 
data_THF-MeOH-H2O_sII_hydrate_0p29GPa
 
_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
 'C2.23 H0 O6.56' 
_chemical_formula_weight          131.69

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                    17.2292(4)
_cell_length_b                    17.2292(4)
_cell_length_c                    17.2292(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5114.4(4)
_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     0.941          
_exptl_crystal_F_000              1448
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     0.033
_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             2480
_diffrn_reflns_av_unetI/netI      0.0208
_diffrn_reflns_av_R_equivalents   0.0242
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.973
_diffrn_reflns_theta_max          16.293
_diffrn_reflns_theta_full         14.240
_diffrn_measured_fraction_theta_max   0.895
_diffrn_measured_fraction_theta_full  0.892
_diffrn_reflns_Laue_measured_fraction_max    0.895
_diffrn_reflns_Laue_measured_fraction_full   0.892
_diffrn_reflns_point_group_measured_fraction_max   0.895
_diffrn_reflns_point_group_measured_fraction_full  0.892
_reflns_number_total              334
_reflns_number_gt                 272
_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)+(0.1948P)²] 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          334
_refine_ls_number_parameters      30
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0815
_refine_ls_R_factor_gt            0.0735
_refine_ls_wR_factor_ref          0.2669
_refine_ls_wR_factor_gt           0.2552
_refine_ls_goodness_of_fit_ref    1.190
_refine_ls_restrained_S_all       1.195
_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 0.87075(8) 0.56764(6) 0.56764(6) 0.0607(10) Uani 1.01(15) 2 d S T P . .
O2 O 0.71825(9) 0.53175(9) 0.53175(9) 0.0649(13) Uani 1.01(15) 6 d S T P . .
O3 O 0.6250 0.6250 0.6250 0.064(3) Uani 0.88(13) 24 d S T P . .
C1 C 0.5000 0.5000 0.5000 0.130 Uiso 0.69(10) 12 d DS U P . .
O4 O 0.554(2) 0.554(2) 0.554(2) 0.13(4) Uiso 0.08(4) 6 d DS . P . .
C2A C 1.1671(12) 0.5829(12) 0.5829(12) 0.053(8) Uiso 0.101(16) 6 d S . P . .
C2B C 1.1250 0.549(2) 0.6250 0.065(9) Uiso 0.101(16) 4 d S . P . .
C2C C 1.1842(11) 0.5881(9) 0.6619(9) 0.063(7) Uiso 0.101(16) 2 d S . P . .
C2D C 1.1631(8) 0.6216(8) 0.5620(11) 0.061(6) Uiso 0.101(16) 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 2.7692(16) . ?
O1 O1 2.7723(15) 153_666 ?
O1 O1 2.7723(15) 173_666 ?
O1 O1 2.795(3) 76_456 ?
O1 C2B 3.37(4) 57_554 ?
O1 C2C 3.397(18) 27_745 ?
O1 C2D 3.473(18) 6_566 ?
O1 C2D 3.473(18) 119_677 ?
O1 C2D 3.475(17) 61_445 ?
O1 C2D 3.475(17) 178_565 ?
O1 C2C 3.604(14) 131_754 ?
O1 C2C 3.604(14) 127_646 ?
O2 O1 2.7692(16) 34_645 ?
O2 O1 2.7692(16) 55_564 ?
O2 O3 2.783(3) . ?
O2 O4 2.88(3) 27_645 ?
O2 O4 2.88(3) 50_564 ?
O2 O4 2.88(3) . ?
O2 C2A 3.42(4) 97_766 ?
O2 C2D 3.711(16) 127_646 ?
O2 C2D 3.711(16) 46_553 ?
O2 C2D 3.711(16) 97_766 ?
O2 C2D 3.711(16) 19_766 ?
O3 O4 2.11(7) 76_456 ?
O3 O4 2.11(7) 27_645 ?
O3 O4 2.11(7) 50_564 ?
O3 O4 2.11(7) . ?
O3 O2 2.783(3) 76_456 ?
O3 O2 2.783(3) 27_645 ?
O3 O2 2.783(3) 50_564 ?
O3 C1 3.73023(8) . ?
O3 C1 3.73023(10) 76_456 ?
O3 C1 3.73023(10) 27_645 ?
O3 C1 3.73023(10) 50_564 ?
C1 O4 1.62(7) . ?
C1 O4 1.62(7) 97_666 ?
C1 O3 3.73023(8) 97_666 ?
C1 O2 3.8390(11) 123_565 ?
C1 O2 3.8390(11) 27_645 ?
C1 O2 3.8390(11) 97_666 ?
C1 O2 3.8390(11) 146_556 ?
C1 O2 3.8390(11) 50_564 ?
C1 O1 3.9444(9) 146_556 ?
C1 O1 3.9444(9) 50_564 ?
O4 O2 2.88(3) 27_645 ?
O4 O2 2.88(3) 50_564 ?
O4 O4 3.23(15) 97_666 ?
O4 O4 3.45(12) 76_456 ?
O4 O4 3.45(12) 27_645 ?
O4 O4 3.45(12) 50_564 ?
O4 O1 3.743(6) 55_564 ?
O4 O1 3.743(6) 27_645 ?
O4 O1 3.743(6) 50_564 ?
C2A C2D 0.762(16) . ?
C2A C2D 0.762(16) 142_757 ?
C2A C2D 0.762(16) 31_664 ?
C2A C2D 0.762(16) 157_775 ?
