data_davidbrownite
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_mineral            'davidbrownite' 
_chemical_compound_source         'Rowley mine, AZ'
_chemical_formula_sum
 'C As0.0725 K1.085 N1.41 O12.50 P1.9275 V1.00' 
_chemical_formula_weight          390.34

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K'  'K'   0.2009   0.2494
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'V'  'V'   0.3005   0.5294
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As'  'As'   0.0499   2.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    10.356(6)
_cell_length_b                    8.923(5)
_cell_length_c                    13.486(7)
_cell_angle_alpha                 90
_cell_angle_beta                  92.618(9)
_cell_angle_gamma                 90
_cell_volume                      1244.9(12)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     3578
_cell_measurement_theta_min       3.015
_cell_measurement_theta_max       23.903
_exptl_crystal_description        plate 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_diffrn     2.083          
_exptl_crystal_F_000              763.3
_exptl_crystal_size_max           0.065
_exptl_crystal_size_mid           0.015
_exptl_crystal_size_min           0.006
_exptl_absorpt_coefficient_mu     1.657
_shelx_estimated_absorpt_T_min    0.890
_shelx_estimated_absorpt_T_max    0.989
_diffrn_radiation_probe           'x-ray'
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_type            'MoK\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_measurement_device	  'three-circle diffractometer'
_diffrn_measurement_device_type   'Bruker D8 with CCD'
_diffrn_reflns_number             11060
_diffrn_reflns_av_unetI/netI      0.0522
_diffrn_reflns_av_R_equivalents   0.0681
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.738
_diffrn_reflns_theta_max          27.510
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              2867
_reflns_number_gt                 2062
_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_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0801P)²+0.9668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          2867
_refine_ls_number_parameters      210
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0802
_refine_ls_R_factor_gt            0.0524
_refine_ls_wR_factor_ref          0.1406
_refine_ls_wR_factor_gt           0.1261
_refine_ls_goodness_of_fit_ref    1.042
_refine_ls_restrained_S_all       1.041
_refine_ls_shift/su_max           0.014
_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
A1K K 0.3211(2) 0.3082(3) 0.33579(18) 0.0468(10) Uani 0.342(8) 1 d . . P . .
A1N N 0.3211(2) 0.3082(3) 0.33579(18) 0.0468(10) Uani 0.658(8) 1 d . . P . .
A2K K 0.93380(16) 0.17086(16) 0.30015(10) 0.0386(6) Uani 0.673(7) 1 d . . P . .
A2N N 0.93380(16) 0.17086(16) 0.30015(10) 0.0386(6) Uani 0.327(7) 1 d . . P . .
A3K K 0.4602(9) 0.0792(16) 0.5918(15) 0.157(7) Uani 0.071(11) 1 d . . P . .
A3N N 0.4602(9) 0.0792(16) 0.5918(15) 0.157(7) Uani 0.429(12) 1 d . . P . .
A3O O 0.4602(9) 0.0792(16) 0.5918(15) 0.157(7) Uani 0.21(2) 1 d . . P . .
OWA3 O 0.488(2) 0.161(3) 0.6397(13) 0.060(7) Uani 0.29(2) 1 d . . P . .
V V 0.11410(7) 0.22455(8) 0.55967(5) 0.0196(2) Uani 1 1 d . . . . .
P1 P 0.82394(10) 0.07620(11) 0.56189(7) 0.0197(4) Uani 0.970(4) 1 d . . P . .
As1 As 0.82394(10) 0.07620(11) 0.56189(7) 0.0197(4) Uani 0.030(4) 1 d . . P . .
P2 P 0.33069(10) 0.48018(12) 0.61518(8) 0.0232(4) Uani 0.958(4) 1 d . . P . .
As2 As 0.33069(10) 0.48018(12) 0.61518(8) 0.0232(4) Uani 0.042(4) 1 d . . P . .
C C 0.0167(4) 0.4900(4) 0.4456(3) 0.0192(8) Uani 1 1 d . . . . .
O1 O 0.0755(3) 0.3725(3) 0.4245(2) 0.0234(6) Uani 1 1 d . . . . .
O2 O 0.0185(3) 0.4075(3) 0.6134(2) 0.0229(6) Uani 1 1 d . . . . .
O3 O 0.1939(3) 0.0886(3) 0.4651(3) 0.0327(8) Uani 1 1 d . . . . .
O4 O 0.9409(3) 0.1463(3) 0.5147(2) 0.0226(6) Uani 1 1 d . . . . .
O5 O 0.2979(3) 0.8367(4) 0.4704(3) 0.0534(11) Uani 1 1 d . . . . .
OH6 O 0.8463(4) 0.0828(5) 0.6762(2) 0.0522(11) Uani 1 1 d . . . . .
O7 O 0.3250(3) 0.4614(4) 0.7267(2) 0.0376(8) Uani 1 1 d . . . . .
OH8 O 0.4698(3) 0.5139(4) 0.5870(3) 0.0375(9) Uani 1 1 d . . . . .
O9 O 0.2831(3) 0.3390(4) 0.5595(2) 0.0298(7) Uani 1 1 d . . . . .
OH10 O 0.2410(3) 0.6163(4) 0.5834(3) 0.0394(9) Uani 1 1 d . . . . .
O11 O 0.1346(3) 0.1441(4) 0.6653(2) 0.0343(8) Uani 1 1 d . . . . .
OWA O 0.676(2) 0.1282(17) 0.218(2) 0.103(8) Uani 0.47(3) 1 d . . P . .
OWB O 0.6459(16) 0.119(2) 0.2722(15) 0.067(5) Uani 0.42(3) 1 d . . P . .
OWC O 0.541(3) 0.123(3) 0.361(2) 0.025(9) Uani 0.109(9) 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
A1K OWC 2.82(3) . ?
A1K O7 2.821(5) 4_565 ?
A1K OH8 2.844(4) 3_666 ?
A1K O1 2.917(4) . ?
A1K OWA 2.947(18) 2_655 ?
A1K O11 2.965(4) 4_565 ?
A1K O3 2.972(4) . ?
A1K O9 3.072(4) . ?
A1K OWB 3.161(17) 2_655 ?
A1K OWA3 3.234(18) 4_565 ?
A1K A3K 3.79(2) 4_565 ?
A1K V 3.855(3) . ?
A1K P2 3.938(3) 4_565 ?
A1K P1 4.015(3) 3_656 ?
A1K P2 4.065(3) . ?
A1K P2 4.097(3) 3_666 ?
A1K A2K 4.201(4) 1_455 ?
A1K A3K 4.209(16) . ?
A1K V 4.221(3) 4_565 ?
A2K O2 2.793(3) 4_665 ?
A2K O1 2.824(3) 1_655 ?
A2K OWA 2.867(17) . ?
A2K OH6 2.883(4) 4_565 ?
A2K O4 2.900(3) . ?
A2K O11 2.940(4) 3_656 ?
