 
data_THF-MeOH-H2O_sII_hydrate_0p15GPa
 
_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                    17.2978(6)
_cell_length_b                    17.2978(6)
_cell_length_c                    17.2978(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5175.7(5)
_cell_formula_units_Z             23
_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     1.167          
_exptl_crystal_F_000              1932
_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             2234
_diffrn_reflns_av_unetI/netI      0.1085
_diffrn_reflns_av_R_equivalents   0.0724
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          2.353
_diffrn_reflns_theta_max          15.848
_diffrn_reflns_theta_full         14.240
_diffrn_measured_fraction_theta_max   0.974
_diffrn_measured_fraction_theta_full  0.973
_diffrn_reflns_Laue_measured_fraction_max    0.974
_diffrn_reflns_Laue_measured_fraction_full   0.973
_diffrn_reflns_point_group_measured_fraction_max   0.974
_diffrn_reflns_point_group_measured_fraction_full  0.973
_reflns_number_total              342
_reflns_number_gt                 264
_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)+(0.1231P)²+1.4782P] 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          342
_refine_ls_number_parameters      30
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0861
_refine_ls_R_factor_gt            0.0756
_refine_ls_wR_factor_ref          0.2225
_refine_ls_wR_factor_gt           0.2023
_refine_ls_goodness_of_fit_ref    1.093
_refine_ls_restrained_S_all       1.093
_refine_ls_shift/su_max           0.066
_refine_ls_shift/su_mean          0.021
 
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 0.87067(8) 0.56775(6) 0.56775(6) 0.0612(9) Uani 1.01(13) 2 d S T P . .
O2 O 0.71780(10) 0.53220(10) 0.53220(10) 0.0623(12) Uani 0.93(12) 6 d S T P . .
O3 O 0.6250 0.6250 0.6250 0.062(3) Uani 0.82(11) 24 d S T P . .
C1 C 0.5000 0.5000 0.5000 0.130 Uiso 0.62(9) 12 d S U P . .
O4 O 0.434(3) 0.434(3) 0.434(3) 0.10(4) Uiso 0.06(2) 6 d S . P . .
C2A C 1.1657(11) 0.5843(11) 0.5843(11) 0.054(8) Uiso 0.119(17) 6 d S . P . .
C2B C 1.1250 0.704(3) 0.6250 0.096(14) Uiso 0.119(17) 4 d S . P . .
C2C C 1.1838(12) 0.5914(9) 0.6586(9) 0.073(9) Uiso 0.119(17) 2 d S . P . .
C2D C 1.1622(10) 0.6192(9) 0.5596(11) 0.083(8) Uiso 0.119(17) 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 O2 2.7838(17) . ?
O1 O1 2.7863(15) 173_666 ?
O1 O1 2.7863(15) 153_666 ?
O1 O1 2.801(3) 76_456 ?
O1 C2B 3.35(5) 82_646 ?
O1 C2C 3.43(2) 27_745 ?
O1 C2D 3.462(19) 6_566 ?
O1 C2D 3.462(19) 119_677 ?
O1 C2D 3.48(2) 61_445 ?
O1 C2D 3.48(2) 178_565 ?
O1 C2C 3.657(15) 127_646 ?
O1 C2C 3.657(15) 131_754 ?
O2 O4 2.76(2) 171_566 ?
O2 O4 2.76(2) 122_656 ?
O2 O4 2.75(2) 97_666 ?
O2 O3 2.780(3) . ?
O2 O1 2.7838(17) 34_645 ?
O2 O1 2.7838(17) 55_564 ?
O2 C2A 3.49(3) 97_766 ?
O2 C2D 3.70(2) 46_553 ?
O2 C2D 3.70(2) 127_646 ?
O2 C2D 3.70(2) 19_766 ?
O2 C2D 3.70(2) 97_766 ?
O3 O4 1.77(8) 97_666 ?
O3 O4 1.77(8) 122_656 ?
O3 O4 1.77(8) 148_665 ?
O3 O4 1.77(8) 171_566 ?
O3 O2 2.780(3) 76_456 ?
O3 O2 2.780(3) 27_645 ?
O3 O2 2.780(3) 50_564 ?
O3 C1 3.74508(11) . ?
O3 C1 3.74508(12) 50_564 ?
O3 C1 3.74508(12) 76_456 ?
O3 C1 3.74508(12) 27_645 ?
C1 O4 1.97(8) 97_666 ?
C1 O4 1.97(8) . ?
C1 O3 3.74509(12) 97_666 ?
C1 O2 3.8489(12) 123_565 ?
C1 O2 3.8489(12) 27_645 ?
C1 O2 3.8489(12) 97_666 ?
C1 O2 3.8489(12) 146_556 ?
C1 O2 3.8489(12) 50_564 ?
C1 O1 3.9583(10) 146_556 ?
C1 O1 3.9583(10) 151_556 ?
O4 O3 1.77(8) 97_666 ?
O4 O2 2.76(2) 123_565 ?
O4 O2 2.75(2) 97_666 ?
O4 O2 2.76(2) 146_556 ?
O4 O4 2.90(13) 52_455 ?
O4 O4 2.89(13) 75_545 ?
O4 O4 2.89(13) 26_554 ?
O4 O1 3.806(15) 146_556 ?
O4 O1 3.806(15) 123_565 ?
O4 O1 3.803(15) 179_655 ?
O4 O1 3.801(15) 130_565 ?
C2A C2D 0.743(17) 31_664 ?
C2A C2D 0.743(17) 142_757 ?
C2A C2D 0.742(17) 157_775 ?
C2A C2D 0.742(17) 82_646 ?
C2A C2D 0.742(17) 115 ?
C2A C2D 0.742(17) . ?
