 
data_anthophyllite_p0
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H2.0 Mn0.52 Mg6.48 O24.0 Si8.0'
_chemical_formula_weight          31.31
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 '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'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, y+1/2, -z'
 '-x+1/2, -y, z+1/2'
 '-x, -y, -z'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'
 'x-1/2, y, -z-1/2'
 
_cell_length_a                    18.584(8)
_cell_length_b                    17.989(4)
_cell_length_c                    5.283(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1766.1(11)
_cell_formula_units_Z             4
_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_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     0.118
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              61
_exptl_absorpt_coefficient_mu     0.226
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71070
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             597
_diffrn_reflns_av_R_equivalents   0.0560
_diffrn_reflns_av_sigmaI/netI     0.0915
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          2.26
_diffrn_reflns_theta_max          36.62
_reflns_number_total              428
_reflns_number_gt                 365
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_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^)+(0.0500P)^2^+0.0000P] 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_number_reflns          428
_refine_ls_number_parameters      66
_refine_ls_number_restraints      39
_refine_ls_R_factor_all           0.1066
_refine_ls_R_factor_gt            0.0705
_refine_ls_wR_factor_ref          0.1360
_refine_ls_wR_factor_gt           0.1307
_refine_ls_goodness_of_fit_ref    1.411
_refine_ls_restrained_S_all       1.391
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
M1A Mg 0.1227(8) 0.1636(3) 0.3893(13) 0.0066(7) Uiso 1 1 d D . .
M2A Mg 0.1258(8) 0.0728(3) -0.1135(13) 0.0066(7) Uiso 1 1 d D . .
M3A Mg 0.1260(11) 0.2500 -0.1112(19) 0.0066(7) Uiso 1 2 d SD . .
M4A Mg 0.1240(6) -0.0101(2) 0.3858(10) 0.0088(11) Uiso 0.74 1 d PD . .
M4B Mn 0.1240(6) -0.0101(2) 0.3858(10) 0.0088(11) Uiso 0.26 1 d P . .
T1A Si 0.2308(7) -0.1653(3) -0.4378(9) 0.0050(4) Uiso 1 1 d D . .
T1B Si 0.0181(7) -0.1660(2) 0.2767(9) 0.0050(4) Uiso 1 1 d D . .
T2A Si 0.2279(7) -0.0793(2) 0.0585(9) 0.0050(4) Uiso 1 1 d D . .
T2B Si 0.0240(7) -0.0806(2) -0.2208(9) 0.0050(4) Uiso 1 1 d D . .
O1A O 0.1826(8) 0.1636(6) 0.052(2) 0.0070(6) Uiso 1 1 d D . .
O1B O 0.0685(8) 0.1646(6) -0.280(2) 0.0070(6) Uiso 1 1 d D . .
O2A O 0.1852(8) 0.0768(6) -0.440(2) 0.0070(6) Uiso 1 1 d D . .
O2B O 0.0635(8) 0.0762(5) 0.218(2) 0.0070(6) Uiso 1 1 d D . .
O3A O 0.1822(17) 0.2500 -0.452(3) 0.0070(6) Uiso 1 2 d SD . .
O3B O 0.0653(17) 0.2500 0.224(3) 0.0070(6) Uiso 1 2 d SD . .
O4A O 0.1883(10) -0.0008(5) 0.062(2) 0.0070(6) Uiso 1 1 d D . .
O4B O 0.0658(10) -0.0061(5) -0.2907(19) 0.0070(6) Uiso 1 1 d D . .
O5A O 0.1999(9) -0.1144(5) 0.3265(17) 0.0070(6) Uiso 1 1 d D . .
O5B O 0.0502(9) -0.1112(6) 0.0602(17) 0.0070(6) Uiso 1 1 d D . .
O6A O 0.1994(9) -0.1309(5) -0.1765(17) 0.0070(6) Uiso 1 1 d D . .
O6B O 0.0465(10) -0.1416(5) -0.4443(17) 0.0070(6) Uiso 1 1 d D . .
O7A O 0.2040(14) -0.2500 0.528(3) 0.0070(6) Uiso 1 2 d S . .