A2K OWB 3.023(16) . ?
A2K OH10 3.100(4) 3_666 ?
A2K OH6 3.217(5) 3_756 ?
A2K O11 3.272(4) 4_665 ?
A2K O3 3.492(4) 1_655 ?
A2K C 3.541(4) 1_655 ?
A2K C 3.742(4) 2_645 ?
A2K P1 3.767(2) 3_756 ?
A2K P1 3.851(2) . ?
A2K V 3.920(2) 1_655 ?
A2K V 3.928(2) 4_665 ?
A2K V 4.044(2) 3_656 ?
A2K P1 4.047(2) 4_565 ?
A3K OWA3 1.007(19) . ?
A3K OWC 1.91(3) 3_656 ?
A3K O5 2.782(12) 3_666 ?
A3K OWB 2.81(3) 3_656 ?
A3K O9 2.976(12) . ?
A3K A3K 3.00(4) 3_656 ?
A3K O5 3.152(18) 1_545 ?
A3K O3 3.178(13) . ?
A3K OWC 3.28(3) . ?
A3K O7 3.398(15) 2_646 ?
A3K OWA 3.51(3) 3_656 ?
A3K O11 3.604(13) . ?
A3K P1 3.784(15) 3_656 ?
A3K P1 3.807(10) . ?
A3K V 3.818(10) . ?
A3K P2 3.839(15) . ?
OWA3 O5 2.727(19) 3_666 ?
OWA3 O9 2.825(15) . ?
V O11 1.601(3) . ?
V O3 1.969(3) . ?
V O4 1.993(3) 1_455 ?
V O9 2.026(3) . ?
V O2 2.058(3) . ?
V O1 2.272(3) . ?
P1 O3 1.524(3) 3_656 ?
P1 O5 1.528(4) 3_666 ?
P1 O4 1.528(3) . ?
P1 OH6 1.549(4) . ?
P2 O7 1.517(3) . ?
P2 OH8 1.536(3) . ?
P2 O9 1.536(3) . ?
P2 OH10 1.577(4) . ?
C O1 1.252(5) . ?
C O2 1.255(5) 3_566 ?
C C 1.533(8) 3_566 ?
O5 OH10 2.573(5) . ?
OH8 OH8 2.469(7) 3_666 ?
OWA OWB 0.81(2) . ?
OWB OWC 1.66(4) . ?
 
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
OWC A1K O7 62.3(5) . 4_565 ?
OWC A1K OH8 71.6(5) . 3_666 ?
O7 A1K OH8 129.65(14) 4_565 3_666 ?
OWC A1K O1 141.2(6) . . ?
O7 A1K O1 114.53(12) 4_565 . ?
OH8 A1K O1 113.82(12) 3_666 . ?
OWC A1K OWA 125.5(7) . 2_655 ?
O7 A1K OWA 134.2(5) 4_565 2_655 ?
OH8 A1K OWA 62.2(3) 3_666 2_655 ?
O1 A1K OWA 85.9(6) . 2_655 ?
OWC A1K O11 132.3(6) . 4_565 ?
O7 A1K O11 75.07(11) 4_565 4_565 ?
OH8 A1K O11 131.45(14) 3_666 4_565 ?
O1 A1K O11 74.95(11) . 4_565 ?
OWA A1K O11 71.5(3) 2_655 4_565 ?
OWC A1K O3 85.4(6) . . ?
O7 A1K O3 76.17(11) 4_565 . ?
OH8 A1K O3 120.26(13) 3_666 . ?
O1 A1K O3 58.03(10) . . ?
OWA A1K O3 142.5(6) 2_655 . ?
O11 A1K O3 105.02(12) 4_565 . ?
OWC A1K O9 94.1(6) . . ?
O7 A1K O9 126.43(12) 4_565 . ?
OH8 A1K O9 73.76(11) 3_666 . ?
O1 A1K O9 55.00(9) . . ?
OWA A1K O9 99.1(5) 2_655 . ?
O11 A1K O9 129.81(12) 4_565 . ?
O3 A1K O9 53.31(10) . . ?
OWC A1K OWB 117.8(6) . 2_655 ?
O7 A1K OWB 120.3(4) 4_565 2_655 ?
OH8 A1K OWB 65.3(3) 3_666 2_655 ?
O1 A1K OWB 97.5(4) . 2_655 ?
OWA A1K OWB 14.7(4) 2_655 2_655 ?
O11 A1K OWB 66.2(3) 4_565 2_655 ?
O3 A1K OWB 155.5(4) . 2_655 ?
O9 A1K OWB 113.3(4) . 2_655 ?
OWC A1K OWA3 72.1(8) . 4_565 ?
O7 A1K OWA3 68.0(4) 4_565 4_565 ?
OH8 A1K OWA3 80.0(3) 3_666 4_565 ?
O1 A1K OWA3 145.7(5) . 4_565 ?
OWA A1K OWA3 72.8(8) 2_655 4_565 ?
O11 A1K OWA3 73.0(4) 4_565 4_565 ?
O3 A1K OWA3 143.5(4) . 4_565 ?
O9 A1K OWA3 153.1(3) . 4_565 ?
OWB A1K OWA3 58.4(6) 2_655 4_565 ?
OWC A1K A3K 85.7(6) . 4_565 ?
O7 A1K A3K 76.0(2) 4_565 4_565 ?
OH8 A1K A3K 81.76(19) 3_666 4_565 ?
O1 A1K A3K 132.6(2) . 4_565 ?
OWA A1K A3K 61.3(6) 2_655 4_565 ?
O11 A1K A3K 63.15(19) 4_565 4_565 ?
O3 A1K A3K 151.8(2) . 4_565 ?
O9 A1K A3K 154.2(2) . 4_565 ?
OWB A1K A3K 46.6(4) 2_655 4_565 ?
OWA3 A1K A3K 13.8(4) 4_565 4_565 ?
OWC A1K V 105.4(6) . . ?
O7 A1K V 105.37(10) 4_565 . ?
OH8 A1K V 105.24(10) 3_666 . ?
O1 A1K V 35.93(7) . . ?
OWA A1K V 113.1(6) 2_655 . ?
O11 A1K V 105.62(10) 4_565 . ?
O3 A1K V 30.13(6) . . ?
O9 A1K V 31.51(6) . . ?
OWB A1K V 127.3(4) 2_655 . ?
OWA3 A1K V 173.4(3) 4_565 . ?
A3K A1K V 168.2(2) 4_565 . ?
OWC A1K P2 70.3(5) . 4_565 ?
O7 A1K P2 17.71(7) 4_565 4_565 ?
OH8 A1K P2 126.61(10) 3_666 4_565 ?
O1 A1K P2 119.39(9) . 4_565 ?
OWA A1K P2 116.5(5) 2_655 4_565 ?
O11 A1K P2 63.00(8) 4_565 4_565 ?