C2A C2B 1.19(3) 57_554 ?
C2A C2B 1.19(3) 6_566 ?
C2A C2B 1.19(3) 50_664 ?
C2A C2C 1.33(2) . ?
C2A C2C 1.33(2) 76_456 ?
C2A C2C 1.33(2) 35_556 ?
C2B C2D 0.69(2) 137_865 ?
C2B C2D 0.69(2) 35_556 ?
C2B C2D 0.69(2) 162_576 ?
C2B C2D 0.69(2) 12_664 ?
C2B C2C 0.89(3) 56_645 ?
C2B C2C 0.89(3) 77_545 ?
C2B C2A 1.19(3) 50_664 ?
C2B C2A 1.19(3) 76_456 ?
C2B C2D 1.34(3) 182_545 ?
C2B C2D 1.34(3) 77_545 ?
C2B C2D 1.34(3) 111_757 ?
C2B C2D 1.34(3) 56_645 ?
C2C C2C 0.62(4) 6_566 ?
C2C C2C 0.62(4) 12_664 ?
C2C C2D 0.694(17) 189_765 ?
C2C C2D 0.694(17) 31_664 ?
C2C C2B 0.89(3) 57_554 ?
C2C C2D 0.953(17) 115 ?
C2C C2D 0.952(17) 76_456 ?
C2C C2D 1.25(3) 57_554 ?
C2C C2D 1.25(3) 136_676 ?
C2C C2D 1.32(3) 56_645 ?
C2C C2D 1.32(3) 142_757 ?
C2D C2D 0.69(3) 142_757 ?
C2D C2B 0.69(2) 6_566 ?
C2D C2C 0.694(17) 82_646 ?
C2D C2D 0.77(3) 157_775 ?
C2D C2C 0.952(17) 76_456 ?
C2D C2D 1.05(4) 182_545 ?
C2D C2C 1.25(3) 77_545 ?
C2D C2D 1.26(3) 31_664 ?
C2D C2D 1.26(3) 82_646 ?
C2D C2D 1.30(4) 50_664 ?
C2D C2C 1.32(3) 35_556 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 O1 O1 105.17(7) . 173_666 ?
O2 O1 O1 105.17(7) . 153_666 ?
O1 O1 O1 119.807(9) 173_666 153_666 ?
O2 O1 O1 108.20(7) . 76_456 ?
O1 O1 O1 108.94(5) 173_666 76_456 ?
O1 O1 O1 108.94(5) 153_666 76_456 ?
O2 O1 C2B 173.5(4) . 82_646 ?
O1 O1 C2B 77.8(2) 173_666 82_646 ?
O1 O1 C2B 77.8(2) 153_666 82_646 ?
O1 O1 C2B 65.3(4) 76_456 82_646 ?
O2 O1 C2C 171.5(4) . 27_745 ?
O1 O1 C2C 71.20(16) 173_666 27_745 ?
O1 O1 C2C 71.22(16) 153_666 27_745 ?
O1 O1 C2C 80.3(4) 76_456 27_745 ?
C2B O1 C2C 15.0(5) 82_646 27_745 ?
O2 O1 C2D 171.2(3) . 6_566 ?
O1 O1 C2D 82.3(3) 173_666 6_566 ?
O1 O1 C2D 66.6(3) 153_666 6_566 ?
O1 O1 C2D 72.9(3) 76_456 6_566 ?
C2B O1 C2D 11.5(3) 82_646 6_566 ?
C2C O1 C2D 11.6(3) 27_745 6_566 ?
O2 O1 C2D 171.2(3) . 119_677 ?
O1 O1 C2D 66.6(3) 173_666 119_677 ?
O1 O1 C2D 82.3(3) 153_666 119_677 ?
O1 O1 C2D 72.9(3) 76_456 119_677 ?
C2B O1 C2D 11.5(3) 82_646 119_677 ?
C2C O1 C2D 11.5(3) 27_745 119_677 ?
C2D O1 C2D 17.5(6) 6_566 119_677 ?
O2 O1 C2D 71.5(3) . 61_445 ?
O1 O1 C2D 76.4(3) 173_666 61_445 ?
O1 O1 C2D 66.1(3) 153_666 61_445 ?
O1 O1 C2D 174.3(3) 76_456 61_445 ?
C2B O1 C2D 115.0(5) 82_646 61_445 ?
C2C O1 C2D 100.1(5) 27_745 61_445 ?
C2D O1 C2D 106.5(4) 6_566 61_445 ?
C2D O1 C2D 108.3(5) 119_677 61_445 ?
O2 O1 C2D 71.5(3) . 178_565 ?
O1 O1 C2D 66.1(3) 173_666 178_565 ?
O1 O1 C2D 76.4(3) 153_666 178_565 ?
O1 O1 C2D 174.3(3) 76_456 178_565 ?
C2B O1 C2D 115.0(5) 82_646 178_565 ?
C2C O1 C2D 100.1(5) 27_745 178_565 ?
C2D O1 C2D 108.3(5) 6_566 178_565 ?
C2D O1 C2D 106.5(4) 119_677 178_565 ?
C2D O1 C2D 11.4(5) 61_445 178_565 ?
O2 O1 C2C 82.2(3) . 127_646 ?
O1 O1 C2C 62.6(3) 173_666 127_646 ?
O1 O1 C2C 71.7(3) 153_666 127_646 ?
O1 O1 C2C 168.6(2) 76_456 127_646 ?
C2B O1 C2C 104.3(5) 82_646 127_646 ?
C2C O1 C2C 89.3(6) 27_745 127_646 ?
C2D O1 C2C 97.5(4) 6_566 127_646 ?
C2D O1 C2C 96.0(4) 119_677 127_646 ?
C2D O1 C2C 15.1(3) 61_445 127_646 ?