O7B O 0.0465(14) -0.2500 0.221(3) 0.0070(6) Uiso 1 2 d SD . .
 
_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
M1A O1B 2.015(15) 1_556 ?
M1A O3B 2.078(19) . ?
M1A O3A 2.08(2) 1_556 ?
M1A O1A 2.099(16) . ?
M1A O2B 2.121(15) . ?
M1A O2A 2.144(15) 1_556 ?
M1A M3A 3.063(12) 1_556 ?
M1A M3A 3.068(12) . ?
M1A M2A 3.094(10) 1_556 ?
M1A M1A 3.109(9) 7_565 ?
M1A M2A 3.119(10) . ?
M2A O4A 1.990(14) . ?
M2A O4B 2.032(14) . ?
M2A O2A 2.052(16) . ?
M2A O2B 2.101(15) . ?
M2A O1A 2.134(15) . ?
M2A O1B 2.153(15) . ?
M2A M4A 3.030(9) . ?
M2A M4B 3.037(9) 1_554 ?
M2A M4A 3.037(9) 1_554 ?
M2A M1A 3.094(10) 1_554 ?
M3A O1A 2.066(15) 7_565 ?
M3A O1A 2.066(15) . ?
M3A O1B 2.073(15) . ?
M3A O1B 2.073(15) 7_565 ?
M3A O3A 2.08(2) . ?
M3A O3B 2.10(2) . ?
M3A M1A 3.063(12) 1_554 ?
M3A M1A 3.063(12) 7_564 ?
M3A M1A 3.068(12) 7_565 ?
M3A M2A 3.188(5) 7_565 ?
M4A O4B 2.024(14) 1_556 ?
M4A O4A 2.091(15) . ?
M4A O2B 2.111(13) . ?
M4A O2A 2.141(13) 1_556 ?
M4A O5A 2.367(15) . ?
M4A T2A 2.875(12) . ?
M4A M2A 3.037(9) 1_556 ?
M4A T2B 3.063(11) 1_556 ?
T1A O1A 1.611(10) 4_554 ?
T1A O7A 1.613(8) 1_554 ?
T1A O6A 1.622(9) . ?
T1A O5A 1.649(9) 1_554 ?
T1A M3A 3.20(2) 6_655 ?
T1A M1A 3.226(16) 4_554 ?
T1B O1B 1.610(10) 5 ?
T1B O5B 1.623(9) . ?
T1B O6B 1.626(8) 1_556 ?
T1B O7B 1.629(8) . ?
T1B M1A 3.156(16) 5_556 ?
T1B M3A 3.20(2) 5 ?
T2A O4A 1.594(9) . ?
T2A O2A 1.615(10) 4 ?
T2A O5A 1.635(8) . ?
T2A O6A 1.638(9) . ?
T2A M2A 3.226(17) 4 ?
T2B O4B 1.593(9) . ?
T2B O2B 1.629(10) 5 ?
T2B O5B 1.656(8) . ?
T2B O6B 1.665(8) . ?
T2B M4A 3.063(11) 1_554 ?
T2B M1A 3.233(17) 5 ?
O1A T1A 1.611(10) 4 ?
O1B T1B 1.610(10) 5 ?
O1B M1A 2.015(15) 1_554 ?
O2A T2A 1.615(10) 4_554 ?
O2A M4B 2.141(13) 1_554 ?
O2A M4A 2.141(13) 1_554 ?
O2A M1A 2.144(15) 1_554 ?
O2B T2B 1.629(10) 5 ?
O3A M1A 2.08(2) 1_554 ?
O3A M1A 2.08(2) 7_564 ?
O3B M1A 2.078(19) 7_565 ?
O4B M4B 2.024(14) 1_554 ?
O4B M4A 2.024(14) 1_554 ?
O5A T1A 1.649(9) 1_556 ?
O6B T1B 1.626(8) 1_554 ?
O7A T1A 1.613(8) 1_556 ?
O7A T1A 1.613(8) 7_556 ?
O7B T1B 1.629(8) 7 ?
 
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
O1B M1A O3B 95.8(8) 1_556 . ?
O1B M1A O3A 84.8(7) 1_556 1_556 ?