O3 A1K P2 92.26(9) . 4_565 ?
O9 A1K P2 143.99(10) . 4_565 ?
OWB A1K P2 102.6(4) 2_655 4_565 ?
OWA3 A1K P2 53.5(3) 4_565 4_565 ?
A3K A1K P2 59.6(2) 4_565 4_565 ?
V A1K P2 119.94(7) . 4_565 ?
OWC A1K P1 76.7(5) . 3_656 ?
O7 A1K P1 57.67(9) 4_565 3_656 ?
OH8 A1K P1 129.92(11) 3_666 3_656 ?
O1 A1K P1 71.34(8) . 3_656 ?
OWA A1K P1 157.0(6) 2_655 3_656 ?
O11 A1K P1 98.53(9) 4_565 3_656 ?
O3 A1K P1 18.51(6) . 3_656 ?
O9 A1K P1 70.86(8) . 3_656 ?
OWB A1K P1 163.5(3) 2_655 3_656 ?
OWA3 A1K P1 125.2(4) 4_565 3_656 ?
A3K A1K P1 133.5(2) 4_565 3_656 ?
V A1K P1 48.32(4) . 3_656 ?
P2 A1K P1 73.98(6) 4_565 3_656 ?
OWC A1K P2 97.0(6) . . ?
O7 A1K P2 143.60(11) 4_565 . ?
OH8 A1K P2 57.60(8) 3_666 . ?
O1 A1K P2 62.00(8) . . ?
OWA A1K P2 82.1(5) 2_655 . ?
O11 A1K P2 130.68(10) 4_565 . ?
O3 A1K P2 72.40(9) . . ?
O9 A1K P2 19.10(6) . . ?
OWB A1K P2 95.6(4) 2_655 . ?
OWA3 A1K P2 137.2(3) 4_565 . ?
A3K A1K P2 135.3(2) 4_565 . ?
V A1K P2 48.55(4) . . ?
P2 A1K P2 161.15(8) 4_565 . ?
P1 A1K P2 89.86(6) 3_656 . ?
OWC A1K P2 63.3(5) . 3_666 ?
O7 A1K P2 116.34(10) 4_565 3_666 ?
OH8 A1K P2 14.95(7) 3_666 3_666 ?
O1 A1K P2 128.37(10) . 3_666 ?
OWA A1K P2 64.9(4) 2_655 3_666 ?
O11 A1K P2 126.61(10) 4_565 3_666 ?
O3 A1K P2 128.31(10) . 3_666 ?
O9 A1K P2 87.23(8) . 3_666 ?
OWB A1K P2 63.7(3) 2_655 3_666 ?
OWA3 A1K P2 66.1(3) 4_565 3_666 ?
A3K A1K P2 69.59(18) 4_565 3_666 ?
V A1K P2 118.67(7) . 3_666 ?
P2 A1K P2 111.76(6) 4_565 3_666 ?
P1 A1K P2 132.74(7) 3_656 3_666 ?
P2 A1K P2 72.09(5) . 3_666 ?
OWC A1K A2K 127.2(5) . 1_455 ?
O7 A1K A2K 74.21(9) 4_565 1_455 ?
OH8 A1K A2K 155.77(11) 3_666 1_455 ?
O1 A1K A2K 42.12(7) . 1_455 ?
OWA A1K A2K 105.9(4) 2_655 1_455 ?
O11 A1K A2K 50.83(8) 4_565 1_455 ?
O3 A1K A2K 55.11(8) . 1_455 ?
O9 A1K A2K 88.50(8) . 1_455 ?
OWB A1K A2K 109.0(3) 2_655 1_455 ?
OWA3 A1K A2K 118.3(3) 4_565 1_455 ?
A3K A1K A2K 112.14(18) 4_565 1_455 ?
V A1K A2K 58.05(5) . 1_455 ?
P2 A1K A2K 77.27(5) 4_565 1_455 ?
P1 A1K A2K 54.52(4) 3_656 1_455 ?
P2 A1K A2K 101.47(6) . 1_455 ?
P2 A1K A2K 169.01(8) 3_666 1_455 ?
OWC A1K A3K 51.0(6) . . ?
O7 A1K A3K 90.1(3) 4_565 . ?
OH8 A1K A3K 75.2(2) 3_666 . ?
O1 A1K A3K 91.8(2) . . ?
OWA A1K A3K 131.8(4) 2_655 . ?
O11 A1K A3K 153.1(2) 4_565 . ?
O3 A1K A3K 48.90(17) . . ?
O9 A1K A3K 45.0(3) . . ?
OWB A1K A3K 139.9(4) 2_655 . ?
OWA3 A1K A3K 122.5(4) 4_565 . ?
A3K A1K A3K 135.4(3) 4_565 . ?
V A1K A3K 56.30(19) . . ?
P2 A1K A3K 106.4(3) 4_565 . ?
P1 A1K A3K 54.73(18) 3_656 . ?
P2 A1K A3K 55.3(3) . . ?
P2 A1K A3K 79.97(16) 3_666 . ?
A2K A1K A3K 103.96(16) 1_455 . ?
OWC A1K V 116.3(5) . 4_565 ?
O7 A1K V 59.98(9) 4_565 4_565 ?
OH8 A1K V 135.17(11) 3_666 4_565 ?
O1 A1K V 87.60(9) . 4_565 ?
OWA A1K V 81.9(4) 2_655 4_565 ?
O11 A1K V 16.13(7) 4_565 4_565 ?
O3 A1K V 104.54(10) . 4_565 ?
O9 A1K V 142.15(10) . 4_565 ?
OWB A1K V 73.5(3) 2_655 4_565 ?
OWA3 A1K V 63.5(3) 4_565 4_565 ?
A3K A1K V 56.63(18) 4_565 4_565 ?
V A1K V 113.53(7) . 4_565 ?
P2 A1K V 46.97(4) 4_565 4_565 ?
P1 A1K V 93.50(6) 3_656 4_565 ?
P2 A1K V 146.47(7) . 4_565 ?
P2 A1K V 125.60(6) 3_666 4_565 ?
A2K A1K V 55.60(4) 1_455 4_565 ?
A3K A1K V 146.2(2) . 4_565 ?
O2 A2K O1 121.24(10) 4_665 1_655 ?
O2 A2K OWA 86.8(6) 4_665 . ?
O1 A2K OWA 139.7(5) 1_655 . ?
O2 A2K OH6 76.79(10) 4_665 4_565 ?
O1 A2K OH6 89.99(12) 1_655 4_565 ?
OWA A2K OH6 67.4(4) . 4_565 ?
O2 A2K O4 152.38(10) 4_665 . ?
O1 A2K O4 57.79(9) 1_655 . ?
OWA A2K O4 110.8(6) . . ?
OH6 A2K O4 129.02(10) 4_565 . ?
O2 A2K O11 89.51(10) 4_665 3_656 ?
O1 A2K O11 129.58(10) 1_655 3_656 ?
