# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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# 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_1_[Gd6Cu12]

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H142 Cu12 Gd6 N20 O90'
_chemical_formula_weight         4530.12

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.5859(19)
_cell_length_b                   32.5859(19)
_cell_length_c                   13.4651(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12382.2(18)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6642
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_T_max  0.6916
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Bruker SMART CCD area detector'
_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            17381
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5419
_reflns_number_gt                3894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT + & SHELXTL (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0235P)^2^+500.0000P] where P=(Fo^2^+2Fc^2^)/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         5419
_refine_ls_number_parameters     283
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1472
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_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 0.032144(18) -0.089386(17) 0.54126(4) 0.06200(19) Uani 1 1 d . . .
Cu1 Cu -0.03066(5) -0.18269(5) 0.38142(10) 0.0696(4) Uani 1 1 d . . .
Cu2 Cu -0.06976(6) -0.19502(8) 0.60755(12) 0.1012(6) Uani 1 1 d . . .
N1 N -0.1030(4) -0.2664(4) 0.5900(10) 0.112(4) Uani 1 1 d U . .
N2 N -0.2436(3) -0.2117(4) 0.6149(8) 0.080(3) Uani 1 1 d . . .
N3 N 0.0000 0.0000 0.5000 0.053(5) Uani 1 6 d S . .
O1 O -0.1010(2) -0.1999(2) 0.4830(5) 0.0588(16) Uani 1 1 d . . .
O2 O -0.1730(2) -0.1746(2) 0.4919(5) 0.0611(17) Uani 1 1 d . . .
O3 O -0.1804(2) -0.24754(19) 0.5267(5) 0.0505(15) Uani 1 1 d . . .
O4 O -0.0458(3) -0.1267(3) 0.5960(6) 0.086(3) Uani 1 1 d . . .
H4B H -0.0494 -0.1148 0.6491 0.104 Uiso 1 1 d R . .
O5 O -0.0204(2) -0.1194(2) 0.3999(5) 0.0606(17) Uani 1 1 d . . .
H5A H -0.0091 -0.1021 0.3486 0.073 Uiso 1 1 d R . .
O7 O -0.0141(5) -0.0457(4) 0.5053(9) 0.052(3) Uani 0.50 1 d P . .
C1 C -0.0955(6) -0.3007(6) 0.6443(13) 0.137(3) Uani 1 1 d DU . .
H1A H -0.0750 -0.2922 0.7001 0.164 Uiso 1 1 calc R . .
C2 C -0.1197(6) -0.3451(6) 0.6097(14) 0.137(3) Uani 1 1 d DU . .
H2A H -0.1141 -0.3677 0.6422 0.164 Uiso 1 1 calc R . .
C3 C -0.1502(6) -0.3611(6) 0.5362(13) 0.137(3) Uani 1 1 d DU . .
H3A H -0.1675 -0.3936 0.5180 0.164 Uiso 1 1 calc R . .
C4 C -0.1547(6) -0.3271(6) 0.4891(14) 0.137(3) Uani 1 1 d DU . .
H4A H -0.1745 -0.3360 0.4321 0.164 Uiso 1 1 calc R . .
C5 C -0.1331(6) -0.2815(6) 0.5171(14) 0.137(3) Uani 1 1 d DU . .
C6 C -0.1405(4) -0.2442(4) 0.4713(9) 0.068(3) Uani 1 1 d . . .
H6A H -0.1488 -0.2512 0.3994 0.081 Uiso 1 1 calc R . .
C7 C -0.2016(3) -0.2231(4) 0.4811(9) 0.066(3) Uani 1 1 d . . .
H7A H -0.2088 -0.2320 0.4096 0.079 Uiso 1 1 calc R . .
C8 C -0.2465(4) -0.2402(4) 0.5408(11) 0.078(3) Uani 1 1 d U . .
C9 C -0.2871(4) -0.2833(5) 0.5208(12) 0.100(4) Uani 1 1 d U . .
H9A H -0.2876 -0.3029 0.4682 0.120 Uiso 1 1 calc R . .
C10 C -0.3257(5) -0.2965(6) 0.5774(15) 0.113(5) Uani 1 1 d U . .
H10A H -0.3545 -0.3247 0.5621 0.135 Uiso 1 1 calc R . .
C11 C -0.3238(5) -0.2709(6) 0.6531(14) 0.114(5) Uani 1 1 d U . .
H11A H -0.3501 -0.2819 0.6966 0.136 Uiso 1 1 calc R . .
C12 C -0.2820(5) -0.2260(6) 0.6714(11) 0.101(4) Uani 1 1 d U . .
H12A H -0.2817 -0.2064 0.7240 0.121 Uiso 1 1 calc R . .
O14 O 0.0141(5) -0.0475(5) 0.7104(12) 0.187(6) Uani 1 1 d . . .
H14A H 0.0375 -0.0247 0.7396 0.224 Uiso 1 1 d R . .
H14B H -0.0140 -0.0571 0.7302 0.224 Uiso 1 1 d R . .
O6 O 0.1278(4) -0.0688(4) 0.7396(6) 0.116(3) Uani 0.313(13) 1 d P . 1
H6B H 0.0983 -0.0881 0.7458 0.139 Uiso 0.313(13) 1 d PR . 1
H6C H 0.1468 -0.0661 0.7859 0.139 Uiso 0.313(13) 1 d PR . 1
N4 N 0.0037(6) -0.1448(7) 0.7653(13) 0.073(9) Uani 0.313(13) 1 d PDU . 1
O8 O -0.0381(3) -0.1883(4) 0.7326(7) 0.116(3) Uani 0.313(13) 1 d PD . 1
O9 O 0.0419(3) -0.1170(3) 0.6984(6) 0.079(2) Uani 0.313(13) 1 d PD . 1
O10 O 0.0223(9) -0.1323(9) 0.8660(17) 0.079(2) Uani 0.313(13) 1 d PDU . 1
O6' O 0.1278(4) -0.0688(4) 0.7396(6) 0.116(3) Uani 0.687(13) 1 d PD . 2
O8' O -0.0381(3) -0.1883(4) 0.7326(7) 0.116(3) Uani 0.687(13) 1 d P . 2
H8'A H -0.0091 -0.1631 0.7453 0.139 Uiso 0.687(13) 1 d PR . 2
H8'B H -0.0501 -0.2072 0.7814 0.139 Uiso 0.687(13) 1 d PR . 2
O9' O 0.0419(3) -0.1170(3) 0.6984(6) 0.079(2) Uani 0.687(13) 1 d PD . 2
C13 C 0.0808(5) -0.1032(8) 0.7637(16) 0.112(7) Uani 0.687(13) 1 d PDU . 2
C14 C 0.0713(11) -0.1293(10) 0.8631(19) 0.150(11) Uani 0.687(13) 1 d PU . 2
N1W N 0.0452(8) -0.1212(8) 0.2014(12) 0.104(8) Uani 0.50 1 d PDU . .
O11 O 0.0462(4) -0.1427(4) 0.2768(10) 0.054(3) Uani 0.50 1 d PDU . .