C2A C2D 0.762(16) 82_646 ?
C2A C2D 0.762(16) 115 ?
C2A C2B 1.18(2) . ?
C2A C2B 1.18(2) 82_646 ?
C2A C2B 1.18(2) 77_545 ?
C2A C2C 1.40(2) . ?
C2A C2C 1.40(2) 76_456 ?
C2A C2C 1.40(2) 35_556 ?
C2B C2D 0.697(16) 115 ?
C2B C2D 0.697(16) 57_554 ?
C2B C2D 0.697(16) 188_757 ?
C2B C2D 0.697(16) 82_646 ?
C2B C2C 0.95(3) 6_566 ?
C2B C2C 0.95(3) 31_664 ?
C2B C2A 1.18(2) 27_745 ?
C2B C2D 1.27(3) 136_676 ?
C2B C2D 1.27(3) 31_664 ?
C2B C2D 1.27(3) 157_775 ?
C2B C2D 1.27(3) 6_566 ?
C2C C2C 0.54(4) 6_566 ?
C2C C2C 0.54(4) 12_664 ?
C2C C2D 0.698(15) 189_765 ?
C2C C2D 0.698(15) 31_664 ?
C2C C2D 0.903(17) 115 ?
C2C C2D 0.903(17) 76_456 ?
C2C C2B 0.95(3) 82_646 ?
C2C C2D 1.17(3) 57_554 ?
C2C C2D 1.17(3) 136_676 ?
C2C C2A 1.40(2) 76_456 ?
C2D C2D 0.61(3) 142_757 ?
C2D C2B 0.697(16) 77_545 ?
C2D C2C 0.698(15) 82_646 ?
C2D C2D 0.85(3) 157_775 ?
C2D C2C 0.903(17) 76_456 ?
C2D C2D 1.01(3) 182_545 ?
C2D C2C 1.17(3) 77_545 ?
C2D C2D 1.26(3) 82_646 ?
C2D C2D 1.26(3) 31_664 ?
C2D C2B 1.27(3) 82_646 ?
C2D C2D 1.32(3) 50_664 ?
 
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 105.13(7) . 153_666 ?
O2 O1 O1 105.13(7) . 173_666 ?
O1 O1 O1 119.816(9) 153_666 173_666 ?
O2 O1 O1 108.41(7) . 76_456 ?
O1 O1 O1 108.89(5) 153_666 76_456 ?
O1 O1 O1 108.89(5) 173_666 76_456 ?
O2 O1 C2B 173.9(3) . 57_554 ?
O1 O1 C2B 77.62(14) 153_666 57_554 ?
O1 O1 C2B 77.62(14) 173_666 57_554 ?
O1 O1 C2B 65.5(3) 76_456 57_554 ?
O2 O1 C2C 170.0(4) . 27_745 ?
O1 O1 C2C 70.65(16) 153_666 27_745 ?
O1 O1 C2C 70.65(16) 173_666 27_745 ?
O1 O1 C2C 81.6(4) 76_456 27_745 ?
C2B O1 C2C 16.1(5) 57_554 27_745 ?
O2 O1 C2D 171.4(2) . 6_566 ?
O1 O1 C2D 66.5(2) 153_666 6_566 ?
O1 O1 C2D 81.6(3) 173_666 6_566 ?
O1 O1 C2D 73.7(2) 76_456 6_566 ?
C2B O1 C2D 11.6(2) 57_554 6_566 ?
C2C O1 C2D 11.6(3) 27_745 6_566 ?
O2 O1 C2D 171.4(2) . 119_677 ?
O1 O1 C2D 81.6(3) 153_666 119_677 ?
O1 O1 C2D 66.5(2) 173_666 119_677 ?
O1 O1 C2D 73.7(2) 76_456 119_677 ?
C2B O1 C2D 11.6(2) 57_554 119_677 ?
C2C O1 C2D 11.6(3) 27_745 119_677 ?
C2D O1 C2D 16.7(5) 6_566 119_677 ?
O2 O1 C2D 71.9(2) . 61_445 ?
O1 O1 C2D 66.4(3) 153_666 61_445 ?
O1 O1 C2D 75.6(3) 173_666 61_445 ?
O1 O1 C2D 175.0(3) 76_456 61_445 ?
C2B O1 C2D 114.1(4) 57_554 61_445 ?
C2C O1 C2D 98.1(5) 27_745 61_445 ?
C2D O1 C2D 105.2(4) 6_566 61_445 ?
C2D O1 C2D 106.7(4) 119_677 61_445 ?
O2 O1 C2D 71.9(2) . 178_565 ?
O1 O1 C2D 75.6(3) 153_666 178_565 ?
O1 O1 C2D 66.4(3) 173_666 178_565 ?
O1 O1 C2D 175.0(3) 76_456 178_565 ?
C2B O1 C2D 114.1(4) 57_554 178_565 ?
C2C O1 C2D 98.1(5) 27_745 178_565 ?
C2D O1 C2D 106.7(4) 6_566 178_565 ?
C2D O1 C2D 105.2(4) 119_677 178_565 ?
C2D O1 C2D 10.0(5) 61_445 178_565 ?
O2 O1 C2C 83.0(3) . 131_754 ?
O1 O1 C2C 62.8(2) 153_666 131_754 ?
O1 O1 C2C 70.9(4) 173_666 131_754 ?
O1 O1 C2C 167.8(2) 76_456 131_754 ?
C2B O1 C2C 103.0(4) 57_554 131_754 ?