O3B M1A O3A 83.3(7) . 1_556 ?
O1B M1A O1A 177.9(9) 1_556 . ?
O3B M1A O1A 85.2(8) . . ?
O3A M1A O1A 93.4(8) 1_556 . ?
O1B M1A O2B 96.7(6) 1_556 . ?
O3B M1A O2B 96.3(8) . . ?
O3A M1A O2B 178.4(8) 1_556 . ?
O1A M1A O2B 85.1(5) . . ?
O1B M1A O2A 85.1(6) 1_556 1_556 ?
O3B M1A O2A 178.0(11) . 1_556 ?
O3A M1A O2A 94.9(8) 1_556 1_556 ?
O1A M1A O2A 93.9(6) . 1_556 ?
O2B M1A O2A 85.4(4) . 1_556 ?
O1B M1A M3A 42.2(5) 1_556 1_556 ?
O3B M1A M3A 89.6(5) . 1_556 ?
O3A M1A M3A 42.6(6) 1_556 1_556 ?
O1A M1A M3A 136.0(6) . 1_556 ?
O2B M1A M3A 138.9(7) . 1_556 ?
O2A M1A M3A 89.8(5) 1_556 1_556 ?
O1B M1A M3A 138.8(6) 1_556 . ?
O3B M1A M3A 43.0(7) . . ?
O3A M1A M3A 87.6(5) 1_556 . ?
O1A M1A M3A 42.1(5) . . ?
O2B M1A M3A 91.1(5) . . ?
O2A M1A M3A 136.0(7) 1_556 . ?
M3A M1A M3A 119.01(15) 1_556 . ?
O1B M1A M2A 43.8(5) 1_556 1_556 ?
O3B M1A M2A 139.6(8) . 1_556 ?
O3A M1A M2A 92.4(5) 1_556 1_556 ?
O1A M1A M2A 135.2(6) . 1_556 ?
O2B M1A M2A 88.9(4) . 1_556 ?
O2A M1A M2A 41.4(4) 1_556 1_556 ?
M3A M1A M2A 62.4(2) 1_556 1_556 ?
M3A M1A M2A 177.4(7) . 1_556 ?
O1B M1A M1A 89.5(3) 1_556 7_565 ?
O3B M1A M1A 41.6(6) . 7_565 ?
O3A M1A M1A 41.8(6) 1_556 7_565 ?
O1A M1A M1A 90.0(3) . 7_565 ?
O2B M1A M1A 137.9(4) . 7_565 ?
O2A M1A M1A 136.7(4) 1_556 7_565 ?
M3A M1A M1A 59.51(15) 1_556 7_565 ?
M3A M1A M1A 59.56(15) . 7_565 ?
M2A M1A M1A 121.88(15) 1_556 7_565 ?
O1B M1A M2A 138.7(6) 1_556 . ?
O3B M1A M2A 92.5(5) . . ?
O3A M1A M2A 136.3(9) 1_556 . ?
O1A M1A M2A 43.0(4) . . ?
O2B M1A M2A 42.1(4) . . ?
O2A M1A M2A 88.0(4) 1_556 . ?
M3A M1A M2A 177.5(7) 1_556 . ?
M3A M1A M2A 62.0(2) . . ?
M2A M1A M2A 116.5(2) 1_556 . ?
M1A M1A M2A 121.59(15) 7_565 . ?
O4A M2A O4B 94.1(6) . . ?
O4A M2A O2A 95.9(7) . . ?
O4B M2A O2A 86.1(6) . . ?
O4A M2A O2B 87.2(6) . . ?
O4B M2A O2B 95.9(7) . . ?
O2A M2A O2B 176.2(5) . . ?
O4A M2A O1A 91.6(8) . . ?
O4B M2A O1A 174.3(8) . . ?
O2A M2A O1A 93.0(6) . . ?
O2B M2A O1A 84.7(5) . . ?
O4A M2A O1B 171.5(8) . . ?
O4B M2A O1B 94.4(7) . . ?
O2A M2A O1B 83.9(6) . . ?
O2B M2A O1B 92.7(6) . . ?
O1A M2A O1B 79.9(4) . . ?
