 
data_THF-MeOH-H2O_sII_hydrate_0p92GPa
 
_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
 'C2.29 H19.05 O7.62' 
_chemical_formula_weight          168.56

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'  -0.0001   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                    16.8867(5)
_cell_length_b                    16.8867(5)
_cell_length_c                    16.8867(5)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      4815.4(4)
_cell_formula_units_Z             21
_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     1.221          
_exptl_crystal_F_000              1968
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     0.044
_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             1892
_diffrn_reflns_av_unetI/netI      0.0154
_diffrn_reflns_av_R_equivalents   0.0282
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.033
_diffrn_reflns_theta_max          15.225
_diffrn_reflns_theta_full         14.240
_diffrn_measured_fraction_theta_max   0.892
_diffrn_measured_fraction_theta_full  0.881
_diffrn_reflns_Laue_measured_fraction_max    0.892
_diffrn_reflns_Laue_measured_fraction_full   0.881
_diffrn_reflns_point_group_measured_fraction_max   0.892
_diffrn_reflns_point_group_measured_fraction_full  0.881
_reflns_number_total              265
_reflns_number_gt                 197
_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)+(0.1980P)²+2.9256P] 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          265
_refine_ls_number_parameters      29
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1005
_refine_ls_R_factor_gt            0.0811
_refine_ls_wR_factor_ref          0.2722
_refine_ls_wR_factor_gt           0.2415
_refine_ls_goodness_of_fit_ref    1.023
_refine_ls_restrained_S_all       1.023
_refine_ls_shift/su_max           0.005
_refine_ls_shift/su_mean          0.001
 
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 0.87080(14) 0.56762(10) 0.56762(10) 0.0622(14) Uani 0.94(8) 2 d S T P . .
O2 O 0.71769(16) 0.53231(16) 0.53231(16) 0.062(2) Uani 0.88(7) 6 d S T P . .
O3 O 0.6250 0.6250 0.6250 0.063(4) Uani 0.88(9) 24 d S T P . .
C1 C 0.5000 0.5000 0.5000 0.132(10) Uani 1 12 d S T P . .
C2A C 1.1685(18) 0.5815(18) 0.5815(18) 0.057(12) Uiso 0.118(13) 6 d S . P . .
C2B C 1.1250 0.548(2) 0.6250 0.050(10) Uiso 0.118(13) 4 d S . P . .
C2C C 1.1862(13) 0.5914(12) 0.6586(12) 0.061(10) Uiso 0.118(13) 2 d S . P . .
C2D C 1.1641(12) 0.6187(13) 0.5575(14) 0.071(10) Uiso 0.118(13) 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 2.716(2) 153_666 ?
O1 O1 2.716(2) 173_666 ?
O1 O2 2.720(3) . ?
O1 O1 2.741(5) 76_456 ?
O1 C2B 3.29(3) 57_554 ?
O1 C2C 3.31(2) 27_745 ?
O1 C2D 3.35(2) 61_445 ?
O1 C2D 3.35(2) 178_565 ?
O1 C2D 3.35(2) 119_677 ?
O1 C2D 3.35(2) 6_566 ?
O1 C2C 3.542(17) 131_754 ?
O1 C2C 3.542(17) 127_646 ?
O2 O3 2.711(5) . ?
O2 O1 2.720(3) 34_645 ?
O2 O1 2.720(3) 55_564 ?
O2 C2A 3.33(5) 97_766 ?
O2 C2D 3.58(2) 46_553 ?
O2 C2D 3.58(2) 127_646 ?
O2 C2D 3.58(2) 97_766 ?
O2 C2D 3.58(2) 19_766 ?
O2 C2D 3.58(2) 61_445 ?
O2 C2D 3.58(2) 178_565 ?
O2 C1 3.7562(19) . ?
O3 O2 2.711(5) 76_456 ?
O3 O2 2.711(5) 27_645 ?
O3 O2 2.711(5) 50_564 ?
O3 C1 3.65607(10) . ?
O3 C1 3.65607(10) 76_456 ?
O3 C1 3.65607(10) 27_645 ?
O3 C1 3.65607(11) 50_564 ?
O3 O1 4.371(2) 60_564 ?
O3 O1 4.371(2) 32_645 ?
O3 O1 4.371(2) 76_456 ?
C1 O3 3.65607(10) 97_666 ?
C1 O2 3.7561(19) 97_666 ?
C1 O2 3.7563(19) 146_556 ?
C1 O2 3.7563(19) 50_564 ?
C1 O2 3.7563(19) 123_565 ?
C1 O2 3.7563(19) 27_645 ?
C1 O1 3.8666(16) 146_556 ?
C1 O1 3.8666(16) 55_564 ?
C1 O1 3.8666(16) 151_556 ?
C1 O1 3.8666(16) 34_645 ?
C2A C2D 0.75(2) 142_757 ?
C2A C2D 0.75(2) 31_664 ?
C2A C2D 0.75(2) 157_775 ?
C2A C2D 0.75(2) 82_646 ?
C2A C2D 0.75(2) 115 ?
C2A C2D 0.75(2) . ?
