data_1100169
loop_
_publ_author_name
     'Mohammad Abul-Haj'
     'Miguel Quiros'
     'Juan M. Salas'
_journal_name_full    'Polyhedron'
_journal_volume         23
_journal_page_first     2373
_journal_page_last      2379
_journal_year           2004
_chemical_name_systematic
;
 Tetrakis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidinate-5-one-mu-N3,N4)
dipalladium(II) tetrahydrate
;
_chemical_formula_sum   'C20 H20 N16 O8 Pd2'
_chemical_formula_weight          825.32
_chemical_absolute_configuration  ad
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 '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'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pd'  'Pd'  -0.9988   1.0072
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 2(1) '
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-x, y, -z+1/2'
 'x, -y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
_cell_length_a                    12.864(2)
_cell_length_b                    14.634(2)
_cell_length_c                    30.703(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      5779.7(14)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used      39
_cell_measurement_theta_min        5.14
_cell_measurement_theta_max       12.51
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.897
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3264
_exptl_absorpt_coefficient_mu     1.320
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_T_max  0.6778
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number            3
_diffrn_standards_interval_count   97
_diffrn_standards_decay_%        ?
_diffrn_reflns_number             5360
_diffrn_reflns_av_R_equivalents   0.0649
_diffrn_reflns_av_sigmaI/netI     0.0428
_diffrn_reflns_limit_h_min        -1
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -1
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -1
_diffrn_reflns_limit_l_max        43
_diffrn_reflns_theta_min          2.11
_diffrn_reflns_theta_max          30.01
_reflns_number_total              5222
_reflns_number_gt                 4875
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.12(10)
_refine_ls_number_reflns          5222
_refine_ls_number_parameters      414
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0857
_refine_ls_R_factor_gt            0.0765
_refine_ls_wR_factor_ref          0.1972
_refine_ls_wR_factor_gt           0.1864
_refine_ls_goodness_of_fit_ref    1.256
_refine_ls_restrained_S_all       1.256
_refine_ls_shift/su_max           0.003
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pd1 Pd 0.09834(7) 0.34416(6) 0.26717(3) 0.02683(19) Uani 1 1 d . . .
Pd2 Pd 0.28696(9) 0.0000 0.5000 0.0262(3) Uani 1 2 d S . .
Pd3 Pd 0.07363(10) 0.0000 0.5000 0.0335(3) Uani 1 2 d S . .
N1A N -0.0247(12) 0.1278(9) 0.1455(5) 0.046(3) Uani 1 1 d . . .
C2A C -0.0859(12) 0.1844(10) 0.1646(5) 0.041(3) Uani 1 1 d . . .
H2A H -0.1563 0.1861 0.1578 0.049 Uiso 1 1 d R . .
N3A N -0.0451(9) 0.2415(8) 0.1954(4) 0.030(2) Uani 1 1 d . . .
C3AA C 0.0531(11) 0.2187(9) 0.1950(4) 0.031(3) Uani 1 1 d . . .
N4A N 0.1332(9) 0.2500(7) 0.2201(4) 0.031(2) Uani 1 1 d . . .
C5A C 0.2303(14) 0.2159(10) 0.2148(6) 0.046(4) Uani 1 1 d . . .
O5A O 0.3047(10) 0.2469(8) 0.2354(5) 0.058(3) Uani 1 1 d . . .
C6A C 0.2428(15) 0.1462(13) 0.1818(6) 0.056(5) Uani 1 1 d . . .
H6A H 0.3098 0.1254 0.1762 0.067 Uiso 1 1 d R . .
C7A C 0.1641(14) 0.1111(11) 0.1582(6) 0.052(4) Uani 1 1 d . . .
H7A H 0.1742 0.0628 0.1389 0.062 Uiso 1 1 d R . .
N8A N 0.0679(9) 0.1507(10) 0.1648(4) 0.040(3) Uani 1 1 d . . .
N1B N -0.1931(14) 0.5588(10) 0.3178(6) 0.064(5) Uani 1 1 d . . .
C2B C -0.2101(15) 0.5021(12) 0.2842(5) 0.052(4) Uani 1 1 d . . .