C2C O1 C2C 87.0(7) 27_745 131_754 ?
C2D O1 C2C 94.4(4) 6_566 131_754 ?
C2D O1 C2C 95.6(5) 119_677 131_754 ?
C2D O1 C2C 11.1(3) 61_445 131_754 ?
C2D O1 C2C 14.5(3) 178_565 131_754 ?
O2 O1 C2C 83.0(3) . 127_646 ?
O1 O1 C2C 70.9(4) 153_666 127_646 ?
O1 O1 C2C 62.8(2) 173_666 127_646 ?
O1 O1 C2C 167.8(2) 76_456 127_646 ?
C2B O1 C2C 103.0(4) 57_554 127_646 ?
C2C O1 C2C 87.0(7) 27_745 127_646 ?
C2D O1 C2C 95.6(5) 6_566 127_646 ?
C2D O1 C2C 94.4(4) 119_677 127_646 ?
C2D O1 C2C 14.5(3) 61_445 127_646 ?
C2D O1 C2C 11.1(3) 178_565 127_646 ?
C2C O1 C2C 8.6(6) 131_754 127_646 ?
O1 O2 O1 111.95(6) 34_645 55_564 ?
O1 O2 O1 111.95(6) 34_645 . ?
O1 O2 O1 111.95(6) 55_564 . ?
O1 O2 O3 106.86(7) 34_645 . ?
O1 O2 O3 106.86(7) 55_564 . ?
O1 O2 O3 106.86(7) . . ?
O1 O2 O4 150.7(13) 34_645 27_645 ?
O1 O2 O4 83.0(7) 55_564 27_645 ?
O1 O2 O4 83.0(7) . 27_645 ?
O3 O2 O4 43.8(13) . 27_645 ?
O1 O2 O4 83.0(7) 34_645 50_564 ?
O1 O2 O4 150.7(13) 55_564 50_564 ?
O1 O2 O4 83.0(7) . 50_564 ?
O3 O2 O4 43.8(13) . 50_564 ?
O4 O2 O4 74(2) 27_645 50_564 ?
O1 O2 O4 83.0(7) 34_645 . ?
O1 O2 O4 83.0(7) 55_564 . ?
O1 O2 O4 150.7(13) . . ?
O3 O2 O4 43.8(13) . . ?
O4 O2 O4 74(2) 27_645 . ?
O4 O2 O4 74(2) 50_564 . ?
O1 O2 C2A 73.14(7) 34_645 97_766 ?
O1 O2 C2A 73.14(7) 55_564 97_766 ?
O1 O2 C2A 73.14(7) . 97_766 ?
O3 O2 C2A 180.0(3) . 97_766 ?
O4 O2 C2A 136.2(13) 27_645 97_766 ?
O4 O2 C2A 136.2(13) 50_564 97_766 ?
O4 O2 C2A 136.2(13) . 97_766 ?
O1 O2 C2D 62.9(2) 34_645 127_646 ?
O1 O2 C2D 74.6(2) 55_564 127_646 ?
O1 O2 C2D 82.5(3) . 127_646 ?
O3 O2 C2D 168.7(3) . 127_646 ?
O4 O2 C2D 146.2(13) 27_645 127_646 ?
O4 O2 C2D 134.0(13) 50_564 127_646 ?
O4 O2 C2D 126.6(14) . 127_646 ?
C2A O2 C2D 11.3(3) 97_766 127_646 ?
O1 O2 C2D 74.6(2) 34_645 46_553 ?
O1 O2 C2D 62.9(2) 55_564 46_553 ?
O1 O2 C2D 82.5(3) . 46_553 ?
O3 O2 C2D 168.7(3) . 46_553 ?
O4 O2 C2D 134.0(13) 27_645 46_553 ?
O4 O2 C2D 146.2(13) 50_564 46_553 ?
O4 O2 C2D 126.6(14) . 46_553 ?
C2A O2 C2D 11.3(3) 97_766 46_553 ?
C2D O2 C2D 13.1(4) 127_646 46_553 ?
O1 O2 C2D 82.5(3) 34_645 97_766 ?
O1 O2 C2D 62.9(2) 55_564 97_766 ?
O1 O2 C2D 74.6(2) . 97_766 ?
O3 O2 C2D 168.7(3) . 97_766 ?
O4 O2 C2D 126.6(14) 27_645 97_766 ?
O4 O2 C2D 146.2(13) 50_564 97_766 ?
O4 O2 C2D 134.0(13) . 97_766 ?
C2A O2 C2D 11.3(3) 97_766 97_766 ?
C2D O2 C2D 19.6(4) 127_646 97_766 ?
C2D O2 C2D 9.4(5) 46_553 97_766 ?
O1 O2 C2D 62.9(2) 34_645 19_766 ?
O1 O2 C2D 82.5(3) 55_564 19_766 ?
O1 O2 C2D 74.6(2) . 19_766 ?
O3 O2 C2D 168.7(3) . 19_766 ?
O4 O2 C2D 146.2(13) 27_645 19_766 ?
O4 O2 C2D 126.6(14) 50_564 19_766 ?
O4 O2 C2D 134.0(13) . 19_766 ?
C2A O2 C2D 11.3(3) 97_766 19_766 ?
C2D O2 C2D 9.4(5) 127_646 19_766 ?
C2D O2 C2D 19.6(4) 46_553 19_766 ?
C2D O2 C2D 22.6(5) 97_766 19_766 ?
O4 O3 O4 109.471(1) 76_456 27_645 ?