C2A C2B 1.19(3) . ?
C2A C2B 1.19(3) 82_646 ?
C2A C2B 1.19(3) 77_545 ?
C2A C2C 1.35(3) 76_456 ?
C2A C2C 1.35(3) 35_556 ?
C2A C2C 1.35(3) 31_664 ?
C2B C2D 0.689(19) 57_554 ?
C2B C2D 0.689(19) 115 ?
C2B C2D 0.689(19) 82_646 ?
C2B C2D 0.689(19) 188_757 ?
C2B C2C 0.85(3) 6_566 ?
C2B C2C 0.85(3) 31_664 ?
C2B C2A 1.19(3) 27_745 ?
C2B C2D 1.31(3) 136_676 ?
C2B C2D 1.31(3) 31_664 ?
C2B C2D 1.31(3) 157_775 ?
C2B C2D 1.31(3) 6_566 ?
C2C C2C 0.66(4) 6_566 ?
C2C C2C 0.66(4) 12_664 ?
C2C C2D 0.69(2) 189_765 ?
C2C C2D 0.69(2) 31_664 ?
C2C C2B 0.85(3) 82_646 ?
C2C C2D 0.96(2) 115 ?
C2C C2D 0.96(2) 76_456 ?
C2C C2D 1.28(4) 57_554 ?
C2C C2D 1.28(4) 136_676 ?
C2C C2D 1.32(3) 56_645 ?
C2C C2D 1.32(3) 142_757 ?
C2D C2D 0.68(4) 142_757 ?
C2D C2C 0.69(2) 82_646 ?
C2D C2B 0.689(19) 77_545 ?
C2D C2D 0.78(4) 157_775 ?
C2D C2C 0.96(2) 76_456 ?
C2D C2D 1.08(5) 182_545 ?
C2D C2D 1.27(4) 31_664 ?
C2D C2D 1.27(4) 82_646 ?
C2D C2C 1.28(4) 77_545 ?
C2D C2B 1.31(3) 82_646 ?
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
O1 O1 O1 119.813(15) 153_666 173_666 ?
O1 O1 O2 105.28(11) 153_666 . ?
O1 O1 O2 105.28(11) 173_666 . ?
O1 O1 O1 108.89(8) 153_666 76_456 ?
O1 O1 O1 108.89(8) 173_666 76_456 ?
O2 O1 O1 108.07(11) . 76_456 ?
O1 O1 C2B 77.71(15) 153_666 57_554 ?
O1 O1 C2B 77.71(15) 173_666 57_554 ?
O2 O1 C2B 173.4(3) . 57_554 ?
O1 O1 C2B 65.3(3) 76_456 57_554 ?
O1 O1 C2C 71.2(2) 153_666 27_745 ?
O1 O1 C2C 71.2(2) 173_666 27_745 ?
O2 O1 C2C 171.8(5) . 27_745 ?
O1 O1 C2C 80.1(5) 76_456 27_745 ?
C2B O1 C2C 14.8(5) 57_554 27_745 ?
O1 O1 C2D 66.1(4) 153_666 61_445 ?
O1 O1 C2D 76.7(4) 173_666 61_445 ?
O2 O1 C2D 71.4(4) . 61_445 ?
O1 O1 C2D 174.2(4) 76_456 61_445 ?
C2B O1 C2D 115.1(5) 57_554 61_445 ?
C2C O1 C2D 100.4(7) 27_745 61_445 ?
O1 O1 C2D 76.7(4) 153_666 178_565 ?
O1 O1 C2D 66.1(4) 173_666 178_565 ?
O2 O1 C2D 71.4(4) . 178_565 ?
O1 O1 C2D 174.2(4) 76_456 178_565 ?
C2B O1 C2D 115.1(5) 57_554 178_565 ?
C2C O1 C2D 100.4(7) 27_745 178_565 ?
C2D O1 C2D 11.6(7) 61_445 178_565 ?
O1 O1 C2D 82.8(4) 153_666 119_677 ?
O1 O1 C2D 66.0(4) 173_666 119_677 ?
O2 O1 C2D 170.7(4) . 119_677 ?
O1 O1 C2D 73.0(3) 76_456 119_677 ?
C2B O1 C2D 11.9(3) 57_554 119_677 ?
C2C O1 C2D 11.8(4) 27_745 119_677 ?
C2D O1 C2D 108.5(7) 61_445 119_677 ?
C2D O1 C2D 106.5(6) 178_565 119_677 ?
O1 O1 C2D 66.0(4) 153_666 6_566 ?
O1 O1 C2D 82.8(4) 173_666 6_566 ?
O2 O1 C2D 170.7(4) . 6_566 ?
O1 O1 C2D 73.0(3) 76_456 6_566 ?
C2B O1 C2D 11.9(3) 57_554 6_566 ?
C2C O1 C2D 11.8(4) 27_745 6_566 ?
C2D O1 C2D 106.5(6) 61_445 6_566 ?
C2D O1 C2D 108.5(7) 178_565 6_566 ?
C2D O1 C2D 18.6(8) 119_677 6_566 ?
O1 O1 C2C 62.2(3) 153_666 131_754 ?