O12 O 0.0382(7) -0.0857(7) 0.2133(12) 0.101(6) Uani 0.50 1 d PDU . .
O13 O 0.0530(8) -0.1293(8) 0.1126(14) 0.123(7) Uani 0.50 1 d PDU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.0523(3) 0.0465(3) 0.0849(4) 0.0021(3) -0.0130(3) 0.0229(2)
Cu1 0.0646(8) 0.0627(8) 0.0719(9) -0.0158(7) 0.0073(7) 0.0246(7)
Cu2 0.0696(9) 0.1753(19) 0.0688(10) 0.0416(11) 0.0141(8) 0.0688(11)
N1 0.101(8) 0.122(9) 0.142(10) 0.089(8) 0.070(7) 0.079(7)
N2 0.061(6) 0.089(7) 0.092(7) 0.037(6) 0.017(5) 0.038(5)
N3 0.037(6) 0.037(6) 0.085(14) 0.000 0.000 0.018(3)
O1 0.050(4) 0.060(4) 0.067(4) 0.011(3) 0.006(3) 0.028(3)
O2 0.052(4) 0.045(4) 0.086(5) 0.015(3) 0.010(3) 0.024(3)
O3 0.045(3) 0.036(3) 0.065(4) 0.014(3) 0.006(3) 0.017(3)
O4 0.069(5) 0.138(8) 0.072(5) -0.039(5) -0.012(4) 0.065(5)
O5 0.051(4) 0.060(4) 0.065(4) -0.006(3) -0.001(3) 0.024(3)
O7 0.054(7) 0.046(7) 0.060(7) -0.010(6) -0.003(6) 0.028(7)
C1 0.147(6) 0.133(6) 0.164(6) 0.045(5) 0.064(5) 0.096(5)
C2 0.147(6) 0.133(6) 0.164(6) 0.045(5) 0.064(5) 0.096(5)
C3 0.147(6) 0.133(6) 0.164(6) 0.045(5) 0.064(5) 0.096(5)
C4 0.147(6) 0.133(6) 0.164(6) 0.045(5) 0.064(5) 0.096(5)
C5 0.147(6) 0.133(6) 0.164(6) 0.045(5) 0.064(5) 0.096(5)
C6 0.079(7) 0.052(6) 0.075(7) 0.010(5) 0.011(6) 0.034(6)
C7 0.047(5) 0.059(6) 0.084(8) 0.017(5) 0.009(5) 0.021(5)
C8 0.051(6) 0.076(7) 0.100(9) 0.042(7) 0.001(6) 0.026(6)
C9 0.065(7) 0.081(8) 0.141(11) 0.033(8) 0.001(7) 0.027(6)
C10 0.067(8) 0.103(10) 0.150(13) 0.038(10) 0.015(9) 0.029(8)
C11 0.058(7) 0.129(12) 0.136(12) 0.058(10) 0.020(8) 0.034(8)
C12 0.080(8) 0.121(10) 0.109(10) 0.053(8) 0.033(7) 0.056(8)
O14 0.177(14) 0.171(13) 0.226(16) -0.024(12) -0.044(12) 0.098(12)
O6 0.094(5) 0.171(7) 0.071(4) 0.028(4) -0.010(3) 0.058(5)
N4 0.084(16) 0.079(16) 0.048(13) 0.006(11) -0.007(12) 0.036(13)
O8 0.094(5) 0.171(7) 0.071(4) 0.028(4) -0.010(3) 0.058(5)
O9 0.080(5) 0.082(5) 0.065(4) -0.002(4) 0.003(4) 0.033(4)
O10 0.080(5) 0.082(5) 0.065(4) -0.002(4) 0.003(4) 0.033(4)
O6' 0.094(5) 0.171(7) 0.071(4) 0.028(4) -0.010(3) 0.058(5)
O8' 0.094(5) 0.171(7) 0.071(4) 0.028(4) -0.010(3) 0.058(5)
O9' 0.080(5) 0.082(5) 0.065(4) -0.002(4) 0.003(4) 0.033(4)
C13 0.132(15) 0.126(15) 0.086(12) 0.006(11) 0.010(11) 0.070(12)
C14 0.166(19) 0.150(17) 0.098(14) 0.041(13) -0.011(13) 0.051(13)
N1W 0.081(12) 0.125(15) 0.123(16) -0.033(13) 0.016(11) 0.066(12)
O11 0.060(7) 0.059(7) 0.070(8) 0.024(6) 0.026(6) 0.050(6)
O12 0.108(12) 0.126(13) 0.058(9) -0.003(9) -0.011(8) 0.050(10)
O13 0.154(15) 0.159(15) 0.074(11) -0.016(10) -0.001(10) 0.092(12)

_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 O4 2.319(8) . ?
Gd1 O5 2.351(6) 12_556 ?
Gd1 O9 2.382(8) . ?
Gd1 O4 2.389(8) 12_556 ?
Gd1 O1 2.409(6) 12_556 ?
Gd1 O5 2.417(6) . ?
Gd1 O2 2.429(6) 12_556 ?
Gd1 O7 2.541(12) 12_556 ?
Gd1 O7 2.585(12) . ?
Gd1 O14 2.863(15) . ?
Gd1 Cu2 3.4191(18) 12_556 ?
Cu1 O5 1.933(7) . ?
Cu1 O2 1.946(7) 12_556 ?
Cu1 O6' 1.960(9) 11_556 ?
Cu1 O6 1.960(9) 11_556 ?
Cu1 N2 1.966(10) 12_556 ?
Cu1 Gd1 3.5401(14) 11_556 ?
Cu2 O1 1.927(7) . ?
Cu2 O8 1.929(9) . ?
Cu2 O4 1.961(10) . ?
Cu2 N1 2.029(13) . ?
Cu2 Gd1 3.4191(18) 11_556 ?
N1 C5 1.30(2) . ?
N1 C1 1.455(17) . ?
N2 C12 1.331(15) . ?
N2 C8 1.336(16) . ?
N2 Cu1 1.966(10) 11_556 ?
N3 O7 1.322(11) 12_556 ?
N3 O7 1.322(11) 11_556 ?
N3 O7 1.322(11) . ?
N3 O7 1.322(11) 2 ?
N3 O7 1.322(11) 3 ?
N3 O7 1.322(11) 10_556 ?
O1 C6 1.382(12) . ?
O1 Gd1 2.409(6) 11_556 ?
O2 C7 1.382(12) . ?
O2 Cu1 1.946(7) 11_556 ?
O2 Gd1 2.429(6) 11_556 ?
O3 C7 1.427(11) . ?
O3 C6 1.454(12) . ?
O4 Gd1 2.389(8) 11_556 ?
O4 H4B 0.8500 . ?
O5 Gd1 2.351(6) 11_556 ?
O5 H5A 0.8500 . ?
O7 O7 1.328(12) 12_556 ?
O7 O7 1.328(12) 11_556 ?
O7 Gd1 2.541(12) 11_556 ?
C1 C2 1.338(13) . ?
C1 H1A 0.9500 . ?
C2 C3 1.312(14) . ?
C2 H2A 0.9500 . ?