OWA A2K O11 73.0(3) . 3_656 ?
OH6 A2K O11 138.49(13) 4_565 3_656 ?
O4 A2K O11 76.41(9) . 3_656 ?
O2 A2K OWB 101.4(4) 4_665 . ?
O1 A2K OWB 130.8(3) 1_655 . ?
OWA A2K OWB 15.5(4) . . ?
OH6 A2K OWB 76.2(4) 4_565 . ?
O4 A2K OWB 95.3(4) . . ?
O11 A2K OWB 68.3(4) 3_656 . ?
O2 A2K OH10 145.57(10) 4_665 3_666 ?
O1 A2K OH10 66.97(10) 1_655 3_666 ?
OWA A2K OH10 73.8(6) . 3_666 ?
OH6 A2K OH10 69.59(10) 4_565 3_666 ?
O4 A2K OH10 61.95(9) . 3_666 ?
O11 A2K OH10 110.78(11) 3_656 3_666 ?
OWB A2K OH10 64.0(3) . 3_666 ?
O2 A2K OH6 70.32(9) 4_665 3_756 ?
O1 A2K OH6 92.46(10) 1_655 3_756 ?
OWA A2K OH6 126.0(4) . 3_756 ?
OH6 A2K OH6 142.81(7) 4_565 3_756 ?
O4 A2K OH6 82.07(9) . 3_756 ?
O11 A2K OH6 59.10(10) 3_656 3_756 ?
OWB A2K OH6 126.5(3) . 3_756 ?
OH10 A2K OH6 143.91(10) 3_666 3_756 ?
O2 A2K O11 52.52(9) 4_665 4_665 ?
O1 A2K O11 71.47(9) 1_655 4_665 ?
OWA A2K O11 117.2(5) . 4_665 ?
OH6 A2K O11 58.92(11) 4_565 4_665 ?
O4 A2K O11 127.23(9) . 4_665 ?
O11 A2K O11 137.25(9) 3_656 4_665 ?
OWB A2K O11 131.0(4) . 4_665 ?
OH10 A2K O11 111.91(10) 3_666 4_665 ?
OH6 A2K O11 86.86(10) 3_756 4_665 ?
O2 A2K O3 104.88(10) 4_665 1_655 ?
O1 A2K O3 52.48(8) 1_655 1_655 ?
OWA A2K O3 153.5(4) . 1_655 ?
OH6 A2K O3 137.97(11) 4_565 1_655 ?
O4 A2K O3 50.55(8) . 1_655 ?
O11 A2K O3 83.26(9) 3_656 1_655 ?
OWB A2K O3 140.8(4) . 1_655 ?
OH10 A2K O3 104.92(10) 3_666 1_655 ?
OH6 A2K O3 42.84(8) 3_756 1_655 ?
O11 A2K O3 88.21(9) 4_665 1_655 ?
O2 A2K C 128.50(10) 4_665 1_655 ?
O1 A2K C 18.68(9) 1_655 1_655 ?
OWA A2K C 121.2(5) . 1_655 ?
OH6 A2K C 76.70(12) 4_565 1_655 ?
O4 A2K C 60.90(9) . 1_655 ?
O11 A2K C 137.30(10) 3_656 1_655 ?
OWB A2K C 113.8(3) . 1_655 ?
OH10 A2K C 50.15(10) 3_666 1_655 ?
OH6 A2K C 110.99(11) 3_756 1_655 ?
O11 A2K C 75.98(9) 4_665 1_655 ?
O3 A2K C 69.87(9) 1_655 1_655 ?
O2 A2K C 14.59(9) 4_665 2_645 ?
O1 A2K C 135.38(10) 1_655 2_645 ?
OWA A2K C 76.3(6) . 2_645 ?
OH6 A2K C 82.37(10) 4_565 2_645 ?
O4 A2K C 148.53(10) . 2_645 ?
O11 A2K C 76.82(10) 3_656 2_645 ?
OWB A2K C 89.9(4) . 2_645 ?
OH10 A2K C 145.04(10) 3_666 2_645 ?
OH6 A2K C 70.09(9) 3_756 2_645 ?
O11 A2K C 66.99(9) 4_665 2_645 ?
O3 A2K C 109.91(9) 1_655 2_645 ?
C A2K C 142.91(9) 1_655 2_645 ?
O2 A2K P1 93.97(8) 4_665 3_756 ?
O1 A2K P1 76.31(8) 1_655 3_756 ?
OWA A2K P1 134.4(3) . 3_756 ?
OH6 A2K P1 156.55(10) 4_565 3_756 ?
O4 A2K P1 58.45(7) . 3_756 ?
O11 A2K P1 61.47(7) 3_656 3_756 ?
OWB A2K P1 127.1(4) . 3_756 ?
OH10 A2K P1 119.97(8) 3_666 3_756 ?
OH6 A2K P1 24.01(6) 3_756 3_756 ?
O11 A2K P1 98.28(8) 4_665 3_756 ?
O3 A2K P1 23.85(5) 1_655 3_756 ?
C A2K P1 93.32(8) 1_655 3_756 ?
C A2K P1 94.01(8) 2_645 3_756 ?
O2 A2K P1 152.80(8) 4_665 . ?
O1 A2K P1 76.28(7) 1_655 . ?
OWA A2K P1 90.9(6) . . ?
OH6 A2K P1 126.91(8) 4_565 . ?
O4 A2K P1 20.60(6) . . ?
O11 A2K P1 64.01(7) 3_656 . ?
OWB A2K P1 75.5(4) . . ?
OH10 A2K P1 57.75(7) 3_666 . ?
OH6 A2K P1 89.55(7) 3_756 . ?
O11 A2K P1 147.34(7) 4_665 . ?
O3 A2K P1 67.76(7) 1_655 . ?
C A2K P1 75.11(8) 1_655 . ?
C A2K P1 140.83(8) 2_645 . ?
P1 A2K P1 68.71(4) 3_756 . ?
O2 A2K V 132.77(9) 4_665 1_655 ?
O1 A2K V 34.79(6) 1_655 1_655 ?
OWA A2K V 139.2(6) . 1_655 ?
OH6 A2K V 123.30(10) 4_565 1_655 ?
O4 A2K V 29.41(6) . 1_655 ?
O11 A2K V 94.81(7) 3_656 1_655 ?
OWB A2K V 123.8(4) . 1_655 ?
OH10 A2K V 74.83(8) 3_666 1_655 ?
OH6 A2K V 72.01(7) 3_756 1_655 ?
O11 A2K V 98.37(7) 4_665 1_655 ?
O3 A2K V 30.11(5) 1_655 1_655 ?
C A2K V 46.66(7) 1_655 1_655 ?
C A2K V 139.85(8) 2_645 1_655 ?
P1 A2K V 49.55(3) 3_756 1_655 ?
P1 A2K V 50.00(4) . 1_655 ?
