) . . ?
O6 Gd1 Cl3 86.65(12) . . ?
Cl6 Gd1 Cl3 141.13(8) 2_566 . ?
Cl6 Gd1 Cl3 70.58(8) . . ?
O5 Gd1 Cl3 88.93(11) . . ?
Cl5 Gd1 Cl3 71.55(9) . . ?
Cl5 Gd1 Cl3 139.03(9) 2_566 . ?
O4 Gd1 Cl3 71.77(10) . . ?
Cl4 Gd1 Cl3 145.76(4) . . ?
O6 Gd1 Gd1 98.26(10) . 2_566 ?
Cl6 Gd1 Gd1 40.63(8) 2_566 2_566 ?
Cl6 Gd1 Gd1 40.53(9) . 2_566 ?
O5 Gd1 Gd1 99.96(10) . 2_566 ?
Cl5 Gd1 Gd1 41.31(7) . 2_566 ?
Cl5 Gd1 Gd1 41.14(8) 2_566 2_566 ?
O4 Gd1 Gd1 175.82(10) . 2_566 ?
Cl4 Gd1 Gd1 107.21(3) . 2_566 ?
Cl3 Gd1 Gd1 107.03(4) . 2_566 ?
O6 Gd1 Gd2 96.46(11) . . ?
Cl6 Gd1 Gd2 31.63(8) 2_566 . ?
Cl6 Gd1 Gd2 99.54(8) . . ?
O5 Gd1 Gd2 90.91(11) . . ?
Cl5 Gd1 Gd2 99.98(8) . . ?
Cl5 Gd1 Gd2 31.84(8) 2_566 . ?
O4 Gd1 Gd2 118.11(9) . . ?
Cl4 Gd1 Gd2 44.04(3) . . ?
Cl3 Gd1 Gd2 170.05(3) . . ?
Gd1 Gd1 Gd2 63.21(2) 2_566 . ?
O6 Gd1 Gd2 91.00(9) . 2_566 ?
Cl6 Gd1 Gd2 99.45(8) 2_566 2_566 ?
Cl6 Gd1 Gd2 31.53(7) . 2_566 ?
O5 Gd1 Gd2 98.08(11) . 2_566 ?
Cl5 Gd1 Gd2 31.59(9) . 2_566 ?
Cl5 Gd1 Gd2 99.64(8) 2_566 2_566 ?
O4 Gd1 Gd2 115.53(9) . 2_566 ?
Cl4 Gd1 Gd2 170.06(3) . 2_566 ?
Cl3 Gd1 Gd2 44.06(3) . 2_566 ?
Gd1 Gd1 Gd2 63.015(19) 2_566 2_566 ?
Gd2 Gd1 Gd2 126.227(19) . 2_566 ?
Cl5 Gd2 Cl6 38.39(12) 2_566 2_566 ?
Cl5 Gd2 O7 77.44(14) 2_566 . ?
Cl6 Gd2 O7 115.76(14) 2_566 . ?
Cl5 Gd2 O1 120.64(13) 2_566 . ?
Cl6 Gd2 O1 82.29(14) 2_566 . ?
O7 Gd2 O1 161.90(15) . . ?
Cl5 Gd2 O3 140.49(15) 2_566 . ?
Cl6 Gd2 O3 140.12(11) 2_566 . ?
O7 Gd2 O3 83.07(16) . . ?
O1 Gd2 O3 81.64(16) . . ?
Cl5 Gd2 O2 139.59(14) 2_566 . ?
Cl6 Gd2 O2 143.70(14) 2_566 . ?
O7 Gd2 O2 82.48(18) . . ?
O1 Gd2 O2 83.09(18) . . ?
O3 Gd2 O2 69.24(15) . . ?
Cl5 Gd2 Cl4 74.01(9) 2_566 . ?
Cl6 Gd2 Cl4 72.38(9) 2_566 . ?
O7 Gd2 Cl4 91.26(13) . . ?
O1 Gd2 Cl4 93.30(12) . . ?
O3 Gd2 Cl4 72.41(10) . . ?
O2 Gd2 Cl4 141.60(11) . . ?
Cl5 Gd2 Cl3 73.51(9) 2_566 2_566 ?
Cl6 Gd2 Cl3 72.20(9) 2_566 2_566 ?
O7 Gd2 Cl3 97.07(13) . 2_566 ?
O1 Gd2 Cl3 89.56(11) . 2_566 ?
O3 Gd2 Cl3 143.57(11) . 2_566 ?
O2 Gd2 Cl3 74.65(11) . 2_566 ?
Cl4 Gd2 Cl3 143.71(4) . 2_566 ?
Cl5 Gd2 Gd1 33.10(8) 2_566 . ?
Cl6 Gd2 Gd1 32.34(9) 2_566 . ?
O7 Gd2 Gd1 95.01(11) . . ?
O1 Gd2 Gd1 100.61(11) . . ?
O3 Gd2 Gd1 117.54(10) . . ?
O2 Gd2 Gd1 172.54(11) . . ?
Cl4 Gd2 Gd1 45.16(3) . . ?
Cl3 Gd2 Gd1 98.79(4) 2_566 . ?
Cl5 Gd2 Gd1 32.71(9) 2_566 2_566 ?
Cl6 Gd2 Gd1 32.31(8) 2_566 2_566 ?
O7 Gd2 Gd1 97.70(11) . 2_566 ?
O1 Gd2 Gd1 98.88(10) . 2_566 ?
O3 Gd2 Gd1 171.29(10) . 2_566 ?
O2 Gd2 Gd1 119.46(11) . 2_566 ?
Cl4 Gd2 Gd1 98.89(3) . 2_566 ?