O1 O1 C2C 72.2(4) 173_666 131_754 ?
O2 O1 C2C 82.4(4) . 131_754 ?
O1 O1 C2C 168.3(3) 76_456 131_754 ?
C2B O1 C2C 104.2(5) 57_554 131_754 ?
C2C O1 C2C 89.5(8) 27_745 131_754 ?
C2D O1 C2C 11.0(4) 61_445 131_754 ?
C2D O1 C2C 15.7(4) 178_565 131_754 ?
C2D O1 C2C 97.6(6) 119_677 131_754 ?
C2D O1 C2C 95.8(5) 6_566 131_754 ?
O1 O1 C2C 72.2(4) 153_666 127_646 ?
O1 O1 C2C 62.2(3) 173_666 127_646 ?
O2 O1 C2C 82.4(4) . 127_646 ?
O1 O1 C2C 168.3(3) 76_456 127_646 ?
C2B O1 C2C 104.2(5) 57_554 127_646 ?
C2C O1 C2C 89.5(8) 27_745 127_646 ?
C2D O1 C2C 15.7(4) 61_445 127_646 ?
C2D O1 C2C 11.0(4) 178_565 127_646 ?
C2D O1 C2C 95.8(5) 119_677 127_646 ?
C2D O1 C2C 97.6(6) 6_566 127_646 ?
C2C O1 C2C 10.7(7) 131_754 127_646 ?
O3 O2 O1 107.20(11) . . ?
O3 O2 O1 107.20(11) . 34_645 ?
O1 O2 O1 111.64(10) . 34_645 ?
O3 O2 O1 107.20(11) . 55_564 ?
O1 O2 O1 111.64(10) . 55_564 ?
O1 O2 O1 111.64(10) 34_645 55_564 ?
O3 O2 C2A 180.0(4) . 97_766 ?
O1 O2 C2A 72.80(11) . 97_766 ?
O1 O2 C2A 72.80(11) 34_645 97_766 ?
O1 O2 C2A 72.80(11) 55_564 97_766 ?
O3 O2 C2D 168.2(4) . 46_553 ?
O1 O2 C2D 82.8(4) . 46_553 ?
O1 O2 C2D 73.7(3) 34_645 46_553 ?
O1 O2 C2D 62.4(4) 55_564 46_553 ?
C2A O2 C2D 11.8(4) 97_766 46_553 ?
O3 O2 C2D 168.2(4) . 127_646 ?
O1 O2 C2D 82.8(4) . 127_646 ?
O1 O2 C2D 62.4(4) 34_645 127_646 ?
O1 O2 C2D 73.7(3) 55_564 127_646 ?
C2A O2 C2D 11.8(4) 97_766 127_646 ?
C2D O2 C2D 12.6(6) 46_553 127_646 ?
O3 O2 C2D 168.2(4) . 97_766 ?
O1 O2 C2D 73.7(3) . 97_766 ?
O1 O2 C2D 82.8(4) 34_645 97_766 ?
O1 O2 C2D 62.4(4) 55_564 97_766 ?
C2A O2 C2D 11.8(4) 97_766 97_766 ?
C2D O2 C2D 10.9(7) 46_553 97_766 ?
C2D O2 C2D 20.4(7) 127_646 97_766 ?
O3 O2 C2D 168.2(4) . 19_766 ?
O1 O2 C2D 73.7(3) . 19_766 ?
O1 O2 C2D 62.4(4) 34_645 19_766 ?
O1 O2 C2D 82.8(4) 55_564 19_766 ?
C2A O2 C2D 11.8(4) 97_766 19_766 ?
C2D O2 C2D 20.4(7) 46_553 19_766 ?
C2D O2 C2D 10.9(7) 127_646 19_766 ?
C2D O2 C2D 23.6(8) 97_766 19_766 ?
O3 O2 C2D 168.2(4) . 61_445 ?
O1 O2 C2D 62.4(4) . 61_445 ?
O1 O2 C2D 82.8(4) 34_645 61_445 ?
O1 O2 C2D 73.7(3) 55_564 61_445 ?
C2A O2 C2D 11.8(4) 97_766 61_445 ?
C2D O2 C2D 20.4(7) 46_553 61_445 ?
C2D O2 C2D 23.6(8) 127_646 61_445 ?
C2D O2 C2D 12.6(6) 97_766 61_445 ?
C2D O2 C2D 20.4(7) 19_766 61_445 ?
O3 O2 C2D 168.2(4) . 178_565 ?
O1 O2 C2D 62.4(4) . 178_565 ?
O1 O2 C2D 73.7(3) 34_645 178_565 ?
O1 O2 C2D 82.8(4) 55_564 178_565 ?
C2A O2 C2D 11.8(4) 97_766 178_565 ?
C2D O2 C2D 23.6(8) 46_553 178_565 ?
C2D O2 C2D 20.4(7) 127_646 178_565 ?
C2D O2 C2D 20.4(7) 97_766 178_565 ?
C2D O2 C2D 12.6(6) 19_766 178_565 ?
C2D O2 C2D 10.9(7) 61_445 178_565 ?
