 
data_THF-MeOH-H2O_sII_hydrate_0p58GPa
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C11 H10 O' 
_chemical_formula_weight          158.19

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'  -0.0001   0.0005
 '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'   0.0018   0.0018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            227
_space_group_name_H-M_alt         'F d -3 m'
_space_group_name_Hall            '-F 4vw 2vw 3'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+3/4, -y+1/4, z+1/2'
 '-x+1/4, y+1/2, -z+3/4'
 'x+1/2, -y+3/4, -z+1/4'
 'z, x, y'
 'z+1/2, -x+3/4, -y+1/4'
 '-z+3/4, -x+1/4, y+1/2'
 '-z+1/4, x+1/2, -y+3/4'
 'y, z, x'
 '-y+1/4, z+1/2, -x+3/4'
 'y+1/2, -z+3/4, -x+1/4'
 '-y+3/4, -z+1/4, x+1/2'
 'y+3/4, x+1/4, -z+1/2'
 '-y, -x, -z'
 'y+1/4, -x+1/2, z+3/4'
 '-y+1/2, x+3/4, z+1/4'
 'x+3/4, z+1/4, -y+1/2'
 '-x+1/2, z+3/4, y+1/4'
 '-x, -z, -y'
 'x+1/4, -z+1/2, y+3/4'
 'z+3/4, y+1/4, -x+1/2'
 'z+1/4, -y+1/2, x+3/4'
 '-z+1/2, y+3/4, x+1/4'
 '-z, -y, -x'
 'x, y+1/2, z+1/2'
 '-x+3/4, -y+3/4, z+1'
 '-x+1/4, y+1, -z+5/4'
 'x+1/2, -y+5/4, -z+3/4'
 'z, x+1/2, y+1/2'
 'z+1/2, -x+5/4, -y+3/4'
 '-z+3/4, -x+3/4, y+1'
 '-z+1/4, x+1, -y+5/4'
 'y, z+1/2, x+1/2'
 '-y+1/4, z+1, -x+5/4'
 'y+1/2, -z+5/4, -x+3/4'
 '-y+3/4, -z+3/4, x+1'
 'y+3/4, x+3/4, -z+1'
 '-y, -x+1/2, -z+1/2'
 'y+1/4, -x+1, z+5/4'
 '-y+1/2, x+5/4, z+3/4'
 'x+3/4, z+3/4, -y+1'
 '-x+1/2, z+5/4, y+3/4'
 '-x, -z+1/2, -y+1/2'
 'x+1/4, -z+1, y+5/4'
 'z+3/4, y+3/4, -x+1'
 'z+1/4, -y+1, x+5/4'
 '-z+1/2, y+5/4, x+3/4'
 '-z, -y+1/2, -x+1/2'
 'x+1/2, y, z+1/2'
 '-x+5/4, -y+1/4, z+1'
 '-x+3/4, y+1/2, -z+5/4'
 'x+1, -y+3/4, -z+3/4'
 'z+1/2, x, y+1/2'
 'z+1, -x+3/4, -y+3/4'
 '-z+5/4, -x+1/4, y+1'
 '-z+3/4, x+1/2, -y+5/4'
 'y+1/2, z, x+1/2'
 '-y+3/4, z+1/2, -x+5/4'
 'y+1, -z+3/4, -x+3/4'
 '-y+5/4, -z+1/4, x+1'
 'y+5/4, x+1/4, -z+1'
 '-y+1/2, -x, -z+1/2'
 'y+3/4, -x+1/2, z+5/4'
 '-y+1, x+3/4, z+3/4'
 'x+5/4, z+1/4, -y+1'
 '-x+1, z+3/4, y+3/4'
 '-x+1/2, -z, -y+1/2'
 'x+3/4, -z+1/2, y+5/4'
 'z+5/4, y+1/4, -x+1'
 'z+3/4, -y+1/2, x+5/4'
 '-z+1, y+3/4, x+3/4'
 '-z+1/2, -y, -x+1/2'
 'x+1/2, y+1/2, z'
 '-x+5/4, -y+3/4, z+1/2'
 '-x+3/4, y+1, -z+3/4'
 'x+1, -y+5/4, -z+1/4'
 'z+1/2, x+1/2, y'
 'z+1, -x+5/4, -y+1/4'
 '-z+5/4, -x+3/4, y+1/2'
 '-z+3/4, x+1, -y+3/4'
 'y+1/2, z+1/2, x'
 '-y+3/4, z+1, -x+3/4'
 'y+1, -z+5/4, -x+1/4'
 '-y+5/4, -z+3/4, x+1/2'
 'y+5/4, x+3/4, -z+1/2'
 '-y+1/2, -x+1/2, -z'
 'y+3/4, -x+1, z+3/4'
 '-y+1, x+5/4, z+1/4'
 'x+5/4, z+3/4, -y+1/2'
 '-x+1, z+5/4, y+1/4'
 '-x+1/2, -z+1/2, -y'
 'x+3/4, -z+1, y+3/4'
 'z+5/4, y+3/4, -x+1/2'
 'z+3/4, -y+1, x+3/4'
 '-z+1, y+5/4, x+1/4'
 '-z+1/2, -y+1/2, -x'
 '-x, -y, -z'
 'x-3/4, y-1/4, -z-1/2'
 'x-1/4, -y-1/2, z-3/4'
 '-x-1/2, y-3/4, z-1/4'
 '-z, -x, -y'
 '-z-1/2, x-3/4, y-1/4'
 'z-3/4, x-1/4, -y-1/2'
 'z-1/4, -x-1/2, y-3/4'
 '-y, -z, -x'
 'y-1/4, -z-1/2, x-3/4'
 '-y-1/2, z-3/4, x-1/4'
 'y-3/4, z-1/4, -x-1/2'
 '-y-3/4, -x-1/4, z-1/2'
 'y, x, z'
 '-y-1/4, x-1/2, -z-3/4'
 'y-1/2, -x-3/4, -z-1/4'
 '-x-3/4, -z-1/4, y-1/2'
 'x-1/2, -z-3/4, -y-1/4'
 'x, z, y'
 '-x-1/4, z-1/2, -y-3/4'
 '-z-3/4, -y-1/4, x-1/2'
 '-z-1/4, y-1/2, -x-3/4'
 'z-1/2, -y-3/4, -x-1/4'
 'z, y, x'
 '-x, -y+1/2, -z+1/2'
 'x-3/4, y+1/4, -z'
 'x-1/4, -y, z-1/4'
 '-x-1/2, y-1/4, z+1/4'
 '-z, -x+1/2, -y+1/2'
 '-z-1/2, x-1/4, y+1/4'
 'z-3/4, x+1/4, -y'
 'z-1/4, -x, y-1/4'
 '-y, -z+1/2, -x+1/2'
 'y-1/4, -z, x-1/4'
 '-y-1/2, z-1/4, x+1/4'
 'y-3/4, z+1/4, -x'
 '-y-3/4, -x+1/4, z'
 'y, x+1/2, z+1/2'
 '-y-1/4, x, -z-1/4'
 'y-1/2, -x-1/4, -z+1/4'
 '-x-3/4, -z+1/4, y'
 'x-1/2, -z-1/4, -y+1/4'
 'x, z+1/2, y+1/2'
 '-x-1/4, z, -y-1/4'
 '-z-3/4, -y+1/4, x'
 '-z-1/4, y, -x-1/4'
 'z-1/2, -y-1/4, -x+1/4'
 'z, y+1/2, x+1/2'
 '-x+1/2, -y, -z+1/2'
 'x-1/4, y-1/4, -z'
 'x+1/4, -y-1/2, z-1/4'
 '-x, y-3/4, z+1/4'
 '-z+1/2, -x, -y+1/2'
 '-z, x-3/4, y+1/4'
 'z-1/4, x-1/4, -y'
 'z+1/4, -x-1/2, y-1/4'
 '-y+1/2, -z, -x+1/2'
 'y+1/4, -z-1/2, x-1/4'
 '-y, z-3/4, x+1/4'
 'y-1/4, z-1/4, -x'