Cl3 Gd2 Gd1 45.06(3) 2_566 2_566 ?
Gd1 Gd2 Gd1 53.773(19) . 2_566 ?
Cl5 Gd2 H2O3 149.3 2_566 . ?
Cl6 Gd2 H2O3 158.9 2_566 . ?
O7 Gd2 H2O3 76.3 . . ?
O1 Gd2 H2O3 86.1 . . ?
O3 Gd2 H2O3 19.4 . . ?
O2 Gd2 H2O3 50.8 . . ?
Cl4 Gd2 H2O3 90.9 . . ?
Cl3 Gd2 H2O3 125.4 2_566 . ?
Gd1 Gd2 H2O3 135.5 . . ?
Gd1 Gd2 H2O3 168.7 2_566 . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1M C1M H103 107.9 . . ?
O1M C1M H101 113.6 . . ?
H103 C1M H101 109.2 . . ?
O1M C1M H102 108.0 . . ?
H103 C1M H102 107.4 . . ?
H101 C1M H102 110.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7 C3 H3A 109.5 . . ?
O7 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O7 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O5 C4 H4A 109.5 . . ?
O5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 O1 Gd2 130.3(4) . . ?
C1 O1 H302 109.6 . . ?
Gd2 O1 H302 119.8 . . ?
C2 O2 Gd2 135.0(4) . . ?
C2 O2 H200 107.0 . . ?
Gd2 O2 H200 106.2 . . ?
Gd2 O3 H2O3 89.7 . . ?
C5 O4 Gd1 133.8(3) . . ?
C5 O4 H1O4 114.0 . . ?
Gd1 O4 H1O4 108.9 . . ?
C4 O5 Gd1 134.5(4) . . ?
C4 O5 H1O5 112.2 . . ?
Gd1 O5 H1O5 112.9 . . ?
C6 O6 Gd1 132.4(4) . . ?
C6 O6 H400 117.1 . . ?
Gd1 O6 H400 109.9 . . ?
C3 O7 Gd2 134.5(4) . . ?
C3 O7 H7 110(5) . . ?
Gd2 O7 H7 115(5) . . ?
C1M O1M H111 124.6 . . ?
Gd2 Cl3 Gd1 90.88(5) 2_566 . ?
Gd2 Cl4 Gd1 90.81(4) . . ?
Cl6 Cl5 Gd2 70.98(18) . 2_566 ?
Cl6 Cl5 Gd1 70.73(18) . . ?
Gd2 Cl5 Gd1 115.70(16) 2_566 . ?
Cl6 Cl5 Gd1 70.27(17) . 2_566 ?
Gd2 Cl5 Gd1 115.05(13) 2_566 2_566 ?
Gd1 Cl5 Gd1 97.55(11) . 2_566 ?
Cl5 Cl6 Gd2 70.63(16) . 2_566 ?
Cl5 Cl6 Gd1 72.41(19) . 2_566 ?
Gd2 Cl6 Gd1 116.03(15) 2_566 2_566 ?
Cl5 Cl6 Gd1 71.92(17) . . ?
Gd2 Cl6 Gd1 116.15(13) 2_566 . ?
Gd1 Cl6 Gd1 98.84(13) 2_566 . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.168
_database_code_depnum_ccdc_archive 'CCDC 851931'
#######################################################################
#
#                 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_c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H50 Cl6 Dy4 O14, 2(C H4 O), 4(Cl) '
_chemical_formula_sum            'C14 H58 Cl10 Dy4 O16'
_chemical_formula_weight         1487.10

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.328(2)
_cell_length_b                   10.653(2)
_cell_length_c                   11.639(2)
_cell_angle_alpha                87.55(3)
_cell_angle_beta                 86.14(3)
_cell_angle_gamma                62.66(3)
_cell_volume                     1134.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11167
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    7.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_T_max  0.395
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11167
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5203
_reflns_number_gt                4620
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
;

_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)+(0.0470P)²+7.1137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5203
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.04465(3) 0.38007(3) 0.42843(3) 0.02175(10) Uani 1 1 d . . .
Dy2 Dy -0.16791(3) 0.44726(3) 0.75864(3) 0.02464(10) Uani 1 1 d . . .
C1 C -0.4588(12) 0.7465(12) 0.6698(13) 0.084(4) Uani 1 1 d . . .
H1A H -0.5618 0.8023 0.6859 0.127 Uiso 1 1 calc R . .
H1B H -0.4413 0.7150 0.5916 0.127 Uiso 1 1 calc R . .
H1C H -0.4099 0.8027 0.6806 0.127 Uiso 1 1 calc R . .
C1M C 0.377(2) -0.0431(19) 0.1094(17) 0.122(6) Uani 1 1 d . . .
H1M1 H 0.4313 0.0071 0.1219 0.183 Uiso 1 1 calc R . .
H1M2 H 0.2742 0.0212 0.1142 0.183 Uiso 1 1 calc R . .
H1M3 H 0.4036 -0.0847 0.0344 0.183 Uiso 1 1 calc R . .
C2 C -0.2689(16) 0.6194(13) 1.0277(10) 0.082(4) Uani 1 1 d . . .
H2A H -0.2718 0.5953 1.1079 0.124 Uiso 1 1 calc R . .
H2B H -0.3652 0.6857 1.0064 0.124 Uiso 1 1 calc R . .
H2C H -0.2042 0.6611 1.0139 0.124 Uiso 1 1 calc R . .
C3 C 0.0624(12) 0.1557(11) 0.9201(9) 0.063(3) Uani 1 1 d . . .
H3A H 0.1633 0.0865 0.9159 0.095 Uiso 1 1 calc R . .