O4 O3 O4 109.471(14) 76_456 50_564 ?
O4 O3 O4 109.471(18) 27_645 50_564 ?
O4 O3 O4 109.471(7) 76_456 . ?
O4 O3 O4 109.471(4) 27_645 . ?
O4 O3 O4 109.471(1) 50_564 . ?
O4 O3 O2 180.0(9) 76_456 . ?
O4 O3 O2 70.529(1) 27_645 . ?
O4 O3 O2 70.529(2) 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 70.5 50_564 76_456 ?
O4 O3 O2 180.0(9) . 76_456 ?
O2 O3 O2 109.5 . 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(9) 50_564 27_645 ?
O4 O3 O2 70.529(6) . 27_645 ?
O2 O3 O2 109.5 . 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(9) 27_645 50_564 ?
O4 O3 O2 70.529(6) 50_564 50_564 ?
O4 O3 O2 70.529(1) . 50_564 ?
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 ?
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(9) . . ?
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(9) 76_456 76_456 ?
O4 O3 C1 109.471(3) 27_645 76_456 ?
O4 O3 C1 109.471(2) 50_564 76_456 ?
O4 O3 C1 109.471(1) . 76_456 ?
O2 O3 C1 180.00(3) . 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 ?
O4 O3 C1 109.471(2) 76_456 27_645 ?
O4 O3 C1 0.0(9) 27_645 27_645 ?
O4 O3 C1 109.471(5) 50_564 27_645 ?
O4 O3 C1 109.471(3) . 27_645 ?
O2 O3 C1 70.5 . 27_645 ?
O2 O3 C1 70.529(1) 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(6) 27_645 50_564 ?
O4 O3 C1 0.0(9) 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 109.471(1) . 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(12) . . ?
O4 C1 O3 180.0(12) 97_666 . ?
O4 C1 O3 180.0(12) . 97_666 ?
O4 C1 O3 0.0(12) 97_666 97_666 ?
O3 C1 O3 180.0 . 97_666 ?
O4 C1 O2 43.11(4) . . ?
O4 C1 O2 136.89(4) 97_666 . ?
O3 C1 O2 43.11(4) . . ?
O3 C1 O2 136.89(4) 97_666 . ?
O4 C1 O2 136.89(4) . 123_565 ?
O4 C1 O2 43.11(4) 97_666 123_565 ?
O3 C1 O2 136.89(4) . 123_565 ?
O3 C1 O2 43.11(4) 97_666 123_565 ?
O2 C1 O2 107.42(6) . 123_565 ?
O4 C1 O2 43.11(4) . 27_645 ?
O4 C1 O2 136.89(4) 97_666 27_645 ?
O3 C1 O2 43.11(4) . 27_645 ?
O3 C1 O2 136.89(4) 97_666 27_645 ?
O2 C1 O2 72.58(6) . 27_645 ?
O2 C1 O2 180.0 123_565 27_645 ?
O4 C1 O2 136.89(4) . 97_666 ?
O4 C1 O2 43.11(4) 97_666 97_666 ?
O3 C1 O2 136.89(4) . 97_666 ?
O3 C1 O2 43.11(4) 97_666 97_666 ?
O2 C1 O2 180.0 . 97_666 ?
O2 C1 O2 72.58(6) 123_565 97_666 ?
O2 C1 O2 107.42(6) 27_645 97_666 ?
O4 C1 O2 136.89(4) . 146_556 ?
O4 C1 O2 43.11(4) 97_666 146_556 ?
O3 C1 O2 136.89(4) . 146_556 ?
O3 C1 O2 43.11(4) 97_666 146_556 ?
O2 C1 O2 107.42(6) . 146_556 ?
O2 C1 O2 72.58(6) 123_565 146_556 ?
O2 C1 O2 107.42(6) 27_645 146_556 ?
O2 C1 O2 72.58(6) 97_666 146_556 ?
O4 C1 O2 43.11(4) . 50_564 ?
O4 C1 O2 136.89(4) 97_666 50_564 ?
O3 C1 O2 43.11(4) . 50_564 ?
O3 C1 O2 136.89(4) 97_666 50_564 ?
O2 C1 O2 72.58(6) . 50_564 ?
O2 C1 O2 107.42(6) 123_565 50_564 ?
O2 C1 O2 72.58(6) 27_645 50_564 ?
O2 C1 O2 107.42(6) 97_666 50_564 ?
O2 C1 O2 180.00(5) 146_556 50_564 ?
O4 C1 O1 109.024(19) . 146_556 ?
O4 C1 O1 70.976(16) 97_666 146_556 ?
O3 C1 O1 109.024(16) . 146_556 ?
O3 C1 O1 70.976(16) 97_666 146_556 ?
O2 C1 O1 68.84(4) . 146_556 ?
O2 C1 O1 70.869(18) 123_565 146_556 ?
O2 C1 O1 109.131(18) 27_645 146_556 ?
O2 C1 O1 111.16(4) 97_666 146_556 ?
O2 C1 O1 41.65(3) 146_556 146_556 ?
O2 C1 O1 138.35(3) 50_564 146_556 ?
O4 C1 O1 70.976(18) . 50_564 ?
O4 C1 O1 109.024(16) 97_666 50_564 ?
O3 C1 O1 70.976(16) . 50_564 ?
O3 C1 O1 109.024(16) 97_666 50_564 ?
O2 C1 O1 111.16(4) . 50_564 ?