O3 O2 C1 66.59(7) . . ?
O1 O2 C1 173.79(18) . . ?
O1 O2 C1 71.29(4) 34_645 . ?
O1 O2 C1 71.29(4) 55_564 . ?
C2A O2 C1 113.41(7) 97_766 . ?
C2D O2 C1 103.3(4) 46_553 . ?
C2D O2 C1 103.3(4) 127_646 . ?
C2D O2 C1 112.4(3) 97_766 . ?
C2D O2 C1 112.4(3) 19_766 . ?
C2D O2 C1 123.7(4) 61_445 . ?
C2D O2 C1 123.7(4) 178_565 . ?
O2 O3 O2 109.473(1) . 76_456 ?
O2 O3 O2 109.5 . 27_645 ?
O2 O3 O2 109.5 76_456 27_645 ?
O2 O3 O2 109.5 . 50_564 ?
O2 O3 O2 109.5 76_456 50_564 ?
O2 O3 O2 109.5 27_645 50_564 ?
O2 O3 C1 70.5 . . ?
O2 O3 C1 180.00(5) 76_456 . ?
O2 O3 C1 70.5 27_645 . ?
O2 O3 C1 70.5 50_564 . ?
O2 O3 C1 180.00(5) . 76_456 ?
O2 O3 C1 70.5 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 ?
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(5) 50_564 27_645 ?
C1 O3 C1 109.5 . 27_645 ?
C1 O3 C1 109.5 76_456 27_645 ?
O2 O3 C1 70.5 . 50_564 ?
O2 O3 C1 70.5 76_456 50_564 ?
O2 O3 C1 180.00(5) 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 ?
O2 O3 O1 36.46(3) . . ?
O2 O3 O1 73.01(3) 76_456 . ?
O2 O3 O1 123.245(7) 27_645 . ?
O2 O3 O1 123.245(7) 50_564 . ?
C1 O3 O1 106.99(3) . . ?
C1 O3 O1 143.54(3) 76_456 . ?
C1 O3 O1 56.753(7) 27_645 . ?
C1 O3 O1 56.753(7) 50_564 . ?
O2 O3 O1 123.247(7) . 60_564 ?
O2 O3 O1 36.46(3) 76_456 60_564 ?
O2 O3 O1 73.00(3) 27_645 60_564 ?
O2 O3 O1 123.247(7) 50_564 60_564 ?
C1 O3 O1 143.53(3) . 60_564 ?
C1 O3 O1 56.753(7) 76_456 60_564 ?
C1 O3 O1 56.753(7) 27_645 60_564 ?
C1 O3 O1 106.99(3) 50_564 60_564 ?
O1 O3 O1 92.817(9) . 60_564 ?
O2 O3 O1 123.247(7) . 32_645 ?
O2 O3 O1 36.46(3) 76_456 32_645 ?
O2 O3 O1 123.247(7) 27_645 32_645 ?
O2 O3 O1 73.00(3) 50_564 32_645 ?
C1 O3 O1 143.53(3) . 32_645 ?
C1 O3 O1 56.753(7) 76_456 32_645 ?
C1 O3 O1 106.99(3) 27_645 32_645 ?
C1 O3 O1 56.753(7) 50_564 32_645 ?
O1 O3 O1 92.817(9) . 32_645 ?
O1 O3 O1 61.96(5) 60_564 32_645 ?
O2 O3 O1 73.01(3) . 76_456 ?
O2 O3 O1 36.47(3) 76_456 76_456 ?
O2 O3 O1 123.245(7) 27_645 76_456 ?
O2 O3 O1 123.245(7) 50_564 76_456 ?
C1 O3 O1 143.53(3) . 76_456 ?
C1 O3 O1 106.99(3) 76_456 76_456 ?
C1 O3 O1 56.753(7) 27_645 76_456 ?
C1 O3 O1 56.753(7) 50_564 76_456 ?
O1 O3 O1 36.54(6) . 76_456 ?
O1 O3 O1 61.96(5) 60_564 76_456 ?
O1 O3 O1 61.96(5) 32_645 76_456 ?
O3 C1 O3 180.0 97_666 . ?
O3 C1 O2 42.88(7) 97_666 97_666 ?
O3 C1 O2 137.12(7) . 97_666 ?
O3 C1 O2 137.12(7) 97_666 . ?
O3 C1 O2 42.88(7) . . ?
O2 C1 O2 180.0 97_666 . ?
O3 C1 O2 42.88(7) 97_666 146_556 ?
O3 C1 O2 137.12(7) . 146_556 ?
O2 C1 O2 72.22(10) 97_666 146_556 ?
O2 C1 O2 107.78(10) . 146_556 ?
O3 C1 O2 137.12(7) 97_666 50_564 ?
O3 C1 O2 42.88(7) . 50_564 ?
O2 C1 O2 107.78(10) 97_666 50_564 ?
O2 C1 O2 72.22(10) . 50_564 ?
O2 C1 O2 180.0 146_556 50_564 ?
O3 C1 O2 42.88(7) 97_666 123_565 ?
O3 C1 O2 137.12(7) . 123_565 ?