O2 A2K V 30.05(6) 4_665 4_665 ?
O1 A2K V 94.88(8) 1_655 4_665 ?
OWA A2K V 100.5(6) . 4_665 ?
OH6 A2K V 59.25(8) 4_565 4_665 ?
O4 A2K V 148.27(8) . 4_665 ?
O11 A2K V 119.01(8) 3_656 4_665 ?
OWB A2K V 115.9(4) . 4_665 ?
OH10 A2K V 125.68(8) 3_666 4_665 ?
OH6 A2K V 83.57(7) 3_756 4_665 ?
O11 A2K V 23.50(6) 4_665 4_665 ?
O3 A2K V 101.19(8) 1_655 4_665 ?
C A2K V 98.85(8) 1_655 4_665 ?
C A2K V 44.08(7) 2_645 4_665 ?
P1 A2K V 102.47(5) 3_756 4_665 ?
P1 A2K V 168.60(5) . 4_665 ?
V A2K V 118.89(6) 1_655 4_665 ?
O2 A2K V 104.67(8) 4_665 3_656 ?
O1 A2K V 110.47(8) 1_655 3_656 ?
OWA A2K V 86.1(3) . 3_656 ?
OH6 A2K V 153.42(11) 4_565 3_656 ?
O4 A2K V 57.69(6) . 3_656 ?
O11 A2K V 19.36(6) 3_656 3_656 ?
OWB A2K V 77.5(4) . 3_656 ?
OH10 A2K V 102.17(8) 3_666 3_656 ?
OH6 A2K V 56.02(7) 3_756 3_656 ?
O11 A2K V 142.64(8) 4_665 3_656 ?
O3 A2K V 68.05(6) 1_655 3_656 ?
C A2K V 118.33(8) 1_655 3_656 ?
C A2K V 93.59(8) 2_645 3_656 ?
P1 A2K V 49.58(4) 3_756 3_656 ?
P1 A2K V 48.13(3) . 3_656 ?
V A2K V 75.69(4) 1_655 3_656 ?
V A2K V 131.78(4) 4_665 3_656 ?
O2 A2K P1 60.81(7) 4_665 4_565 ?
O1 A2K P1 103.63(8) 1_655 4_565 ?
OWA A2K P1 62.9(4) . 4_565 ?
OH6 A2K P1 17.20(7) 4_565 4_565 ?
O4 A2K P1 145.89(8) . 4_565 ?
O11 A2K P1 126.71(8) 3_656 4_565 ?
OWB A2K P1 75.3(4) . 4_565 ?
OH10 A2K P1 84.89(8) 3_666 4_565 ?
OH6 A2K P1 130.04(7) 3_756 4_565 ?
O11 A2K P1 55.95(7) 4_665 4_565 ?
O3 A2K P1 143.48(7) 1_655 4_565 ?
C A2K P1 92.49(8) 1_655 4_565 ?
C A2K P1 65.31(7) 2_645 4_565 ?
P1 A2K P1 151.07(5) 3_756 4_565 ?
P1 A2K P1 139.98(5) . 4_565 ?
V A2K P1 138.23(5) 1_655 4_565 ?
V A2K P1 48.62(4) 4_665 4_565 ?
V A2K P1 145.25(5) 3_656 4_565 ?
OWA3 A3K OWC 119(2) . 3_656 ?
OWA3 A3K O5 76.4(14) . 3_666 ?
OWC A3K O5 111.9(10) 3_656 3_666 ?
OWA3 A3K OWB 98(2) . 3_656 ?
OWC A3K OWB 35.1(10) 3_656 3_656 ?
O5 A3K OWB 138.7(5) 3_666 3_656 ?
OWA3 A3K O9 71.6(12) . . ?
OWC A3K O9 140.4(10) 3_656 . ?
O5 A3K O9 107.7(4) 3_666 . ?
OWB A3K O9 109.3(6) 3_656 . ?
OWA3 A3K A3K 142.3(18) . 3_656 ?
OWC A3K A3K 80.4(11) 3_656 3_656 ?
O5 A3K A3K 66.0(5) 3_666 3_656 ?
OWB A3K A3K 111.9(8) 3_656 3_656 ?
O9 A3K A3K 115.9(8) . 3_656 ?
OWA3 A3K O5 163.6(18) . 1_545 ?
OWC A3K O5 60.8(8) 3_656 1_545 ?
O5 A3K O5 119.7(7) 3_666 1_545 ?
OWB A3K O5 72.0(4) 3_656 1_545 ?
O9 A3K O5 98.5(4) . 1_545 ?
A3K A3K O5 53.7(5) 3_656 1_545 ?
OWA3 A3K O3 122.7(13) . . ?
OWC A3K O3 100.6(9) 3_656 . ?
O5 A3K O3 127.0(7) 3_666 . ?
OWB A3K O3 90.7(4) 3_656 . ?
O9 A3K O3 52.18(19) . . ?
A3K A3K O3 80.4(6) 3_656 . ?
O5 A3K O3 46.4(2) 1_545 . ?
OWA3 A3K OWC 116.4(17) . . ?
OWC A3K OWC 115.6(12) 3_656 . ?
O5 A3K OWC 53.8(5) 3_666 . ?
OWB A3K OWC 145.0(9) 3_656 . ?
O9 A3K OWC 87.1(6) . . ?
A3K A3K OWC 35.2(6) 3_656 . ?
O5 A3K OWC 75.1(6) 1_545 . ?
O3 A3K OWC 74.9(6) . . ?
OWA3 A3K O7 66.7(12) . 2_646 ?
OWC A3K O7 59.0(8) 3_656 2_646 ?
O5 A3K O7 74.4(3) 3_666 2_646 ?
OWB A3K O7 66.3(4) 3_656 2_646 ?
O9 A3K O7 136.5(7) . 2_646 ?
A3K A3K O7 104.7(5) 3_656 2_646 ?
O5 A3K O7 118.5(4) 1_545 2_646 ?
O3 A3K O7 156.7(5) . 2_646 ?
OWC A3K O7 122.2(6) . 2_646 ?
OWA3 A3K OWA 91.4(19) . 3_656 ?
OWC A3K OWA 41.7(11) 3_656 3_656 ?
O5 A3K OWA 139.5(6) 3_666 3_656 ?
OWB A3K OWA 7.4(5) 3_656 3_656 ?
O9 A3K OWA 104.6(6) . 3_656 ?
A3K A3K OWA 119.3(8) 3_656 3_656 ?
O5 A3K OWA 78.2(4) 1_545 3_656 ?
O3 A3K OWA 92.2(4) . 3_656 ?
OWC A3K OWA 152.2(8) . 3_656 ?
O7 A3K OWA 65.3(4) 2_646 3_656 ?
OWA3 A3K O11 87.0(16) . . ?
OWC A3K O11 92.4(10) 3_656 . ?
O5 A3K O11 155.0(5) 3_666 . ?