O2 C1 O1 109.131(18) 123_565 50_564 ?
O2 C1 O1 70.869(18) 27_645 50_564 ?
O2 C1 O1 68.84(4) 97_666 50_564 ?
O2 C1 O1 138.35(3) 146_556 50_564 ?
O2 C1 O1 41.65(3) 50_564 50_564 ?
O1 C1 O1 180.0 146_556 50_564 ?
C1 O4 O3 180(6) . . ?
C1 O4 O2 114.3(13) . . ?
O3 O4 O2 65.7(13) . . ?
C1 O4 O2 114.3(13) . 27_645 ?
O3 O4 O2 65.7(13) . 27_645 ?
O2 O4 O2 104.2(15) . 27_645 ?
C1 O4 O2 114.3(13) . 50_564 ?
O3 O4 O2 65.7(13) . 50_564 ?
O2 O4 O2 104.2(15) . 50_564 ?
O2 O4 O2 104.2(15) 27_645 50_564 ?
C1 O4 O4 0(2) . 97_666 ?
O3 O4 O4 180(4) . 97_666 ?
O2 O4 O4 114.3(13) . 97_666 ?
O2 O4 O4 114.3(13) 27_645 97_666 ?
O2 O4 O4 114.3(13) 50_564 97_666 ?
C1 O4 O4 144.736(2) . 76_456 ?
O3 O4 O4 35.264(2) . 76_456 ?
O2 O4 O4 100.9(13) . 76_456 ?
O2 O4 O4 53.2(10) 27_645 76_456 ?
O2 O4 O4 53.2(10) 50_564 76_456 ?
O4 O4 O4 144.736(1) 97_666 76_456 ?
C1 O4 O4 144.736(4) . 27_645 ?
O3 O4 O4 35.264(1) . 27_645 ?
O2 O4 O4 53.2(10) . 27_645 ?
O2 O4 O4 53.2(10) 27_645 27_645 ?
O2 O4 O4 100.9(13) 50_564 27_645 ?
O4 O4 O4 144.736(1) 97_666 27_645 ?
O4 O4 O4 59.999(2) 76_456 27_645 ?
C1 O4 O4 144.736(14) . 50_564 ?
O3 O4 O4 35.264(2) . 50_564 ?
O2 O4 O4 53.2(10) . 50_564 ?
O2 O4 O4 100.9(13) 27_645 50_564 ?
O2 O4 O4 53.2(10) 50_564 50_564 ?
O4 O4 O4 144.736(14) 97_666 50_564 ?
O4 O4 O4 59.999(4) 76_456 50_564 ?
O4 O4 O4 59.999(4) 27_645 50_564 ?
C1 O4 O1 84.9(11) . 55_564 ?
O3 O4 O1 95.1(11) . 55_564 ?
O2 O4 O1 47.24(3) . 55_564 ?
O2 O4 O1 84.8(3) 27_645 55_564 ?
O2 O4 O1 151.4(16) 50_564 55_564 ?
O4 O4 O1 84.9(11) 97_666 55_564 ?
O4 O4 O1 121.7(10) 76_456 55_564 ?
O4 O4 O1 62.5(11) 27_645 55_564 ?
O4 O4 O1 98.7(9) 50_564 55_564 ?
C1 O4 O1 84.9(11) . 27_645 ?
O3 O4 O1 95.1(11) . 27_645 ?
O2 O4 O1 151.4(16) . 27_645 ?
O2 O4 O1 47.24(3) 27_645 27_645 ?
O2 O4 O1 84.8(3) 50_564 27_645 ?
O4 O4 O1 84.9(11) 97_666 27_645 ?
O4 O4 O1 62.5(11) 76_456 27_645 ?
O4 O4 O1 98.7(9) 27_645 27_645 ?
O4 O4 O1 121.7(10) 50_564 27_645 ?
O1 O4 O1 119.2(3) 55_564 27_645 ?
C1 O4 O1 84.9(11) . 50_564 ?
O3 O4 O1 95.1(11) . 50_564 ?
O2 O4 O1 151.4(16) . 50_564 ?
O2 O4 O1 84.8(3) 27_645 50_564 ?
O2 O4 O1 47.24(3) 50_564 50_564 ?
O4 O4 O1 84.9(11) 97_666 50_564 ?
O4 O4 O1 62.5(11) 76_456 50_564 ?
O4 O4 O1 121.7(10) 27_645 50_564 ?
O4 O4 O1 98.7(9) 50_564 50_564 ?
O1 O4 O1 161.1(12) 55_564 50_564 ?
O1 O4 O1 43.85(9) 27_645 50_564 ?
C2D C2A C2D 47(2) . 142_757 ?
C2D C2A C2D 112(3) . 31_664 ?
C2D C2A C2D 68(2) 142_757 31_664 ?
C2D C2A C2D 68(2) . 157_775 ?
C2D C2A C2D 112(3) 142_757 157_775 ?
C2D C2A C2D 145(6) 31_664 157_775 ?
C2D C2A C2D 112(3) . 82_646 ?
C2D C2A C2D 145(6) 142_757 82_646 ?
C2D C2A C2D 112(3) 31_664 82_646 ?
C2D C2A C2D 47(2) 157_775 82_646 ?
C2D C2A C2D 145(6) . 115 ?
C2D C2A C2D 112(3) 142_757 115 ?
C2D C2A C2D 47(2) 31_664 115 ?
C2D C2A C2D 112(3) 157_775 115 ?
C2D C2A C2D 68(2) 82_646 115 ?