H3B H 0.0020 0.1090 0.9195 0.095 Uiso 1 1 calc R . .
H3C H 0.0411 0.2080 0.9900 0.095 Uiso 1 1 calc R . .
C4 C 0.2573(13) 0.0466(10) 0.4053(11) 0.069(3) Uani 1 1 d . . .
H4A H 0.3268 -0.0228 0.4545 0.104 Uiso 1 1 calc R . .
H4B H 0.3077 0.0768 0.3470 0.104 Uiso 1 1 calc R . .
H4C H 0.2045 0.0060 0.3694 0.104 Uiso 1 1 calc R . .
C5 C -0.0978(14) 0.0919(10) 0.3418(11) 0.064(3) Uani 1 1 d . . .
H5A H -0.1418 0.0694 0.2811 0.095 Uiso 1 1 calc R . .
H5B H -0.1440 0.0854 0.4146 0.095 Uiso 1 1 calc R . .
H5C H 0.0044 0.0266 0.3412 0.095 Uiso 1 1 calc R . .
C6 C -0.4101(9) 0.5550(10) 0.3665(10) 0.056(2) Uani 1 1 d . . .
H6A H -0.4080 0.4746 0.4085 0.084 Uiso 1 1 calc R . .
H6B H -0.4437 0.5580 0.2910 0.084 Uiso 1 1 calc R . .
H6C H -0.4750 0.6398 0.4066 0.084 Uiso 1 1 calc R . .
O1 O -0.4053(6) 0.6289(6) 0.7448(6) 0.0439(13) Uani 1 1 d . . .
H2O1 H -0.4400 0.6584 0.8122 0.053 Uiso 1 1 d R . .
O2 O -0.2185(9) 0.4966(7) 0.9616(5) 0.0571(18) Uani 1 1 d . . .
H1O2 H -0.1529 0.4283 0.9974 0.069 Uiso 1 1 d R . .
O3 O -0.2995(7) 0.3311(7) 0.8451(5) 0.0517(16) Uani 1 1 d . . .
H1O3 H -0.3192 0.2629 0.8615 0.062 Uiso 1 1 d R . .
O4 O -0.1152(7) 0.2306(6) 0.3250(5) 0.0399(12) Uani 1 1 d . . .
H1O4 H -0.1888 0.2853 0.2877 0.048 Uiso 1 1 d R . .
O5 O 0.1592(6) 0.1634(5) 0.4709(6) 0.0432(13) Uani 1 1 d . . .
H1O5 H 0.1811 0.1575 0.5407 0.052 Uiso 1 1 d R . .
O6 O -0.2676(5) 0.5439(6) 0.3567(5) 0.0384(12) Uani 1 1 d . . .
H2O6 H -0.2711 0.6249 0.3462 0.046 Uiso 1 1 d R . .
O7 O 0.0340(6) 0.2492(6) 0.8244(5) 0.0447(14) Uani 1 1 d . . .
H2O7 H 0.1085 0.2315 0.7796 0.054 Uiso 1 1 d R . .
O1M O 0.4063(10) -0.1469(10) 0.1912(8) 0.083(3) Uani 1 1 d . . .
H223 H 0.4929 -0.2001 0.2136 0.099 Uiso 1 1 d R . .
Cl1 Cl -0.3100(3) 0.2995(3) 0.11167(19) 0.0521(5) Uani 1 1 d . . .
Cl2 Cl 0.3248(2) 0.1485(2) 0.6863(2) 0.0482(5) Uani 1 1 d . . .
Cl3 Cl 0.0703(3) 0.3577(2) 0.19997(17) 0.0473(5) Uani 1 1 d . . .
Cl4 Cl -0.2017(2) 0.2917(2) 0.58946(16) 0.0361(4) Uani 1 1 d . . .
Cl5 Cl -0.0094(5) 0.5835(5) 0.3836(4) 0.0466(9) Uani 0.50 1 d P . .
Cl6 Cl 0.1347(5) 0.4595(4) 0.4164(4) 0.0466(9) Uani 0.50 1 d P . .


_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 O6 2.343(5) . ?
Dy1 Cl6 2.358(4) . ?
Dy1 O5 2.363(5) . ?
Dy1 Cl6 2.372(4) 2_566 ?
Dy1 Cl5 2.384(5) 2_566 ?
Dy1 Cl5 2.388(5) . ?
Dy1 O4 2.421(5) . ?
Dy1 Cl4 2.8053(19) . ?
Dy1 Cl3 2.812(2) . ?
Dy1 Dy1 3.5903(10) 2_566 ?
Dy1 Dy2 3.9552(11) . ?
Dy1 Dy2 3.9582(11) 2_566 ?
Dy2 Cl5 2.300(4) 2_566 ?
Dy2 Cl6 2.302(5) 2_566 ?
Dy2 O7 2.329(6) . ?
Dy2 O1 2.335(5) . ?
Dy2 O3 2.377(6) . ?
Dy2 O2 2.412(6) . ?
Dy2 Cl3 2.765(2) 2_566 ?
Dy2 Cl4 2.7651(19) . ?
Dy2 Dy1 3.9582(11) 2_566 ?
C1 O1 1.405(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1M O1M 1.364(17) . ?
C1M H1M1 0.9600 . ?
C1M H1M2 0.9600 . ?
C1M H1M3 0.9600 . ?
C2 O2 1.408(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O7 1.414(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O5 1.406(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O4 1.410(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 O6 1.419(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O1 H2O1 0.8499 . ?
O2 H1O2 0.8496 . ?
O3 H1O3 0.8500 . ?
O4 H1O4 0.8500 . ?
O5 H1O5 0.8494 . ?
O6 H2O6 0.8498 . ?