O2 C1 O2 72.22(10) 97_666 123_565 ?
O2 C1 O2 107.78(10) . 123_565 ?
O2 C1 O2 72.22(10) 146_556 123_565 ?
O2 C1 O2 107.78(10) 50_564 123_565 ?
O3 C1 O2 137.12(7) 97_666 27_645 ?
O3 C1 O2 42.88(7) . 27_645 ?
O2 C1 O2 107.78(10) 97_666 27_645 ?
O2 C1 O2 72.22(10) . 27_645 ?
O2 C1 O2 107.78(10) 146_556 27_645 ?
O2 C1 O2 72.22(10) 50_564 27_645 ?
O2 C1 O2 180.0 123_565 27_645 ?
O3 C1 O1 70.99(3) 97_666 146_556 ?
O3 C1 O1 109.01(3) . 146_556 ?
O2 C1 O1 110.96(7) 97_666 146_556 ?
O2 C1 O1 69.04(7) . 146_556 ?
O2 C1 O1 41.77(5) 146_556 146_556 ?
O2 C1 O1 138.23(5) 50_564 146_556 ?
O2 C1 O1 70.85(3) 123_565 146_556 ?
O2 C1 O1 109.15(3) 27_645 146_556 ?
O3 C1 O1 109.01(3) 97_666 55_564 ?
O3 C1 O1 70.99(3) . 55_564 ?
O2 C1 O1 138.23(5) 97_666 55_564 ?
O2 C1 O1 41.77(5) . 55_564 ?
O2 C1 O1 69.04(7) 146_556 55_564 ?
O2 C1 O1 110.96(7) 50_564 55_564 ?
O2 C1 O1 109.15(3) 123_565 55_564 ?
O2 C1 O1 70.85(3) 27_645 55_564 ?
O1 C1 O1 41.13(6) 146_556 55_564 ?
O3 C1 O1 70.99(3) 97_666 151_556 ?
O3 C1 O1 109.01(3) . 151_556 ?
O2 C1 O1 41.77(5) 97_666 151_556 ?
O2 C1 O1 138.23(5) . 151_556 ?
O2 C1 O1 110.96(7) 146_556 151_556 ?
O2 C1 O1 69.04(7) 50_564 151_556 ?
O2 C1 O1 70.85(3) 123_565 151_556 ?
O2 C1 O1 109.15(3) 27_645 151_556 ?
O1 C1 O1 138.87(6) 146_556 151_556 ?
O1 C1 O1 180.0 55_564 151_556 ?
O3 C1 O1 109.01(3) 97_666 34_645 ?
O3 C1 O1 70.99(3) . 34_645 ?
O2 C1 O1 138.23(4) 97_666 34_645 ?
O2 C1 O1 41.77(5) . 34_645 ?
O2 C1 O1 109.15(3) 146_556 34_645 ?
O2 C1 O1 70.85(3) 50_564 34_645 ?
O2 C1 O1 69.04(7) 123_565 34_645 ?
O2 C1 O1 110.96(7) 27_645 34_645 ?
O1 C1 O1 70.07(3) 146_556 34_645 ?
O1 C1 O1 71.17(7) 55_564 34_645 ?
O1 C1 O1 108.83(7) 151_556 34_645 ?
C2D C2A C2D 63(3) 142_757 31_664 ?
C2D C2A C2D 115(4) 142_757 157_775 ?
C2D C2A C2D 153(10) 31_664 157_775 ?
C2D C2A C2D 153(10) 142_757 82_646 ?
C2D C2A C2D 115(4) 31_664 82_646 ?
C2D C2A C2D 54(3) 157_775 82_646 ?
C2D C2A C2D 115(4) 142_757 115 ?
C2D C2A C2D 54(3) 31_664 115 ?
C2D C2A C2D 115(4) 157_775 115 ?
C2D C2A C2D 63(3) 82_646 115 ?
C2D C2A C2D 54(3) 142_757 . ?
C2D C2A C2D 115(4) 31_664 . ?
C2D C2A C2D 63(3) 157_775 . ?
C2D C2A C2D 115(4) 82_646 . ?
C2D C2A C2D 153(10) 115 . ?
C2D C2A C2B 132(6) 142_757 . ?
C2D C2A C2B 82(3) 31_664 . ?
C2D C2A C2B 82(3) 157_775 . ?
C2D C2A C2B 33(2) 82_646 . ?
C2D C2A C2B 33(2) 115 . ?
C2D C2A C2B 132(6) . . ?
C2D C2A C2B 33(2) 142_757 82_646 ?
C2D C2A C2B 33(2) 31_664 82_646 ?
C2D C2A C2B 132(6) 157_775 82_646 ?
C2D C2A C2B 132(6) 82_646 82_646 ?
C2D C2A C2B 82(3) 115 82_646 ?
C2D C2A C2B 82(3) . 82_646 ?
C2B C2A C2B 102(3) . 82_646 ?
C2D C2A C2B 82(3) 142_757 77_545 ?
C2D C2A C2B 132(6) 31_664 77_545 ?
C2D C2A C2B 33(2) 157_775 77_545 ?