C2D O1 C2C 10.8(3) 178_565 127_646 ?
O2 O1 C2C 82.2(3) . 131_754 ?
O1 O1 C2C 71.7(3) 173_666 131_754 ?
O1 O1 C2C 62.6(3) 153_666 131_754 ?
O1 O1 C2C 168.6(2) 76_456 131_754 ?
C2B O1 C2C 104.3(5) 82_646 131_754 ?
C2C O1 C2C 89.3(6) 27_745 131_754 ?
C2D O1 C2C 96.1(4) 6_566 131_754 ?
C2D O1 C2C 97.5(4) 119_677 131_754 ?
C2D O1 C2C 10.8(3) 61_445 131_754 ?
C2D O1 C2C 15.1(3) 178_565 131_754 ?
C2C O1 C2C 9.7(6) 127_646 131_754 ?
O4 O2 O4 63(3) 171_566 122_656 ?
O4 O2 O4 63(3) 171_566 97_666 ?
O4 O2 O4 63(3) 122_656 97_666 ?
O4 O2 O3 37.3(16) 171_566 . ?
O4 O2 O3 37.3(16) 122_656 . ?
O4 O2 O3 37.3(16) 97_666 . ?
O4 O2 O1 144.4(16) 171_566 34_645 ?
O4 O2 O1 86.7(9) 122_656 34_645 ?
O4 O2 O1 86.7(9) 97_666 34_645 ?
O3 O2 O1 107.06(7) . 34_645 ?
O4 O2 O1 86.7(9) 171_566 55_564 ?
O4 O2 O1 144.4(16) 122_656 55_564 ?
O4 O2 O1 86.7(9) 97_666 55_564 ?
O3 O2 O1 107.06(7) . 55_564 ?
O1 O2 O1 111.77(6) 34_645 55_564 ?
O4 O2 O1 86.8(9) 171_566 . ?
O4 O2 O1 86.8(9) 122_656 . ?
O4 O2 O1 144.4(16) 97_666 . ?
O3 O2 O1 107.06(7) . . ?
O1 O2 O1 111.77(6) 34_645 . ?
O1 O2 O1 111.77(6) 55_564 . ?
O4 O2 C2A 142.7(16) 171_566 97_766 ?
O4 O2 C2A 142.7(16) 122_656 97_766 ?
O4 O2 C2A 142.7(16) 97_666 97_766 ?
O3 O2 C2A 180.0(2) . 97_766 ?
O1 O2 C2A 72.94(7) 34_645 97_766 ?
O1 O2 C2A 72.94(7) 55_564 97_766 ?
O1 O2 C2A 72.94(7) . 97_766 ?
O4 O2 C2D 140.9(16) 171_566 46_553 ?
O4 O2 C2D 152.2(16) 122_656 46_553 ?
O4 O2 C2D 132.7(16) 97_666 46_553 ?
O3 O2 C2D 168.6(3) . 46_553 ?
O1 O2 C2D 73.6(3) 34_645 46_553 ?
O1 O2 C2D 63.0(3) 55_564 46_553 ?
O1 O2 C2D 82.7(3) . 46_553 ?
C2A O2 C2D 11.4(3) 97_766 46_553 ?
O4 O2 C2D 152.2(16) 171_566 127_646 ?
O4 O2 C2D 140.9(16) 122_656 127_646 ?
O4 O2 C2D 132.7(16) 97_666 127_646 ?
O3 O2 C2D 168.6(3) . 127_646 ?
O1 O2 C2D 63.0(3) 34_645 127_646 ?
O1 O2 C2D 73.6(3) 55_564 127_646 ?
O1 O2 C2D 82.7(3) . 127_646 ?
C2A O2 C2D 11.4(3) 97_766 127_646 ?
C2D O2 C2D 11.9(5) 46_553 127_646 ?
O4 O2 C2D 152.3(16) 171_566 19_766 ?
O4 O2 C2D 132.7(16) 122_656 19_766 ?
O4 O2 C2D 140.9(16) 97_666 19_766 ?
O3 O2 C2D 168.6(3) . 19_766 ?
O1 O2 C2D 63.0(3) 34_645 19_766 ?
O1 O2 C2D 82.7(3) 55_564 19_766 ?
O1 O2 C2D 73.6(3) . 19_766 ?
C2A O2 C2D 11.4(3) 97_766 19_766 ?
C2D O2 C2D 19.7(5) 46_553 19_766 ?
C2D O2 C2D 10.7(5) 127_646 19_766 ?
O4 O2 C2D 132.7(16) 171_566 97_766 ?
O4 O2 C2D 152.3(16) 122_656 97_766 ?
O4 O2 C2D 140.9(16) 97_666 97_766 ?
O3 O2 C2D 168.6(3) . 97_766 ?
O1 O2 C2D 82.7(3) 34_645 97_766 ?
O1 O2 C2D 63.0(3) 55_564 97_766 ?
O1 O2 C2D 73.6(3) . 97_766 ?
C2A O2 C2D 11.4(3) 97_766 97_766 ?
C2D O2 C2D 10.7(5) 46_553 97_766 ?
C2D O2 C2D 19.7(5) 127_646 97_766 ?
C2D O2 C2D 22.7(6) 19_766 97_766 ?
O4 O3 O4 109.390(12) 97_666 122_656 ?
O4 O3 O4 109.634(3) 97_666 148_665 ?
O4 O3 O4 109.390(11) 122_656 148_665 ?
O4 O3 O4 109.390(6) 97_666 171_566 ?
O4 O3 O4 109.634(15) 122_656 171_566 ?
O4 O3 O4 109.390(8) 148_665 171_566 ?
O4 O3 O2 70.448(5) 97_666 . ?