OWB A3K O11 61.5(4) 3_656 . ?
O9 A3K O11 48.48(19) . . ?
A3K A3K O11 126.8(7) 3_656 . ?
O5 A3K O11 76.7(2) 1_545 . ?
O3 A3K O11 49.01(16) . . ?
OWC A3K O11 121.6(6) . . ?
O7 A3K O11 116.2(6) 2_646 . ?
OWA A3K O11 58.1(4) 3_656 . ?
OWA3 A3K P1 143.9(14) . 3_656 ?
OWC A3K P1 79.5(8) 3_656 3_656 ?
O5 A3K P1 128.5(7) 3_666 3_656 ?
OWB A3K P1 79.0(4) 3_656 3_656 ?
O9 A3K P1 75.3(3) . 3_656 ?
A3K A3K P1 67.1(5) 3_656 3_656 ?
O5 A3K P1 23.23(12) 1_545 3_656 ?
O3 A3K P1 23.26(13) . 3_656 ?
OWC A3K P1 75.6(6) . 3_656 ?
O7 A3K P1 138.4(4) 2_646 3_656 ?
OWA A3K P1 83.0(3) 3_656 3_656 ?
O11 A3K P1 59.72(17) . 3_656 ?
OWA3 A3K A1K 50.0(17) . 4_566 ?
OWC A3K A1K 87.5(11) 3_656 4_566 ?
O5 A3K A1K 125.0(6) 3_666 4_566 ?
OWB A3K A1K 54.9(5) 3_656 4_566 ?
O9 A3K A1K 70.4(4) . 4_566 ?
A3K A3K A1K 166.4(7) 3_656 4_566 ?
O5 A3K A1K 114.7(4) 1_545 4_566 ?
O3 A3K A1K 96.0(3) . 4_566 ?
OWC A3K A1K 156.2(6) . 4_566 ?
O7 A3K A1K 73.7(4) 2_646 4_566 ?
OWA A3K A1K 47.5(5) 3_656 4_566 ?
O11 A3K A1K 47.2(2) . 4_566 ?
P1 A3K A1K 104.8(3) 3_656 4_566 ?
OWA3 A3K P1 79.6(13) . . ?
OWC A3K P1 92.8(9) 3_656 . ?
O5 A3K P1 20.04(11) 3_666 . ?
OWB A3K P1 118.9(5) 3_656 . ?
O9 A3K P1 126.6(4) . . ?
A3K A3K P1 66.3(4) 3_656 . ?
O5 A3K P1 116.5(5) 1_545 . ?
O3 A3K P1 141.4(6) . . ?
OWC A3K P1 66.7(5) . . ?
O7 A3K P1 57.03(16) 2_646 . ?
OWA A3K P1 120.4(5) 3_656 . ?
O11 A3K P1 166.6(6) . . ?
P1 A3K P1 133.5(6) 3_656 . ?
A1K A3K P1 120.7(5) 4_566 . ?
OWA3 A3K V 93.7(14) . . ?
OWC A3K V 109.8(9) 3_656 . ?
O5 A3K V 136.7(5) 3_666 . ?
OWB A3K V 84.0(4) 3_656 . ?
O9 A3K V 31.74(11) . . ?
A3K A3K V 111.0(7) 3_656 . ?
O5 A3K V 72.5(2) 1_545 . ?
O3 A3K V 31.01(11) . . ?
OWC A3K V 97.5(6) . . ?
O7 A3K V 140.1(6) 2_646 . ?
OWA A3K V 81.7(4) 3_656 . ?
O11 A3K V 24.70(8) . . ?
P1 A3K V 50.20(14) 3_656 . ?
A1K A3K V 67.4(3) 4_566 . ?
P1 A3K V 156.7(4) . . ?
OWA3 A3K P2 50.4(11) . . ?
OWC A3K P2 147.7(12) 3_656 . ?
O5 A3K P2 95.5(4) 3_666 . ?
OWB A3K P2 112.7(6) 3_656 . ?
O9 A3K P2 21.67(14) . . ?
A3K A3K P2 128.1(7) 3_656 . ?
O5 A3K P2 120.2(3) 1_545 . ?
O3 A3K P2 73.8(2) . . ?
OWC A3K P2 94.1(6) . . ?
O7 A3K P2 116.7(6) 2_646 . ?
OWA A3K P2 106.1(6) 3_656 . ?
O11 A3K P2 59.5(2) . . ?
P1 A3K P2 96.9(2) 3_656 . ?
A1K A3K P2 62.2(3) 4_566 . ?
P1 A3K P2 111.5(3) . . ?
V A3K P2 50.43(15) . . ?
OWA3 A3K A1K 104.6(13) . . ?
OWC A3K A1K 136.2(11) 3_656 . ?
O5 A3K A1K 84.3(4) 3_666 . ?
OWB A3K A1K 135.4(5) 3_656 . ?
O9 A3K A1K 46.9(2) . . ?
A3K A3K A1K 69.4(6) 3_656 . ?
O5 A3K A1K 75.7(4) 1_545 . ?
O3 A3K A1K 44.8(2) . . ?
OWC A3K A1K 42.0(5) . . ?
O7 A3K A1K 158.3(4) 2_646 . ?
OWA A3K A1K 136.1(4) 3_656 . ?
O11 A3K A1K 81.9(2) . . ?
P1 A3K A1K 60.0(2) 3_656 . ?
A1K A3K A1K 117.0(3) 4_566 . ?
P1 A3K A1K 102.7(4) . . ?
V A3K A1K 57.16(17) . . ?
P2 A3K A1K 60.47(18) . . ?
A3K OWA3 O5 82.5(14) . 3_666 ?
A3K OWA3 O9 88.6(13) . . ?
O5 OWA3 O9 113.7(6) 3_666 . ?
A3K OWA3 A1K 116(2) . 4_566 ?
O5 OWA3 A1K 157.3(9) 3_666 4_566 ?
O9 OWA3 A1K 81.2(4) . 4_566 ?
O11 V O3 104.91(17) . . ?
O11 V O4 101.21(15) . 1_455 ?
O3 V O4 89.16(13) . 1_455 ?
O11 V O9 98.49(15) . . ?
O3 V O9 85.52(13) . . ?
O4 V O9 160.29(13) 1_455 . ?
O11 V O2 95.09(15) . . ?
O3 V O2 160.00(13) . . ?
O4 V O2 86.82(12) 1_455 . ?
O9 V O2 91.72(13) . . ?
O11 V O1 170.50(15) . . ?
O3 V O1 84.37(13) . . ?
O4 V O1 80.61(11) 1_455 . ?
O9 V O1 80.00(12) . . ?
O2 V O1 75.64(11) . . ?
O11 V A3K 70.2(3) . . ?
O3 V A3K 56.3(3) . . ?
O4 V A3K 137.9(3) 1_455 . ?
O9 V A3K 50.6(2) . . ?