H2B H -0.2711 0.5008 0.2679 0.063 Uiso 1 1 d R . .
N3B N -0.1253(11) 0.4470(7) 0.2761(4) 0.039(3) Uani 1 1 d . . .
C3AB C -0.0548(11) 0.4704(9) 0.3050(4) 0.032(3) Uani 1 1 d . . .
N4B N 0.0406(12) 0.4369(8) 0.3115(4) 0.039(3) Uani 1 1 d . . .
C5B C 0.1011(14) 0.4662(11) 0.3453(5) 0.042(3) Uani 1 1 d . . .
O5B O 0.1862(11) 0.4337(9) 0.3532(4) 0.053(3) Uani 1 1 d . . .
C6B C 0.0510(17) 0.5357(14) 0.3726(5) 0.059(5) Uani 1 1 d . . .
H6B H 0.0843 0.5532 0.3982 0.071 Uiso 1 1 d R . .
C7B C -0.0411(18) 0.5735(13) 0.3630(5) 0.059(5) Uani 1 1 d . . .
H7B H -0.0664 0.6239 0.3782 0.071 Uiso 1 1 d R . .
N8B N -0.0959(14) 0.5358(9) 0.3300(4) 0.050(4) Uani 1 1 d . . .
N1C N 0.062(2) 0.2640(13) 0.4441(7) 0.092(8) Uani 1 1 d . . .
C2C C 0.013(2) 0.1951(15) 0.4623(6) 0.075(8) Uani 1 1 d . . .
H2C H -0.0582 0.1924 0.4675 0.090 Uiso 1 1 d R . .
N3C N 0.0866(14) 0.1281(9) 0.4743(4) 0.053(4) Uani 1 1 d . . .
C3AC C 0.1769(14) 0.1639(10) 0.4643(4) 0.040(4) Uani 1 1 d . . .
N4C N 0.2723(10) 0.1242(8) 0.4692(4) 0.035(2) Uani 1 1 d . . .
C5C C 0.3638(16) 0.1703(10) 0.4592(5) 0.046(4) Uani 1 1 d . . .
O5C O 0.4502(14) 0.1428(11) 0.4644(5) 0.075(4) Uani 1 1 d . . .
C6C C 0.340(2) 0.2615(14) 0.4375(8) 0.079(8) Uani 1 1 d . . .
H6C H 0.3949 0.2938 0.4254 0.094 Uiso 1 1 d R . .
C7C C 0.248(3) 0.2940(14) 0.4327(9) 0.088(9) Uani 1 1 d . . .
H7C H 0.2378 0.3524 0.4215 0.106 Uiso 1 1 d R . .
N8C N 0.1677(19) 0.2455(9) 0.4455(5) 0.068(6) Uani 1 1 d . . .
N1D N 0.2996(9) 0.1392(9) 0.6206(4) 0.043(3) Uani 1 1 d . . .
C2D C 0.3406(12) 0.1077(10) 0.5858(5) 0.040(3) Uani 1 1 d . . .
H2D H 0.4116 0.1118 0.5804 0.049 Uiso 1 1 d R . .
N3D N 0.2735(9) 0.0670(8) 0.5571(4) 0.030(2) Uani 1 1 d . . .
C3AD C 0.1821(12) 0.0747(9) 0.5765(4) 0.033(3) Uani 1 1 d . . .
N4D N 0.0880(11) 0.0487(8) 0.5620(4) 0.038(3) Uani 1 1 d . . .
C5D C 0.0014(12) 0.0577(10) 0.5893(6) 0.040(3) Uani 1 1 d . . .
O5D O -0.0838(9) 0.0319(8) 0.5777(4) 0.056(3) Uani 1 1 d . . .
C6D C 0.0229(16) 0.1028(12) 0.6306(6) 0.052(4) Uani 1 1 d . . .
H6D H -0.0327 0.1117 0.6495 0.063 Uiso 1 1 d R . .
C7D C 0.1150(16) 0.1324(13) 0.6437(5) 0.054(5) Uani 1 1 d . . .
H7D H 0.1247 0.1610 0.6705 0.065 Uiso 1 1 d R . .
N8D N 0.1985(11) 0.1169(10) 0.6149(4) 0.044(3) Uani 1 1 d . . .