C3 C4 1.345(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.343(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.485(18) . ?
C6 H6A 1.0000 . ?
C7 C8 1.512(15) . ?
C7 H7A 1.0000 . ?
C8 C9 1.391(17) . ?
C9 C10 1.34(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.30(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.44(2) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
O14 H14A 0.8502 . ?
O14 H14B 0.8498 . ?
O6 Cu1 1.960(9) 12_556 ?
O6 H6B 0.8500 . ?
O6 H6C 0.8500 . ?
N4 O9 1.433(14) . ?
N4 O10 1.458(16) . ?
N4 O8 1.460(14) . ?
N4 H8'A 0.5932 . ?
O8 H8'A 0.9077 . ?
O8 H8'B 0.8499 . ?
C13 C14 1.53(3) . ?
C13 H6B 0.5869 . ?
N1W O11 1.244(14) . ?
N1W O13 1.277(15) . ?
N1W O12 1.296(15) . ?

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
O4 Gd1 O5 130.0(3) . 12_556 ?
O4 Gd1 O9 80.6(3) . . ?
O5 Gd1 O9 80.0(2) 12_556 . ?
O4 Gd1 O4 141.9(3) . 12_556 ?
O5 Gd1 O4 70.7(2) 12_556 12_556 ?
O9 Gd1 O4 137.5(3) . 12_556 ?
O4 Gd1 O1 142.9(3) . 12_556 ?
O5 Gd1 O1 73.6(2) 12_556 12_556 ?
O9 Gd1 O1 76.1(3) . 12_556 ?
O4 Gd1 O1 66.7(3) 12_556 12_556 ?
O4 Gd1 O5 70.7(2) . . ?
O5 Gd1 O5 141.5(2) 12_556 . ?
O9 Gd1 O5 138.4(3) . . ?
O4 Gd1 O5 76.0(2) 12_556 . ?
O1 Gd1 O5 110.0(2) 12_556 . ?
O4 Gd1 O2 75.1(3) . 12_556 ?
O5 Gd1 O2 142.9(2) 12_556 12_556 ?
O9 Gd1 O2 78.3(3) . 12_556 ?
O4 Gd1 O2 107.6(3) 12_556 12_556 ?
O1 Gd1 O2 72.2(2) 12_556 12_556 ?
O5 Gd1 O2 65.9(2) . 12_556 ?
O4 Gd1 O7 92.9(4) . 12_556 ?
O5 Gd1 O7 67.1(3) 12_556 12_556 ?
O9 Gd1 O7 130.6(4) . 12_556 ?
O4 Gd1 O7 63.8(4) 12_556 12_556 ?
O1 Gd1 O7 124.2(3) 12_556 12_556 ?
O5 Gd1 O7 81.4(3) . 12_556 ?
O2 Gd1 O7 147.2(3) 12_556 12_556 ?
O4 Gd1 O7 64.0(4) . . ?
O5 Gd1 O7 93.1(3) 12_556 . ?
O9 Gd1 O7 126.8(3) . . ?
O4 Gd1 O7 85.7(4) 12_556 . ?
O1 Gd1 O7 151.9(3) 12_556 . ?
O5 Gd1 O7 65.5(3) . . ?
O2 Gd1 O7 124.0(3) 12_556 . ?
O7 Gd1 O7 30.0(4) 12_556 . ?
O4 Gd1 O14 64.2(4) . . ?
O5 Gd1 O14 65.8(4) 12_556 . ?
O9 Gd1 O14 64.6(3) . . ?
O4 Gd1 O14 124.5(4) 12_556 . ?
O1 Gd1 O14 126.8(3) 12_556 . ?
O5 Gd1 O14 123.1(3) . . ?
O2 Gd1 O14 127.9(4) 12_556 . ?
O7 Gd1 O14 68.5(4) 12_556 . ?
O7 Gd1 O14 64.6(4) . . ?
O4 Gd1 Cu2 157.01(19) . 12_556 ?
O5 Gd1 Cu2 72.98(17) 12_556 12_556 ?
O9 Gd1 Cu2 108.5(2) . 12_556 ?
O4 Gd1 Cu2 34.0(2) 12_556 12_556 ?
O1 Gd1 Cu2 33.24(17) 12_556 12_556 ?
O5 Gd1 Cu2 89.84(16) . 12_556 ?
O2 Gd1 Cu2 85.94(15) 12_556 12_556 ?
O7 Gd1 Cu2 96.3(3) 12_556 12_556 ?
O7 Gd1 Cu2 119.6(3) . 12_556 ?
O14 Gd1 Cu2 138.7(3) . 12_556 ?
O5 Cu1 O2 85.6(3) . 12_556 ?
O5 Cu1 O6' 96.0(4) . 11_556 ?
O2 Cu1 O6' 174.6(4) 12_556 11_556 ?
O5 Cu1 O6 96.0(4) . 11_556 ?
O2 Cu1 O6 174.6(4) 12_556 11_556 ?
O6' Cu1 O6 0.0(7) 11_556 11_556 ?
O5 Cu1 N2 168.4(4) . 12_556 ?
O2 Cu1 N2 83.0(4) 12_556 12_556 ?
O6' Cu1 N2 95.5(5) 11_556 12_556 ?
O6 Cu1 N2 95.5(5) 11_556 12_556 ?
O5 Cu1 Gd1 43.0(2) . . ?
O2 Cu1 Gd1 43.41(19) 12_556 . ?
O6' Cu1 Gd1 138.8(3) 11_556 . ?
O6 Cu1 Gd1 138.8(3) 11_556 . ?
N2 Cu1 Gd1 125.4(4) 12_556 . ?
O5 Cu1 Gd1 38.29(19) . 11_556 ?
O2 Cu1 Gd1 92.95(18) 12_556 11_556 ?
O6' Cu1 Gd1 85.2(3) 11_556 11_556 ?
O6 Cu1 Gd1 85.2(3) 11_556 11_556 ?
N2 Cu1 Gd1 144.8(3) 12_556 11_556 ?
Gd1 Cu1 Gd1 64.45(3) . 11_556 ?
O1 Cu2 O8 178.4(4) . . ?
O1 Cu2 O4 85.4(3) . . ?
O8 Cu2 O4 93.1(4) . . ?
O1 Cu2 N1 81.2(4) . . ?
O8 Cu2 N1 100.3(5) . . ?
O4 Cu2 N1 166.6(5) . . ?
O1 Cu2 Gd1 43.2(2) . 11_556 ?
O8 Cu2 Gd1 135.2(4) . 11_556 ?
O4 Cu2 Gd1 42.9(2) . 11_556 ?
N1 Cu2 Gd1 123.7(4) . 11_556 ?
O1 Cu2 Gd1 93.5(2) . . ?
O8 Cu2 Gd1 85.5(3) . . ?
O4 Cu2 Gd1 38.7(2) . . ?
N1 Cu2 Gd1 142.9(3) . . ?
Gd1 Cu2 Gd1 65.12(4) 11_556 . ?
C5 N1 C1 118.3(17) . . ?
C5 N1 Cu2 113.0(10) . . ?
C1 N1 Cu2 128.6(13) . . ?