 '-y-1/4, -x-1/4, z'
 'y+1/2, x, z+1/2'
 '-y+1/4, x-1/2, -z-1/4'
 'y, -x-3/4, -z+1/4'
 '-x-1/4, -z-1/4, y'
 'x, -z-3/4, -y+1/4'
 'x+1/2, z, y+1/2'
 '-x+1/4, z-1/2, -y-1/4'
 '-z-1/4, -y-1/4, x'
 '-z+1/4, y-1/2, -x-1/4'
 'z, -y-3/4, -x+1/4'
 'z+1/2, y, x+1/2'
 '-x+1/2, -y+1/2, -z'
 'x-1/4, y+1/4, -z-1/2'
 'x+1/4, -y, z-3/4'
 '-x, y-1/4, z-1/4'
 '-z+1/2, -x+1/2, -y'
 '-z, x-1/4, y-1/4'
 'z-1/4, x+1/4, -y-1/2'
 'z+1/4, -x, y-3/4'
 '-y+1/2, -z+1/2, -x'
 'y+1/4, -z, x-3/4'
 '-y, z-1/4, x-1/4'
 'y-1/4, z+1/4, -x-1/2'
 '-y-1/4, -x+1/4, z-1/2'
 'y+1/2, x+1/2, z'
 '-y+1/4, x, -z-3/4'
 'y, -x-1/4, -z-1/4'
 '-x-1/4, -z+1/4, y-1/2'
 'x, -z-1/4, -y-1/4'
 'x+1/2, z+1/2, y'
 '-x+1/4, z, -y-3/4'
 '-z-1/4, -y+1/4, x-1/2'
 '-z+1/4, y, -x-3/4'
 'z, -y-1/4, -x-1/4'
 'z+1/2, y+1/2, x'
 
_cell_length_a                    17.0543(4)
_cell_length_b                    17.0543(4)
_cell_length_c                    17.0543(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      4960.2(3)
_cell_formula_units_Z             22
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.165          
_exptl_crystal_F_000              1848
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     0.032
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.40998
_diffrn_radiation_type            ?
_diffrn_source                    ?
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             2295
_diffrn_reflns_av_unetI/netI      0.0261
_diffrn_reflns_av_R_equivalents   0.0242
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          3.003
_diffrn_reflns_theta_max          16.281
_diffrn_reflns_theta_full         14.240
_diffrn_measured_fraction_theta_max   0.893
_diffrn_measured_fraction_theta_full  0.876
_diffrn_reflns_Laue_measured_fraction_max    0.893
_diffrn_reflns_Laue_measured_fraction_full   0.876
_diffrn_reflns_point_group_measured_fraction_max   0.893
_diffrn_reflns_point_group_measured_fraction_full  0.876
_reflns_number_total              324
_reflns_number_gt                 236
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1952P)²+0.1013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          324
_refine_ls_number_parameters      32
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0902
_refine_ls_R_factor_gt            0.0737
_refine_ls_wR_factor_ref          0.2612
_refine_ls_wR_factor_gt           0.2266
_refine_ls_goodness_of_fit_ref    1.088
_refine_ls_restrained_S_all       1.100
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O1 O 0.87079(9) 0.56765(7) 0.56765(7) 0.0639(10) Uani 0.99(5) 2 d S T P . .
O2 O 0.71773(11) 0.53227(11) 0.53227(11) 0.0619(14) Uani 0.89(5) 6 d S T P . .
O3 O 0.6250 0.6250 0.6250 0.066(3) Uani 0.85(6) 24 d S T P . .
C1 C 0.5000 0.5000 0.5000 0.127(6) Uani 1 12 d DS T P . .
O4 O 0.558(2) 0.558(2) 0.558(2) 0.07(4) Uiso 0.034(17) 6 d DS . P . .
C2A C 1.1645(19) 0.5855(19) 0.5855(19) 0.082(12) Uiso 0.124(11) 6 d S . P . .
C2B C 1.1250 0.545(3) 0.6250 0.080(11) Uiso 0.124(11) 4 d S . P . .
C2C C 1.1859(9) 0.5920(9) 0.6580(9) 0.066(7) Uiso 0.124(11) 2 d S . P . .
C2D C 1.1638(11) 0.6167(14) 0.5581(15) 0.094(10) Uiso 0.124(11) 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
O1 O1 2.7438(17) 153_666 ?
O1 O1 2.7438(17) 173_666 ?
O1 O2 2.7462(18) . ?
O1 O1 2.767(3) 76_456 ?
O1 C2B 3.27(4) 57_554 ?
O1 C2C 3.348(16) 27_745 ?
O1 C2D 3.39(2) 61_445 ?
O1 C2D 3.39(2) 178_565 ?
O1 C2D 3.40(2) 119_677 ?
O1 C2D 3.40(2) 6_566 ?
O1 C2C 3.586(13) 131_754 ?
O1 C2C 3.586(13) 127_646 ?
O2 O3 2.739(3) . ?
O2 O1 2.7462(18) 34_645 ?
O2 O1 2.7462(18) 55_564 ?
O2 O4 2.80(3) 27_645 ?
O2 O4 2.80(3) 50_564 ?
O2 O4 2.80(3) . ?
O2 C2A 3.48(6) 97_766 ?
O2 C2D 3.59(3) 46_553 ?
O2 C2D 3.59(3) 127_646 ?
O2 C2D 3.59(3) 19_766 ?
O2 C2D 3.59(3) 97_766 ?
O3 O4 1.99(7) 76_456 ?
O3 O4 1.99(7) 27_645 ?
O3 O4 1.99(7) 50_564 ?
O3 O4 1.99(7) . ?
O3 O2 2.739(3) 76_456 ?
O3 O2 2.739(3) 27_645 ?
O3 O2 2.739(3) 50_564 ?
O3 C1 3.69236(8) . ?