C2D C2A C2B 132(4) . . ?
C2D C2A C2B 132(4) 142_757 . ?
C2D C2A C2B 78(2) 31_664 . ?
C2D C2A C2B 78(2) 157_775 . ?
C2D C2A C2B 34.1(13) 82_646 . ?
C2D C2A C2B 34.1(13) 115 . ?
C2D C2A C2B 78(2) . 82_646 ?
C2D C2A C2B 34.1(13) 142_757 82_646 ?
C2D C2A C2B 34.1(13) 31_664 82_646 ?
C2D C2A C2B 132(4) 157_775 82_646 ?
C2D C2A C2B 132(4) 82_646 82_646 ?
C2D C2A C2B 78(2) 115 82_646 ?
C2B C2A C2B 103(3) . 82_646 ?
C2D C2A C2B 34.1(13) . 77_545 ?
C2D C2A C2B 78(2) 142_757 77_545 ?
C2D C2A C2B 132(4) 31_664 77_545 ?
C2D C2A C2B 34.1(13) 157_775 77_545 ?
C2D C2A C2B 78(2) 82_646 77_545 ?
C2D C2A C2B 132(4) 115 77_545 ?
C2B C2A C2B 103(3) . 77_545 ?
C2B C2A C2B 103(3) 82_646 77_545 ?
C2D C2A C2C 115(3) . . ?
C2D C2A C2C 75.9(19) 142_757 . ?
C2D C2A C2C 16.2(19) 31_664 . ?
C2D C2A C2C 130(4) 157_775 . ?
C2D C2A C2C 97(2) 82_646 . ?
C2D C2A C2C 36(2) 115 . ?
C2B C2A C2C 64.0(14) . . ?
C2B C2A C2C 42.0(11) 82_646 . ?
C2B C2A C2C 125(3) 77_545 . ?
C2D C2A C2C 36(2) . 76_456 ?
C2D C2A C2C 16.2(19) 142_757 76_456 ?
C2D C2A C2C 75.9(19) 31_664 76_456 ?
C2D C2A C2C 97(2) 157_775 76_456 ?
C2D C2A C2C 130(4) 82_646 76_456 ?
C2D C2A C2C 115(3) 115 76_456 ?
C2B C2A C2C 125(3) . 76_456 ?
C2B C2A C2C 42.0(11) 82_646 76_456 ?
C2B C2A C2C 64.0(14) 77_545 76_456 ?
C2C C2A C2C 80.3(19) . 76_456 ?
C2D C2A C2C 75.9(19) . 35_556 ?
C2D C2A C2C 115(3) 142_757 35_556 ?
C2D C2A C2C 130(4) 31_664 35_556 ?
C2D C2A C2C 16.2(19) 157_775 35_556 ?
C2D C2A C2C 36(2) 82_646 35_556 ?
C2D C2A C2C 97(2) 115 35_556 ?
C2B C2A C2C 64.0(14) . 35_556 ?
C2B C2A C2C 125(3) 82_646 35_556 ?
C2B C2A C2C 42.0(11) 77_545 35_556 ?
C2C C2A C2C 114(2) . 35_556 ?
C2C C2A C2C 99.0(17) 76_456 35_556 ?
C2D C2B C2D 93(3) 115 57_554 ?
C2D C2B C2D 142(7) 115 188_757 ?
C2D C2B C2D 75(3) 57_554 188_757 ?
C2D C2B C2D 75(3) 115 82_646 ?
C2D C2B C2D 142(7) 57_554 82_646 ?
C2D C2B C2D 93(3) 188_757 82_646 ?
C2D C2B C2C 47.3(13) 115 6_566 ?
C2D C2B C2C 47.3(13) 57_554 6_566 ?
C2D C2B C2C 119(3) 188_757 6_566 ?
C2D C2B C2C 119(3) 82_646 6_566 ?
C2D C2B C2C 119(3) 115 31_664 ?
C2D C2B C2C 119(3) 57_554 31_664 ?
C2D C2B C2C 47.3(13) 188_757 31_664 ?
C2D C2B C2C 47.3(13) 82_646 31_664 ?
C2C C2B C2C 144(5) 6_566 31_664 ?
C2D C2B C2A 118(4) 115 27_745 ?
C2D C2B C2A 37.8(16) 57_554 27_745 ?
C2D C2B C2A 37.8(16) 188_757 27_745 ?
C2D C2B C2A 118(4) 82_646 27_745 ?
C2C C2B C2A 81.2(17) 6_566 27_745 ?
C2C C2B C2A 81.2(17) 31_664 27_745 ?
C2D C2B C2A 37.8(16) 115 . ?
C2D C2B C2A 118(4) 57_554 . ?
C2D C2B C2A 118(4) 188_757 . ?
C2D C2B C2A 37.8(16) 82_646 . ?
C2C C2B C2A 81.2(17) 6_566 . ?
C2C C2B C2A 81.2(17) 31_664 . ?
C2A C2B C2A 121(5) 27_745 . ?
C2D C2B C2D 87(3) 115 136_676 ?
C2D C2B C2D 12.3(17) 57_554 136_676 ?
C2D C2B C2D 74(3) 188_757 136_676 ?
C2D C2B C2D 130(5) 82_646 136_676 ?
C2C C2B C2D 45.3(11) 6_566 136_676 ?
C2C C2B C2D 113(3) 31_664 136_676 ?
C2A C2B C2D 36.0(9) 27_745 136_676 ?