C12 N2 C8 117.1(12) . . ?
C12 N2 Cu1 129.7(11) . 11_556 ?
C8 N2 Cu1 113.1(8) . 11_556 ?
O7 N3 O7 119.71(11) 12_556 11_556 ?
O7 N3 O7 60.29(11) 12_556 . ?
O7 N3 O7 60.29(11) 11_556 . ?
O7 N3 O7 60.29(10) 12_556 2 ?
O7 N3 O7 180.0(8) 11_556 2 ?
O7 N3 O7 119.71(11) . 2 ?
O7 N3 O7 180.0(4) 12_556 3 ?
O7 N3 O7 60.29(10) 11_556 3 ?
O7 N3 O7 119.71(11) . 3 ?
O7 N3 O7 119.71(11) 2 3 ?
O7 N3 O7 119.71(11) 12_556 10_556 ?
O7 N3 O7 119.71(10) 11_556 10_556 ?
O7 N3 O7 180.0(16) . 10_556 ?
O7 N3 O7 60.29(10) 2 10_556 ?
O7 N3 O7 60.29(10) 3 10_556 ?
C6 O1 Cu2 111.3(6) . . ?
C6 O1 Gd1 131.5(6) . 11_556 ?
Cu2 O1 Gd1 103.5(3) . 11_556 ?
C7 O2 Cu1 112.3(6) . 11_556 ?
C7 O2 Gd1 132.0(6) . 11_556 ?
Cu1 O2 Gd1 103.2(3) 11_556 11_556 ?
C7 O3 C6 113.7(7) . . ?
Cu2 O4 Gd1 109.4(3) . . ?
Cu2 O4 Gd1 103.2(3) . 11_556 ?
Gd1 O4 Gd1 104.5(3) . 11_556 ?
Cu2 O4 H4B 112.7 . . ?
Gd1 O4 H4B 113.2 . . ?
Gd1 O4 H4B 113.1 11_556 . ?
Cu1 O5 Gd1 111.1(3) . 11_556 ?
Cu1 O5 Gd1 104.0(3) . . ?
Gd1 O5 Gd1 102.7(2) 11_556 . ?
Cu1 O5 H5A 112.8 . . ?
Gd1 O5 H5A 112.7 11_556 . ?
Gd1 O5 H5A 112.7 . . ?
N3 O7 O7 59.86(5) . 12_556 ?
N3 O7 O7 59.86(5) . 11_556 ?
O7 O7 O7 118.9(4) 12_556 11_556 ?
N3 O7 Gd1 134.8(8) . 11_556 ?
O7 O7 Gd1 152.9(12) 12_556 11_556 ?
O7 O7 Gd1 76.8(9) 11_556 11_556 ?
N3 O7 Gd1 131.3(8) . . ?
O7 O7 Gd1 73.2(8) 12_556 . ?
O7 O7 Gd1 167.7(9) 11_556 . ?
Gd1 O7 Gd1 93.2(4) 11_556 . ?
C2 C1 N1 114.9(16) . . ?
C2 C1 H1A 122.5 . . ?
N1 C1 H1A 122.5 . . ?
C3 C2 C1 127.8(19) . . ?
C3 C2 H2A 116.1 . . ?
C1 C2 H2A 116.1 . . ?
C2 C3 C4 113.6(18) . . ?
C2 C3 H3A 123.2 . . ?
C4 C3 H3A 123.2 . . ?
C5 C4 C3 125(2) . . ?
C5 C4 H4A 117.7 . . ?
C3 C4 H4A 117.7 . . ?
N1 C5 C4 120.6(16) . . ?
N1 C5 C6 113.9(15) . . ?
C4 C5 C6 125.5(17) . . ?
O1 C6 O3 110.5(8) . . ?
O1 C6 C5 111.1(11) . . ?
O3 C6 C5 103.3(10) . . ?
O1 C6 H6A 110.6 . . ?
O3 C6 H6A 110.6 . . ?
C5 C6 H6A 110.6 . . ?
O2 C7 O3 110.8(8) . . ?
O2 C7 C8 110.0(10) . . ?
O3 C7 C8 102.4(8) . . ?
O2 C7 H7A 111.1 . . ?
O3 C7 H7A 111.1 . . ?
C8 C7 H7A 111.1 . . ?
N2 C8 C9 123.2(13) . . ?
N2 C8 C7 115.0(11) . . ?
C9 C8 C7 121.8(14) . . ?
C10 C9 C8 118.7(17) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C11 C10 C9 120.1(17) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.4(15) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
N2 C12 C11 120.3(16) . . ?
N2 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
Gd1 O14 H14A 118.4 . . ?
Gd1 O14 H14B 121.1 . . ?
H14A O14 H14B 120.5 . . ?
Cu1 O6 H6B 119.9 12_556 . ?
Cu1 O6 H6C 120.1 12_556 . ?
H6B O6 H6C 120.0 . . ?
O9 N4 O10 107.5(14) . . ?
O9 N4 O8 121.2(14) . . ?
O10 N4 O8 127.5(16) . . ?
O9 N4 H8'A 107.6 . . ?
O10 N4 H8'A 133.6 . . ?
O8 N4 H8'A 16.7 . . ?
N4 O8 Cu2 124.1(10) . . ?
N4 O8 H8'A 10.8 . . ?
Cu2 O8 H8'A 121.6 . . ?
N4 O8 H8'B 109.7 . . ?
Cu2 O8 H8'B 124.6 . . ?
H8'A O8 H8'B 113.7 . . ?
N4 O9 Gd1 124.0(11) . . ?
C14 C13 H6B 131.6 . . ?
O11 N1W O13 125.7(19) . . ?
O11 N1W O12 117.9(16) . . ?
O13 N1W O12 116.3(19) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.007 -0.003 -0.001 3833 1461 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.718
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.171
_database_code_depnum_ccdc_archive 'CCDC 903918'
#######################################################################
#
#                 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_2_[Dy2Cu7]

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H83 Cu7 Dy2 N10 O52.50'
_chemical_formula_weight         2458.06

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.6017(10)
_cell_length_b                   12.0819(9)
_cell_length_c                   15.5313(11)
_cell_angle_alpha                99.682(2)
_cell_angle_beta                 102.582(2)
_cell_angle_gamma                105.718(3)
_cell_volume                     1984.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       trip
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    7.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_T_max  0.7019
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'Rigaku R-AXIS SPIDE IP'
_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            15328
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7458
_reflns_number_gt                4617
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0542P)^2^+67.4019P] where P=(Fo^2^+2Fc^2^)/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         7458
_refine_ls_number_parameters     524
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.1141
_refine_ls_wR_factor_ref         0.2636
_refine_ls_wR_factor_gt          0.2386
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_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 0.23762(9) 0.31798(8) 0.30982(6) 0.0417(3) Uani 1 1 d . . .
Cu1 Cu 0.5188(3) 0.2645(2) 0.22836(16) 0.0552(7) Uani 1 1 d . . .
Cu2 Cu 0.2925(3) 0.3014(2) 0.09205(16) 0.0623(8) Uani 1 1 d . . .
