data_cu_srp253_0m 

_vrf_THETM01_ALERT_3_A 
;
PROBLEM: The value of sine(theta_max)/wavelength
 is less than 0.550 
Calculated sin(theta_max)/wavelength =    0.4248   
RESPONSE: The crystal did not have enough diffraction power. 
A couple of crystals were measured.
; 
_vrf_PLAT306_ALERT_2_A 
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?) .......   O1W, O2W, O3W 
RESPONSE:   Water molecules have been assigned to isolated residual peaks, 
nevertheless hydrogen atoms can not be assigned.
; 

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C96 H60 O59 U4' 
_chemical_formula_weight          3109.56 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'U'  'U'  -4.3638  13.4090 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Cubic 
_symmetry_space_group_name_H-M    Fm-3m 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-x, y, -z' 
 'x, -y, -z' 
 'z, x, y' 
 'z, -x, -y' 
 '-z, -x, y' 
 '-z, x, -y' 
 'y, z, x' 
 '-y, z, -x' 
 'y, -z, -x' 
 '-y, -z, x' 
 'y, x, -z' 
 '-y, -x, -z' 
 'y, -x, z' 
 '-y, x, z' 
 'x, z, -y' 
 '-x, z, y' 
 '-x, -z, -y' 
 'x, -z, y' 
 'z, y, -x' 
 'z, -y, x' 
 '-z, y, x' 
 '-z, -y, -x' 
 'x, y+1/2, z+1/2' 
 '-x, -y+1/2, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x, -y+1/2, -z+1/2' 
 'z, x+1/2, y+1/2' 
 'z, -x+1/2, -y+1/2' 
 '-z, -x+1/2, y+1/2' 
 '-z, x+1/2, -y+1/2' 
 'y, z+1/2, x+1/2' 
 '-y, z+1/2, -x+1/2' 
 'y, -z+1/2, -x+1/2' 
 '-y, -z+1/2, x+1/2' 
 'y, x+1/2, -z+1/2' 
 '-y, -x+1/2, -z+1/2' 
 'y, -x+1/2, z+1/2' 
 '-y, x+1/2, z+1/2' 
 'x, z+1/2, -y+1/2' 
 '-x, z+1/2, y+1/2' 
 '-x, -z+1/2, -y+1/2' 
 'x, -z+1/2, y+1/2' 
 'z, y+1/2, -x+1/2' 
 'z, -y+1/2, x+1/2' 
 '-z, y+1/2, x+1/2' 
 '-z, -y+1/2, -x+1/2' 
 'x+1/2, y, z+1/2' 
 '-x+1/2, -y, z+1/2' 
 '-x+1/2, y, -z+1/2' 
 'x+1/2, -y, -z+1/2' 
 'z+1/2, x, y+1/2' 
 'z+1/2, -x, -y+1/2' 
 '-z+1/2, -x, y+1/2' 
 '-z+1/2, x, -y+1/2' 
 'y+1/2, z, x+1/2' 
 '-y+1/2, z, -x+1/2' 
 'y+1/2, -z, -x+1/2' 
 '-y+1/2, -z, x+1/2' 
 'y+1/2, x, -z+1/2' 
 '-y+1/2, -x, -z+1/2' 
 'y+1/2, -x, z+1/2' 
 '-y+1/2, x, z+1/2' 
 'x+1/2, z, -y+1/2' 
 '-x+1/2, z, y+1/2' 
 '-x+1/2, -z, -y+1/2' 
 'x+1/2, -z, y+1/2' 
 'z+1/2, y, -x+1/2' 
 'z+1/2, -y, x+1/2' 
 '-z+1/2, y, x+1/2' 
 '-z+1/2, -y, -x+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, -z' 
 'x+1/2, -y+1/2, -z' 
 'z+1/2, x+1/2, y' 
 'z+1/2, -x+1/2, -y' 
 '-z+1/2, -x+1/2, y' 
 '-z+1/2, x+1/2, -y' 
 'y+1/2, z+1/2, x' 
 '-y+1/2, z+1/2, -x' 
 'y+1/2, -z+1/2, -x' 
 '-y+1/2, -z+1/2, x' 
 'y+1/2, x+1/2, -z' 
 '-y+1/2, -x+1/2, -z' 
 'y+1/2, -x+1/2, z' 