O4 O3 O2 70.569(1) 122_656 . ?
O4 O3 O2 179.9(7) 148_665 . ?
O4 O3 O2 70.569(1) 171_566 . ?
O4 O3 O2 179.9(7) 97_666 76_456 ?
O4 O3 O2 70.569(1) 122_656 76_456 ?
O4 O3 O2 70.448(2) 148_665 76_456 ?
O4 O3 O2 70.569(3) 171_566 76_456 ?
O2 O3 O2 109.5 . 76_456 ?
O4 O3 O2 70.569(9) 97_666 27_645 ?
O4 O3 O2 179.9(7) 122_656 27_645 ?
O4 O3 O2 70.569(12) 148_665 27_645 ?
O4 O3 O2 70.448(7) 171_566 27_645 ?
O2 O3 O2 109.5 . 27_645 ?
O2 O3 O2 109.5 76_456 27_645 ?
O4 O3 O2 70.569(3) 97_666 50_564 ?
O4 O3 O2 70.448(4) 122_656 50_564 ?
O4 O3 O2 70.569(5) 148_665 50_564 ?
O4 O3 O2 179.9(7) 171_566 50_564 ?
O2 O3 O2 109.5 . 50_564 ?
O2 O3 O2 109.471(1) 76_456 50_564 ?
O2 O3 O2 109.5 27_645 50_564 ?
O4 O3 C1 0.1(7) 97_666 . ?
O4 O3 C1 109.431(1) 122_656 . ?
O4 O3 C1 109.553(3) 148_665 . ?
O4 O3 C1 109.431(3) 171_566 . ?
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 109.431(10) 97_666 50_564 ?
O4 O3 C1 0.1(7) 122_656 50_564 ?
O4 O3 C1 109.431(12) 148_665 50_564 ?
O4 O3 C1 109.553(7) 171_566 50_564 ?
O2 O3 C1 70.5 . 50_564 ?
O2 O3 C1 70.529(1) 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 109.471(1) . 50_564 ?
O4 O3 C1 109.553(5) 97_666 76_456 ?
O4 O3 C1 109.430(1) 122_656 76_456 ?
O4 O3 C1 0.1(7) 148_665 76_456 ?
O4 O3 C1 109.431(1) 171_566 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 ?
C1 O3 C1 109.5 50_564 76_456 ?
O4 O3 C1 109.431(4) 97_666 27_645 ?
O4 O3 C1 109.553(4) 122_656 27_645 ?
O4 O3 C1 109.430(5) 148_665 27_645 ?
O4 O3 C1 0.1(7) 171_566 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 50_564 27_645 ?
C1 O3 C1 109.5 76_456 27_645 ?
O4 C1 O4 180(2) 97_666 . ?
O4 C1 O3 179.9(6) 97_666 97_666 ?
O4 C1 O3 0.1(6) . 97_666 ?
O4 C1 O3 0.1(6) 97_666 . ?
O4 C1 O3 179.9(6) . . ?
O3 C1 O3 180.0 97_666 . ?
O4 C1 O2 42.85(4) 97_666 . ?
O4 C1 O2 137.15(4) . . ?
O3 C1 O2 137.08(4) 97_666 . ?
O3 C1 O2 42.92(4) . . ?
O4 C1 O2 137.04(4) 97_666 123_565 ?
O4 C1 O2 42.96(4) . 123_565 ?
O3 C1 O2 42.92(4) 97_666 123_565 ?
O3 C1 O2 137.08(4) . 123_565 ?
O2 C1 O2 107.72(6) . 123_565 ?
O4 C1 O2 42.96(4) 97_666 27_645 ?
O4 C1 O2 137.04(4) . 27_645 ?
O3 C1 O2 137.08(4) 97_666 27_645 ?
O3 C1 O2 42.92(4) . 27_645 ?
O2 C1 O2 72.28(6) . 27_645 ?
O2 C1 O2 180.0 123_565 27_645 ?
O4 C1 O2 137.15(4) 97_666 97_666 ?
O4 C1 O2 42.85(4) . 97_666 ?
O3 C1 O2 42.92(4) 97_666 97_666 ?
O3 C1 O2 137.08(4) . 97_666 ?
O2 C1 O2 180.0 . 97_666 ?
O2 C1 O2 72.29(6) 123_565 97_666 ?
O2 C1 O2 107.71(6) 27_645 97_666 ?
O4 C1 O2 137.04(4) 97_666 146_556 ?
O4 C1 O2 42.96(4) . 146_556 ?
O3 C1 O2 42.92(4) 97_666 146_556 ?
O3 C1 O2 137.08(4) . 146_556 ?
O2 C1 O2 107.72(6) . 146_556 ?
O2 C1 O2 72.29(6) 123_565 146_556 ?
O2 C1 O2 107.71(6) 27_645 146_556 ?
O2 C1 O2 72.29(6) 97_666 146_556 ?
O4 C1 O2 42.96(4) 97_666 50_564 ?
O4 C1 O2 137.04(4) . 50_564 ?
O3 C1 O2 137.08(4) 97_666 50_564 ?
O3 C1 O2 42.92(4) . 50_564 ?
O2 C1 O2 72.28(6) . 50_564 ?
O2 C1 O2 107.71(6) 123_565 50_564 ?
O2 C1 O2 72.29(6) 27_645 50_564 ?
O2 C1 O2 107.71(6) 97_666 50_564 ?
O2 C1 O2 180.00(5) 146_556 50_564 ?
O4 C1 O1 108.977(19) 97_666 146_556 ?
O4 C1 O1 71.023(17) . 146_556 ?
O3 C1 O1 70.956(17) 97_666 146_556 ?
O3 C1 O1 109.044(17) . 146_556 ?