O7 H2O7 0.8490 . ?
O1M H223 0.8614 . ?
Cl3 Dy2 2.765(2) 2_566 ?
Cl5 Cl6 1.528(6) . ?
Cl5 Dy2 2.300(4) 2_566 ?
Cl5 Dy1 2.384(5) 2_566 ?
Cl6 Dy2 2.302(5) 2_566 ?
Cl6 Dy1 2.372(4) 2_566 ?

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
O6 Dy1 Cl6 113.51(17) . . ?
O6 Dy1 O5 161.1(2) . . ?
Cl6 Dy1 O5 81.69(18) . . ?
O6 Dy1 Cl6 80.59(18) . 2_566 ?
Cl6 Dy1 Cl6 81.25(16) . 2_566 ?
O5 Dy1 Cl6 114.10(18) . 2_566 ?
O6 Dy1 Cl5 117.98(18) . 2_566 ?
Cl6 Dy1 Cl5 69.74(16) . 2_566 ?
O5 Dy1 Cl5 77.01(18) . 2_566 ?
Cl6 Dy1 Cl5 37.47(15) 2_566 2_566 ?
O6 Dy1 Cl5 76.29(17) . . ?
Cl6 Dy1 Cl5 37.55(15) . . ?
O5 Dy1 Cl5 119.17(18) . . ?
Cl6 Dy1 Cl5 69.44(15) 2_566 . ?
Cl5 Dy1 Cl5 82.42(17) 2_566 . ?
O6 Dy1 O4 77.8(2) . . ?
Cl6 Dy1 O4 139.49(18) . . ?
O5 Dy1 O4 83.3(2) . . ?
Cl6 Dy1 O4 139.01(18) 2_566 . ?
Cl5 Dy1 O4 141.50(17) 2_566 . ?
Cl5 Dy1 O4 135.98(17) . . ?
O6 Dy1 Cl4 88.30(15) . . ?
Cl6 Dy1 Cl4 141.42(12) . . ?
O5 Dy1 Cl4 85.66(16) . . ?
Cl6 Dy1 Cl4 71.02(11) 2_566 . ?
Cl5 Dy1 Cl4 71.94(12) 2_566 . ?
Cl5 Dy1 Cl4 139.32(11) . . ?
O4 Dy1 Cl4 73.90(15) . . ?
O6 Dy1 Cl3 86.25(16) . . ?
Cl6 Dy1 Cl3 70.70(12) . . ?
O5 Dy1 Cl3 88.57(17) . . ?
Cl6 Dy1 Cl3 141.00(12) 2_566 . ?
Cl5 Dy1 Cl3 139.38(12) 2_566 . ?
Cl5 Dy1 Cl3 71.82(12) . . ?
O4 Dy1 Cl3 71.53(15) . . ?
Cl4 Dy1 Cl3 145.38(5) . . ?
O6 Dy1 Dy1 98.86(14) . 2_566 ?
Cl6 Dy1 Dy1 40.77(11) . 2_566 ?
O5 Dy1 Dy1 100.07(14) . 2_566 ?
Cl6 Dy1 Dy1 40.48(11) 2_566 2_566 ?
Cl5 Dy1 Dy1 41.25(11) 2_566 2_566 ?
Cl5 Dy1 Dy1 41.17(11) . 2_566 ?
O4 Dy1 Dy1 176.46(14) . 2_566 ?
Cl4 Dy1 Dy1 107.37(4) . 2_566 ?
Cl3 Dy1 Dy1 107.24(5) . 2_566 ?
O6 Dy1 Dy2 96.64(15) . . ?
Cl6 Dy1 Dy2 99.58(11) . . ?
O5 Dy1 Dy2 91.54(16) . . ?
Cl6 Dy1 Dy2 31.67(11) 2_566 . ?
Cl5 Dy1 Dy2 31.75(11) 2_566 . ?
Cl5 Dy1 Dy2 99.66(11) . . ?
O4 Dy1 Dy2 118.25(14) . . ?
Cl4 Dy1 Dy2 44.35(4) . . ?
Cl3 Dy1 Dy2 170.17(4) . . ?
Dy1 Dy1 Dy2 63.06(2) 2_566 . ?
O6 Dy1 Dy2 91.38(14) . 2_566 ?
Cl6 Dy1 Dy2 31.43(11) . 2_566 ?
O5 Dy1 Dy2 97.57(16) . 2_566 ?
Cl6 Dy1 Dy2 99.24(11) 2_566 2_566 ?
Cl5 Dy1 Dy2 99.66(11) 2_566 2_566 ?
Cl5 Dy1 Dy2 31.73(10) . 2_566 ?
O4 Dy1 Dy2 115.62(14) . 2_566 ?
Cl4 Dy1 Dy2 170.18(4) . 2_566 ?
Cl3 Dy1 Dy2 44.30(4) . 2_566 ?
Dy1 Dy1 Dy2 62.977(19) 2_566 2_566 ?
Dy2 Dy1 Dy2 126.04(2) . 2_566 ?
Cl5 Dy2 Cl6 38.78(15) 2_566 2_566 ?
Cl5 Dy2 O7 77.54(19) 2_566 . ?
Cl6 Dy2 O7 116.28(19) 2_566 . ?
Cl5 Dy2 O1 120.71(19) 2_566 . ?
Cl6 Dy2 O1 81.94(19) 2_566 . ?
O7 Dy2 O1 161.7(2) . . ?
Cl5 Dy2 O3 140.8(2) 2_566 . ?
Cl6 Dy2 O3 140.16(19) 2_566 . ?
O7 Dy2 O3 83.6(2) . . ?
O1 Dy2 O3 80.7(2) . . ?