 '-y+1/2, x+1/2, z' 
 'x+1/2, z+1/2, -y' 
 '-x+1/2, z+1/2, y' 
 '-x+1/2, -z+1/2, -y' 
 'x+1/2, -z+1/2, y' 
 'z+1/2, y+1/2, -x' 
 'z+1/2, -y+1/2, x' 
 '-z+1/2, y+1/2, x' 
 '-z+1/2, -y+1/2, -x' 
 '-x, -y, -z' 
 'x, y, -z' 
 'x, -y, z' 
 '-x, y, z' 
 '-z, -x, -y' 
 '-z, x, y' 
 'z, x, -y' 
 'z, -x, y' 
 '-y, -z, -x' 
 'y, -z, x' 
 '-y, z, x' 
 'y, z, -x' 
 '-y, -x, z' 
 'y, x, z' 
 '-y, x, -z' 
 'y, -x, -z' 
 '-x, -z, y' 
 'x, -z, -y' 
 'x, z, y' 
 '-x, z, -y' 
 '-z, -y, x' 
 '-z, y, -x' 
 'z, -y, -x' 
 'z, y, x' 
 '-x, -y+1/2, -z+1/2' 
 'x, y+1/2, -z+1/2' 
 'x, -y+1/2, z+1/2' 
 '-x, y+1/2, z+1/2' 
 '-z, -x+1/2, -y+1/2' 
 '-z, x+1/2, y+1/2' 
 'z, x+1/2, -y+1/2' 
 'z, -x+1/2, y+1/2' 
 '-y, -z+1/2, -x+1/2' 
 'y, -z+1/2, x+1/2' 
 '-y, z+1/2, x+1/2' 
 'y, z+1/2, -x+1/2' 
 '-y, -x+1/2, z+1/2' 
 'y, x+1/2, z+1/2' 
 '-y, x+1/2, -z+1/2' 
 'y, -x+1/2, -z+1/2' 
 '-x, -z+1/2, y+1/2' 
 'x, -z+1/2, -y+1/2' 
 'x, z+1/2, y+1/2' 
 '-x, z+1/2, -y+1/2' 
 '-z, -y+1/2, x+1/2' 
 '-z, y+1/2, -x+1/2' 
 'z, -y+1/2, -x+1/2' 
 'z, y+1/2, x+1/2' 
 '-x+1/2, -y, -z+1/2' 
 'x+1/2, y, -z+1/2' 
 'x+1/2, -y, z+1/2' 
 '-x+1/2, y, z+1/2' 
 '-z+1/2, -x, -y+1/2' 
 '-z+1/2, x, y+1/2' 
 'z+1/2, x, -y+1/2' 
 'z+1/2, -x, y+1/2' 
 '-y+1/2, -z, -x+1/2' 
 'y+1/2, -z, x+1/2' 
 '-y+1/2, z, x+1/2' 
 'y+1/2, z, -x+1/2' 
 '-y+1/2, -x, z+1/2' 
 'y+1/2, x, z+1/2' 
 '-y+1/2, x, -z+1/2' 
 'y+1/2, -x, -z+1/2' 
 '-x+1/2, -z, y+1/2' 
 'x+1/2, -z, -y+1/2' 
 'x+1/2, z, y+1/2' 
 '-x+1/2, z, -y+1/2' 
 '-z+1/2, -y, x+1/2' 
 '-z+1/2, y, -x+1/2' 
 'z+1/2, -y, -x+1/2' 
 'z+1/2, y, x+1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, y+1/2, -z' 
 'x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, z' 
 '-z+1/2, -x+1/2, -y' 
 '-z+1/2, x+1/2, y' 
 'z+1/2, x+1/2, -y' 
 'z+1/2, -x+1/2, y' 
 '-y+1/2, -z+1/2, -x' 
 'y+1/2, -z+1/2, x' 
 '-y+1/2, z+1/2, x' 
 'y+1/2, z+1/2, -x' 
 '-y+1/2, -x+1/2, z' 
 'y+1/2, x+1/2, z' 
 '-y+1/2, x+1/2, -z' 
 'y+1/2, -x+1/2, -z' 
 '-x+1/2, -z+1/2, y' 
 'x+1/2, -z+1/2, -y' 
 'x+1/2, z+1/2, y' 
 '-x+1/2, z+1/2, -y' 
 '-z+1/2, -y+1/2, x' 
 '-z+1/2, y+1/2, -x' 
 'z+1/2, -y+1/2, -x' 
 'z+1/2, y+1/2, x' 
 
_cell_length_a                    33.702(2) 
_cell_length_b                    33.702(2) 
_cell_length_c                    33.702(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      38281(4) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     39889 
_cell_measurement_theta_min       2.27 
_cell_measurement_theta_max       40.92  
 
_exptl_crystal_description        Block 