O3 C1 3.69236(10) 76_456 ?
O3 C1 3.69236(10) 27_645 ?
O3 C1 3.69236(10) 50_564 ?
C1 O4 1.71(7) . ?
C1 O4 1.71(7) 97_666 ?
C1 O3 3.69236(8) 97_666 ?
C1 O2 3.7940(13) 123_565 ?
C1 O2 3.7940(13) 27_645 ?
C1 O2 3.7940(13) 146_556 ?
C1 O2 3.7940(13) 50_564 ?
C1 O2 3.7940(13) 97_666 ?
C1 O1 3.9046(11) 78_456 ?
C1 O1 3.9046(11) 174_655 ?
O4 O2 2.80(3) 27_645 ?
O4 O2 2.80(3) 50_564 ?
O4 O4 3.41(14) 97_666 ?
O4 O4 3.24(12) 76_456 ?
O4 O4 3.24(12) 27_645 ?
O4 O4 3.24(12) 50_564 ?
O4 O1 3.717(8) 27_645 ?
O4 O1 3.717(8) 83_456 ?
O4 O1 3.717(8) 55_564 ?
C2A C2D 0.71(2) . ?
C2A C2D 0.71(2) 31_664 ?
C2A C2D 0.71(2) 142_757 ?
C2A C2D 0.71(2) 157_775 ?
C2A C2D 0.71(2) 82_646 ?
C2A C2D 0.71(2) 115 ?
C2A C2B 1.18(3) . ?
C2A C2B 1.18(3) 82_646 ?
C2A C2B 1.18(3) 77_545 ?
C2A C2C 1.29(3) . ?
C2A C2C 1.29(3) 76_456 ?
C2A C2C 1.29(3) 35_556 ?
C2B C2D 0.71(2) 115 ?
C2B C2D 0.71(2) 57_554 ?
C2B C2D 0.71(2) 188_757 ?
C2B C2D 0.71(2) 82_646 ?
C2B C2C 0.86(2) 6_566 ?
C2B C2C 0.86(2) 31_664 ?
C2B C2A 1.18(3) 27_745 ?
C2B C2D 1.35(3) 31_664 ?
C2B C2D 1.35(3) 136_676 ?
C2B C2D 1.35(3) 157_775 ?
C2B C2D 1.35(3) 6_566 ?
C2C C2C 0.67(3) 6_566 ?
C2C C2C 0.67(3) 12_664 ?
C2C C2D 0.72(2) 189_765 ?
C2C C2D 0.72(2) 31_664 ?
C2C C2B 0.86(2) 82_646 ?
C2C C2D 0.99(2) 115 ?
C2C C2D 0.99(2) 76_456 ?
C2C C2A 1.29(3) 76_456 ?
C2C C2D 1.30(3) 56_645 ?
C2C C2D 1.30(3) 142_757 ?
C2C C2D 1.32(4) 57_554 ?
C2D C2D 0.68(4) 142_757 ?
C2D C2B 0.71(2) 77_545 ?
C2D C2C 0.72(2) 82_646 ?
C2D C2D 0.73(4) 157_775 ?
C2D C2C 0.99(2) 76_456 ?
C2D C2D 1.14(5) 182_545 ?
C2D C2D 1.22(4) 82_646 ?
C2D C2D 1.22(4) 31_664 ?
C2D C2C 1.30(3) 35_556 ?
C2D C2C 1.32(4) 77_545 ?
C2D C2B 1.35(3) 82_646 ?
 
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
O1 O1 O1 119.808(10) 153_666 173_666 ?
O1 O1 O2 105.25(7) 153_666 . ?
O1 O1 O2 105.25(7) 173_666 . ?
O1 O1 O1 108.91(5) 153_666 76_456 ?
O1 O1 O1 108.91(5) 173_666 76_456 ?
O2 O1 O1 108.11(8) . 76_456 ?
O1 O1 C2B 77.88(16) 153_666 57_554 ?
O1 O1 C2B 77.88(16) 173_666 57_554 ?
O2 O1 C2B 173.1(3) . 57_554 ?
O1 O1 C2B 65.0(3) 76_456 57_554 ?
O1 O1 C2C 71.34(15) 153_666 27_745 ?
O1 O1 C2C 71.34(15) 173_666 27_745 ?
O2 O1 C2C 172.0(4) . 27_745 ?
O1 O1 C2C 79.9(4) 76_456 27_745 ?
C2B O1 C2C 14.9(4) 57_554 27_745 ?
O1 O1 C2D 66.4(4) 153_666 61_445 ?
O1 O1 C2D 76.8(4) 173_666 61_445 ?
O2 O1 C2D 70.8(4) . 61_445 ?
O1 O1 C2D 174.1(4) 76_456 61_445 ?
C2B O1 C2D 116.0(5) 57_554 61_445 ?
C2C O1 C2D 101.2(6) 27_745 61_445 ?
O1 O1 C2D 76.8(4) 153_666 178_565 ?
O1 O1 C2D 66.4(4) 173_666 178_565 ?
O2 O1 C2D 70.8(4) . 178_565 ?
O1 O1 C2D 174.1(4) 76_456 178_565 ?
C2B O1 C2D 116.0(5) 57_554 178_565 ?
C2C O1 C2D 101.2(6) 27_745 178_565 ?
C2D O1 C2D 11.5(7) 61_445 178_565 ?
O1 O1 C2D 83.2(4) 153_666 119_677 ?
O1 O1 C2D 66.0(3) 173_666 119_677 ?
O2 O1 C2D 170.4(4) . 119_677 ?
O1 O1 C2D 72.6(3) 76_456 119_677 ?
C2B O1 C2D 12.1(3) 57_554 119_677 ?
C2C O1 C2D 12.2(4) 27_745 119_677 ?
C2D O1 C2D 109.5(7) 61_445 119_677 ?
C2D O1 C2D 107.5(6) 178_565 119_677 ?
O1 O1 C2D 66.0(3) 153_666 6_566 ?
O1 O1 C2D 83.2(4) 173_666 6_566 ?
O2 O1 C2D 170.4(4) . 6_566 ?
O1 O1 C2D 72.6(3) 76_456 6_566 ?
C2B O1 C2D 12.1(3) 57_554 6_566 ?
C2C O1 C2D 12.2(4) 27_745 6_566 ?
C2D O1 C2D 107.5(6) 61_445 6_566 ?
C2D O1 C2D 109.5(7) 178_565 6_566 ?
C2D O1 C2D 19.2(8) 119_677 6_566 ?
O1 O1 C2C 62.2(2) 153_666 131_754 ?
O1 O1 C2C 72.3(3) 173_666 131_754 ?
O2 O1 C2C 82.2(3) . 131_754 ?
O1 O1 C2C 168.4(2) 76_456 131_754 ?
C2B O1 C2C 104.7(4) 57_554 131_754 ?
C2C O1 C2C 89.9(6) 27_745 131_754 ?
C2D O1 C2C 11.4(4) 61_445 131_754 ?