O1W O 0.657(2) 0.2174(17) 0.4478(8) 0.129(9) Uani 1 1 d . . .
O2W O 0.3438(16) 0.3923(14) 0.2915(9) 0.125(8) Uani 1 1 d . . .
O3W O 0.499(2) 0.1414(12) 0.2406(6) 0.040(5) Uiso 0.50 1 d P . .
O4W O 0.482(4) 0.518(2) 0.250(2) 0.099(13) Uiso 0.50 1 d P . .
O5W O 0.783(4) 0.084(3) 0.4668(15) 0.178(18) Uiso 0.67 1 d P . .
O6W O 0.569(5) -0.008(8) 0.488(3) 0.15(3) Uiso 0.33 1 d P . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Pd1 0.0296(4) 0.0214(3) 0.0295(4) -0.0001(4) -0.0008(4) -0.0021(4)
Pd2 0.0253(5) 0.0224(5) 0.0308(6) 0.0008(5) 0.000 0.000
Pd3 0.0243(6) 0.0354(7) 0.0409(7) -0.0065(7) 0.000 0.000
N1A 0.052(8) 0.039(7) 0.048(7) -0.009(6) -0.006(7) 0.002(6)
C2A 0.037(7) 0.032(6) 0.055(8) -0.011(6) -0.011(7) 0.001(6)
N3A 0.034(6) 0.031(5) 0.025(5) -0.004(4) -0.001(4) 0.004(5)
C3AA 0.038(7) 0.023(5) 0.032(6) 0.001(5) -0.004(6) 0.004(5)
N4A 0.030(5) 0.021(5) 0.041(6) -0.005(4) 0.005(5) 0.006(4)
C5A 0.049(9) 0.027(6) 0.063(10) 0.000(6) 0.029(8) 0.010(6)
O5A 0.052(7) 0.053(7) 0.070(8) -0.016(6) -0.002(7) 0.014(6)
C6A 0.054(10) 0.052(10) 0.062(10) -0.002(9) 0.024(8) 0.022(9)
C7A 0.051(10) 0.041(8) 0.063(10) -0.007(8) 0.021(8) 0.025(8)
N8A 0.036(6) 0.037(6) 0.046(6) -0.009(6) 0.002(5) 0.010(6)
N1B 0.070(11) 0.047(8) 0.077(11) -0.025(8) 0.037(9) 0.003(8)
C2B 0.074(11) 0.035(7) 0.048(8) 0.001(7) 0.015(8) 0.018(9)
N3B 0.064(9) 0.022(5) 0.032(6) 0.001(4) 0.005(5) 0.004(5)
C3AB 0.035(7) 0.028(6) 0.032(6) -0.004(5) 0.009(5) -0.005(5)
N4B 0.068(9) 0.024(5) 0.024(5) -0.004(4) 0.005(5) -0.007(6)
C5B 0.051(9) 0.041(7) 0.034(6) 0.006(6) -0.004(7) -0.021(8)
O5B 0.055(7) 0.056(7) 0.049(6) 0.004(5) -0.009(6) -0.019(7)
C6B 0.077(13) 0.067(11) 0.033(7) -0.017(8) 0.008(8) -0.029(11)
C7B 0.090(15) 0.058(10) 0.029(7) -0.017(7) 0.020(9) -0.006(11)
N8B 0.075(10) 0.033(6) 0.041(6) -0.010(5) 0.026(7) -0.005(7)
N1C 0.16(2) 0.057(11) 0.057(10) 0.003(9) -0.027(13) 0.060(14)
C2C 0.104(17) 0.075(13) 0.048(9) -0.005(10) -0.029(11) 0.073(14)
N3C 0.083(11) 0.033(6) 0.043(7) -0.013(5) -0.027(8) 0.029(7)
C3AC 0.068(9) 0.031(6) 0.021(5) 0.000(5) -0.009(6) -0.037(7)
N4C 0.046(7) 0.025(5) 0.033(5) 0.003(4) 0.005(5) -0.006(5)
C5C 0.076(11) 0.029(7) 0.034(7) -0.003(5) 0.011(7) -0.023(8)