_exptl_crystal_colour             Yellow 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.079 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              11808 
_exptl_absorpt_coefficient_mu     9.918 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.2417 
_exptl_absorpt_correction_T_max   0.3177 
_exptl_absorpt_process_details     
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
; 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             39889 
_diffrn_reflns_av_R_equivalents   0.0718 
_diffrn_reflns_av_sigmaI/netI     0.0170 
_diffrn_reflns_limit_h_min        -28 
_diffrn_reflns_limit_h_max        26 
_diffrn_reflns_limit_k_min        -27 
_diffrn_reflns_limit_k_max        28 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          2.27 
_diffrn_reflns_theta_max          40.92 
_reflns_number_total              683 
_reflns_number_gt                 621 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker APEX2 v2010.7-0' 
_computing_cell_refinement        'Bruker APEX2 v2011.4-1' 
_computing_data_reduction         'Bruker SAINT V7.60A' 
_computing_structure_solution     'SIR2008' 
_computing_structure_refinement   'SHELXS-97 (Sheldrick, 2008)' 
_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^)+(0.1000P)^2^+0.0000P] 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     noref 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          683 
_refine_ls_number_parameters      77 
_refine_ls_number_restraints      130 
_refine_ls_R_factor_all           0.1207 
_refine_ls_R_factor_gt            0.1166 
_refine_ls_wR_factor_ref          0.3773 
_refine_ls_wR_factor_gt           0.3713 
_refine_ls_goodness_of_fit_ref    3.476 
_refine_ls_restrained_S_all       3.192 
_refine_ls_shift/su_max           0.004 
_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 
U1 U 0.36415(3) 0.13585(3) 0.13585(3) 0.1354(11) Uani 1 6 d S . . 
O2U1 O 0.39579(3) 0.10421(3) 0.10421(3) 0.098(6) Uani 1 6 d SR . . 
O1U1 O 0.33273(3) 0.16727(3) 0.16727(3) 0.175(4) Uani 1 6 d SRU . . 
C1 C 0.5000 0.3103(7) 0.1071(7) 0.151(3) Uani 1 2 d SU . . 
H1A H 0.5000 0.3063 0.1353 0.182 Uiso 1 2 d SR . . 
H1B H 0.5000 0.3384 0.1026 0.182 Uiso 1 2 d SR . . 
C2 C 0.4631(5) 0.2981(5) 0.0894(5) 0.150(2) Uani 1 1 d U . . 
C3 C 0.4461(4) 0.2609(4) 0.1053(4) 0.144(2) Uani 1 1 d DU . . 
H3A H 0.4574 0.2491 0.1284 0.173 Uiso 1 1 calc R . . 
C4 C 0.4134(3) 0.2425(4) 0.0866(3) 0.143(2) Uani 1 2 d SDU . . 
C5 C 0.4430(4) 0.3113(5) 0.0570(4) 0.153(3) Uani 1 2 d SDU . . 