C2D O1 C2C 15.9(4) 178_565 131_754 ?
C2D O1 C2C 98.2(5) 119_677 131_754 ?
C2D O1 C2C 96.4(5) 6_566 131_754 ?
O1 O1 C2C 72.3(3) 153_666 127_646 ?
O1 O1 C2C 62.2(2) 173_666 127_646 ?
O2 O1 C2C 82.2(3) . 127_646 ?
O1 O1 C2C 168.4(2) 76_456 127_646 ?
C2B O1 C2C 104.7(4) 57_554 127_646 ?
C2C O1 C2C 89.9(6) 27_745 127_646 ?
C2D O1 C2C 15.9(4) 61_445 127_646 ?
C2D O1 C2C 11.4(4) 178_565 127_646 ?
C2D O1 C2C 96.4(5) 119_677 127_646 ?
C2D O1 C2C 98.2(5) 6_566 127_646 ?
C2C O1 C2C 10.8(5) 131_754 127_646 ?
O3 O2 O1 107.16(8) . . ?
O3 O2 O1 107.16(8) . 34_645 ?
O1 O2 O1 111.68(7) . 34_645 ?
O3 O2 O1 107.16(8) . 55_564 ?
O1 O2 O1 111.68(7) . 55_564 ?
O1 O2 O1 111.68(7) 34_645 55_564 ?
O3 O2 O4 42.0(14) . 27_645 ?
O1 O2 O4 84.2(8) . 27_645 ?
O1 O2 O4 149.2(14) 34_645 27_645 ?
O1 O2 O4 84.2(8) 55_564 27_645 ?
O3 O2 O4 42.0(14) . 50_564 ?
O1 O2 O4 84.2(8) . 50_564 ?
O1 O2 O4 84.2(8) 34_645 50_564 ?
O1 O2 O4 149.2(14) 55_564 50_564 ?
O4 O2 O4 71(2) 27_645 50_564 ?
O3 O2 O4 42.0(14) . . ?
O1 O2 O4 149.2(14) . . ?
O1 O2 O4 84.2(8) 34_645 . ?
O1 O2 O4 84.2(8) 55_564 . ?
O4 O2 O4 71(2) 27_645 . ?
O4 O2 O4 71(2) 50_564 . ?
O3 O2 C2A 180.0(4) . 97_766 ?
O1 O2 C2A 72.84(8) . 97_766 ?
O1 O2 C2A 72.84(8) 34_645 97_766 ?
O1 O2 C2A 72.84(8) 55_564 97_766 ?
O4 O2 C2A 138.0(14) 27_645 97_766 ?
O4 O2 C2A 138.0(14) 50_564 97_766 ?
O4 O2 C2A 138.0(14) . 97_766 ?
O3 O2 C2D 168.7(4) . 46_553 ?
O1 O2 C2D 82.6(4) . 46_553 ?
O1 O2 C2D 73.4(3) 34_645 46_553 ?
O1 O2 C2D 63.0(4) 55_564 46_553 ?
O4 O2 C2D 136.5(14) 27_645 46_553 ?
O4 O2 C2D 147.6(14) 50_564 46_553 ?
O4 O2 C2D 128.0(14) . 46_553 ?
C2A O2 C2D 11.3(4) 97_766 46_553 ?
O3 O2 C2D 168.7(4) . 127_646 ?
O1 O2 C2D 82.6(4) . 127_646 ?
O1 O2 C2D 63.0(4) 34_645 127_646 ?
O1 O2 C2D 73.4(3) 55_564 127_646 ?
O4 O2 C2D 147.6(14) 27_645 127_646 ?
O4 O2 C2D 136.5(14) 50_564 127_646 ?
O4 O2 C2D 128.0(14) . 127_646 ?
C2A O2 C2D 11.3(4) 97_766 127_646 ?
C2D O2 C2D 11.7(6) 46_553 127_646 ?
O3 O2 C2D 168.7(4) . 19_766 ?
O1 O2 C2D 73.5(3) . 19_766 ?
O1 O2 C2D 63.0(4) 34_645 19_766 ?
O1 O2 C2D 82.6(4) 55_564 19_766 ?
O4 O2 C2D 147.6(14) 27_645 19_766 ?
O4 O2 C2D 128.0(14) 50_564 19_766 ?
O4 O2 C2D 136.5(14) . 19_766 ?
C2A O2 C2D 11.3(4) 97_766 19_766 ?
C2D O2 C2D 19.6(6) 46_553 19_766 ?
C2D O2 C2D 10.8(7) 127_646 19_766 ?
O3 O2 C2D 168.7(4) . 97_766 ?
O1 O2 C2D 73.5(3) . 97_766 ?
O1 O2 C2D 82.6(4) 34_645 97_766 ?
O1 O2 C2D 63.0(4) 55_564 97_766 ?
O4 O2 C2D 128.0(14) 27_645 97_766 ?
O4 O2 C2D 147.6(14) 50_564 97_766 ?
O4 O2 C2D 136.5(14) . 97_766 ?
C2A O2 C2D 11.3(4) 97_766 97_766 ?
C2D O2 C2D 10.8(7) 46_553 97_766 ?
C2D O2 C2D 19.6(6) 127_646 97_766 ?
C2D O2 C2D 22.7(7) 19_766 97_766 ?
O4 O3 O4 109.471(3) 76_456 27_645 ?
O4 O3 O4 109.471(15) 76_456 50_564 ?
O4 O3 O4 109.471(18) 27_645 50_564 ?
O4 O3 O4 109.471(6) 76_456 . ?
O4 O3 O4 109.471(2) 27_645 . ?
O4 O3 O4 109.5 50_564 . ?
O4 O3 O2 180.0(10) 76_456 . ?
O4 O3 O2 70.529(2) 27_645 . ?
O4 O3 O2 70.529(1) 50_564 . ?
O4 O3 O2 70.529(1) . . ?
O4 O3 O2 70.529(2) 76_456 76_456 ?
O4 O3 O2 70.529(2) 27_645 76_456 ?
O4 O3 O2 70.529(1) 50_564 76_456 ?
O4 O3 O2 180.0(10) . 76_456 ?
O2 O3 O2 109.471(1) . 76_456 ?
O4 O3 O2 70.529(7) 76_456 27_645 ?
O4 O3 O2 70.529(7) 27_645 27_645 ?
O4 O3 O2 180.0(10) 50_564 27_645 ?
O4 O3 O2 70.529(6) . 27_645 ?
O2 O3 O2 109.471(1) . 27_645 ?
O2 O3 O2 109.5 76_456 27_645 ?
O4 O3 O2 70.529(2) 76_456 50_564 ?
O4 O3 O2 180.0(10) 27_645 50_564 ?
O4 O3 O2 70.529(5) 50_564 50_564 ?
O4 O3 O2 70.5 . 50_564 ?
O2 O3 O2 109.471(1) . 50_564 ?
O2 O3 O2 109.5 76_456 50_564 ?