O2 C1 O1 69.02(4) . 146_556 ?
O2 C1 O1 70.806(18) 123_565 146_556 ?
O2 C1 O1 109.194(18) 27_645 146_556 ?
O2 C1 O1 110.98(4) 97_666 146_556 ?
O2 C1 O1 41.75(3) 146_556 146_556 ?
O2 C1 O1 138.25(3) 50_564 146_556 ?
O4 C1 O1 109.102(17) 97_666 151_556 ?
O4 C1 O1 70.898(17) . 151_556 ?
O3 C1 O1 70.956(17) 97_666 151_556 ?
O3 C1 O1 109.044(17) . 151_556 ?
O2 C1 O1 138.25(3) . 151_556 ?
O2 C1 O1 70.806(18) 123_565 151_556 ?
O2 C1 O1 109.194(18) 27_645 151_556 ?
O2 C1 O1 41.75(3) 97_666 151_556 ?
O2 C1 O1 110.98(4) 146_556 151_556 ?
O2 C1 O1 69.02(4) 50_564 151_556 ?
O1 C1 O1 138.79(3) 146_556 151_556 ?
O3 O4 C1 179.8(13) 97_666 . ?
O3 O4 O2 72.1(16) 97_666 123_565 ?
C1 O4 O2 107.8(16) . 123_565 ?
O3 O4 O2 72.2(16) 97_666 97_666 ?
C1 O4 O2 107.9(16) . 97_666 ?
O2 O4 O2 111.1(15) 123_565 97_666 ?
O3 O4 O2 72.1(16) 97_666 146_556 ?
C1 O4 O2 107.8(16) . 146_556 ?
O2 O4 O2 111.0(15) 123_565 146_556 ?
O2 O4 O2 111.1(15) 97_666 146_556 ?
O3 O4 O4 35.183(2) 97_666 52_455 ?
C1 O4 O4 144.662(3) . 52_455 ?
O2 O4 O4 58.3(13) 123_565 52_455 ?
O2 O4 O4 107.4(16) 97_666 52_455 ?
O2 O4 O4 58.3(13) 146_556 52_455 ?
O3 O4 O4 35.305(5) 97_666 75_545 ?
C1 O4 O4 144.772(7) . 75_545 ?
O2 O4 O4 58.3(13) 123_565 75_545 ?
O2 O4 O4 58.4(13) 97_666 75_545 ?
O2 O4 O4 107.4(16) 146_556 75_545 ?
O4 O4 O4 59.950(3) 52_455 75_545 ?
O3 O4 O4 35.305(7) 97_666 26_554 ?
C1 O4 O4 144.772(8) . 26_554 ?
O2 O4 O4 107.4(16) 123_565 26_554 ?
O2 O4 O4 58.4(13) 97_666 26_554 ?
O2 O4 O4 58.3(13) 146_556 26_554 ?
O4 O4 O4 59.950(5) 52_455 26_554 ?
O4 O4 O4 60.100(2) 75_545 26_554 ?
O3 O4 O1 100.3(12) 97_666 146_556 ?
C1 O4 O1 79.6(12) . 146_556 ?
O2 O4 O1 85.60(5) 123_565 146_556 ?
O2 O4 O1 157.4(9) 97_666 146_556 ?
O2 O4 O1 46.91(18) 146_556 146_556 ?
O4 O4 O1 67.6(12) 52_455 146_556 ?
O4 O4 O1 126.4(11) 75_545 146_556 ?
O4 O4 O1 103.0(10) 26_554 146_556 ?
O3 O4 O1 100.3(12) 97_666 123_565 ?
C1 O4 O1 79.6(12) . 123_565 ?
O2 O4 O1 46.91(18) 123_565 123_565 ?
O2 O4 O1 157.4(9) 97_666 123_565 ?
O2 O4 O1 85.60(5) 146_556 123_565 ?
O4 O4 O1 67.6(12) 52_455 123_565 ?
O4 O4 O1 103.0(10) 75_545 123_565 ?
O4 O4 O1 126.4(11) 26_554 123_565 ?
O1 O4 O1 43.18(18) 146_556 123_565 ?
O3 O4 O1 100.3(12) 97_666 179_655 ?
C1 O4 O1 79.7(12) . 179_655 ?
O2 O4 O1 157.3(9) 123_565 179_655 ?
O2 O4 O1 85.70(5) 97_666 179_655 ?
O2 O4 O1 46.95(18) 146_556 179_655 ?
O4 O4 O1 103.0(10) 52_455 179_655 ?
O4 O4 O1 126.5(11) 75_545 179_655 ?
O4 O4 O1 67.6(12) 26_554 179_655 ?
O1 O4 O1 74.6(3) 146_556 179_655 ?
O1 O4 O1 116.8(7) 123_565 179_655 ?
O3 O4 O1 100.4(12) 97_666 130_565 ?
C1 O4 O1 79.7(12) . 130_565 ?
O2 O4 O1 157.5(9) 123_565 130_565 ?
O2 O4 O1 46.98(18) 97_666 130_565 ?
O2 O4 O1 85.68(5) 146_556 130_565 ?
O4 O4 O1 126.4(11) 52_455 130_565 ?
O4 O4 O1 103.2(10) 75_545 130_565 ?
O4 O4 O1 67.7(12) 26_554 130_565 ?
O1 O4 O1 116.8(7) 146_556 130_565 ?
O1 O4 O1 153.9(19) 123_565 130_565 ?
O1 O4 O1 43.22(18) 179_655 130_565 ?
C2D C2A C2D 62(3) 31_664 142_757 ?
C2D C2A C2D 158(7) 31_664 157_775 ?
C2D C2A C2D 117(2) 142_757 157_775 ?
C2D C2A C2D 117(2) 31_664 82_646 ?