C2A C2B C2D 107(3) . 136_676 ?
C2D C2B C2D 12.3(17) 115 31_664 ?
C2D C2B C2D 87(3) 57_554 31_664 ?
C2D C2B C2D 130(5) 188_757 31_664 ?
C2D C2B C2D 74(3) 82_646 31_664 ?
C2C C2B C2D 45.3(11) 6_566 31_664 ?
C2C C2B C2D 113(3) 31_664 31_664 ?
C2A C2B C2D 107(3) 27_745 31_664 ?
C2A C2B C2D 36.0(9) . 31_664 ?
C2D C2B C2D 79(2) 136_676 31_664 ?
C2D C2B C2D 74(3) 115 157_775 ?
C2D C2B C2D 130(5) 57_554 157_775 ?
C2D C2B C2D 87(3) 188_757 157_775 ?
C2D C2B C2D 12.3(17) 82_646 157_775 ?
C2C C2B C2D 113(3) 6_566 157_775 ?
C2C C2B C2D 45.3(11) 31_664 157_775 ?
C2A C2B C2D 107(3) 27_745 157_775 ?
C2A C2B C2D 36.0(9) . 157_775 ?
C2D C2B C2D 118(4) 136_676 157_775 ?
C2D C2B C2D 69.9(19) 31_664 157_775 ?
C2D C2B C2D 130(5) 115 6_566 ?
C2D C2B C2D 74(3) 57_554 6_566 ?
C2D C2B C2D 12.3(17) 188_757 6_566 ?
C2D C2B C2D 87(3) 82_646 6_566 ?
C2C C2B C2D 113(3) 6_566 6_566 ?
C2C C2B C2D 45.3(11) 31_664 6_566 ?
C2A C2B C2D 36.0(9) 27_745 6_566 ?
C2A C2B C2D 107(3) . 6_566 ?
C2D C2B C2D 69.9(19) 136_676 6_566 ?
C2D C2B C2D 118(4) 31_664 6_566 ?
C2D C2B C2D 79(2) 157_775 6_566 ?
C2C C2C C2C 60.00(2) 6_566 12_664 ?
C2C C2C C2D 140.4(19) 6_566 189_765 ?
C2C C2C C2D 92.6(19) 12_664 189_765 ?
C2C C2C C2D 92.6(19) 6_566 31_664 ?
C2C C2C C2D 140.4(19) 12_664 31_664 ?
C2D C2C C2D 93(4) 189_765 31_664 ?
C2C C2C C2D 50.5(16) 6_566 115 ?
C2C C2C C2D 105.0(14) 12_664 115 ?
C2D C2C C2D 124(3) 189_765 115 ?
C2D C2C C2D 42(2) 31_664 115 ?
C2C C2C C2D 105.0(14) 6_566 76_456 ?
C2C C2C C2D 50.5(16) 12_664 76_456 ?
C2D C2C C2D 42(2) 189_765 76_456 ?
C2D C2C C2D 124(3) 31_664 76_456 ?
C2D C2C C2D 127(3) 115 76_456 ?
C2C C2C C2B 133.9(18) 6_566 82_646 ?
C2C C2C C2B 133.9(18) 12_664 82_646 ?
C2D C2C C2B 47.3(18) 189_765 82_646 ?
C2D C2C C2B 47.3(18) 31_664 82_646 ?
C2D C2C C2B 87(2) 115 82_646 ?
C2D C2C C2B 87(2) 76_456 82_646 ?
C2C C2C C2D 22.4(11) 6_566 57_554 ?
C2C C2C C2D 48.3(9) 12_664 57_554 ?
C2D C2C C2D 118(3) 189_765 57_554 ?
C2D C2C C2D 95.4(17) 31_664 57_554 ?
C2D C2C C2D 56.7(18) 115 57_554 ?
C2D C2C C2D 85.2(14) 76_456 57_554 ?
C2B C2C C2D 124(3) 82_646 57_554 ?
C2C C2C C2D 48.3(9) 6_566 136_676 ?
C2C C2C C2D 22.4(11) 12_664 136_676 ?
C2D C2C C2D 95.4(17) 189_765 136_676 ?
C2D C2C C2D 118(3) 31_664 136_676 ?
C2D C2C C2D 85.2(14) 115 136_676 ?
C2D C2C C2D 56.7(18) 76_456 136_676 ?
C2B C2C C2D 124(3) 82_646 136_676 ?
C2D C2C C2D 30.1(16) 57_554 136_676 ?
C2C C2C C2A 122.7(12) 6_566 76_456 ?
C2C C2C C2A 78.8(9) 12_664 76_456 ?
C2D C2C C2A 18(2) 189_765 76_456 ?
C2D C2C C2A 96(2) 31_664 76_456 ?
C2D C2C C2A 117(2) 115 76_456 ?
C2D C2C C2A 30.0(12) 76_456 76_456 ?
C2B C2C C2A 56.7(14) 82_646 76_456 ?
C2D C2C C2A 100.3(14) 57_554 76_456 ?
C2D C2C C2A 78.4(11) 136_676 76_456 ?
C2C C2C C2A 78.8(9) 6_566 . ?
C2C C2C C2A 122.7(12) 12_664 . ?
C2D C2C C2A 96(2) 189_765 . ?
C2D C2C C2A 18(2) 31_664 . ?
C2D C2C C2A 30.0(12) 115 . ?
C2D C2C C2A 117(2) 76_456 . ?