Cl5 Dy2 O2 139.9(2) 2_566 . ?
Cl6 Dy2 O2 143.16(19) 2_566 . ?
O7 Dy2 O2 82.5(2) . . ?
O1 Dy2 O2 83.2(3) . . ?
O3 Dy2 O2 69.0(2) . . ?
Cl5 Dy2 Cl3 73.96(12) 2_566 2_566 ?
Cl6 Dy2 Cl3 72.35(12) 2_566 2_566 ?
O7 Dy2 Cl3 96.73(17) . 2_566 ?
O1 Dy2 Cl3 90.33(16) . 2_566 ?
O3 Dy2 Cl3 142.91(16) . 2_566 ?
O2 Dy2 Cl3 74.24(17) . 2_566 ?
Cl5 Dy2 Cl4 73.89(12) 2_566 . ?
Cl6 Dy2 Cl4 72.75(12) 2_566 . ?
O7 Dy2 Cl4 91.43(16) . . ?
O1 Dy2 Cl4 92.67(16) . . ?
O3 Dy2 Cl4 72.59(16) . . ?
O2 Dy2 Cl4 141.56(17) . . ?
Cl3 Dy2 Cl4 144.16(6) 2_566 . ?
Cl5 Dy2 Dy1 33.06(11) 2_566 . ?
Cl6 Dy2 Dy1 32.75(11) 2_566 . ?
O7 Dy2 Dy1 95.29(16) . . ?
O1 Dy2 Dy1 100.24(16) . . ?
O3 Dy2 Dy1 117.76(15) . . ?
O2 Dy2 Dy1 172.71(17) . . ?
Cl3 Dy2 Dy1 99.20(5) 2_566 . ?
Cl4 Dy2 Dy1 45.17(4) . . ?
Cl5 Dy2 Dy1 33.10(11) 2_566 2_566 ?
Cl6 Dy2 Dy1 32.29(11) 2_566 2_566 ?
O7 Dy2 Dy1 97.93(16) . 2_566 ?
O1 Dy2 Dy1 99.02(15) . 2_566 ?
O3 Dy2 Dy1 171.63(15) . 2_566 ?
O2 Dy2 Dy1 119.32(16) . 2_566 ?
Cl3 Dy2 Dy1 45.26(4) 2_566 2_566 ?
Cl4 Dy2 Dy1 99.10(4) . 2_566 ?
Dy1 Dy2 Dy1 53.96(2) . 2_566 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7 C3 H3A 109.5 . . ?
O7 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O7 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O5 C4 H4A 109.5 . . ?
O5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 O1 Dy2 129.5(6) . . ?
C1 O1 H2O1 107.4 . . ?
Dy2 O1 H2O1 108.3 . . ?
C2 O2 Dy2 134.4(7) . . ?
C2 O2 H1O2 108.7 . . ?
Dy2 O2 H1O2 107.5 . . ?
Dy2 O3 H1O3 157.2 . . ?
C5 O4 Dy1 134.3(6) . . ?
C5 O4 H1O4 114.7 . . ?
Dy1 O4 H1O4 106.8 . . ?
C4 O5 Dy1 134.4(7) . . ?
C4 O5 H1O5 113.1 . . ?
Dy1 O5 H1O5 112.3 . . ?
C6 O6 Dy1 132.9(5) . . ?
C6 O6 H2O6 110.8 . . ?
Dy1 O6 H2O6 111.6 . . ?
C3 O7 Dy2 135.9(6) . . ?
C3 O7 H2O7 113.8 . . ?
Dy2 O7 H2O7 110.2 . . ?
C1M O1M H223 123.1 . . ?
Dy2 Cl3 Dy1 90.43(6) 2_566 . ?
Dy2 Cl4 Dy1 90.47(5) . . ?
Cl6 Cl5 Dy2 70.7(2) . 2_566 ?
Cl6 Cl5 Dy1 70.8(2) . 2_566 ?
Dy2 Cl5 Dy1 115.19(18) 2_566 2_566 ?
Cl6 Cl5 Dy1 70.2(2) . . ?
Dy2 Cl5 Dy1 115.18(18) 2_566 . ?
Dy1 Cl5 Dy1 97.58(17) 2_566 . ?
Cl5 Cl6 Dy2 70.5(2) . 2_566 ?
Cl5 Cl6 Dy1 72.3(2) . . ?
Dy2 Cl6 Dy1 116.28(19) 2_566 . ?
Cl5 Cl6 Dy1 71.7(2) . 2_566 ?
Dy2 Cl6 Dy1 115.58(18) 2_566 2_566 ?
Dy1 Cl6 Dy1 98.75(16) . 2_566 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         4.026
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.224
_database_code_depnum_ccdc_archive 'CCDC 851932'
#######################################################################
#
#                 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_c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H50 Cl6 Er4 O14, 2(C H4 O), 4(Cl) '
_chemical_formula_sum            'C14 H58 Cl10 Er4 O16'
_chemical_formula_weight         1506.14

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'
Er Er -0.2586 4.9576 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.283(2)
_cell_length_b                   10.613(2)
_cell_length_c                   11.585(2)
_cell_angle_alpha                87.48(3)
_cell_angle_beta                 86.09(3)
_cell_angle_gamma                62.75(3)
_cell_volume                     1121.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11097
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    8.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_T_max  0.351
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11097
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5139
_reflns_number_gt                4544
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
;

_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)+(0.0253P)²+4.0223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5139
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.04476(2) 0.38131(2) 0.429207(18) 0.01970(7) Uani 1 1 d . . .
Er2 Er -0.16751(2) 0.44785(2) 0.757999(19) 0.02225(7) Uani 1 1 d . . .