O2 V A3K 133.9(3) . . ?
O1 V A3K 114.7(3) . . ?
O11 V A1K 136.71(13) . . ?
O3 V A1K 49.25(10) . . ?
O4 V A1K 110.77(9) 1_455 . ?
O9 V A1K 52.42(10) . . ?
O2 V A1K 114.58(9) . . ?
O1 V A1K 48.89(9) . . ?
A3K V A1K 66.5(3) . . ?
O11 V A2K 141.09(13) . 1_455 ?
O3 V A2K 62.83(11) . 1_455 ?
O4 V A2K 45.60(8) 1_455 1_455 ?
O9 V A2K 115.89(10) . 1_455 ?
O2 V A2K 101.21(9) . 1_455 ?
O1 V A2K 45.20(8) . 1_455 ?
A3K V A2K 117.8(3) . 1_455 ?
A1K V A2K 65.40(6) . 1_455 ?
O11 V A2K 54.59(13) . 4_466 ?
O3 V A2K 155.57(10) . 4_466 ?
O4 V A2K 83.07(9) 1_455 4_466 ?
O9 V A2K 108.93(10) . 4_466 ?
O2 V A2K 42.80(8) . 4_466 ?
O1 V A2K 116.86(8) . 4_466 ?
A3K V A2K 117.8(3) . 4_466 ?
A1K V A2K 154.56(5) . 4_466 ?
A2K V A2K 122.76(6) 1_455 4_466 ?
O11 V A2K 37.51(12) . 3_656 ?
O3 V A2K 80.17(10) . 3_656 ?
O4 V A2K 73.05(9) 1_455 3_656 ?
O9 V A2K 124.38(10) . 3_656 ?
O2 V A2K 117.13(9) . 3_656 ?
O1 V A2K 149.48(8) . 3_656 ?
A3K V A2K 77.6(2) . 3_656 ?
A1K V A2K 128.28(5) . 3_656 ?
A2K V A2K 104.31(4) 1_455 3_656 ?
A2K V A2K 75.42(3) 4_466 3_656 ?
O11 V A1K 30.96(12) . 4_566 ?
O3 V A1K 108.50(12) . 4_566 ?
O4 V A1K 131.12(9) 1_455 4_566 ?
O9 V A1K 68.42(10) . 4_566 ?
O2 V A1K 88.70(9) . 4_566 ?
O1 V A1K 144.28(9) . 4_566 ?
A3K V A1K 55.9(3) . 4_566 ?
A1K V A1K 115.22(7) . 4_566 ?
A2K V A1K 168.84(5) 1_455 4_566 ?
A2K V A1K 61.94(6) 4_466 4_566 ?
A2K V A1K 66.13(5) 3_656 4_566 ?
O3 P1 O5 109.5(2) 3_656 3_666 ?
O3 P1 O4 112.65(17) 3_656 . ?
O5 P1 O4 109.48(18) 3_666 . ?
O3 P1 OH6 106.6(2) 3_656 . ?
O5 P1 OH6 110.3(2) 3_666 . ?
O4 P1 OH6 108.27(18) . . ?
O3 P1 A2K 67.92(14) 3_656 3_756 ?
O5 P1 A2K 163.93(15) 3_666 3_756 ?
O4 P1 A2K 85.54(12) . 3_756 ?
OH6 P1 A2K 57.67(18) . 3_756 ?
O3 P1 A3K 55.5(2) 3_656 3_656 ?
O5 P1 A3K 54.5(3) 3_666 3_656 ?
O4 P1 A3K 122.3(3) . 3_656 ?
OH6 P1 A3K 129.5(3) . 3_656 ?
A2K P1 A3K 122.7(2) 3_756 3_656 ?
O3 P1 A3K 85.6(3) 3_656 . ?
O5 P1 A3K 38.6(2) 3_666 . ?
O4 P1 A3K 148.1(2) . . ?
OH6 P1 A3K 89.9(4) . . ?
A2K P1 A3K 126.3(2) 3_756 . ?
A3K P1 A3K 46.5(6) 3_656 . ?
O3 P1 A2K 91.73(13) 3_656 . ?
O5 P1 A2K 84.38(16) 3_666 . ?
O4 P1 A2K 41.89(11) . . ?
OH6 P1 A2K 150.06(14) . . ?
A2K P1 A2K 111.29(4) 3_756 . ?
A3K P1 A2K 80.4(3) 3_656 . ?
A3K P1 A2K 115.5(3) . . ?
O3 P1 A1K 38.24(13) 3_656 3_656 ?
O5 P1 A1K 102.44(15) 3_666 3_656 ?
O4 P1 A1K 144.02(12) . 3_656 ?
OH6 P1 A1K 74.44(15) . 3_656 ?
A2K P1 A1K 65.26(6) 3_756 3_656 ?
A3K P1 A1K 65.3(2) 3_656 3_656 ?
A3K P1 A1K 65.3(2) . 3_656 ?
A2K P1 A1K 129.29(5) . 3_656 ?
O3 P1 A2K 138.97(15) 3_656 4_566 ?
O5 P1 A2K 98.10(19) 3_666 4_566 ?
O4 P1 A2K 84.42(12) . 4_566 ?
OH6 P1 A2K 33.39(15) . 4_566 ?
A2K P1 A2K 77.14(4) 3_756 4_566 ?
A3K P1 A2K 145.3(3) 3_656 4_566 ?
A3K P1 A2K 99.0(3) . 4_566 ?
A2K P1 A2K 121.42(5) . 4_566 ?
A1K P1 A2K 107.44(6) 3_656 4_566 ?
O7 P2 OH8 110.2(2) . . ?
O7 P2 O9 111.6(2) . . ?
OH8 P2 O9 108.87(18) . . ?
O7 P2 OH10 107.79(19) . . ?
OH8 P2 OH10 109.2(2) . . ?
O9 P2 OH10 109.10(19) . . ?
O7 P2 A3K 90.4(3) . . ?
OH8 P2 A3K 80.1(2) . . ?
O9 P2 A3K 45.7(3) . . ?
OH10 P2 A3K 154.1(3) . . ?
O7 P2 A1K 34.45(15) . 4_566 ?
OH8 P2 A1K 111.78(15) . 4_566 ?
O9 P2 A1K 79.34(14) . 4_566 ?
OH10 P2 A1K 132.36(14) . 4_566 ?
A3K P2 A1K 58.3(3) . 4_566 ?
O7 P2 A1K 151.24(16) . . ?
OH8 P2 A1K 80.10(13) . . ?
O9 P2 A1K 40.86(13) . . ?
OH10 P2 A1K 92.87(15) . . ?
A3K P2 A1K 64.3(3) . . ?
A1K P2 A1K 116.95(5) 4_566 . ?
O7 P2 A1K 87.96(15) . 3_666 ?
OH8 P2 A1K 28.52(13) . 3_666 ?
O9 P2 A1K 135.82(13) . 3_666 ?