O2 O3 O2 109.5 27_645 50_564 ?
O4 O3 C1 109.471(2) 76_456 . ?
O4 O3 C1 109.471(2) 27_645 . ?
O4 O3 C1 109.471(1) 50_564 . ?
O4 O3 C1 0.0(10) . . ?
O2 O3 C1 70.5 . . ?
O2 O3 C1 180.00(3) 76_456 . ?
O2 O3 C1 70.5 27_645 . ?
O2 O3 C1 70.5 50_564 . ?
O4 O3 C1 0.0(10) 76_456 76_456 ?
O4 O3 C1 109.471(2) 27_645 76_456 ?
O4 O3 C1 109.471(1) 50_564 76_456 ?
O4 O3 C1 109.471(1) . 76_456 ?
O2 O3 C1 180.00(3) . 76_456 ?
O2 O3 C1 70.529(1) 76_456 76_456 ?
O2 O3 C1 70.5 27_645 76_456 ?
O2 O3 C1 70.5 50_564 76_456 ?
C1 O3 C1 109.5 . 76_456 ?
O4 O3 C1 109.471(2) 76_456 27_645 ?
O4 O3 C1 0.0(10) 27_645 27_645 ?
O4 O3 C1 109.471(6) 50_564 27_645 ?
O4 O3 C1 109.471(1) . 27_645 ?
O2 O3 C1 70.5 . 27_645 ?
O2 O3 C1 70.5 76_456 27_645 ?
O2 O3 C1 70.5 27_645 27_645 ?
O2 O3 C1 180.00(3) 50_564 27_645 ?
C1 O3 C1 109.5 . 27_645 ?
C1 O3 C1 109.5 76_456 27_645 ?
O4 O3 C1 109.471(7) 76_456 50_564 ?
O4 O3 C1 109.471(7) 27_645 50_564 ?
O4 O3 C1 0.0(10) 50_564 50_564 ?
O4 O3 C1 109.471(6) . 50_564 ?
O2 O3 C1 70.5 . 50_564 ?
O2 O3 C1 70.5 76_456 50_564 ?
O2 O3 C1 180.00(3) 27_645 50_564 ?
O2 O3 C1 70.5 50_564 50_564 ?
C1 O3 C1 109.5 . 50_564 ?
C1 O3 C1 109.5 76_456 50_564 ?
C1 O3 C1 109.5 27_645 50_564 ?
O4 C1 O4 180(2) . 97_666 ?
O4 C1 O3 0.0(11) . . ?
O4 C1 O3 180.0(11) 97_666 . ?
O4 C1 O3 180.0(11) . 97_666 ?
O4 C1 O3 0.0(11) 97_666 97_666 ?
O3 C1 O3 180.0 . 97_666 ?
O4 C1 O2 42.90(5) . . ?
O4 C1 O2 137.10(5) 97_666 . ?
O3 C1 O2 42.90(5) . . ?
O3 C1 O2 137.10(5) 97_666 . ?
O4 C1 O2 137.10(5) . 123_565 ?
O4 C1 O2 42.90(5) 97_666 123_565 ?
O3 C1 O2 137.10(5) . 123_565 ?
O3 C1 O2 42.90(5) 97_666 123_565 ?
O2 C1 O2 107.75(7) . 123_565 ?
O4 C1 O2 42.90(5) . 27_645 ?
O4 C1 O2 137.10(5) 97_666 27_645 ?
O3 C1 O2 42.90(5) . 27_645 ?
O3 C1 O2 137.10(5) 97_666 27_645 ?
O2 C1 O2 72.25(7) . 27_645 ?
O2 C1 O2 180.0 123_565 27_645 ?
O4 C1 O2 137.10(5) . 146_556 ?
O4 C1 O2 42.90(5) 97_666 146_556 ?
O3 C1 O2 137.10(5) . 146_556 ?
O3 C1 O2 42.90(5) 97_666 146_556 ?
O2 C1 O2 107.75(7) . 146_556 ?
O2 C1 O2 72.25(7) 123_565 146_556 ?
O2 C1 O2 107.75(7) 27_645 146_556 ?
O4 C1 O2 42.90(5) . 50_564 ?
O4 C1 O2 137.10(5) 97_666 50_564 ?
O3 C1 O2 42.90(5) . 50_564 ?
O3 C1 O2 137.10(5) 97_666 50_564 ?
O2 C1 O2 72.25(7) . 50_564 ?
O2 C1 O2 107.75(7) 123_565 50_564 ?
O2 C1 O2 72.25(7) 27_645 50_564 ?
O2 C1 O2 180.00(6) 146_556 50_564 ?
O4 C1 O2 137.10(5) . 97_666 ?
O4 C1 O2 42.90(5) 97_666 97_666 ?
O3 C1 O2 137.10(5) . 97_666 ?
O3 C1 O2 42.90(5) 97_666 97_666 ?
O2 C1 O2 180.0 . 97_666 ?
O2 C1 O2 72.25(7) 123_565 97_666 ?
O2 C1 O2 107.75(7) 27_645 97_666 ?
O2 C1 O2 72.25(7) 146_556 97_666 ?
O2 C1 O2 107.75(7) 50_564 97_666 ?
O4 C1 O1 70.98(2) . 78_456 ?
O4 C1 O1 109.016(19) 97_666 78_456 ?
O3 C1 O1 70.984(19) . 78_456 ?
O3 C1 O1 109.016(19) 97_666 78_456 ?
O2 C1 O1 70.84(2) . 78_456 ?
O2 C1 O1 138.23(3) 123_565 78_456 ?
O2 C1 O1 41.77(3) 27_645 78_456 ?
O2 C1 O1 69.02(5) 146_556 78_456 ?
O2 C1 O1 110.98(5) 50_564 78_456 ?
O2 C1 O1 109.16(2) 97_666 78_456 ?
O4 C1 O1 109.02(2) . 174_655 ?
O4 C1 O1 70.984(19) 97_666 174_655 ?
O3 C1 O1 109.016(19) . 174_655 ?
O3 C1 O1 70.984(19) 97_666 174_655 ?
O2 C1 O1 109.16(2) . 174_655 ?
O2 C1 O1 41.77(3) 123_565 174_655 ?
O2 C1 O1 138.23(3) 27_645 174_655 ?
O2 C1 O1 110.98(5) 146_556 174_655 ?
O2 C1 O1 69.02(5) 50_564 174_655 ?
O2 C1 O1 70.84(2) 97_666 174_655 ?
O1 C1 O1 180.00(2) 78_456 174_655 ?
C1 O4 O3 180(2) . . ?
C1 O4 O2 112.5(14) . . ?
O3 O4 O2 67.5(14) . . ?
C1 O4 O2 112.5(14) . 27_645 ?
O3 O4 O2 67.5(14) . 27_645 ?
O2 O4 O2 106.2(15) . 27_645 ?
C1 O4 O2 112.5(14) . 50_564 ?