O4A M2A M4A 43.4(5) . . ?
O4B M2A M4A 93.0(4) . . ?
O2A M2A M4A 139.1(6) . . ?
O2B M2A M4A 44.1(4) . . ?
O1A M2A M4A 91.4(4) . . ?
O1B M2A M4A 136.7(6) . . ?
O4A M2A M4B 95.0(4) . 1_554 ?
O4B M2A M4B 41.4(4) . 1_554 ?
O2A M2A M4B 44.8(4) . 1_554 ?
O2B M2A M4B 137.3(6) . 1_554 ?
O1A M2A M4B 137.7(6) . 1_554 ?
O1B M2A M4B 90.9(4) . 1_554 ?
M4A M2A M4B 121.1(2) . 1_554 ?
O4A M2A M4A 95.0(4) . 1_554 ?
O4B M2A M4A 41.4(4) . 1_554 ?
O2A M2A M4A 44.8(4) . 1_554 ?
O2B M2A M4A 137.3(6) . 1_554 ?
O1A M2A M4A 137.7(6) . 1_554 ?
O1B M2A M4A 90.9(4) . 1_554 ?
M4A M2A M4A 121.1(2) . 1_554 ?
M4B M2A M4A 0.00(16) 1_554 1_554 ?
O4A M2A M1A 139.3(8) . 1_554 ?
O4B M2A M1A 88.1(4) . 1_554 ?
O2A M2A M1A 43.7(5) . 1_554 ?
O2B M2A M1A 133.0(6) . 1_554 ?
O1A M2A M1A 87.3(4) . 1_554 ?
O1B M2A M1A 40.4(4) . 1_554 ?
M4A M2A M1A 177.0(5) . 1_554 ?
M4B M2A M1A 61.3(2) 1_554 1_554 ?
M4A M2A M1A 61.3(2) 1_554 1_554 ?
O4A M2A M1A 87.8(5) . . ?
O4B M2A M1A 138.4(7) . . ?
O2A M2A M1A 135.1(6) . . ?
O2B M2A M1A 42.6(4) . . ?
O1A M2A M1A 42.1(4) . . ?
O1B M2A M1A 86.4(4) . . ?
M4A M2A M1A 61.1(2) . . ?
M4B M2A M1A 177.2(5) 1_554 . ?
M4A M2A M1A 177.2(5) 1_554 . ?
M1A M2A M1A 116.5(2) 1_554 . ?
O1A M3A O1A 97.5(11) 7_565 . ?
O1A M3A O1B 179.0(8) 7_565 . ?
O1A M3A O1B 83.4(4) . . ?
O1A M3A O1B 83.4(4) 7_565 7_565 ?
O1A M3A O1B 179.0(8) . 7_565 ?
O1B M3A O1B 95.6(10) . 7_565 ?
O1A M3A O3A 96.1(8) 7_565 . ?
O1A M3A O3A 96.1(8) . . ?
O1B M3A O3A 83.4(8) . . ?
O1B M3A O3A 83.4(8) 7_565 . ?
O1A M3A O3B 85.4(8) 7_565 . ?
O1A M3A O3B 85.4(8) . . ?
O1B M3A O3B 95.0(9) . . ?
O1B M3A O3B 95.0(9) 7_565 . ?
O3A M3A O3B 177.6(16) . . ?
O1A M3A M1A 138.8(8) 7_565 1_554 ?
O1A M3A M1A 89.4(4) . 1_554 ?
O1B M3A M1A 40.8(4) . 1_554 ?
O1B M3A M1A 89.7(5) 7_565 1_554 ?
O3A M3A M1A 42.7(6) . 1_554 ?
O3B M3A M1A 135.7(9) . 1_554 ?
O1A M3A M1A 89.4(4) 7_565 7_564 ?
O1A M3A M1A 138.8(8) . 7_564 ?
O1B M3A M1A 89.7(5) . 7_564 ?
O1B M3A M1A 40.8(4) 7_565 7_564 ?
O3A M3A M1A 42.7(6) . 7_564 ?
O3B M3A M1A 135.7(9) . 7_564 ?
M1A M3A M1A 61.0(3) 1_554 7_564 ?