C2D C2A C2B 82(3) 82_646 77_545 ?
C2D C2A C2B 132(6) 115 77_545 ?
C2D C2A C2B 33(2) . 77_545 ?
C2B C2A C2B 102(3) . 77_545 ?
C2B C2A C2B 102(3) 82_646 77_545 ?
C2D C2A C2C 20(3) 142_757 76_456 ?
C2D C2A C2C 71(3) 31_664 76_456 ?
C2D C2A C2C 99(4) 157_775 76_456 ?
C2D C2A C2C 134(6) 82_646 76_456 ?
C2D C2A C2C 116(5) 115 76_456 ?
C2D C2A C2C 44(3) . 76_456 ?
C2B C2A C2C 122(4) . 76_456 ?
C2B C2A C2C 38.5(13) 82_646 76_456 ?
C2B C2A C2C 66.3(19) 77_545 76_456 ?
C2D C2A C2C 116(5) 142_757 35_556 ?
C2D C2A C2C 134(6) 31_664 35_556 ?
C2D C2A C2C 20(3) 157_775 35_556 ?
C2D C2A C2C 44(3) 82_646 35_556 ?
C2D C2A C2C 99(4) 115 35_556 ?
C2D C2A C2C 71(3) . 35_556 ?
C2B C2A C2C 66.3(19) . 35_556 ?
C2B C2A C2C 122(4) 82_646 35_556 ?
C2B C2A C2C 38.5(13) 77_545 35_556 ?
C2C C2A C2C 97(3) 76_456 35_556 ?
C2D C2A C2C 134(6) 142_757 31_664 ?
C2D C2A C2C 116(5) 31_664 31_664 ?
C2D C2A C2C 44(3) 157_775 31_664 ?
C2D C2A C2C 20(3) 82_646 31_664 ?
C2D C2A C2C 71(3) 115 31_664 ?
C2D C2A C2C 99(4) . 31_664 ?
C2B C2A C2C 38.5(13) . 31_664 ?
C2B C2A C2C 122(4) 82_646 31_664 ?
C2B C2A C2C 66.3(19) 77_545 31_664 ?
C2C C2A C2C 114(4) 76_456 31_664 ?
C2C C2A C2C 28(2) 35_556 31_664 ?
C2D C2B C2D 104(4) 57_554 115 ?
C2D C2B C2D 152(8) 57_554 82_646 ?
C2D C2B C2D 69(4) 115 82_646 ?
C2D C2B C2D 69(4) 57_554 188_757 ?
C2D C2B C2D 152(8) 115 188_757 ?
C2D C2B C2D 104(4) 82_646 188_757 ?
C2D C2B C2C 52(2) 57_554 6_566 ?
C2D C2B C2C 52(2) 115 6_566 ?
C2D C2B C2C 117(4) 82_646 6_566 ?
C2D C2B C2C 117(3) 188_757 6_566 ?
C2D C2B C2C 117(3) 57_554 31_664 ?
C2D C2B C2C 117(3) 115 31_664 ?
C2D C2B C2C 52(2) 82_646 31_664 ?
C2D C2B C2C 52(2) 188_757 31_664 ?
C2C C2B C2C 142(6) 6_566 31_664 ?
C2D C2B C2A 125(4) 57_554 . ?
C2D C2B C2A 36(2) 115 . ?
C2D C2B C2A 36(2) 82_646 . ?
C2D C2B C2A 125(4) 188_757 . ?
C2C C2B C2A 81.0(18) 6_566 . ?
C2C C2B C2A 81.0(18) 31_664 . ?
C2D C2B C2A 36(2) 57_554 27_745 ?
C2D C2B C2A 125(4) 115 27_745 ?
C2D C2B C2A 125(4) 82_646 27_745 ?
C2D C2B C2A 36(2) 188_757 27_745 ?
C2C C2B C2A 81.0(18) 6_566 27_745 ?
C2C C2B C2A 81.0(18) 31_664 27_745 ?
C2A C2B C2A 122(5) . 27_745 ?
C2D C2B C2D 16(2) 57_554 136_676 ?
C2D C2B C2D 95(3) 115 136_676 ?
C2D C2B C2D 136(6) 82_646 136_676 ?
C2D C2B C2D 71(3) 188_757 136_676 ?
C2C C2B C2D 46.8(14) 6_566 136_676 ?
C2C C2B C2D 112(3) 31_664 136_676 ?
C2A C2B C2D 110(3) . 136_676 ?
C2A C2B C2D 34.5(12) 27_745 136_676 ?
C2D C2B C2D 95(3) 57_554 31_664 ?
C2D C2B C2D 16(2) 115 31_664 ?
C2D C2B C2D 71(3) 82_646 31_664 ?
C2D C2B C2D 136(6) 188_757 31_664 ?
C2C C2B C2D 46.8(14) 6_566 31_664 ?
C2C C2B C2D 112(3) 31_664 31_664 ?
C2A C2B C2D 34.5(12) . 31_664 ?
C2A C2B C2D 110(3) 27_745 31_664 ?
C2D C2B C2D 84(3) 136_676 31_664 ?