C2D C2A C2D 158(7) 142_757 82_646 ?
C2D C2A C2D 55(2) 157_775 82_646 ?
C2D C2A C2D 55(2) 31_664 115 ?
C2D C2A C2D 117(2) 142_757 115 ?
C2D C2A C2D 117(2) 157_775 115 ?
C2D C2A C2D 62(3) 82_646 115 ?
C2D C2A C2D 117(2) 31_664 . ?
C2D C2A C2D 55(2) 142_757 . ?
C2D C2A C2D 62(3) 157_775 . ?
C2D C2A C2D 117(2) 82_646 . ?
C2D C2A C2D 158(7) 115 . ?
C2D C2A C2B 32.3(18) 31_664 57_554 ?
C2D C2A C2B 32.3(18) 142_757 57_554 ?
C2D C2A C2B 138(4) 157_775 57_554 ?
C2D C2A C2B 138(4) 82_646 57_554 ?
C2D C2A C2B 84.4(17) 115 57_554 ?
C2D C2A C2B 84.4(17) . 57_554 ?
C2D C2A C2B 138(4) 31_664 6_566 ?
C2D C2A C2B 84.5(17) 142_757 6_566 ?
C2D C2A C2B 32.3(18) 157_775 6_566 ?
C2D C2A C2B 84.5(17) 82_646 6_566 ?
C2D C2A C2B 138(4) 115 6_566 ?
C2D C2A C2B 32.3(18) . 6_566 ?
C2B C2A C2B 107(3) 57_554 6_566 ?
C2D C2A C2B 84.5(17) 31_664 50_664 ?
C2D C2A C2B 138(4) 142_757 50_664 ?
C2D C2A C2B 84.5(17) 157_775 50_664 ?
C2D C2A C2B 32.3(18) 82_646 50_664 ?
C2D C2A C2B 32.3(18) 115 50_664 ?
C2D C2A C2B 138(4) . 50_664 ?
C2B C2A C2B 107(3) 57_554 50_664 ?
C2B C2A C2B 107(3) 6_566 50_664 ?
C2D C2A C2C 21(2) 31_664 . ?
C2D C2A C2C 73(2) 142_757 . ?
C2D C2A C2C 138(4) 157_775 . ?
C2D C2A C2C 100(3) 82_646 . ?
C2D C2A C2C 44.3(19) 115 . ?
C2D C2A C2C 120(3) . . ?
C2B C2A C2C 40.9(12) 57_554 . ?
C2B C2A C2C 128(3) 6_566 . ?
C2B C2A C2C 67.6(14) 50_664 . ?
C2D C2A C2C 73(2) 31_664 76_456 ?
C2D C2A C2C 21(2) 142_757 76_456 ?
C2D C2A C2C 100(3) 157_775 76_456 ?
C2D C2A C2C 138(4) 82_646 76_456 ?
C2D C2A C2C 120(3) 115 76_456 ?
C2D C2A C2C 44.3(19) . 76_456 ?
C2B C2A C2C 40.9(12) 57_554 76_456 ?
C2B C2A C2C 67.6(14) 6_566 76_456 ?
C2B C2A C2C 128(3) 50_664 76_456 ?
C2C C2A C2C 76.4(19) . 76_456 ?
C2D C2A C2C 138(4) 31_664 35_556 ?
C2D C2A C2C 120(3) 142_757 35_556 ?
C2D C2A C2C 21(2) 157_775 35_556 ?
C2D C2A C2C 44.3(19) 82_646 35_556 ?
C2D C2A C2C 100(3) 115 35_556 ?
C2D C2A C2C 73(2) . 35_556 ?
C2B C2A C2C 128(3) 57_554 35_556 ?
C2B C2A C2C 40.9(12) 6_566 35_556 ?
C2B C2A C2C 67.6(14) 50_664 35_556 ?
C2C C2A C2C 117(3) . 35_556 ?
C2C C2A C2C 99.2(17) 76_456 35_556 ?
C2D C2B C2D 68(4) 137_865 35_556 ?
C2D C2B C2D 141(10) 137_865 162_576 ?
C2D C2B C2D 99(5) 35_556 162_576 ?
C2D C2B C2D 99(5) 137_865 12_664 ?
C2D C2B C2D 141(10) 35_556 12_664 ?
C2D C2B C2D 68(4) 162_576 12_664 ?
C2D C2B C2C 50(2) 137_865 56_645 ?
C2D C2B C2C 113(5) 35_556 56_645 ?
C2D C2B C2C 113(5) 162_576 56_645 ?
C2D C2B C2C 50(2) 12_664 56_645 ?
C2D C2B C2C 113(5) 137_865 77_545 ?
C2D C2B C2C 50(2) 35_556 77_545 ?
C2D C2B C2C 50(2) 162_576 77_545 ?
C2D C2B C2C 113(5) 12_664 77_545 ?
C2C C2B C2C 135(7) 56_645 77_545 ?
C2D C2B C2A 35(3) 137_865 50_664 ?
C2D C2B C2A 35(3) 35_556 50_664 ?
C2D C2B C2A 117(6) 162_576 50_664 ?
C2D C2B C2A 117(6) 12_664 50_664 ?
C2C C2B C2A 78(2) 56_645 50_664 ?
C2C C2B C2A 78(2) 77_545 50_664 ?
C2D C2B C2A 117(6) 137_865 76_456 ?
C2D C2B C2A 117(6) 35_556 76_456 ?
C2D C2B C2A 35(3) 162_576 76_456 ?
C2D C2B C2A 35(3) 12_664 76_456 ?
C2C C2B C2A 78(2) 56_645 76_456 ?
C2C C2B C2A 78(2) 77_545 76_456 ?