O1A M3A M1A 43.0(4) 7_565 7_565 ?
O1A M3A M1A 91.7(5) . 7_565 ?
O1B M3A M1A 137.4(8) . 7_565 ?
O1B M3A M1A 89.2(4) 7_565 7_565 ?
O3A M3A M1A 139.1(7) . 7_565 ?
O3B M3A M1A 42.5(6) . 7_565 ?
M1A M3A M1A 177.7(10) 1_554 7_565 ?
M1A M3A M1A 119.01(15) 7_564 7_565 ?
O1A M3A M1A 91.7(5) 7_565 . ?
O1A M3A M1A 43.0(4) . . ?
O1B M3A M1A 89.2(4) . . ?
O1B M3A M1A 137.4(8) 7_565 . ?
O3A M3A M1A 139.1(7) . . ?
O3B M3A M1A 42.5(6) . . ?
M1A M3A M1A 119.01(15) 1_554 . ?
M1A M3A M1A 177.7(10) 7_564 . ?
M1A M3A M1A 60.9(3) 7_565 . ?
O1A M3A M2A 138.9(8) 7_565 . ?
O1A M3A M2A 41.4(4) . . ?
O1B M3A M2A 42.0(4) . . ?
O1B M3A M2A 137.6(8) 7_565 . ?
O3A M3A M2A 89.8(3) . . ?
O3B M3A M2A 90.2(3) . . ?
M1A M3A M2A 59.28(19) 1_554 . ?
M1A M3A M2A 120.3(3) 7_564 . ?
M1A M3A M2A 120.7(3) 7_565 . ?
M1A M3A M2A 59.78(18) . . ?
O1A M3A M2A 41.4(4) 7_565 7_565 ?
O1A M3A M2A 138.9(8) . 7_565 ?
O1B M3A M2A 137.6(8) . 7_565 ?
O1B M3A M2A 42.0(4) 7_565 7_565 ?
O3A M3A M2A 89.8(3) . 7_565 ?
O3B M3A M2A 90.2(3) . 7_565 ?
M1A M3A M2A 120.3(3) 1_554 7_565 ?
M1A M3A M2A 59.28(19) 7_564 7_565 ?
M1A M3A M2A 59.78(18) 7_565 7_565 ?
M1A M3A M2A 120.7(3) . 7_565 ?
M2A M3A M2A 179.5(5) . 7_565 ?
O4B M4A O4A 172.8(5) 1_556 . ?
O4B M4A O2B 92.5(6) 1_556 . ?
O4A M4A O2B 84.4(5) . . ?
O4B M4A O2A 84.0(5) 1_556 1_556 ?
O4A M4A O2A 89.3(6) . 1_556 ?
O2B M4A O2A 85.7(4) . 1_556 ?
O4B M4A O5A 117.3(5) 1_556 . ?
O4A M4A O5A 67.4(4) . . ?
O2B M4A O5A 147.6(5) . . ?
O2A M4A O5A 108.6(8) 1_556 . ?
O4B M4A T2A 151.9(5) 1_556 . ?
O4A M4A T2A 32.9(3) . . ?
O2B M4A T2A 115.1(4) . . ?
O2A M4A T2A 102.5(5) 1_556 . ?
O5A M4A T2A 34.7(2) . . ?
O4B M4A M2A 136.3(6) 1_556 . ?
O4A M4A M2A 40.8(4) . . ?
O2B M4A M2A 43.9(4) . . ?
O2A M4A M2A 90.5(4) 1_556 . ?
O5A M4A M2A 105.6(4) . . ?
T2A M4A M2A 71.5(3) . . ?
O4B M4A M2A 41.6(4) 1_556 1_556 ?
O4A M4A M2A 131.8(5) . 1_556 ?
O2B M4A M2A 90.6(4) . 1_556 ?
O2A M4A M2A 42.4(4) 1_556 1_556 ?
O5A M4A M2A 119.9(4) . 1_556 ?
T2A M4A M2A 136.8(5) . 1_556 ?
M2A M4A M2A 121.1(2) . 1_556 ?
O4B M4A T2B 28.1(3) 1_556 1_556 ?
O4A M4A T2B 159.1(4) . 1_556 ?