C6 C 0.3961(5) 0.2054(7) 0.1039(5) 0.142(2) Uani 1 2 d SU . . 
O1 O 0.4609(3) 0.3464(5) 0.0391(3) 0.166(3) Uani 1 2 d SU . . 
H1 H 0.4829 0.3509 0.0499 0.249 Uiso 0.50 1 calc PR . . 
O2 O 0.4156(3) 0.1900(3) 0.1335(3) 0.141(3) Uani 1 1 d U . . 
O1W O 0.5000 0.1996(8) 0.1996(8) 0.309(5) Uani 1 4 d SU . . 
O2W O 0.5000 0.1252(17) 0.1252(17) 0.468(5) Uani 1 4 d SU . . 
O3W O 0.5000 0.2276(14) 0.0000 0.247(5) Uani 1 8 d SU . . 
 
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 
U1 0.1354(11) 0.1354(11) 0.1354(11) -0.0051(5) 0.0051(5) 0.0051(5) 
O2U1 0.098(6) 0.098(6) 0.098(6) -0.044(5) 0.044(5) 0.044(5) 
O1U1 0.175(4) 0.175(4) 0.175(4) 0.002(2) -0.002(2) -0.002(2) 
C1 0.152(4) 0.149(4) 0.153(4) -0.002(3) 0.000 0.000 
C2 0.151(3) 0.149(3) 0.151(3) -0.004(3) 0.001(3) 0.002(3) 
C3 0.144(3) 0.143(3) 0.146(4) -0.005(3) 0.003(3) 0.005(3) 
C4 0.144(3) 0.142(4) 0.144(3) -0.003(2) 0.003(3) 0.003(2) 
C5 0.153(3) 0.152(4) 0.153(3) -0.002(2) 0.000(3) 0.002(2) 
C6 0.142(3) 0.141(4) 0.142(3) -0.001(2) 0.000(3) 0.001(2) 
O1 0.169(3) 0.162(4) 0.169(3) 0.002(2) 0.000(4) -0.002(2) 
O2 0.140(4) 0.140(4) 0.144(4) -0.001(3) -0.003(3) -0.002(3) 
O1W 0.309(6) 0.310(5) 0.310(5) -0.001(4) 0.000 0.000 
O2W 0.468(6) 0.468(5) 0.468(5) 0.000(4) 0.000 0.000 
O3W 0.247(5) 0.248(6) 0.247(5) 0.000 0.000 0.000 
 
_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 
U1 O1U1 1.8339 . ? 
U1 O2U1 1.8471 . ? 
U1 O2 2.517(11) 58 ? 
U1 O2 2.517(11) 181 ? 
U1 O2 2.517(11) 115 ? 
U1 O2 2.517(11) 166 ? 
U1 O2 2.517(11) 79 ? 
U1 O2 2.517(11) . ? 
U1 C6 2.79(2) 58 ? 
U1 C6 2.79(2) 79 ? 
U1 C6 2.79(2) . ? 
C1 C2 1.440(18) . ? 
C1 C2 1.440(18) 100_655 ? 
C2 C5 1.359(17) . ? 
C2 C3 1.48(2) . ? 
C3 C4 1.413(12) . ? 
C4 C3 1.413(12) 166 ? 
C4 C6 1.50(2) . ? 
C5 C2 1.359(17) 166 ? 
C5 O1 1.46(2) . ? 
C6 O2 1.303(13) . ? 
C6 O2 1.303(13) 166 ? 
 
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 
O1U1 U1 O2U1 180.0 . . ? 
O1U1 U1 O2 89.8(2) . 58 ? 
O2U1 U1 O2 90.2(2) . 58 ? 
O1U1 U1 O2 89.8(2) . 181 ? 
O2U1 U1 O2 90.2(2) . 181 ? 
O2 U1 O2 55.4(5) 58 181 ? 
O1U1 U1 O2 89.8(2) . 115 ? 
O2U1 U1 O2 90.2(2) . 115 ? 
O2 U1 O2 175.4(5) 58 115 ? 