C2A C2B C2A 113(5) 50_664 76_456 ?
C2D C2B C2D 68(3) 137_865 182_545 ?
C2D C2B C2D 13(3) 35_556 182_545 ?
C2D C2B C2D 91(4) 162_576 182_545 ?
C2D C2B C2D 128(8) 12_664 182_545 ?
C2C C2B C2D 107(4) 56_645 182_545 ?
C2C C2B C2D 45.1(16) 77_545 182_545 ?
C2A C2B C2D 33.4(11) 50_664 182_545 ?
C2A C2B C2D 104(4) 76_456 182_545 ?
C2D C2B C2D 13(3) 137_865 77_545 ?
C2D C2B C2D 68(3) 35_556 77_545 ?
C2D C2B C2D 128(8) 162_576 77_545 ?
C2D C2B C2D 91(4) 12_664 77_545 ?
C2C C2B C2D 45.0(16) 56_645 77_545 ?
C2C C2B C2D 107(4) 77_545 77_545 ?
C2A C2B C2D 33.4(11) 50_664 77_545 ?
C2A C2B C2D 104(4) 76_456 77_545 ?
C2D C2B C2D 66(2) 182_545 77_545 ?
C2D C2B C2D 91(4) 137_865 111_757 ?
C2D C2B C2D 128(8) 35_556 111_757 ?
C2D C2B C2D 68(3) 162_576 111_757 ?
C2D C2B C2D 13(3) 12_664 111_757 ?
C2C C2B C2D 45.1(16) 56_645 111_757 ?
C2C C2B C2D 107(4) 77_545 111_757 ?
C2A C2B C2D 104(4) 50_664 111_757 ?
C2A C2B C2D 33.4(11) 76_456 111_757 ?
C2D C2B C2D 115(5) 182_545 111_757 ?
C2D C2B C2D 81(3) 77_545 111_757 ?
C2D C2B C2D 128(8) 137_865 56_645 ?
C2D C2B C2D 91(4) 35_556 56_645 ?
C2D C2B C2D 13(3) 162_576 56_645 ?
C2D C2B C2D 68(3) 12_664 56_645 ?
C2C C2B C2D 107(4) 56_645 56_645 ?
C2C C2B C2D 45.0(16) 77_545 56_645 ?
C2A C2B C2D 104(4) 50_664 56_645 ?
C2A C2B C2D 33.4(11) 76_456 56_645 ?
C2D C2B C2D 81(3) 182_545 56_645 ?
C2D C2B C2D 115(5) 77_545 56_645 ?
C2D C2B C2D 66(2) 111_757 56_645 ?
C2C C2C C2C 59.994(16) 6_566 12_664 ?
C2C C2C C2D 144(2) 6_566 189_765 ?
C2C C2C C2D 93(2) 12_664 189_765 ?
C2C C2C C2D 93(2) 6_566 31_664 ?
C2C C2C C2D 144(2) 12_664 31_664 ?
C2D C2C C2D 99(4) 189_765 31_664 ?
C2C C2C C2B 137(2) 6_566 57_554 ?
C2C C2C C2B 137(2) 12_664 57_554 ?
C2D C2C C2B 50(2) 189_765 57_554 ?
C2D C2C C2B 50(2) 31_664 57_554 ?
C2C C2C C2D 46.7(13) 6_566 115 ?
C2C C2C C2D 103.2(14) 12_664 115 ?
C2D C2C C2D 134(4) 189_765 115 ?
C2D C2C C2D 46(2) 31_664 115 ?
C2B C2C C2D 93.5(19) 57_554 115 ?
C2C C2C C2D 103.3(14) 6_566 76_456 ?
C2C C2C C2D 46.8(13) 12_664 76_456 ?
C2D C2C C2D 46(2) 189_765 76_456 ?
C2D C2C C2D 134(4) 31_664 76_456 ?
C2B C2C C2D 93.5(19) 57_554 76_456 ?
C2D C2C C2D 132(3) 115 76_456 ?
C2C C2C C2D 19.0(10) 6_566 57_554 ?
C2C C2C C2D 47.9(10) 12_664 57_554 ?
C2D C2C C2D 125(3) 189_765 57_554 ?
C2D C2C C2D 99(2) 31_664 57_554 ?
C2B C2C C2D 132(3) 57_554 57_554 ?
C2D C2C C2D 55.2(18) 115 57_554 ?
C2D C2C C2D 86.3(17) 76_456 57_554 ?
C2C C2C C2D 48.0(10) 6_566 136_676 ?
C2C C2C C2D 19.0(10) 12_664 136_676 ?
C2D C2C C2D 99(2) 189_765 136_676 ?
C2D C2C C2D 125(3) 31_664 136_676 ?
C2B C2C C2D 132(3) 57_554 136_676 ?
C2D C2C C2D 86.3(17) 115 136_676 ?
C2D C2C C2D 55.2(18) 76_456 136_676 ?
C2D C2C C2D 32.1(18) 57_554 136_676 ?
C2C C2C C2D 135.8(12) 6_566 56_645 ?
C2C C2C C2D 108.6(11) 12_664 56_645 ?
C2D C2C C2D 26.8(17) 189_765 56_645 ?
C2D C2C C2D 73(3) 31_664 56_645 ?
C2B C2C C2D 29(2) 57_554 56_645 ?
C2D C2C C2D 108(2) 115 56_645 ?
C2D C2C C2D 65.2(17) 76_456 56_645 ?
C2D C2C C2D 120(2) 57_554 56_645 ?
C2D C2C C2D 106.5(18) 136_676 56_645 ?
C2C C2C C2D 108.5(11) 6_566 142_757 ?
C2C C2C C2D 135.8(12) 12_664 142_757 ?