O3 O4 O2 67.5(14) . 50_564 ?
O2 O4 O2 106.2(15) . 50_564 ?
O2 O4 O2 106.2(15) 27_645 50_564 ?
C1 O4 O4 0(2) . 97_666 ?
O3 O4 O4 180(4) . 97_666 ?
O2 O4 O4 112.5(14) . 97_666 ?
O2 O4 O4 112.5(14) 27_645 97_666 ?
O2 O4 O4 112.5(14) 50_564 97_666 ?
C1 O4 O4 144.736(1) . 76_456 ?
O3 O4 O4 35.264(1) . 76_456 ?
O2 O4 O4 102.7(14) . 76_456 ?
O2 O4 O4 54.6(11) 27_645 76_456 ?
O2 O4 O4 54.6(11) 50_564 76_456 ?
O4 O4 O4 144.736(2) 97_666 76_456 ?
C1 O4 O4 144.736(5) . 27_645 ?
O3 O4 O4 35.264(1) . 27_645 ?
O2 O4 O4 54.6(11) . 27_645 ?
O2 O4 O4 54.6(11) 27_645 27_645 ?
O2 O4 O4 102.7(14) 50_564 27_645 ?
O4 O4 O4 144.736(4) 97_666 27_645 ?
O4 O4 O4 60.000(3) 76_456 27_645 ?
C1 O4 O4 144.736(18) . 50_564 ?
O3 O4 O4 35.264(3) . 50_564 ?
O2 O4 O4 54.6(11) . 50_564 ?
O2 O4 O4 102.7(14) 27_645 50_564 ?
O2 O4 O4 54.6(11) 50_564 50_564 ?
O4 O4 O4 144.736(11) 97_666 50_564 ?
O4 O4 O4 60.000(5) 76_456 50_564 ?
O4 O4 O4 60.000(5) 27_645 50_564 ?
C1 O4 O1 83.3(11) . 27_645 ?
O3 O4 O1 96.7(11) . 27_645 ?
O2 O4 O1 153.5(14) . 27_645 ?
O2 O4 O1 47.31(7) 27_645 27_645 ?
O2 O4 O1 85.3(2) 50_564 27_645 ?
O4 O4 O1 83.3(11) 97_666 27_645 ?
O4 O4 O1 64.1(11) 76_456 27_645 ?
O4 O4 O1 100.1(9) 27_645 27_645 ?
O4 O4 O1 123.2(10) 50_564 27_645 ?
C1 O4 O1 83.3(11) . 83_456 ?
O3 O4 O1 96.7(11) . 83_456 ?
O2 O4 O1 85.3(2) . 83_456 ?
O2 O4 O1 153.5(14) 27_645 83_456 ?
O2 O4 O1 47.31(7) 50_564 83_456 ?
O4 O4 O1 83.3(11) 97_666 83_456 ?
O4 O4 O1 100.1(9) 76_456 83_456 ?
O4 O4 O1 123.2(10) 27_645 83_456 ?
O4 O4 O1 64.1(11) 50_564 83_456 ?
O1 O4 O1 118.7(4) 27_645 83_456 ?
C1 O4 O1 83.3(11) . 55_564 ?
O3 O4 O1 96.7(11) . 55_564 ?
O2 O4 O1 47.31(7) . 55_564 ?
O2 O4 O1 85.3(2) 27_645 55_564 ?
O2 O4 O1 153.5(14) 50_564 55_564 ?
O4 O4 O1 83.3(11) 97_666 55_564 ?
O4 O4 O1 123.2(10) 76_456 55_564 ?
O4 O4 O1 64.1(11) 27_645 55_564 ?
O4 O4 O1 100.1(9) 50_564 55_564 ?
O1 O4 O1 118.7(4) 27_645 55_564 ?
O1 O4 O1 118.7(4) 83_456 55_564 ?
C2D C2A C2D 119.6(13) . 31_664 ?
C2D C2A C2D 57(3) . 142_757 ?
C2D C2A C2D 63(3) 31_664 142_757 ?
C2D C2A C2D 63(3) . 157_775 ?
C2D C2A C2D 172(10) 31_664 157_775 ?
C2D C2A C2D 119.6(13) 142_757 157_775 ?
C2D C2A C2D 119.6(14) . 82_646 ?
C2D C2A C2D 119.6(14) 31_664 82_646 ?
C2D C2A C2D 172(10) 142_757 82_646 ?
C2D C2A C2D 57(3) 157_775 82_646 ?
C2D C2A C2D 172(10) . 115 ?
C2D C2A C2D 57(3) 31_664 115 ?
C2D C2A C2D 119.6(14) 142_757 115 ?
C2D C2A C2D 119.6(13) 157_775 115 ?
C2D C2A C2D 63(3) 82_646 115 ?
C2D C2A C2B 144(5) . . ?
C2D C2A C2B 88(3) 31_664 . ?
C2D C2A C2B 144(5) 142_757 . ?
C2D C2A C2B 88(3) 157_775 . ?
C2D C2A C2B 34(2) 82_646 . ?
C2D C2A C2B 34(2) 115 . ?
C2D C2A C2B 88(3) . 82_646 ?
C2D C2A C2B 34(2) 31_664 82_646 ?
C2D C2A C2B 34(2) 142_757 82_646 ?
C2D C2A C2B 144(5) 157_775 82_646 ?
C2D C2A C2B 144(5) 82_646 82_646 ?
C2D C2A C2B 88(3) 115 82_646 ?
C2B C2A C2B 110(3) . 82_646 ?
C2D C2A C2B 34(2) . 77_545 ?
C2D C2A C2B 144(5) 31_664 77_545 ?
C2D C2A C2B 88(3) 142_757 77_545 ?
C2D C2A C2B 34(2) 157_775 77_545 ?
C2D C2A C2B 88(3) 82_646 77_545 ?
C2D C2A C2B 144(5) 115 77_545 ?
C2B C2A C2B 110(3) . 77_545 ?
C2B C2A C2B 110(3) 82_646 77_545 ?
C2D C2A C2C 125(5) . . ?
C2D C2A C2C 25(4) 31_664 . ?
C2D C2A C2C 74(3) 142_757 . ?
C2D C2A C2C 147(8) 157_775 . ?
C2D C2A C2C 105(3) 82_646 . ?
C2D C2A C2C 49(3) 115 . ?
C2B C2A C2C 70.4(19) . . ?
C2B C2A C2C 40.4(11) 82_646 . ?
C2B C2A C2C 132(5) 77_545 . ?
C2D C2A C2C 49(3) . 76_456 ?
C2D C2A C2C 74(3) 31_664 76_456 ?
C2D C2A C2C 25(4) 142_757 76_456 ?
C2D C2A C2C 105(3) 157_775 76_456 ?
C2D C2A C2C 147(8) 82_646 76_456 ?
C2D C2A C2C 125(5) 115 76_456 ?
C2B C2A C2C 132(5) . 76_456 ?