C2D C2B C2D 136(6) 57_554 157_775 ?
C2D C2B C2D 71(3) 115 157_775 ?
C2D C2B C2D 16(2) 82_646 157_775 ?
C2D C2B C2D 95(3) 188_757 157_775 ?
C2C C2B C2D 112(3) 6_566 157_775 ?
C2C C2B C2D 46.8(14) 31_664 157_775 ?
C2A C2B C2D 34.5(12) . 157_775 ?
C2A C2B C2D 110(3) 27_745 157_775 ?
C2D C2B C2D 121(4) 136_676 157_775 ?
C2D C2B C2D 68(2) 31_664 157_775 ?
C2D C2B C2D 71(3) 57_554 6_566 ?
C2D C2B C2D 136(6) 115 6_566 ?
C2D C2B C2D 95(3) 82_646 6_566 ?
C2D C2B C2D 16(2) 188_757 6_566 ?
C2C C2B C2D 112(3) 6_566 6_566 ?
C2C C2B C2D 46.8(14) 31_664 6_566 ?
C2A C2B C2D 110(3) . 6_566 ?
C2A C2B C2D 34.5(12) 27_745 6_566 ?
C2D C2B C2D 68(2) 136_676 6_566 ?
C2D C2B C2D 121(4) 31_664 6_566 ?
C2D C2B C2D 84(3) 157_775 6_566 ?
C2C C2C C2C 60.003(17) 6_566 12_664 ?
C2C C2C C2D 143(3) 6_566 189_765 ?
C2C C2C C2D 91(2) 12_664 189_765 ?
C2C C2C C2D 91(2) 6_566 31_664 ?
C2C C2C C2D 143(3) 12_664 31_664 ?
C2D C2C C2D 104(5) 189_765 31_664 ?
C2C C2C C2B 135(2) 6_566 82_646 ?
C2C C2C C2B 135(2) 12_664 82_646 ?
C2D C2C C2B 52(2) 189_765 82_646 ?
C2D C2C C2B 52(2) 31_664 82_646 ?
C2C C2C C2D 45.8(17) 6_566 115 ?
C2C C2C C2D 102.8(16) 12_664 115 ?
C2D C2C C2D 138(5) 189_765 115 ?
C2D C2C C2D 45(3) 31_664 115 ?
C2B C2C C2D 93(2) 82_646 115 ?
C2C C2C C2D 102.8(16) 6_566 76_456 ?
C2C C2C C2D 45.8(17) 12_664 76_456 ?
C2D C2C C2D 45(3) 189_765 76_456 ?
C2D C2C C2D 138(5) 31_664 76_456 ?
C2B C2C C2D 93(2) 82_646 76_456 ?
C2D C2C C2D 133(4) 115 76_456 ?
C2C C2C C2D 18.8(13) 6_566 57_554 ?
C2C C2C C2D 47.1(10) 12_664 57_554 ?
C2D C2C C2D 124(4) 189_765 57_554 ?
C2D C2C C2D 99(2) 31_664 57_554 ?
C2B C2C C2D 129(3) 82_646 57_554 ?
C2D C2C C2D 56(2) 115 57_554 ?
C2D C2C C2D 85.6(16) 76_456 57_554 ?
C2C C2C C2D 47.1(10) 6_566 136_676 ?
C2C C2C C2D 18.8(13) 12_664 136_676 ?
C2D C2C C2D 99(2) 189_765 136_676 ?
C2D C2C C2D 124(4) 31_664 136_676 ?
C2B C2C C2D 129(3) 82_646 136_676 ?
C2D C2C C2D 85.6(16) 115 136_676 ?
C2D C2C C2D 56(2) 76_456 136_676 ?
C2D C2C C2D 31(2) 57_554 136_676 ?
C2C C2C C2D 135.8(14) 6_566 56_645 ?
C2C C2C C2D 107.8(13) 12_664 56_645 ?
C2D C2C C2D 29(2) 189_765 56_645 ?
C2D C2C C2D 77(3) 31_664 56_645 ?
C2B C2C C2D 27.7(17) 82_646 56_645 ?
C2D C2C C2D 110(3) 115 56_645 ?
C2D C2C C2D 66(2) 76_456 56_645 ?
C2D C2C C2D 121(3) 57_554 56_645 ?
C2D C2C C2D 107(2) 136_676 56_645 ?
C2C C2C C2D 107.8(13) 6_566 142_757 ?
C2C C2C C2D 135.8(14) 12_664 142_757 ?
C2D C2C C2D 77(3) 189_765 142_757 ?
C2D C2C C2D 29(2) 31_664 142_757 ?
C2B C2C C2D 27.7(17) 82_646 142_757 ?
C2D C2C C2D 66(2) 115 142_757 ?
C2D C2C C2D 110(3) 76_456 142_757 ?
C2D C2C C2D 107(2) 57_554 142_757 ?
C2D C2C C2D 121(3) 136_676 142_757 ?
C2D C2C C2D 49(3) 56_645 142_757 ?
C2C C2C C2A 75.8(11) 6_566 . ?