Cu3 Cu 0.2565(2) 0.5766(2) 0.45814(15) 0.0483(6) Uani 1 1 d . . .
Cu4 Cu 0.5000 0.5000 0.5000 0.0424(8) Uani 1 2 d S . .
O1 O 0.3163(10) 0.4434(11) 0.4717(8) 0.042(3) Uani 1 1 d . . .
O2 O 0.4430(13) 0.4458(13) 0.3313(8) 0.056(4) Uani 1 1 d . . .
O3 O 0.5266(15) 0.4252(12) 0.2158(9) 0.061(4) Uani 1 1 d . . .
O4 O 0.1815(13) 0.4888(13) 0.3346(8) 0.057(4) Uani 1 1 d . . .
O5 O 0.2252(14) 0.3841(12) 0.1746(8) 0.056(4) Uani 1 1 d . . .
O6 O 0.3337(13) 0.2222(11) 0.1920(8) 0.055(4) Uani 1 1 d . . .
O7 O 0.1029(15) 0.2209(14) 0.3920(10) 0.070(4) Uani 1 1 d . . .
O8 O 0.0186(14) 0.2400(16) 0.2105(11) 0.085(5) Uani 1 1 d . . .
O9 O 0.079(2) 0.147(2) 0.0298(15) 0.118(7) Uani 1 1 d U . .
O10 O -0.089(4) 0.183(4) -0.002(3) 0.223(18) Uani 1 1 d U . .
O11 O 0.003(4) 0.150(4) -0.100(3) 0.216(15) Uani 1 1 d U . .
O12 O 0.4823(12) 0.6549(11) 0.4841(8) 0.047(3) Uani 1 1 d . . .
O13 O 0.6415(13) 0.7741(10) 0.6078(8) 0.049(3) Uani 1 1 d . . .
O14 O 0.7008(15) 0.3107(13) 0.2702(11) 0.067(4) Uani 1 1 d . . .
O15 O 0.5281(17) 0.2016(16) 0.0872(12) 0.081(5) Uani 1 1 d . . .
O16 O 0.353(2) 0.2216(19) 0.0050(12) 0.103(7) Uani 1 1 d . . .
O17 O 0.1727(17) 0.0909(12) 0.2229(10) 0.072(5) Uani 1 1 d . . .
O18 O 0.3068(14) 0.6506(11) 0.5870(8) 0.054(4) Uani 1 1 d . . .
O19 O 0.1843(12) 0.5644(12) 0.2041(8) 0.050(3) Uani 1 1 d . . .
N1 N 0.2561(19) 0.4150(18) 0.0195(13) 0.071(5) Uani 1 1 d . . .
N1W N -0.204(2) -0.241(3) 0.3795(16) 0.090(7) Uani 1 1 d . . .
N2 N 0.1886(18) 0.6945(14) 0.4158(10) 0.058(5) Uani 1 1 d . . .
N3 N 0.482(2) 0.0994(17) 0.2459(10) 0.062(5) Uani 1 1 d . . .
N4 N -0.005(3) 0.169(3) -0.021(2) 0.110(9) Uani 1 1 d U . .
C1 C 0.285(3) 0.427(3) -0.0592(16) 0.085(9) Uani 1 1 d . . .
H1A H 0.3201 0.3755 -0.0873 0.102 Uiso 1 1 calc R . .
C2 C 0.264(3) 0.516(3) -0.096(2) 0.104(10) Uani 1 1 d . . .
H2A H 0.2871 0.5233 -0.1487 0.125 Uiso 1 1 calc R . .
C3 C 0.209(3) 0.597(3) -0.0611(18) 0.082(8) Uani 1 1 d . . .
H3A H 0.1965 0.6577 -0.0875 0.099 Uiso 1 1 calc R . .
C4 C 0.176(3) 0.577(3) 0.0153(18) 0.091(9) Uani 1 1 d . . .
H4A H 0.1381 0.6268 0.0417 0.110 Uiso 1 1 calc R . .
C5 C 0.197(2) 0.485(2) 0.0579(15) 0.068(6) Uani 1 1 d . . .
C6 C 0.161(2) 0.4574(19) 0.1402(11) 0.051(5) Uani 1 1 d . . .
H6A H 0.0715 0.4143 0.1224 0.062 Uiso 1 1 calc R . .
C7 C 0.126(2) 0.5427(18) 0.2744(11) 0.049(5) Uani 1 1 d . . .
H7A H 0.0391 0.4927 0.2461 0.059 Uiso 1 1 calc R . .
C8 C 0.1269(19) 0.666(2) 0.3254(14) 0.056(5) Uani 1 1 d . . .
C9 C 0.069(2) 0.735(2) 0.2814(17) 0.073(7) Uani 1 1 d . . .
H9A H 0.0269 0.7105 0.2197 0.087 Uiso 1 1 calc R . .
C10 C 0.075(3) 0.840(2) 0.3315(18) 0.083(8) Uani 1 1 d . . .
H10A H 0.0403 0.8903 0.3032 0.099 Uiso 1 1 calc R . .
C11 C 0.132(2) 0.875(2) 0.4234(18) 0.076(7) Uani 1 1 d . . .
H11A H 0.1334 0.9463 0.4588 0.091 Uiso 1 1 calc R . .
C12 C 0.185(2) 0.8014(19) 0.4590(16) 0.062(6) Uani 1 1 d . . .
H12A H 0.2243 0.8260 0.5210 0.074 Uiso 1 1 calc R . .
C13 C 0.562(2) 0.048(2) 0.2805(13) 0.069(7) Uani 1 1 d . . .
H13A H 0.6458 0.0937 0.3004 0.083 Uiso 1 1 calc R . .
C14 C 0.531(3) -0.068(2) 0.2895(15) 0.071(7) Uani 1 1 d . . .
H14A H 0.5915 -0.1007 0.3119 0.086 Uiso 1 1 calc R . .
C15 C 0.407(3) -0.131(2) 0.2637(18) 0.080(8) Uani 1 1 d . . .
H15A H 0.3820 -0.2079 0.2702 0.096 Uiso 1 1 calc R . .
C16 C 0.317(3) -0.081(2) 0.2275(16) 0.076(7) Uani 1 1 d . . .
H16A H 0.2326 -0.1242 0.2070 0.092 Uiso 1 1 calc R . .
C17 C 0.363(3) 0.042(3) 0.2241(15) 0.074(7) Uani 1 1 d . . .
C18 C 0.273(2) 0.1013(19) 0.1780(17) 0.065(6) Uani 1 1 d . . .
H18A H 0.2387 0.0635 0.1129 0.079 Uiso 1 1 calc R . .
C19 C 0.491(2) 0.4879(18) 0.2734(13) 0.052(5) Uani 1 1 d . . .
C20 C 0.496(2) 0.612(2) 0.2656(16) 0.075(7) Uani 1 1 d . . .
H20A H 0.5477 0.6357 0.2269 0.113 Uiso 1 1 calc R . .
H20B H 0.5313 0.6648 0.3248 0.113 Uiso 1 1 calc R . .
H20C H 0.4138 0.6131 0.2402 0.113 Uiso 1 1 calc R . .