O5C 0.087(11) 0.066(10) 0.070(9) -0.013(8) 0.011(9) -0.028(9)
C6C 0.12(2) 0.040(10) 0.074(14) 0.014(10) 0.020(15) -0.035(13)
C7C 0.14(3) 0.036(10) 0.088(17) 0.023(10) 0.012(18) 0.007(14)
N8C 0.132(17) 0.026(6) 0.046(8) 0.015(6) -0.010(11) -0.001(10)
N1D 0.028(6) 0.054(8) 0.047(7) -0.017(6) -0.014(5) 0.003(5)
C2D 0.038(8) 0.031(6) 0.053(8) -0.003(6) -0.012(7) -0.001(6)
N3D 0.031(5) 0.029(5) 0.031(5) 0.002(4) 0.001(4) 0.004(5)
C3AD 0.043(7) 0.026(5) 0.031(6) -0.001(5) -0.014(6) 0.003(6)
N4D 0.041(6) 0.028(5) 0.045(6) 0.003(5) 0.008(6) 0.007(5)
C5D 0.033(7) 0.031(7) 0.055(8) 0.007(7) 0.011(6) 0.002(6)
O5D 0.045(6) 0.047(6) 0.076(8) 0.001(6) 0.024(6) 0.007(5)
C6D 0.055(10) 0.047(9) 0.055(10) -0.004(8) 0.017(9) 0.013(8)
C7D 0.069(12) 0.059(11) 0.033(7) -0.001(7) -0.005(8) 0.005(9)
N8D 0.047(8) 0.051(7) 0.032(6) -0.007(5) -0.005(5) 0.007(6)
O1W 0.129(19) 0.132(19) 0.127(19) -0.022(16) 0.028(16) -0.053(17)
O2W 0.088(14) 0.104(14) 0.18(2) -0.022(15) -0.046(15) -0.026(13)
_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
Pd1 N3A 2.012(11) 3 ?
Pd1 N3B 2.037(11) 3 ?
Pd1 N4A 2.045(11) . ?
Pd1 N4B 2.062(12) . ?
Pd1 Pd1 2.7409(19) 3 ?
Pd2 N3D 2.016(11) . ?
Pd2 N3D 2.016(11) 4_556 ?
Pd2 N4C 2.059(11) 4_556 ?
Pd2 N4C 2.059(11) . ?
Pd2 Pd3 2.7441(18) . ?
Pd3 N4D 2.040(13) . ?
Pd3 N4D 2.040(13) 4_556 ?
Pd3 N3C 2.040(14) . ?
Pd3 N3C 2.040(14) 4_556 ?
N1A C2A 1.29(2) . ?
N1A N8A 1.372(19) . ?
C2A N3A 1.366(17) . ?
N3A C3AA 1.307(18) . ?
N3A Pd1 2.012(11) 3 ?
C3AA N4A 1.367(18) . ?
C3AA N8A 1.373(18) . ?
N4A C5A 1.355(19) . ?
C5A O5A 1.23(2) . ?
C5A C6A 1.45(2) . ?
O5A O2W 2.78(2) . ?
O5A O3W 2.94(3) . ?
C6A C7A 1.35(3) . ?
C7A N8A 1.383(18) . ?
N1B C2B 1.34(2) . ?
N1B N8B 1.35(3) . ?
C2B N3B 1.38(2) . ?
N3B C3AB 1.314(19) . ?
N3B Pd1 2.037(11) 3 ?
C3AB N8B 1.336(17) . ?
C3AB N4B 1.34(2) . ?
N4B C5B 1.366(19) . ?
C5B O5B 1.22(2) . ?
C5B C6B 1.47(2) . ?
O5B O2W 2.84(3) . ?
C6B C7B 1.34(3) . ?
C7B N8B 1.35(2) . ?
N1C C2C 1.31(4) . ?
N1C N8C 1.39(3) . ?
C2C N3C 1.413(19) . ?
N3C C3AC 1.31(2) . ?
C3AC N8C 1.332(19) . ?
C3AC N4C 1.37(2) . ?
N4C C5C 1.39(2) . ?
C5C O5C 1.19(2) . ?
C5C C6C 1.52(3) . ?
O5C O6W 2.78(11) . ?