C2C C2C C2A 121.8(17) 12_664 . ?
C2D C2C C2A 107(3) 189_765 . ?
C2D C2C C2A 22(3) 31_664 . ?
C2B C2C C2A 60.5(17) 82_646 . ?
C2D C2C C2A 32.9(16) 115 . ?
C2D C2C C2A 125(3) 76_456 . ?
C2D C2C C2A 79.4(14) 57_554 . ?
C2D C2C C2A 103.1(18) 136_676 . ?
C2D C2C C2A 78(2) 56_645 . ?
C2D C2C C2A 32.8(10) 142_757 . ?
C2D C2D C2C 89(2) 142_757 82_646 ?
C2D C2D C2B 148(4) 142_757 77_545 ?
C2C C2D C2B 76(4) 82_646 77_545 ?
C2D C2D C2A 63.2(16) 142_757 . ?
C2C C2D C2A 139(6) 82_646 . ?
C2B C2D C2A 111(4) 77_545 . ?
C2D C2D C2D 119.998(10) 142_757 157_775 ?
C2C C2D C2D 127(3) 82_646 157_775 ?
C2B C2D C2D 55(2) 77_545 157_775 ?
C2A C2D C2D 58.6(15) . 157_775 ?
C2D C2D C2C 45.8(17) 142_757 76_456 ?
C2C C2D C2C 43(3) 82_646 76_456 ?
C2B C2D C2C 114(3) 77_545 76_456 ?
C2A C2D C2C 103(4) . 76_456 ?
C2D C2D C2C 141(2) 157_775 76_456 ?
C2D C2D C2D 120.003(9) 142_757 182_545 ?
C2C C2D C2D 38(2) 82_646 182_545 ?
C2B C2D C2D 38(2) 77_545 182_545 ?
C2A C2D C2D 131(4) . 182_545 ?
C2D C2D C2D 89.996(11) 157_775 182_545 ?
C2C C2D C2D 77.2(16) 76_456 182_545 ?
C2D C2D C2D 32.4(15) 142_757 31_664 ?
C2C C2D C2D 111(3) 82_646 31_664 ?
C2B C2D C2D 129(4) 77_545 31_664 ?
C2A C2D C2D 32.6(18) . 31_664 ?
C2D C2D C2D 87.6(15) 157_775 31_664 ?
C2C C2D C2D 71(3) 76_456 31_664 ?
C2D C2D C2D 125.23(5) 182_545 31_664 ?
C2D C2D C2D 92.4(15) 142_757 82_646 ?
C2C C2D C2D 133(3) 82_646 82_646 ?
C2B C2D C2D 78(3) 77_545 82_646 ?
C2A C2D C2D 32.6(18) . 82_646 ?
C2D C2D C2D 27.6(15) 157_775 82_646 ?
C2C C2D C2D 121(3) 76_456 82_646 ?
C2D C2D C2D 105.5(8) 182_545 82_646 ?
C2D C2D C2D 59.999(7) 31_664 82_646 ?
C2D C2D C2C 74.6(10) 142_757 77_545 ?
C2C C2D C2C 18.0(17) 82_646 77_545 ?
C2B C2D C2C 84(3) 77_545 77_545 ?
C2A C2D C2C 121(5) . 77_545 ?
C2D C2D C2C 125.4(15) 157_775 77_545 ?
C2C C2D C2C 30.2(16) 76_456 77_545 ?
C2D C2D C2C 47.1(10) 182_545 77_545 ?
C2D C2D C2C 93.0(17) 31_664 77_545 ?
C2D C2D C2C 121.7(17) 82_646 77_545 ?
C2D C2D C2B 16.1(19) 142_757 82_646 ?
C2C C2D C2B 82(2) 82_646 82_646 ?
C2B C2D C2B 132(5) 77_545 82_646 ?
C2A C2D C2B 63(3) . 82_646 ?
C2D C2D C2B 113.9(14) 157_775 82_646 ?
C2C C2D C2B 40(2) 76_456 82_646 ?
C2D C2D C2B 106.9(15) 182_545 82_646 ?
C2D C2D C2B 30.9(13) 31_664 82_646 ?
C2D C2D C2B 87.3(14) 82_646 82_646 ?
C2C C2D C2B 64.9(12) 77_545 82_646 ?
C2D C2D C2C 127.1(14) 142_757 35_556 ?
C2C C2D C2C 102(4) 82_646 35_556 ?
C2B C2D C2C 35(2) 77_545 35_556 ?
C2A C2D C2C 76(3) . 35_556 ?
C2D C2D C2C 24.8(13) 157_775 35_556 ?
C2C C2D C2C 124(3) 76_456 35_556 ?
C2D C2D C2C 65.7(13) 182_545 35_556 ?
C2D C2D C2C 97.7(17) 31_664 35_556 ?
C2D C2D C2C 43.6(17) 82_646 35_556 ?
C2C C2D C2C 102(3) 77_545 35_556 ?
C2B C2D C2C 115(2) 82_646 35_556 ?
 
_refine_diff_density_max    0.197
_refine_diff_density_min   -0.190
_refine_diff_density_rms    0.052