O2 U1 O2 119.999(3) 181 115 ? 
O1U1 U1 O2 89.8(2) . 166 ? 
O2U1 U1 O2 90.2(2) . 166 ? 
O2 U1 O2 64.6(5) 58 166 ? 
O2 U1 O2 119.999(3) 181 166 ? 
O2 U1 O2 119.999(3) 115 166 ? 
O1U1 U1 O2 89.8(2) . 79 ? 
O2U1 U1 O2 90.2(2) . 79 ? 
O2 U1 O2 119.999(3) 58 79 ? 
O2 U1 O2 64.6(5) 181 79 ? 
O2 U1 O2 55.4(5) 115 79 ? 
O2 U1 O2 175.4(5) 166 79 ? 
O1U1 U1 O2 89.8(2) . . ? 
O2U1 U1 O2 90.2(2) . . ? 
O2 U1 O2 119.998(3) 58 . ? 
O2 U1 O2 175.4(5) 181 . ? 
O2 U1 O2 64.6(5) 115 . ? 
O2 U1 O2 55.4(5) 166 . ? 
O2 U1 O2 120.000(3) 79 . ? 
O1U1 U1 C6 87.7(5) . 58 ? 
O2U1 U1 C6 92.3(5) . 58 ? 
O2 U1 C6 27.8(2) 58 58 ? 
O2 U1 C6 27.8(2) 181 58 ? 
O2 U1 C6 147.6(2) 115 58 ? 
O2 U1 C6 92.3(2) 166 58 ? 
O2 U1 C6 92.3(2) 79 58 ? 
O2 U1 C6 147.6(3) . 58 ? 
O1U1 U1 C6 87.7(5) . 79 ? 
O2U1 U1 C6 92.3(5) . 79 ? 
O2 U1 C6 147.6(3) 58 79 ? 
O2 U1 C6 92.3(2) 181 79 ? 
O2 U1 C6 27.8(2) 115 79 ? 
O2 U1 C6 147.6(3) 166 79 ? 
O2 U1 C6 27.8(2) 79 79 ? 
O2 U1 C6 92.3(2) . 79 ? 
C6 U1 C6 119.85(6) 58 79 ? 
O1U1 U1 C6 87.7(5) . . ? 
O2U1 U1 C6 92.3(5) . . ? 
O2 U1 C6 92.3(2) 58 . ? 
O2 U1 C6 147.6(3) 181 . ? 
O2 U1 C6 92.3(2) 115 . ? 
O2 U1 C6 27.8(2) 166 . ? 
O2 U1 C6 147.6(3) 79 . ? 
O2 U1 C6 27.8(2) . . ? 
C6 U1 C6 119.85(6) 58 . ? 
C6 U1 C6 119.85(7) 79 . ? 
C2 C1 C2 120(2) . 100_655 ? 
C5 C2 C1 132.0(17) . . ? 
C5 C2 C3 112.1(14) . . ? 
C1 C2 C3 115.2(16) . . ? 
C4 C3 C2 120.7(13) . . ? 
C3 C4 C3 120.4(15) 166 . ? 
C3 C4 C6 119.7(8) 166 . ? 
C3 C4 C6 119.7(8) . . ? 
C2 C5 C2 133.8(18) . 166 ? 
C2 C5 O1 113.1(9) . . ? 
C2 C5 O1 113.1(9) 166 . ? 
O2 C6 O2 128(2) . 166 ? 
O2 C6 C4 115.8(11) . . ? 
O2 C6 C4 115.8(11) 166 . ? 
O2 C6 U1 64.2(11) . . ? 
O2 C6 U1 64.2(11) 166 . ? 
C4 C6 U1 179.7(18) . . ? 
C6 O2 U1 88.0(12) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C2 C1 C2 C5 -77(3) 100_655 . . . ? 
C2 C1 C2 C3 92(2) 100_655 . . . ? 
C5 C2 C3 C4 1(2) . . . . ? 
C1 C2 C3 C4 -170.4(15) . . . . ? 