C21 C 0.451(3) 0.197(2) 0.0117(18) 0.083(9) Uani 1 1 d . . .
C22 C 0.491(4) 0.161(3) -0.072(2) 0.140(15) Uani 1 1 d . . .
H22A H 0.5230 0.2303 -0.0935 0.210 Uiso 1 1 calc R . .
H22B H 0.4204 0.1060 -0.1187 0.210 Uiso 1 1 calc R . .
H22C H 0.5544 0.1252 -0.0577 0.210 Uiso 1 1 calc R . .
C23 C 0.246(2) 0.6435(18) 0.6452(13) 0.053(5) Uani 1 1 d . . .
C24 C 0.108(2) 0.590(3) 0.6154(18) 0.092(9) Uani 1 1 d . . .
H24A H 0.0739 0.6140 0.6638 0.138 Uiso 1 1 calc R . .
H24B H 0.0860 0.5051 0.6000 0.138 Uiso 1 1 calc R . .
H24C H 0.0743 0.6158 0.5632 0.138 Uiso 1 1 calc R . .
C25 C 0.556(2) 0.7578(18) 0.5377(12) 0.053(5) Uani 1 1 d . . .
C26 C 0.528(2) 0.8657(19) 0.5121(13) 0.060(6) Uani 1 1 d . . .
H26A H 0.6050 0.9275 0.5210 0.089 Uiso 1 1 calc R . .
H26B H 0.4811 0.8930 0.5497 0.089 Uiso 1 1 calc R . .
H26C H 0.4809 0.8447 0.4494 0.089 Uiso 1 1 calc R . .
O1W O -0.212(2) -0.340(2) 0.3970(16) 0.120(8) Uani 1 1 d . . .
O2W O -0.187(3) -0.157(2) 0.4400(16) 0.140(10) Uani 1 1 d . . .
O3W O -0.211(2) -0.229(2) 0.2997(16) 0.128(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy1 0.0466(5) 0.0374(5) 0.0362(5) 0.0067(4) 0.0064(4) 0.0107(4)
Cu1 0.0734(19) 0.0473(15) 0.0429(14) 0.0036(11) 0.0138(12) 0.0224(13)
Cu2 0.092(2) 0.0599(17) 0.0367(13) 0.0092(12) 0.0152(13) 0.0300(16)
Cu3 0.0583(16) 0.0464(14) 0.0396(13) 0.0050(10) 0.0074(11) 0.0241(12)
Cu4 0.049(2) 0.0350(17) 0.0391(17) 0.0035(13) 0.0080(14) 0.0127(15)
O1 0.022(6) 0.049(8) 0.046(7) 0.004(6) 0.002(5) 0.008(5)
O2 0.063(9) 0.066(9) 0.033(7) 0.001(6) 0.013(6) 0.019(8)
O3 0.111(13) 0.047(8) 0.045(8) 0.009(6) 0.043(8) 0.040(8)
O4 0.069(10) 0.071(10) 0.026(6) 0.013(6) 0.009(6) 0.017(8)
O5 0.087(11) 0.051(8) 0.036(7) 0.017(6) 0.019(7) 0.028(8)
O6 0.074(10) 0.038(7) 0.035(7) -0.006(6) 0.005(6) 0.007(7)
O7 0.076(11) 0.066(10) 0.063(10) 0.014(8) 0.020(8) 0.015(9)
O8 0.052(10) 0.101(13) 0.065(10) 0.023(9) -0.023(8) -0.006(9)
O9 0.122(14) 0.109(14) 0.101(12) 0.047(11) -0.006(11) 0.021(11)
O10 0.22(2) 0.22(2) 0.24(3) 0.046(17) 0.057(18) 0.106(19)
O11 0.22(2) 0.25(2) 0.165(19) 0.093(17) 0.056(16) 0.028(16)
O12 0.062(9) 0.040(7) 0.046(7) 0.014(6) 0.011(6) 0.029(7)
O13 0.066(9) 0.029(7) 0.043(8) 0.002(6) 0.013(7) 0.006(6)
O14 0.084(12) 0.058(9) 0.077(11) 0.020(8) 0.036(9) 0.038(9)
O15 0.096(14) 0.086(13) 0.066(11) 0.006(9) 0.014(10) 0.047(11)
O16 0.16(2) 0.110(16) 0.061(11) 0.016(10) 0.038(12) 0.082(16)
O17 0.106(14) 0.035(8) 0.058(9) 0.000(7) 0.014(9) 0.009(8)
O18 0.079(11) 0.044(8) 0.039(7) 0.003(6) 0.021(7) 0.018(7)
O19 0.052(8) 0.057(9) 0.036(7) 0.006(6) 0.006(6) 0.016(7)
N1 0.080(15) 0.072(13) 0.071(13) 0.030(11) 0.021(11) 0.032(11)
N1W 0.076(16) 0.11(2) 0.061(15) 0.018(15) 0.008(12) 0.005(15)
N2 0.097(15) 0.040(9) 0.037(9) 0.009(7) 0.019(9) 0.021(9)
N3 0.078(14) 0.078(13) 0.028(9) -0.007(8) 0.011(9) 0.036(12)
N4 0.110(16) 0.119(17) 0.087(14) 0.035(13) 0.014(13) 0.017(13)
C1 0.14(3) 0.10(2) 0.060(15) 0.049(15) 0.065(17) 0.061(19)
C2 0.12(3) 0.11(3) 0.10(2) 0.05(2) 0.06(2) 0.04(2)
C3 0.09(2) 0.11(2) 0.085(18) 0.049(16) 0.025(15) 0.084(19)
C4 0.10(2) 0.10(2) 0.066(17) 0.027(15) 0.006(15) 0.025(18)
C5 0.081(18) 0.061(15) 0.052(13) 0.002(11) 0.006(12) 0.027(13)
C6 0.066(14) 0.074(14) 0.017(8) 0.001(8) 0.000(8) 0.042(12)
C7 0.059(13) 0.061(13) 0.024(9) 0.014(9) 0.001(8) 0.019(11)
C8 0.044(12) 0.067(14) 0.060(13) 0.008(11) 0.019(10) 0.025(11)
C9 0.082(18) 0.072(16) 0.069(15) 0.002(12) 0.003(13) 0.056(15)
C10 0.12(2) 0.082(19) 0.077(18) 0.045(15) 0.027(16) 0.061(18)
C11 0.075(18) 0.049(14) 0.093(19) 0.008(13) 0.005(14) 0.024(13)
C12 0.068(16) 0.050(13) 0.066(14) 0.014(11) 0.012(12) 0.021(12)
C13 0.069(16) 0.081(18) 0.033(11) -0.023(11) -0.001(10) 0.020(14)
C14 0.12(2) 0.048(14) 0.051(13) 0.013(11) 0.010(14) 0.045(15)
C15 0.12(3) 0.055(16) 0.090(19) 0.041(14) 0.036(18) 0.044(17)
C16 0.11(2) 0.048(14) 0.069(16) 0.005(12) 0.035(15) 0.029(15)
C17 0.08(2) 0.09(2) 0.048(13) 0.014(13) 0.019(13) 0.028(16)
C18 0.066(16) 0.044(13) 0.068(15) 0.010(11) 0.006(12) 0.001(11)
C19 0.067(15) 0.053(13) 0.037(11) 0.013(9) 0.006(10) 0.023(11)
C20 0.090(19) 0.082(18) 0.067(15) 0.028(13) 0.025(14) 0.041(15)
C21 0.15(3) 0.057(15) 0.068(18) 0.016(13) 0.056(19) 0.057(18)
C22 0.21(4) 0.15(3) 0.08(2) 0.01(2) 0.08(3) 0.06(3)
C23 0.073(15) 0.052(12) 0.030(10) -0.002(9) 0.004(10) 0.027(11)
C24 0.042(14) 0.13(2) 0.080(18) -0.002(16) 0.027(13) -0.005(15)
C25 0.075(15) 0.052(13) 0.028(10) 0.002(9) 0.014(10) 0.022(11)
C26 0.081(17) 0.056(13) 0.047(12) 0.027(10) 0.010(11) 0.028(12)
O1W 0.16(2) 0.091(16) 0.132(19) 0.064(15) 0.059(16) 0.050(16)
O2W 0.24(3) 0.088(16) 0.089(16) 0.002(13) 0.047(18) 0.053(18)
O3W 0.14(2) 0.13(2) 0.099(17) 0.057(15) 0.025(15) 0.009(16)

_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 O13 2.320(14) 2_666 ?