O5C O1W 2.92(3) . ?
C6C C7C 1.28(4) . ?
C7C N8C 1.31(3) . ?
N1D C2D 1.28(2) . ?
N1D N8D 1.353(17) . ?
C2D N3D 1.369(18) . ?
N3D C3AD 1.322(19) . ?
C3AD N4D 1.344(19) . ?
C3AD N8D 1.348(17) . ?
N4D C5D 1.402(19) . ?
C5D O5D 1.21(2) . ?
C5D C6D 1.46(3) . ?
C6D C7D 1.32(3) . ?
C7D N8D 1.41(2) . ?
O1W O5W 2.61(6) . ?
O2W O4W 2.86(6) . ?
O3W O3W 0.58(4) 3_655 ?
O3W N8B 2.94(2) 7_545 ?
O5W O5D 2.76(5) 4_656 ?
O6W O6W 0.80(16) 4_556 ?
O6W O5C 2.90(10) 4_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
N3A Pd1 N3B 169.2(5) 3 3 ?
N3A Pd1 N4A 88.6(5) 3 . ?
N3B Pd1 N4A 90.0(4) 3 . ?
N3A Pd1 N4B 89.5(4) 3 . ?
N3B Pd1 N4B 90.3(5) 3 . ?
N4A Pd1 N4B 171.4(5) . . ?
N3A Pd1 Pd1 84.6(3) 3 3 ?
N3B Pd1 Pd1 84.6(4) 3 3 ?
N4A Pd1 Pd1 86.0(3) . 3 ?
N4B Pd1 Pd1 85.5(4) . 3 ?
N3D Pd2 N3D 170.2(7) . 4_556 ?
N3D Pd2 N4C 91.2(5) . 4_556 ?
N3D Pd2 N4C 87.9(5) 4_556 4_556 ?
N3D Pd2 N4C 87.9(5) . . ?
N3D Pd2 N4C 91.2(5) 4_556 . ?
N4C Pd2 N4C 169.5(7) 4_556 . ?
N3D Pd2 Pd3 85.1(3) . . ?
N3D Pd2 Pd3 85.1(3) 4_556 . ?
N4C Pd2 Pd3 84.8(4) 4_556 . ?
N4C Pd2 Pd3 84.8(4) . . ?
N4D Pd3 N4D 169.6(8) . 4_556 ?
N4D Pd3 N3C 91.9(5) . . ?
N4D Pd3 N3C 87.3(5) 4_556 . ?
N4D Pd3 N3C 87.3(5) . 4_556 ?
N4D Pd3 N3C 91.9(5) 4_556 4_556 ?
N3C Pd3 N3C 170.6(10) . 4_556 ?
N4D Pd3 Pd2 84.8(4) . . ?
N4D Pd3 Pd2 84.8(4) 4_556 . ?
N3C Pd3 Pd2 85.3(5) . . ?
N3C Pd3 Pd2 85.3(5) 4_556 . ?
C2A N1A N8A 100.1(12) . . ?
N1A C2A N3A 118.4(14) . . ?
C3AA N3A C2A 102.1(12) . . ?
C3AA N3A Pd1 121.6(9) . 3 ?
C2A N3A Pd1 136.2(10) . 3 ?
N3A C3AA N4A 129.7(13) . . ?
N3A C3AA N8A 108.9(12) . . ?
N4A C3AA N8A 121.3(12) . . ?
C5A N4A C3AA 120.2(13) . . ?
C5A N4A Pd1 122.4(11) . . ?
C3AA N4A Pd1 117.4(9) . . ?
O5A C5A N4A 121.2(14) . . ?
O5A C5A C6A 122.1(15) . . ?
N4A C5A C6A 116.5(17) . . ?
C5A O5A O2W 137.6(11) . . ?
C5A O5A O3W 119.6(10) . . ?
O2W O5A O3W 102.4(7) . . ?
C7A C6A C5A 124.2(16) . . ?
C6A C7A N8A 115.7(14) . . ?
N1A N8A C3AA 110.5(12) . . ?
N1A N8A C7A 127.6(13) . . ?
C3AA N8A C7A 121.9(14) . . ?
C2B N1B N8B 102.1(14) . . ?