C2B C2A C2C 40.4(11) 82_646 76_456 ?
C2B C2A C2C 70.4(19) 77_545 76_456 ?
C2C C2A C2C 76(2) . 76_456 ?
C2D C2A C2C 74(3) . 35_556 ?
C2D C2A C2C 147(8) 31_664 35_556 ?
C2D C2A C2C 125(5) 142_757 35_556 ?
C2D C2A C2C 25(4) 157_775 35_556 ?
C2D C2A C2C 49(3) 82_646 35_556 ?
C2D C2A C2C 105(3) 115 35_556 ?
C2B C2A C2C 70.4(19) . 35_556 ?
C2B C2A C2C 132(5) 82_646 35_556 ?
C2B C2A C2C 40.4(11) 77_545 35_556 ?
C2C C2A C2C 122(4) . 35_556 ?
C2C C2A C2C 102(3) 76_456 35_556 ?
C2D C2B C2D 106(5) 115 57_554 ?
C2D C2B C2D 143(8) 115 188_757 ?
C2D C2B C2D 62(4) 57_554 188_757 ?
C2D C2B C2D 62(4) 115 82_646 ?
C2D C2B C2D 143(8) 57_554 82_646 ?
C2D C2B C2D 106(5) 188_757 82_646 ?
C2D C2B C2C 53(2) 115 6_566 ?
C2D C2B C2C 53(2) 57_554 6_566 ?
C2D C2B C2C 111(4) 188_757 6_566 ?
C2D C2B C2C 111(4) 82_646 6_566 ?
C2D C2B C2C 111(4) 115 31_664 ?
C2D C2B C2C 111(4) 57_554 31_664 ?
C2D C2B C2C 53(2) 188_757 31_664 ?
C2D C2B C2C 53(2) 82_646 31_664 ?
C2C C2B C2C 135(6) 6_566 31_664 ?
C2D C2B C2A 34(3) 115 . ?
C2D C2B C2A 117(5) 57_554 . ?
C2D C2B C2A 117(5) 188_757 . ?
C2D C2B C2A 34(3) 82_646 . ?
C2C C2B C2A 77(2) 6_566 . ?
C2C C2B C2A 77(2) 31_664 . ?
C2D C2B C2A 117(5) 115 27_745 ?
C2D C2B C2A 34(3) 57_554 27_745 ?
C2D C2B C2A 34(3) 188_757 27_745 ?
C2D C2B C2A 117(5) 82_646 27_745 ?
C2C C2B C2A 77(2) 6_566 27_745 ?
C2C C2B C2A 77(2) 31_664 27_745 ?
C2A C2B C2A 108(6) . 27_745 ?
C2D C2B C2D 14(2) 115 31_664 ?
C2D C2B C2D 96(4) 57_554 31_664 ?
C2D C2B C2D 130(6) 188_757 31_664 ?
C2D C2B C2D 64(3) 82_646 31_664 ?
C2C C2B C2D 46.9(15) 6_566 31_664 ?
C2C C2B C2D 107(3) 31_664 31_664 ?
C2A C2B C2D 31.6(12) . 31_664 ?
C2A C2B C2D 104(4) 27_745 31_664 ?
C2D C2B C2D 96(4) 115 136_676 ?
C2D C2B C2D 14(2) 57_554 136_676 ?
C2D C2B C2D 64(3) 188_757 136_676 ?
C2D C2B C2D 130(6) 82_646 136_676 ?
C2C C2B C2D 46.9(15) 6_566 136_676 ?
C2C C2B C2D 107(3) 31_664 136_676 ?
C2A C2B C2D 104(4) . 136_676 ?
C2A C2B C2D 31.6(12) 27_745 136_676 ?
C2D C2B C2D 85(3) 31_664 136_676 ?
C2D C2B C2D 64(3) 115 157_775 ?
C2D C2B C2D 130(6) 57_554 157_775 ?
C2D C2B C2D 96(4) 188_757 157_775 ?
C2D C2B C2D 14(2) 82_646 157_775 ?
C2C C2B C2D 107(3) 6_566 157_775 ?
C2C C2B C2D 46.9(15) 31_664 157_775 ?
C2A C2B C2D 31.6(12) . 157_775 ?
C2A C2B C2D 104(4) 27_745 157_775 ?
C2D C2B C2D 63(2) 31_664 157_775 ?
C2D C2B C2D 117(4) 136_676 157_775 ?
C2D C2B C2D 130(6) 115 6_566 ?
C2D C2B C2D 64(3) 57_554 6_566 ?
C2D C2B C2D 14(2) 188_757 6_566 ?
C2D C2B C2D 96(4) 82_646 6_566 ?
C2C C2B C2D 107(3) 6_566 6_566 ?
C2C C2B C2D 46.9(15) 31_664 6_566 ?
C2A C2B C2D 104(4) . 6_566 ?
C2A C2B C2D 31.6(12) 27_745 6_566 ?
C2D C2B C2D 117(4) 31_664 6_566 ?
C2D C2B C2D 63(2) 136_676 6_566 ?
C2D C2B C2D 85(3) 157_775 6_566 ?
C2C C2C C2C 59.993(12) 6_566 12_664 ?
C2C C2C C2D 142(2) 6_566 189_765 ?
C2C C2C C2D 90.1(18) 12_664 189_765 ?
C2C C2C C2D 90.1(18) 6_566 31_664 ?
C2C C2C C2D 142(2) 12_664 31_664 ?
C2D C2C C2D 104(4) 189_765 31_664 ?
C2C C2C C2B 137(2) 6_566 82_646 ?
C2C C2C C2B 137(2) 12_664 82_646 ?
C2D C2C C2B 52.8(18) 189_765 82_646 ?
C2D C2C C2B 52.8(18) 31_664 82_646 ?
C2C C2C C2D 46.8(14) 6_566 115 ?
C2C C2C C2D 103.6(14) 12_664 115 ?
C2D C2C C2D 137(4) 189_765 115 ?
C2D C2C C2D 43(3) 31_664 115 ?
C2B C2C C2D 94(2) 82_646 115 ?
C2C C2C C2D 103.6(14) 6_566 76_456 ?
C2C C2C C2D 46.8(14) 12_664 76_456 ?
C2D C2C C2D 43(3) 189_765 76_456 ?
C2D C2C C2D 137(4) 31_664 76_456 ?
C2B C2C C2D 94(2) 82_646 76_456 ?
C2D C2C C2D 134(3) 115 76_456 ?
C2C C2C C2A 74.9(9) 6_566 . ?
C2C C2C C2A 118.5(19) 12_664 . ?
C2D C2C C2A 105(2) 189_765 . ?
C2D C2C C2A 25(3) 31_664 . ?
C2B C2C C2A 62.6(19) 82_646 . ?
C2D C2C C2A 32.7(17) 115 . ?
C2D C2C C2A 121(2) 76_456 . ?
C2C C2C C2A 118.5(19) 6_566 76_456 ?