Dy1 O4 2.325(15) . ?
Dy1 O5 2.359(12) . ?
Dy1 O2 2.379(15) . ?
Dy1 O7 2.414(16) . ?
Dy1 O8 2.496(14) . ?
Dy1 O1 2.534(11) . ?
Dy1 O6 2.609(13) . ?
Dy1 O17 2.667(13) . ?
Dy1 Cu3 3.479(2) . ?
Cu1 O14 1.958(17) . ?
Cu1 O3 1.964(13) . ?
Cu1 O6 1.993(15) . ?
Cu1 N3 2.00(2) . ?
Cu1 O15 2.233(17) . ?
Cu2 O16 1.893(18) . ?
Cu2 O5 1.919(13) . ?
Cu2 N1 1.990(19) . ?
Cu2 O6 1.995(14) . ?
Cu3 O4 1.911(12) . ?
Cu3 O18 1.937(12) . ?
Cu3 O1 1.941(12) . ?
Cu3 N2 1.944(17) . ?
Cu4 O1 1.976(11) . ?
Cu4 O1 1.976(11) 2_666 ?
Cu4 O12 1.986(12) 2_666 ?
Cu4 O12 1.986(12) . ?
O2 C19 1.26(2) . ?
O3 C19 1.28(2) . ?
O4 C7 1.37(2) . ?
O5 C6 1.40(2) . ?
O6 C18 1.40(2) . ?
O9 N4 1.22(3) . ?
O10 N4 1.13(4) . ?
O11 N4 1.23(4) . ?
O12 C25 1.32(2) . ?
O13 C25 1.25(2) . ?
O13 Dy1 2.320(14) 2_666 ?
O14 C23 1.28(2) 2_666 ?
O15 C21 1.29(3) . ?
O16 C21 1.24(3) . ?
O17 C18 1.47(3) . ?
O18 C23 1.27(2) . ?
O19 C6 1.41(2) . ?
O19 C7 1.43(2) . ?
N1 C1 1.36(3) . ?
N1 C5 1.36(3) . ?
N1W O2W 1.20(3) . ?
N1W O1W 1.26(3) . ?
N1W O3W 1.26(3) . ?
N2 C8 1.37(3) . ?
N2 C12 1.37(3) . ?
N3 C17 1.30(3) . ?
N3 C13 1.32(3) . ?
C1 C2 1.35(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.40(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.36(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.44(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.49(3) . ?
C6 H6A 0.9800 . ?
C7 C8 1.56(3) . ?
C7 H7A 0.9800 . ?
C8 C9 1.39(3) . ?
C9 C10 1.34(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.37(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.34(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.39(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.36(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.40(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.45(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.54(3) . ?
C18 H18A 0.9800 . ?
C19 C20 1.50(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.51(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O14 1.28(2) 2_666 ?
C23 C24 1.49(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.52(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Dy1 O4 138.0(4) 2_666 . ?
O13 Dy1 O5 137.1(5) 2_666 . ?
O4 Dy1 O5 73.6(4) . . ?
O13 Dy1 O2 78.0(5) 2_666 . ?
O4 Dy1 O2 86.5(5) . . ?
O5 Dy1 O2 76.2(5) . . ?
O13 Dy1 O7 77.0(5) 2_666 . ?
O4 Dy1 O7 93.1(5) . . ?
O5 Dy1 O7 140.0(5) . . ?
O2 Dy1 O7 141.8(5) . . ?
O13 Dy1 O8 131.0(5) 2_666 . ?
O4 Dy1 O8 80.5(6) . . ?
O5 Dy1 O8 69.8(5) . . ?
O2 Dy1 O8 145.8(5) . . ?
O7 Dy1 O8 70.8(5) . . ?
O13 Dy1 O1 73.9(4) 2_666 . ?
O4 Dy1 O1 64.2(4) . . ?
O5 Dy1 O1 127.6(4) . . ?
O2 Dy1 O1 71.8(4) . . ?
O7 Dy1 O1 73.8(5) . . ?
O8 Dy1 O1 127.6(5) . . ?
O13 Dy1 O6 76.2(4) 2_666 . ?
O4 Dy1 O6 135.0(4) . . ?
O5 Dy1 O6 63.3(4) . . ?
O2 Dy1 O6 71.7(4) . . ?
O7 Dy1 O6 128.3(5) . . ?
O8 Dy1 O6 95.8(5) . . ?
O1 Dy1 O6 136.6(4) . . ?
O13 Dy1 O17 70.7(5) 2_666 . ?
O4 Dy1 O17 147.7(5) . . ?
O5 Dy1 O17 93.3(5) . . ?
O2 Dy1 O17 119.6(5) . . ?
O7 Dy1 O17 77.9(5) . . ?
O8 Dy1 O17 67.3(6) . . ?
O1 Dy1 O17 138.6(4) . . ?
O6 Dy1 O17 51.6(5) . . ?
O13 Dy1 Cu3 106.9(3) 2_666 . ?
O4 Dy1 Cu3 31.1(3) . . ?
O5 Dy1 Cu3 99.3(3) . . ?
O2 Dy1 Cu3 75.9(3) . . ?
O7 Dy1 Cu3 84.3(4) . . ?
O8 Dy1 Cu3 105.5(5) . . ?
O1 Dy1 Cu3 33.2(3) . . ?
O6 Dy1 Cu3 146.0(3) . . ?
O17 Dy1 Cu3 162.2(4) . . ?
O14 Cu1 O3 91.4(6) . . ?
O14 Cu1 O6 177.1(6) . . ?
O3 Cu1 O6 87.8(6) . . ?
O14 Cu1 N3 97.5(7) . . ?
O3 Cu1 N3 169.7(7) . . ?