C1 C -0.4589(9) 0.7485(9) 0.6708(10) 0.080(3) Uani 1 1 d . . .
H1A H -0.5621 0.8039 0.6882 0.121 Uiso 1 1 calc R . .
H1B H -0.4426 0.7184 0.5919 0.121 Uiso 1 1 calc R . .
H1C H -0.4097 0.8049 0.6819 0.121 Uiso 1 1 calc R . .
C1M C 0.3749(16) -0.0443(13) 0.1094(11) 0.109(4) Uani 1 1 d . . .
H1M1 H 0.4036 0.0239 0.1344 0.164 Uiso 1 1 calc R . .
H1M2 H 0.2714 0.0012 0.0991 0.164 Uiso 1 1 calc R . .
H1M3 H 0.4267 -0.0839 0.0373 0.164 Uiso 1 1 calc R . .
C2 C -0.2672(12) 0.6192(10) 1.0266(7) 0.078(3) Uani 1 1 d . . .
H2A H -0.2692 0.5942 1.1072 0.117 Uiso 1 1 calc R . .
H2B H -0.3642 0.6849 1.0058 0.117 Uiso 1 1 calc R . .
H2C H -0.2032 0.6622 1.0127 0.117 Uiso 1 1 calc R . .
C3 C 0.0574(9) 0.1553(9) 0.9199(7) 0.059(2) Uani 1 1 d . . .
H3A H 0.1584 0.0853 0.9167 0.089 Uiso 1 1 calc R . .
H3B H -0.0039 0.1094 0.9169 0.089 Uiso 1 1 calc R . .
H3C H 0.0350 0.2067 0.9907 0.089 Uiso 1 1 calc R . .
C4 C 0.2550(9) 0.0470(8) 0.4033(8) 0.067(3) Uani 1 1 d . . .
H4A H 0.3238 -0.0233 0.4529 0.100 Uiso 1 1 calc R . .
H4B H 0.3067 0.0776 0.3458 0.100 Uiso 1 1 calc R . .
H4C H 0.2020 0.0072 0.3660 0.100 Uiso 1 1 calc R . .
C5 C -0.0968(10) 0.0930(7) 0.3423(8) 0.057(2) Uani 1 1 d . . .
H5A H -0.1422 0.0716 0.2815 0.085 Uiso 1 1 calc R . .
H5B H -0.1417 0.0847 0.4157 0.085 Uiso 1 1 calc R . .
H5C H 0.0058 0.0278 0.3401 0.085 Uiso 1 1 calc R . .
C6 C -0.4084(7) 0.5524(8) 0.3678(7) 0.0507(18) Uani 1 1 d . . .
H6A H -0.4751 0.6343 0.3261 0.076 Uiso 1 1 calc R . .
H6B H -0.4404 0.5603 0.4482 0.076 Uiso 1 1 calc R . .
H6C H -0.4060 0.4687 0.3372 0.076 Uiso 1 1 calc R . .
O1 O -0.4034(4) 0.6283(4) 0.7452(4) 0.0403(10) Uani 1 1 d . . .
H2O1 H -0.4298 0.6493 0.8158 0.048 Uiso 1 1 d R . .
O2 O -0.2156(6) 0.4961(5) 0.9595(4) 0.0502(12) Uani 1 1 d . . .
H1O2 H -0.1493 0.4284 0.9959 0.060 Uiso 1 1 d R . .
O3 O -0.3005(5) 0.3339(6) 0.8436(4) 0.0462(11) Uani 1 1 d . . .
H1O3 H -0.2696 0.2513 0.8735 0.055 Uiso 1 1 d R . .
O4 O -0.1148(5) 0.2321(5) 0.3270(4) 0.0369(10) Uani 1 1 d . . .
H1O4 H -0.1883 0.2868 0.2891 0.044 Uiso 1 1 d R . .
O5 O 0.1549(5) 0.1654(4) 0.4704(4) 0.0375(10) Uani 1 1 d . . .
H1O5 H 0.1793 0.1574 0.5400 0.045 Uiso 1 1 d R . .
O6 O -0.2655(4) 0.5432(4) 0.3560(4) 0.0347(9) Uani 1 1 d . . .
H2O6 H -0.2778 0.6266 0.3675 0.042 Uiso 1 1 d R . .
O7 O 0.0319(5) 0.2514(5) 0.8239(4) 0.0404(10) Uani 1 1 d . . .
H2O7 H 0.1034 0.2092 0.7753 0.048 Uiso 1 1 d R . .
O1M O 0.4076(7) -0.1499(7) 0.1908(6) 0.0749(17) Uani 1 1 d . . .
H2 H 0.4599 -0.1548 0.2462 0.090 Uiso 1 1 d R . .
Cl1 Cl -0.31107(19) 0.3017(2) 0.11163(14) 0.0487(4) Uani 1 1 d . . .
Cl2 Cl 0.32446(17) 0.14783(16) 0.68676(16) 0.0445(4) Uani 1 1 d . . .
Cl3 Cl 0.06952(19) 0.35872(18) 0.20105(13) 0.0428(4) Uani 1 1 d . . .
Cl4 Cl -0.20109(16) 0.29287(16) 0.59005(12) 0.0335(3) Uani 1 1 d . . .
Cl5 Cl -0.0098(4) 0.5838(4) 0.3839(3) 0.0448(7) Uani 0.50 1 d P . .
Cl6 Cl 0.1346(4) 0.4593(4) 0.4173(3) 0.0446(7) Uani 0.50 1 d P . .


_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
Er1 O6 2.321(4) . ?
Er1 O5 2.329(4) . ?
Er1 Cl6 2.337(3) . ?