C2D C2C C2D 73(3) 189_765 142_757 ?
C2D C2C C2D 26.8(17) 31_664 142_757 ?
C2B C2C C2D 29(2) 57_554 142_757 ?
C2D C2C C2D 65.1(17) 115 142_757 ?
C2D C2C C2D 108(2) 76_456 142_757 ?
C2D C2C C2D 106.5(18) 57_554 142_757 ?
C2D C2C C2D 120(2) 136_676 142_757 ?
C2D C2C C2D 47(2) 56_645 142_757 ?
C2C C2C C2A 76.5(9) 6_566 . ?
C2C C2C C2A 121.1(12) 12_664 . ?
C2D C2C C2A 103(3) 189_765 . ?
C2D C2C C2A 23(2) 31_664 . ?
C2B C2C C2A 61(2) 57_554 . ?
C2D C2C C2A 33.0(12) 115 . ?
C2D C2C C2A 122(2) 76_456 . ?
C2D C2C C2A 78.3(11) 57_554 . ?
C2D C2C C2A 102.2(17) 136_676 . ?
C2D C2C C2A 75.8(16) 56_645 . ?
C2D C2C C2A 32.5(7) 142_757 . ?
C2D C2D C2B 153(5) 142_757 6_566 ?
C2D C2D C2C 87(2) 142_757 82_646 ?
C2B C2D C2C 80(3) 6_566 82_646 ?
C2D C2D C2A 62.4(12) 142_757 . ?
C2B C2D C2A 113(4) 6_566 . ?
C2C C2D C2A 136(5) 82_646 . ?
C2D C2D C2D 119.989(9) 142_757 157_775 ?
C2B C2D C2D 56.2(18) 6_566 157_775 ?
C2C C2D C2D 129(2) 82_646 157_775 ?
C2A C2D C2D 58.8(13) . 157_775 ?
C2D C2D C2C 46.7(13) 142_757 76_456 ?
C2B C2D C2C 117(3) 6_566 76_456 ?
C2C C2D C2C 40(3) 82_646 76_456 ?
C2A C2D C2C 103(3) . 76_456 ?
C2D C2D C2C 141.6(18) 157_775 76_456 ?
C2D C2D C2D 120.001(7) 142_757 182_545 ?
C2B C2D C2D 40(2) 6_566 182_545 ?
C2C C2D C2D 41(2) 82_646 182_545 ?
C2A C2D C2D 129(3) . 182_545 ?
C2D C2D C2D 89.995(16) 157_775 182_545 ?
C2C C2D C2D 76.8(14) 76_456 182_545 ?
C2D C2D C2C 74.0(9) 142_757 77_545 ?
C2B C2D C2C 88(3) 6_566 77_545 ?
C2C C2D C2C 16.9(16) 82_646 77_545 ?
C2A C2D C2C 119(3) . 77_545 ?
C2D C2D C2C 126.7(13) 157_775 77_545 ?
C2C C2D C2C 28.8(15) 76_456 77_545 ?
C2D C2D C2C 48.0(10) 182_545 77_545 ?
C2D C2D C2D 31.8(12) 142_757 31_664 ?
C2B C2D C2D 134(5) 6_566 31_664 ?
C2C C2D C2D 109(3) 82_646 31_664 ?
C2A C2D C2D 31.7(10) . 31_664 ?
C2D C2D C2D 88.2(12) 157_775 31_664 ?
C2C C2D C2D 71.7(19) 76_456 31_664 ?
C2D C2D C2D 125.24(3) 182_545 31_664 ?
C2C C2D C2D 92.6(14) 77_545 31_664 ?
C2D C2D C2D 91.8(12) 142_757 82_646 ?
C2B C2D C2D 81(3) 6_566 82_646 ?
C2C C2D C2D 134(2) 82_646 82_646 ?
C2A C2D C2D 31.7(10) . 82_646 ?
C2D C2D C2D 28.2(12) 157_775 82_646 ?
C2C C2D C2D 122.0(19) 76_456 82_646 ?
C2D C2D C2D 105.8(6) 182_545 82_646 ?
C2C C2D C2D 122.7(13) 77_545 82_646 ?
C2D C2D C2D 59.996(6) 31_664 82_646 ?
C2D C2D C2D 134.3(2) 142_757 50_664 ?
C2B C2D C2D 19(5) 6_566 50_664 ?
C2C C2D C2D 76(3) 82_646 50_664 ?
C2A C2D C2D 102(3) . 50_664 ?
C2D C2D C2D 53.9(14) 157_775 50_664 ?
C2C C2D C2D 106.1(19) 76_456 50_664 ?
C2D C2D C2D 36.1(14) 182_545 50_664 ?
C2C C2D C2D 79.2(18) 77_545 50_664 ?
C2D C2D C2D 116.6(12) 31_664 50_664 ?
C2D C2D C2D 72.6(18) 82_646 50_664 ?
C2D C2D C2C 126.5(13) 142_757 35_556 ?
C2B C2D C2C 38(3) 6_566 35_556 ?
C2C C2D C2C 105(3) 82_646 35_556 ?
C2A C2D C2C 74(2) . 35_556 ?
C2D C2D C2C 24.0(10) 157_775 35_556 ?
C2C C2D C2C 125(3) 76_456 35_556 ?
C2D C2D C2C 66.5(10) 182_545 35_556 ?
C2C C2D C2C 104(2) 77_545 35_556 ?
C2D C2D C2C 97.5(14) 31_664 35_556 ?
C2D C2D C2C 43.1(13) 82_646 35_556 ?
C2D C2D C2C 30.7(8) 50_664 35_556 ?
 
_refine_diff_density_max    0.238
_refine_diff_density_min   -0.382
_refine_diff_density_rms    0.068