N1B C2B N3B 111.8(17) . . ?
C3AB N3B C2B 105.8(12) . . ?
C3AB N3B Pd1 121.0(11) . 3 ?
C2B N3B Pd1 133.1(12) . 3 ?
N3B C3AB N8B 107.6(14) . . ?
N3B C3AB N4B 129.7(13) . . ?
N8B C3AB N4B 122.6(14) . . ?
C3AB N4B C5B 121.5(13) . . ?
C3AB N4B Pd1 118.2(9) . . ?
C5B N4B Pd1 120.2(12) . . ?
O5B C5B N4B 122.8(16) . . ?
O5B C5B C6B 123.5(15) . . ?
N4B C5B C6B 113.6(16) . . ?
C5B O5B O2W 126.4(11) . . ?
C7B C6B C5B 123.3(16) . . ?
C6B C7B N8B 117.1(17) . . ?
C3AB N8B N1B 112.7(14) . . ?
C3AB N8B C7B 121.2(18) . . ?
N1B N8B C7B 126.1(15) . . ?
C2C N1C N8C 107.8(16) . . ?
N1C C2C N3C 109(2) . . ?
C3AC N3C C2C 104.8(18) . . ?
C3AC N3C Pd3 122.0(11) . . ?
C2C N3C Pd3 133.2(17) . . ?
N3C C3AC N8C 112.4(18) . . ?
N3C C3AC N4C 127.0(12) . . ?
N8C C3AC N4C 120.5(16) . . ?
C3AC N4C C5C 122.1(13) . . ?
C3AC N4C Pd2 120.5(9) . . ?
C5C N4C Pd2 116.9(11) . . ?
O5C C5C N4C 126.6(16) . . ?
O5C C5C C6C 122.9(18) . . ?
N4C C5C C6C 110.4(19) . . ?
C5C O5C O6W 145(2) . . ?
C5C O5C O1W 134.4(14) . . ?
O6W O5C O1W 80.8(19) . . ?
C7C C6C C5C 124(2) . . ?
C6C C7C N8C 119.3(19) . . ?
C7C N8C C3AC 123(2) . . ?
C7C N8C N1C 130.9(19) . . ?
C3AC N8C N1C 106.0(19) . . ?
C2D N1D N8D 101.5(12) . . ?
N1D C2D N3D 115.7(14) . . ?
C3AD N3D C2D 103.6(12) . . ?
C3AD N3D Pd2 120.5(9) . . ?
C2D N3D Pd2 135.8(10) . . ?
N3D C3AD N4D 128.9(12) . . ?
N3D C3AD N8D 107.0(13) . . ?
N4D C3AD N8D 124.0(14) . . ?
C3AD N4D C5D 119.4(13) . . ?
C3AD N4D Pd3 119.3(10) . . ?
C5D N4D Pd3 121.3(11) . . ?
O5D C5D N4D 120.9(16) . . ?
O5D C5D C6D 124.6(15) . . ?
N4D C5D C6D 114.4(14) . . ?
C7D C6D C5D 125.7(16) . . ?
C6D C7D N8D 115.9(15) . . ?
C3AD N8D N1D 112.1(13) . . ?
C3AD N8D C7D 120.3(14) . . ?
N1D N8D C7D 127.6(13) . . ?
O5W O1W O5C 104.3(14) . . ?
O5A O2W O5B 116.5(8) . . ?
O5A O2W O4W 109.0(15) . . ?
O5B O2W O4W 127.2(12) . . ?
O3W O3W N8B 136(4) 3_655 7_545 ?
O3W O3W O5A 95(4) 3_655 . ?
N8B O3W O5A 126.6(8) 7_545 . ?
O1W O5W O5D 137.1(19) . 4_656 ?
O6W O6W O5C 91(10) 4_556 . ?
O6W O6W O5C 73(10) 4_556 4_556 ?
O5C O6W O5C 112(2) . 4_556 ?
_diffrn_measured_fraction_theta_max    0.986
_diffrn_reflns_theta_full              30.01
_diffrn_measured_fraction_theta_full   0.986
_refine_diff_density_max    1.688
_refine_diff_density_min   -1.642
_refine_diff_density_rms    0.210