O6 Cu1 N3 83.0(7) . . ?
O14 Cu1 O15 88.9(7) . . ?
O3 Cu1 O15 94.4(6) . . ?
O6 Cu1 O15 93.9(6) . . ?
N3 Cu1 O15 90.9(6) . . ?
O16 Cu2 O5 176.7(7) . . ?
O16 Cu2 N1 94.4(8) . . ?
O5 Cu2 N1 82.7(7) . . ?
O16 Cu2 O6 99.1(7) . . ?
O5 Cu2 O6 83.9(5) . . ?
N1 Cu2 O6 164.9(7) . . ?
O4 Cu3 O18 170.3(6) . . ?
O4 Cu3 O1 84.3(6) . . ?
O18 Cu3 O1 95.3(5) . . ?
O4 Cu3 N2 83.3(6) . . ?
O18 Cu3 N2 97.5(6) . . ?
O1 Cu3 N2 167.2(6) . . ?
O4 Cu3 Dy1 38.9(4) . . ?
O18 Cu3 Dy1 140.5(4) . . ?
O1 Cu3 Dy1 45.6(3) . . ?
N2 Cu3 Dy1 121.8(5) . . ?
O1 Cu4 O1 180.000(2) . 2_666 ?
O1 Cu4 O12 94.2(5) . 2_666 ?
O1 Cu4 O12 85.8(5) 2_666 2_666 ?
O1 Cu4 O12 85.8(5) . . ?
O1 Cu4 O12 94.2(5) 2_666 . ?
O12 Cu4 O12 180.0(7) 2_666 . ?
Cu3 O1 Cu4 108.2(6) . . ?
Cu3 O1 Dy1 101.2(5) . . ?
Cu4 O1 Dy1 106.1(5) . . ?
C19 O2 Dy1 128.8(13) . . ?
C19 O3 Cu1 117.3(13) . . ?
C7 O4 Cu3 118.0(12) . . ?
C7 O4 Dy1 130.8(11) . . ?
Cu3 O4 Dy1 110.1(6) . . ?
C6 O5 Cu2 116.2(10) . . ?
C6 O5 Dy1 130.7(11) . . ?
Cu2 O5 Dy1 112.2(6) . . ?
C18 O6 Cu1 113.1(13) . . ?
C18 O6 Cu2 118.7(12) . . ?
Cu1 O6 Cu2 105.7(7) . . ?
C18 O6 Dy1 102.7(13) . . ?
Cu1 O6 Dy1 115.9(5) . . ?
Cu2 O6 Dy1 100.4(6) . . ?
C25 O12 Cu4 123.7(12) . . ?
C25 O13 Dy1 143.8(12) . 2_666 ?
C23 O14 Cu1 118.4(14) 2_666 . ?
C21 O15 Cu1 127.7(16) . . ?
C21 O16 Cu2 131.8(18) . . ?
C18 O17 Dy1 98.0(11) . . ?
C23 O18 Cu3 130.4(14) . . ?
C6 O19 C7 110.5(15) . . ?
C1 N1 C5 121(2) . . ?
C1 N1 Cu2 126.6(18) . . ?
C5 N1 Cu2 112.5(16) . . ?
O2W N1W O1W 119(3) . . ?
O2W N1W O3W 120(3) . . ?
O1W N1W O3W 120(3) . . ?
C8 N2 C12 111.1(18) . . ?
C8 N2 Cu3 115.8(13) . . ?
C12 N2 Cu3 133.1(14) . . ?
C17 N3 C13 119(2) . . ?
C17 N3 Cu1 113.4(18) . . ?
C13 N3 Cu1 127.5(19) . . ?
O10 N4 O9 124(4) . . ?
O10 N4 O11 123(4) . . ?
O9 N4 O11 111(4) . . ?
C2 C1 N1 119(3) . . ?
C2 C1 H1A 120.4 . . ?
N1 C1 H1A 120.4 . . ?
C1 C2 C3 125(3) . . ?
C1 C2 H2A 117.3 . . ?
C3 C2 H2A 117.3 . . ?
C4 C3 C2 113(3) . . ?
C4 C3 H3A 123.5 . . ?
C2 C3 H3A 123.5 . . ?
C3 C4 C5 124(3) . . ?
C3 C4 H4A 117.9 . . ?
C5 C4 H4A 117.9 . . ?
N1 C5 C4 117(2) . . ?
N1 C5 C6 116(2) . . ?
C4 C5 C6 127(2) . . ?
O5 C6 O19 113.0(14) . . ?
O5 C6 C5 109.4(16) . . ?
O19 C6 C5 109.1(18) . . ?
O5 C6 H6A 108.4 . . ?
O19 C6 H6A 108.4 . . ?
C5 C6 H6A 108.4 . . ?
O4 C7 O19 115.0(16) . . ?
O4 C7 C8 110.3(15) . . ?
O19 C7 C8 106.0(16) . . ?
O4 C7 H7A 108.5 . . ?
O19 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N2 C8 C9 125(2) . . ?
N2 C8 C7 112.5(17) . . ?
C9 C8 C7 122.0(18) . . ?
C10 C9 C8 117(2) . . ?
C10 C9 H9A 121.3 . . ?
C8 C9 H9A 121.3 . . ?
C9 C10 C11 122(2) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 116(2) . . ?
C12 C11 H11A 122.0 . . ?
C10 C11 H11A 122.0 . . ?
C11 C12 N2 128(2) . . ?
C11 C12 H12A 115.8 . . ?
N2 C12 H12A 115.8 . . ?
N3 C13 C14 125(2) . . ?
N3 C13 H13A 117.5 . . ?
C14 C13 H13A 117.5 . . ?
C15 C14 C13 116(2) . . ?
C15 C14 H14A 121.8 . . ?
C13 C14 H14A 121.8 . . ?
C14 C15 C16 121(2) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C15 C16 C17 116(3) . . ?
C15 C16 H16A 122.0 . . ?
C17 C16 H16A 122.0 . . ?
N3 C17 C16 122(3) . . ?
N3 C17 C18 117(2) . . ?
C16 C17 C18 120(2) . . ?
O6 C18 O17 106.6(18) . . ?
O6 C18 C17 110(2) . . ?
O17 C18 C17 107.9(19) . . ?
O6 C18 H18A 110.7 . . ?
O17 C18 H18A 110.7 . . ?
C17 C18 H18A 110.7 . . ?
O2 C19 O3 121.9(19) . . ?
O2 C19 C20 119.5(19) . . ?
O3 C19 C20 118.4(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O16 C21 O15 125(2) . . ?
O16 C21 C22 120(3) . . ?
O15 C21 C22 115(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O18 C23 O14 121(2) . 2_666 ?
O18 C23 C24 120.3(18) . . ?
O14 C23 C24 119(2) 2_666 . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O13 C25 O12 126.7(19) . . ?
O13 C25 C26 118.0(18) . . ?
O12 C25 C26 115.1(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.190 0.963 0.803 73 27 ' '
2 0.810 0.037 0.197 73 27 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.223
_database_code_depnum_ccdc_archive 'CCDC 903919'