C2B C2C C2A 56.7(14) 82_646 . ?
C2D C2C C2A 78.4(11) 57_554 . ?
C2D C2C C2A 100.3(14) 136_676 . ?
C2A C2C C2A 95(2) 76_456 . ?
C2C C2C C2B 29.7(14) 6_566 . ?
C2C C2C C2B 78.7(7) 12_664 . ?
C2D C2C C2B 125(3) 189_765 . ?
C2D C2C C2B 66.2(17) 31_664 . ?
C2D C2C C2B 26.4(11) 115 . ?
C2D C2C C2B 108.0(19) 76_456 . ?
C2B C2C C2B 104(3) 82_646 . ?
C2D C2C C2B 30.4(7) 57_554 . ?
C2D C2C C2B 59.1(13) 136_676 . ?
C2A C2C C2B 111(2) 76_456 . ?
C2A C2C C2B 50.4(7) . . ?
C2D C2D C2B 153(3) 142_757 77_545 ?
C2D C2D C2C 87.4(19) 142_757 82_646 ?
C2B C2D C2C 85(3) 77_545 82_646 ?
C2D C2D C2A 66.6(12) 142_757 . ?
C2B C2D C2A 108(2) 77_545 . ?
C2C C2D C2A 146(4) 82_646 . ?
C2D C2D C2D 120.006(7) 142_757 157_775 ?
C2B C2D C2D 52.5(14) 77_545 157_775 ?
C2C C2D C2D 133.1(18) 82_646 157_775 ?
C2A C2D C2D 56.2(11) . 157_775 ?
C2D C2D C2C 50.5(16) 142_757 76_456 ?
C2B C2D C2C 118(2) 77_545 76_456 ?
C2C C2D C2C 37(3) 82_646 76_456 ?
C2A C2D C2C 114(3) . 76_456 ?
C2D C2D C2C 145.9(14) 157_775 76_456 ?
C2D C2D C2D 119.999(9) 142_757 182_545 ?
C2B C2D C2D 43.5(16) 77_545 182_545 ?
C2C C2D C2D 43.6(18) 82_646 182_545 ?
C2A C2D C2D 133(3) . 182_545 ?
C2D C2D C2D 90.004(7) 157_775 182_545 ?
C2C C2D C2D 75.0(14) 76_456 182_545 ?
C2D C2D C2C 75.0(8) 142_757 77_545 ?
C2B C2D C2C 92(2) 77_545 77_545 ?
C2C C2D C2C 17.2(14) 82_646 77_545 ?
C2A C2D C2C 129(3) . 77_545 ?
C2D C2D C2C 129.8(12) 157_775 77_545 ?
C2C C2D C2C 26.6(16) 76_456 77_545 ?
C2D C2D C2C 48.3(9) 182_545 77_545 ?
C2D C2D C2D 95.5(12) 142_757 82_646 ?
C2B C2D C2D 74(2) 77_545 82_646 ?
C2C C2D C2D 139.7(18) 82_646 82_646 ?
C2A C2D C2D 33.9(13) . 82_646 ?
C2D C2D C2D 24.5(12) 157_775 82_646 ?
C2C C2D C2D 130(2) 76_456 82_646 ?
C2D C2D C2D 103.9(6) 182_545 82_646 ?
C2C C2D C2D 127.7(14) 77_545 82_646 ?
C2D C2D C2D 35.5(12) 142_757 31_664 ?
C2B C2D C2D 128(3) 77_545 31_664 ?
C2C C2D C2D 114(2) 82_646 31_664 ?
C2A C2D C2D 33.9(13) . 31_664 ?
C2D C2D C2D 84.5(12) 157_775 31_664 ?
C2C C2D C2D 80(2) 76_456 31_664 ?
C2D C2D C2D 125.08(8) 182_545 31_664 ?
C2C C2D C2D 97.5(15) 77_545 31_664 ?
C2D C2D C2D 60.002(5) 82_646 31_664 ?
C2D C2D C2B 14.2(18) 142_757 82_646 ?
C2B C2D C2B 139(5) 77_545 82_646 ?
C2C C2D C2B 83.6(18) 82_646 82_646 ?
C2A C2D C2B 65.7(17) . 82_646 ?
C2D C2D C2B 113.4(12) 157_775 82_646 ?
C2C C2D C2B 48.1(19) 76_456 82_646 ?
C2D C2D C2B 109.4(13) 182_545 82_646 ?
C2C C2D C2B 68.8(9) 77_545 82_646 ?
C2D C2D C2B 89.5(12) 82_646 82_646 ?
C2D C2D C2B 31.9(10) 31_664 82_646 ?
C2D C2D C2D 134.79(12) 142_757 50_664 ?
C2B C2D C2D 19(3) 77_545 50_664 ?
C2C C2D C2D 83(2) 82_646 50_664 ?
C2A C2D C2D 100(2) . 50_664 ?
C2D C2D C2D 50.0(12) 157_775 50_664 ?
C2C C2D C2D 109.4(17) 76_456 50_664 ?
C2D C2D C2D 40.0(12) 182_545 50_664 ?
C2C C2D C2D 84.4(17) 77_545 50_664 ?
C2D C2D C2D 66.4(16) 82_646 50_664 ?
C2D C2D C2D 112.3(12) 31_664 50_664 ?
C2B C2D C2D 120.6(18) 82_646 50_664 ?
 
_refine_diff_density_max    0.303
_refine_diff_density_min   -0.359
_refine_diff_density_rms    0.064