C2 C3 C4 C3 -4(3) . . . 166 ? 
C2 C3 C4 C6 -178.5(16) . . . . ? 
C1 C2 C5 C2 171.6(17) . . . 166 ? 
C3 C2 C5 C2 2(4) . . . 166 ? 
C1 C2 C5 O1 -6(3) . . . . ? 
C3 C2 C5 O1 -175.9(14) . . . . ? 
C3 C4 C6 O2 178.7(16) 166 . . . ? 
C3 C4 C6 O2 -7(3) . . . . ? 
C3 C4 C6 O2 7(3) 166 . . 166 ? 
C3 C4 C6 O2 -178.7(16) . . . 166 ? 
C3 C4 C6 U1 93(100) 166 . . . ? 
C3 C4 C6 U1 -93(100) . . . . ? 
O1U1 U1 C6 O2 93.9(11) . . . . ? 
O2U1 U1 C6 O2 -86.1(11) . . . . ? 
O2 U1 C6 O2 -176.3(12) 58 . . . ? 
O2 U1 C6 O2 -179.9(10) 181 . . . ? 
O2 U1 C6 O2 4.2(10) 115 . . . ? 
O2 U1 C6 O2 -172(2) 166 . . . ? 
O2 U1 C6 O2 7.8(16) 79 . . . ? 
C6 U1 C6 O2 -180.0(5) 58 . . . ? 
C6 U1 C6 O2 7.8(18) 79 . . . ? 
O1U1 U1 C6 O2 -93.9(11) . . . 166 ? 
O2U1 U1 C6 O2 86.1(11) . . . 166 ? 
O2 U1 C6 O2 -4.2(10) 58 . . 166 ? 
O2 U1 C6 O2 -7.8(16) 181 . . 166 ? 
O2 U1 C6 O2 176.3(12) 115 . . 166 ? 
O2 U1 C6 O2 179.9(10) 79 . . 166 ? 
O2 U1 C6 O2 172(2) . . . 166 ? 
C6 U1 C6 O2 -7.8(18) 58 . . 166 ? 
C6 U1 C6 O2 180.0(5) 79 . . 166 ? 
O1U1 U1 C6 C4 180(100) . . . . ? 
O2U1 U1 C6 C4 0.0(8) . . . . ? 
O2 U1 C6 C4 -90.2(9) 58 . . . ? 
O2 U1 C6 C4 -94(100) 181 . . . ? 
O2 U1 C6 C4 90.3(9) 115 . . . ? 
O2 U1 C6 C4 -86.1(11) 166 . . . ? 
O2 U1 C6 C4 94(100) 79 . . . ? 
O2 U1 C6 C4 86.1(17) . . . . ? 
C6 U1 C6 C4 -94(100) 58 . . . ? 
C6 U1 C6 C4 94(100) 79 . . . ? 
O2 C6 O2 U1 -9(2) 166 . . . ? 
C4 C6 O2 U1 -179.7(17) . . . . ? 
O1U1 U1 O2 C6 -85.5(12) . . . . ? 
O2U1 U1 O2 C6 94.5(12) . . . . ? 
O2 U1 O2 C6 4.2(14) 58 . . . ? 
O2 U1 O2 C6 0(7) 181 . . . ? 
O2 U1 O2 C6 -175.4(11) 115 . . . ? 
O2 U1 O2 C6 4.4(12) 166 . . . ? 
O2 U1 O2 C6 -175.2(10) 79 . . . ? 
C6 U1 O2 C6 0.1(9) 58 . . . ? 
C6 U1 O2 C6 -173.2(16) 79 . . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              40.92 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    2.309 
_refine_diff_density_min   -0.472 
_refine_diff_density_rms    0.166 
# 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 -0.002 -0.003 -0.002     15042      3481 ' '
   2  0.500  0.000  0.000      1188       288 ' '
   3  0.000  0.000  0.500      1188       288 ' '
   4  0.000  0.500  0.000      1188       288 ' '
   5  0.500  0.500  0.500      1188       288 ' '
_platon_squeeze_details
;
;