Er1 Cl6 2.342(3) 2_566 ?
Er1 Cl5 2.359(4) 2_566 ?
Er1 Cl5 2.368(3) . ?
Er1 O4 2.398(4) . ?
Er1 Cl4 2.7853(15) . ?
Er1 Cl3 2.7927(16) . ?
Er1 Er1 3.5465(9) 2_566 ?
Er1 Er2 3.9199(11) . ?
Er1 Er2 3.9230(11) 2_566 ?
Er2 Cl5 2.284(3) 2_566 ?
Er2 Cl6 2.291(4) 2_566 ?
Er2 O7 2.301(5) . ?
Er2 O1 2.312(4) . ?
Er2 O3 2.354(4) . ?
Er2 O2 2.382(4) . ?
Er2 Cl3 2.7387(15) 2_566 ?
Er2 Cl4 2.7392(15) . ?
Er2 Er1 3.9230(11) 2_566 ?
C1 O1 1.414(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1M O1M 1.365(12) . ?
C1M H1M1 0.9600 . ?
C1M H1M2 0.9600 . ?
C1M H1M3 0.9600 . ?
C2 O2 1.412(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O7 1.429(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O5 1.426(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O4 1.406(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 O6 1.425(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O1 H2O1 0.8501 . ?
O2 H1O2 0.8500 . ?
O3 H1O3 0.8498 . ?
O4 H1O4 0.8500 . ?
O5 H1O5 0.8500 . ?
O6 H2O6 0.8501 . ?
O7 H2O7 0.8496 . ?
O1M H2 0.8501 . ?
Cl3 Er2 2.7387(15) 2_566 ?
Cl5 Cl6 1.529(5) . ?
Cl5 Er2 2.284(3) 2_566 ?
Cl5 Er1 2.359(4) 2_566 ?
Cl6 Er2 2.291(4) 2_566 ?
Cl6 Er1 2.342(3) 2_566 ?

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
O6 Er1 O5 159.92(15) . . ?
O6 Er1 Cl6 113.74(13) . . ?
O5 Er1 Cl6 82.19(14) . . ?
O6 Er1 Cl6 80.89(14) . 2_566 ?
O5 Er1 Cl6 114.84(14) . 2_566 ?
Cl6 Er1 Cl6 81.42(12) . 2_566 ?
O6 Er1 Cl5 118.76(14) . 2_566 ?
O5 Er1 Cl5 77.31(14) . 2_566 ?
Cl6 Er1 Cl5 69.71(12) . 2_566 ?
Cl6 Er1 Cl5 37.96(12) 2_566 2_566 ?
O6 Er1 Cl5 76.19(13) . . ?
O5 Er1 Cl5 120.01(14) . . ?
Cl6 Er1 Cl5 37.93(12) . . ?
Cl6 Er1 Cl5 69.47(12) 2_566 . ?
Cl5 Er1 Cl5 82.78(13) 2_566 . ?
O6 Er1 O4 77.64(15) . . ?
O5 Er1 O4 82.29(16) . . ?
Cl6 Er1 O4 139.50(13) . . ?
Cl6 Er1 O4 138.87(13) 2_566 . ?
Cl5 Er1 O4 141.11(13) 2_566 . ?
Cl5 Er1 O4 136.03(13) . . ?
O6 Er1 Cl4 88.70(11) . . ?
O5 Er1 Cl4 85.18(12) . . ?
Cl6 Er1 Cl4 141.28(9) . . ?
Cl6 Er1 Cl4 71.08(9) 2_566 . ?
Cl5 Er1 Cl4 71.85(9) 2_566 . ?
Cl5 Er1 Cl4 139.43(9) . . ?
O4 Er1 Cl4 73.75(11) . . ?
O6 Er1 Cl3 85.70(12) . . ?
O5 Er1 Cl3 88.48(12) . . ?
Cl6 Er1 Cl3 70.88(9) . . ?
Cl6 Er1 Cl3 141.03(9) 2_566 . ?
Cl5 Er1 Cl3 139.48(9) 2_566 . ?
Cl5 Er1 Cl3 71.84(9) . . ?
O4 Er1 Cl3 71.53(11) . . ?
Cl4 Er1 Cl3 145.23(4) . . ?
O6 Er1 Er1 99.25(10) . 2_566 ?
O5 Er1 Er1 100.83(11) . 2_566 ?
Cl6 Er1 Er1 40.76(8) . 2_566 ?
Cl6 Er1 Er1 40.65(8) 2_566 2_566 ?
Cl5 Er1 Er1 41.49(8) 2_566 2_566 ?
Cl5 Er1 Er1 41.30(9) . 2_566 ?
O4 Er1 Er1 176.70(11) . 2_566 ?
Cl4 Er1 Er1 107.45(3) . 2_566 ?
Cl3 Er1 Er1 107.31(4) . 2_566 ?
O6 Er1 Er2 97.16(11) . . ?
O5 Er1 Er2 91.77(12) . . ?
Cl6 Er1 Er2 99.58(9) . . ?
Cl6 Er1 Er2 31.81(9) 2_566 . ?
Cl5 Er1 Er2 31.83(8) 2_566 . ?
Cl5 Er1 Er2 99.80(9) . . ?
O4 Er1 Er2 118.08(10) . . ?
Cl4 Er1 Er2 44.33(3) . . ?
Cl3 Er1 Er2 170.34(3) . . ?
Er1 Er1 Er2 63.16(2) 2_566 . ?
O6 Er1 Er2 91.19(10) . 2_566 ?
O5 Er1 Er2 97.99(11) . 2_566 ?
Cl6 Er1 Er2 31.68(9) . 2_566 ?
Cl6 Er1 Er2 99.40(8) 2_566 2_566 ?