C2C C2C C2A 74.9(9) 12_664 76_456 ?
C2D C2C C2A 25(3) 189_765 76_456 ?
C2D C2C C2A 105(2) 31_664 76_456 ?
C2B C2C C2A 62.6(19) 82_646 76_456 ?
C2D C2C C2A 121(2) 115 76_456 ?
C2D C2C C2A 32.7(17) 76_456 76_456 ?
C2A C2C C2A 95(4) . 76_456 ?
C2C C2C C2D 136.2(13) 6_566 56_645 ?
C2C C2C C2D 106.5(11) 12_664 56_645 ?
C2D C2C C2D 27.0(16) 189_765 56_645 ?
C2D C2C C2D 79(3) 31_664 56_645 ?
C2B C2C C2D 30.9(19) 82_646 56_645 ?
C2D C2C C2D 111(3) 115 56_645 ?
C2D C2C C2D 63(2) 76_456 56_645 ?
C2A C2C C2D 78.1(17) . 56_645 ?
C2A C2C C2D 31.7(10) 76_456 56_645 ?
C2C C2C C2D 106.5(11) 6_566 142_757 ?
C2C C2C C2D 136.2(13) 12_664 142_757 ?
C2D C2C C2D 79(3) 189_765 142_757 ?
C2D C2C C2D 27.0(16) 31_664 142_757 ?
C2B C2C C2D 30.9(19) 82_646 142_757 ?
C2D C2C C2D 63(2) 115 142_757 ?
C2D C2C C2D 111(3) 76_456 142_757 ?
C2A C2C C2D 31.7(10) . 142_757 ?
C2A C2C C2D 78.1(17) 76_456 142_757 ?
C2D C2C C2D 52(3) 56_645 142_757 ?
C2C C2C C2D 19.4(11) 6_566 57_554 ?
C2C C2C C2D 46.6(9) 12_664 57_554 ?
C2D C2C C2D 123(3) 189_765 57_554 ?
C2D C2C C2D 98.0(18) 31_664 57_554 ?
C2B C2C C2D 133(3) 82_646 57_554 ?
C2D C2C C2D 57(2) 115 57_554 ?
C2D C2C C2D 85.8(13) 76_456 57_554 ?
C2A C2C C2D 77.4(13) . 57_554 ?
C2A C2C C2D 99.2(19) 76_456 57_554 ?
C2D C2C C2D 120(2) 56_645 57_554 ?
C2D C2C C2D 106.4(18) 142_757 57_554 ?
C2D C2D C2A 61.4(16) 142_757 . ?
C2D C2D C2B 152(4) 142_757 77_545 ?
C2A C2D C2B 112(4) . 77_545 ?
C2D C2D C2C 89.9(18) 142_757 82_646 ?
C2A C2D C2C 130(7) . 82_646 ?
C2B C2D C2C 74(3) 77_545 82_646 ?
C2D C2D C2D 120.004(9) 142_757 157_775 ?
C2A C2D C2D 58.7(15) . 157_775 ?
C2B C2D C2D 59(2) 77_545 157_775 ?
C2C C2D C2D 127(2) 82_646 157_775 ?
C2D C2D C2C 46.8(14) 142_757 76_456 ?
C2A C2D C2C 98(5) . 76_456 ?
C2B C2D C2C 113(3) 77_545 76_456 ?
C2C C2D C2C 43(2) 82_646 76_456 ?
C2D C2D C2C 140.9(17) 157_775 76_456 ?
C2D C2D C2D 119.995(8) 142_757 182_545 ?
C2A C2D C2D 123(6) . 182_545 ?
C2B C2D C2D 37(2) 77_545 182_545 ?
C2C C2D C2D 37.8(19) 82_646 182_545 ?
C2D C2D C2D 90.005(17) 157_775 182_545 ?
C2C C2D C2D 76.4(13) 76_456 182_545 ?
C2D C2D C2D 91.4(15) 142_757 82_646 ?
C2A C2D C2D 30.2(7) . 82_646 ?
C2B C2D C2D 84(3) 77_545 82_646 ?
C2C C2D C2D 133(2) 82_646 82_646 ?
C2D C2D C2D 28.6(15) 157_775 82_646 ?
C2C C2D C2D 121(2) 76_456 82_646 ?
C2D C2D C2D 106.1(8) 182_545 82_646 ?
C2D C2D C2D 31.4(15) 142_757 31_664 ?
C2A C2D C2D 30.2(7) . 31_664 ?
C2B C2D C2D 135(4) 77_545 31_664 ?
C2C C2D C2D 111(3) 82_646 31_664 ?
C2D C2D C2D 88.6(15) 157_775 31_664 ?
C2C C2D C2D 71(2) 76_456 31_664 ?
C2D C2D C2D 125.25(3) 182_545 31_664 ?
C2D C2D C2D 60.001(7) 82_646 31_664 ?
C2D C2D C2C 127.7(12) 142_757 35_556 ?
C2A C2D C2C 74(3) . 35_556 ?
C2B C2D C2C 38(2) 77_545 35_556 ?
C2C C2D C2C 100(3) 82_646 35_556 ?
C2D C2D C2C 26.4(13) 157_775 35_556 ?
C2C C2D C2C 123(3) 76_456 35_556 ?
C2D C2D C2C 64.0(13) 182_545 35_556 ?
C2D C2D C2C 45.9(18) 82_646 35_556 ?
C2D C2D C2C 99.7(16) 31_664 35_556 ?
C2D C2D C2C 75.1(9) 142_757 77_545 ?
C2A C2D C2C 113(6) . 77_545 ?
C2B C2D C2C 84(3) 77_545 77_545 ?
C2C C2D C2C 18.1(12) 82_646 77_545 ?
C2D C2D C2C 125.5(12) 157_775 77_545 ?
C2C C2D C2C 29.8(11) 76_456 77_545 ?
C2D C2D C2C 46.6(9) 182_545 77_545 ?
C2D C2D C2C 121.9(14) 82_646 77_545 ?
C2D C2D C2C 93.0(17) 31_664 77_545 ?
C2C C2D C2C 101(2) 35_556 77_545 ?
C2D C2D C2B 14.5(19) 142_757 82_646 ?
C2A C2D C2B 61(3) . 82_646 ?
C2B C2D C2B 137(6) 77_545 82_646 ?
C2C C2D C2B 81.3(19) 82_646 82_646 ?
C2D C2D C2B 116.4(14) 157_775 82_646 ?
C2C C2D C2B 39.6(16) 76_456 82_646 ?
C2D C2D C2B 107.2(16) 182_545 82_646 ?
C2D C2D C2B 88.7(15) 82_646 82_646 ?
C2D C2D C2B 31.8(13) 31_664 82_646 ?
C2C C2D C2B 117(2) 35_556 82_646 ?
C2C C2D C2B 64.8(12) 77_545 82_646 ?
 
_refine_diff_density_max    0.372
_refine_diff_density_min   -0.447
_refine_diff_density_rms    0.069