OH10 P2 A1K 101.07(15) . 3_666 ?
A3K P2 A1K 97.74(17) . 3_666 ?
A1K P2 A1K 103.39(4) 4_566 3_666 ?
A1K P2 A1K 107.91(5) . 3_666 ?
O1 C O2 126.6(4) . 3_566 ?
O1 C C 116.6(4) . 3_566 ?
O2 C C 116.8(4) 3_566 3_566 ?
O1 C A2K 46.3(2) . 1_455 ?
O2 C A2K 100.3(2) 3_566 1_455 ?
C C A2K 124.3(3) 3_566 1_455 ?
O1 C A2K 94.1(2) . 2_655 ?
O2 C A2K 34.10(19) 3_566 2_655 ?
C C A2K 147.5(3) 3_566 2_655 ?
A2K C A2K 84.02(9) 1_455 2_655 ?
C O1 V 111.9(3) . . ?
C O1 A2K 115.1(2) . 1_455 ?
V O1 A2K 100.01(11) . 1_455 ?
C O1 A1K 134.5(3) . . ?
V O1 A1K 95.17(11) . . ?
A2K O1 A1K 94.04(10) 1_455 . ?
C O2 V 119.0(3) 3_566 . ?
C O2 A2K 131.3(3) 3_566 4_466 ?
V O2 A2K 107.15(12) . 4_466 ?
P1 O3 V 134.38(19) 3_656 . ?
P1 O3 A1K 123.25(17) 3_656 . ?
V O3 A1K 100.61(13) . . ?
P1 O3 A3K 101.3(3) 3_656 . ?
V O3 A3K 92.7(4) . . ?
A1K O3 A3K 86.3(3) . . ?
P1 O3 A2K 88.23(15) 3_656 1_455 ?
V O3 A2K 87.07(12) . 1_455 ?
A1K O3 A2K 80.63(10) . 1_455 ?
A3K O3 A2K 166.7(3) . 1_455 ?
P1 O4 V 137.44(18) . 1_655 ?
P1 O4 A2K 117.51(15) . . ?
V O4 A2K 104.98(11) 1_655 . ?
P1 O5 OH10 110.4(2) 3_666 . ?
P1 O5 A3K 121.4(3) 3_666 3_666 ?
OH10 O5 A3K 128.2(3) . 3_666 ?
P1 O5 A3K 102.3(3) 3_666 1_565 ?
OH10 O5 A3K 110.3(3) . 1_565 ?
A3K O5 A3K 60.3(7) 3_666 1_565 ?
P1 OH6 A2K 129.4(2) . 4_566 ?
P1 OH6 A2K 98.33(19) . 3_756 ?
A2K OH6 A2K 106.05(13) 4_566 3_756 ?
P2 O7 OH6 122.1(2) . 2_656 ?
P2 O7 A1K 127.8(2) . 4_566 ?
OH6 O7 A1K 93.95(15) 2_656 4_566 ?
P2 O7 A3K 128.8(4) . 2_656 ?
OH6 O7 A3K 86.9(3) 2_656 2_656 ?
A1K O7 A3K 85.0(3) 4_566 2_656 ?
P2 OH8 OH8 119.8(2) . 3_666 ?
P2 OH8 A1K 136.53(19) . 3_666 ?
OH8 OH8 A1K 100.50(18) 3_666 3_666 ?
P2 O9 V 132.11(19) . . ?
P2 O9 OWA3 93.2(6) . . ?
V O9 OWA3 110.4(6) . . ?
P2 O9 A3K 112.7(4) . . ?
V O9 A3K 97.7(3) . . ?
OWA3 O9 A3K 19.8(4) . . ?
P2 O9 A1K 120.04(17) . . ?
V O9 A1K 96.07(12) . . ?
OWA3 O9 A1K 101.4(4) . . ?
A3K O9 A1K 88.2(4) . . ?
P2 OH10 O5 127.0(2) . . ?
P2 OH10 A2K 133.24(19) . 3_666 ?
O5 OH10 A2K 89.24(14) . 3_666 ?
V O11 A2K 123.13(17) . 3_656 ?
V O11 A1K 132.92(18) . 4_566 ?
A2K O11 A1K 99.64(11) 3_656 4_566 ?
V O11 A2K 101.90(15) . 4_466 ?
A2K O11 A2K 103.32(10) 3_656 4_466 ?
A1K O11 A2K 84.53(11) 4_566 4_466 ?
V O11 A3K 85.1(3) . . ?
A2K O11 A3K 97.2(2) 3_656 . ?
A1K O11 A3K 69.6(3) 4_566 . ?
A2K O11 A3K 149.4(3) 4_466 . ?
OWB OWA A2K 93.3(19) . . ?
OWB OWA A1K 98(2) . 2_645 ?
A2K OWA A1K 101.8(7) . 2_645 ?
OWB OWA OH8 101(2) . 4_565 ?
A2K OWA OH8 155.7(11) . 4_565 ?
A1K OWA OH8 57.2(3) 2_645 4_565 ?
OWB OWA A3K 26.7(19) . 3_656 ?
A2K OWA A3K 100.8(6) . 3_656 ?
A1K OWA A3K 71.2(5) 2_645 3_656 ?
OH8 OWA A3K 84.7(6) 4_565 3_656 ?
OWA OWB OWC 161(3) . . ?
OWA OWB A3K 146(2) . 3_656 ?
OWC OWB A3K 41.5(10) . 3_656 ?
OWA OWB A2K 71(2) . . ?
OWC OWB A2K 125.6(11) . . ?
A3K OWB A2K 115.3(6) 3_656 . ?
OWA OWB A1K 67(2) . 2_645 ?
OWC OWB A1K 116.2(12) . 2_645 ?
A3K OWB A1K 78.5(6) 3_656 2_645 ?
A2K OWB A1K 93.7(5) . 2_645 ?
OWB OWC A3K 103.4(16) . 3_656 ?
OWB OWC O5 101.9(12) . 3_666 ?
A3K OWC O5 82.2(10) 3_656 3_666 ?
OWB OWC A1K 118.4(13) . . ?
A3K OWC A1K 125.2(12) 3_656 . ?
O5 OWC A1K 118.5(10) 3_666 . ?
OWB OWC O7 92.9(12) . 4_565 ?
A3K OWC O7 86.8(9) 3_656 4_565 ?
O5 OWC O7 163.2(11) 3_666 4_565 ?
A1K OWC O7 58.9(5) . 4_565 ?
OWB OWC A3K 152.8(14) . . ?
A3K OWC A3K 64.4(12) 3_656 . ?
O5 OWC A3K 53.9(5) 3_666 . ?
A1K OWC A3K 87.0(8) . . ?
O7 OWC A3K 109.8(9) 4_565 . ?
 
_refine_diff_density_max    0.960
_refine_diff_density_min   -0.514
_refine_diff_density_rms    0.125