Cl5 Er1 Er2 99.88(8) 2_566 2_566 ?
Cl5 Er1 Er2 31.86(8) . 2_566 ?
O4 Er1 Er2 115.61(10) . 2_566 ?
Cl4 Er1 Er2 170.37(3) . 2_566 ?
Cl3 Er1 Er2 44.28(3) . 2_566 ?
Er1 Er1 Er2 63.071(19) 2_566 2_566 ?
Er2 Er1 Er2 126.231(19) . 2_566 ?
Cl5 Er2 Cl6 39.05(12) 2_566 2_566 ?
Cl5 Er2 O7 77.54(14) 2_566 . ?
Cl6 Er2 O7 116.55(14) 2_566 . ?
Cl5 Er2 O1 121.17(15) 2_566 . ?
Cl6 Er2 O1 82.12(14) 2_566 . ?
O7 Er2 O1 161.25(16) . . ?
Cl5 Er2 O3 140.79(15) 2_566 . ?
Cl6 Er2 O3 139.65(14) 2_566 . ?
O7 Er2 O3 83.87(17) . . ?
O1 Er2 O3 80.07(17) . . ?
Cl5 Er2 O2 139.45(15) 2_566 . ?
Cl6 Er2 O2 143.25(14) 2_566 . ?
O7 Er2 O2 82.06(18) . . ?
O1 Er2 O2 83.29(18) . . ?
O3 Er2 O2 69.40(16) . . ?
Cl5 Er2 Cl3 74.07(9) 2_566 2_566 ?
Cl6 Er2 Cl3 72.55(9) 2_566 2_566 ?
O7 Er2 Cl3 96.75(12) . 2_566 ?
O1 Er2 Cl3 90.37(12) . 2_566 ?
O3 Er2 Cl3 142.98(11) . 2_566 ?
O2 Er2 Cl3 74.01(12) . 2_566 ?
Cl5 Er2 Cl4 73.80(9) 2_566 . ?
Cl6 Er2 Cl4 72.67(9) 2_566 . ?
O7 Er2 Cl4 91.33(12) . . ?
O1 Er2 Cl4 92.97(12) . . ?
O3 Er2 Cl4 72.45(11) . . ?
O2 Er2 Cl4 141.75(12) . . ?
Cl3 Er2 Cl4 144.22(4) 2_566 . ?
Cl5 Er2 Er1 33.01(9) 2_566 . ?
Cl6 Er2 Er1 32.61(8) 2_566 . ?
O7 Er2 Er1 95.44(11) . . ?
O1 Er2 Er1 100.53(12) . . ?
O3 Er2 Er1 117.72(11) . . ?
O2 Er2 Er1 172.28(12) . . ?
Cl3 Er2 Er1 99.13(4) 2_566 . ?
Cl4 Er2 Er1 45.28(3) . . ?
Cl5 Er2 Er1 33.18(8) 2_566 2_566 ?
Cl6 Er2 Er1 32.39(8) 2_566 2_566 ?
O7 Er2 Er1 98.08(11) . 2_566 ?
O1 Er2 Er1 99.25(11) . 2_566 ?
O3 Er2 Er1 171.33(11) . 2_566 ?
O2 Er2 Er1 119.19(12) . 2_566 ?
Cl3 Er2 Er1 45.39(3) 2_566 2_566 ?
Cl4 Er2 Er1 99.02(3) . 2_566 ?
Er1 Er2 Er1 53.77(2) . 2_566 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7 C3 H3A 109.5 . . ?
O7 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O7 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O5 C4 H4A 109.5 . . ?
O5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 O1 Er2 130.1(4) . . ?
C1 O1 H2O1 112.6 . . ?
Er2 O1 H2O1 102.1 . . ?
C2 O2 Er2 134.7(5) . . ?
C2 O2 H1O2 108.0 . . ?
Er2 O2 H1O2 108.2 . . ?
Er2 O3 H1O3 129.6 . . ?
C5 O4 Er1 135.1(4) . . ?
C5 O4 H1O4 114.5 . . ?
Er1 O4 H1O4 106.7 . . ?
C4 O5 Er1 134.7(5) . . ?
C4 O5 H1O5 111.5 . . ?
Er1 O5 H1O5 113.5 . . ?
C6 O6 Er1 131.7(4) . . ?
C6 O6 H2O6 105.3 . . ?
Er1 O6 H2O6 108.9 . . ?
C3 O7 Er2 135.3(4) . . ?
C3 O7 H2O7 105.5 . . ?
Er2 O7 H2O7 116.9 . . ?
C1M O1M H2 119.7 . . ?
Er2 Cl3 Er1 90.34(5) 2_566 . ?
Er2 Cl4 Er1 90.39(4) . . ?
Cl6 Cl5 Er2 70.70(18) . 2_566 ?
Cl6 Cl5 Er1 70.40(19) . 2_566 ?
Er2 Cl5 Er1 115.15(14) 2_566 2_566 ?
Cl6 Cl5 Er1 69.93(18) . . ?
Er2 Cl5 Er1 114.96(14) 2_566 . ?
Er1 Cl5 Er1 97.22(13) 2_566 . ?
Cl5 Cl6 Er2 70.24(19) . 2_566 ?
Cl5 Cl6 Er1 72.15(17) . . ?
Er2 Cl6 Er1 115.94(15) 2_566 . ?
Cl5 Cl6 Er1 71.64(18) . 2_566 ?
Er2 Cl6 Er1 115.58(14) 2_566 2_566 ?
Er1 Cl6 Er1 98.58(12) . 2_566 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.525
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.167
_database_code_depnum_ccdc_archive 'CCDC 851933'