O2B M4A T2B 105.4(5) . 1_556 ?
O2A M4A T2B 109.5(4) 1_556 1_556 ?
O5A M4A T2B 97.1(3) . 1_556 ?
T2A M4A T2B 129.50(19) . 1_556 ?
M2A M4A T2B 143.2(5) . 1_556 ?
M2A M4A T2B 67.6(3) 1_556 1_556 ?
O4B M4A M1A 87.4(3) 1_556 . ?
O4A M4A M1A 85.9(3) . . ?
O2B M4A M1A 42.5(4) . . ?
O2A M4A M1A 43.2(4) 1_556 . ?
O5A M4A M1A 142.9(6) . . ?
T2A M4A M1A 116.2(4) . . ?
M2A M4A M1A 60.88(19) . . ?
M2A M4A M1A 60.26(19) 1_556 . ?
T2B M4A M1A 113.9(3) 1_556 . ?
O1A T1A O7A 108.8(10) 4_554 1_554 ?
O1A T1A O6A 112.3(9) 4_554 . ?
O7A T1A O6A 110.1(8) 1_554 . ?
O1A T1A O5A 108.3(8) 4_554 1_554 ?
O7A T1A O5A 109.5(8) 1_554 1_554 ?
O6A T1A O5A 107.7(8) . 1_554 ?
O1A T1A M3A 33.8(5) 4_554 6_655 ?
O7A T1A M3A 77.0(9) 1_554 6_655 ?
O6A T1A M3A 136.4(8) . 6_655 ?
O5A T1A M3A 109.8(6) 1_554 6_655 ?
O1A T1A M1A 34.2(5) 4_554 4_554 ?
O7A T1A M1A 109.2(8) 1_554 4_554 ?
O6A T1A M1A 81.0(7) . 4_554 ?
O5A T1A M1A 133.9(7) 1_554 4_554 ?
M3A T1A M1A 57.0(4) 6_655 4_554 ?
O1B T1B O5B 111.5(8) 5 . ?
O1B T1B O6B 108.0(9) 5 1_556 ?
O5B T1B O6B 110.9(8) . 1_556 ?
O1B T1B O7B 109.9(10) 5 . ?
O5B T1B O7B 108.5(8) . . ?
O6B T1B O7B 108.0(8) 1_556 . ?
O1B T1B M1A 33.3(5) 5 5_556 ?
O5B T1B M1A 133.6(7) . 5_556 ?
O6B T1B M1A 76.0(7) 1_556 5_556 ?
O7B T1B M1A 112.5(7) . 5_556 ?
O1B T1B M3A 34.2(5) 5 5 ?
O5B T1B M3A 113.7(7) . 5 ?
O6B T1B M3A 130.3(8) 1_556 5 ?
O7B T1B M3A 77.5(9) . 5 ?
M1A T1B M3A 57.7(4) 5_556 5 ?
O4A T2A O2A 115.9(9) . 4 ?
O4A T2A O5A 100.6(7) . . ?
O2A T2A O5A 109.1(9) 4 . ?
O4A T2A O6A 111.2(8) . . ?
O2A T2A O6A 110.0(8) 4 . ?
O5A T2A O6A 109.6(8) . . ?
O4A T2A M4A 45.4(5) . . ?
O2A T2A M4A 131.1(6) 4 . ?
O5A T2A M4A 55.4(5) . . ?
O6A T2A M4A 118.9(8) . . ?
O4A T2A M2A 110.5(7) . 4 ?
O2A T2A M2A 32.3(5) 4 4 ?
O5A T2A M2A 79.5(7) . 4 ?
O6A T2A M2A 134.5(7) . 4 ?
M4A T2A M2A 103.1(3) . 4 ?
O4B T2B O2B 116.6(8) . 5 ?
O4B T2B O5B 110.1(8) . . ?
O2B T2B O5B 107.5(9) 5 . ?
O4B T2B O6B 105.6(8) . . ?
O2B T2B O6B 106.8(9) 5 . ?
O5B T2B O6B 110.1(8) . . ?
O4B T2B M4A 36.7(5) . 1_554 ?
O2B T2B M4A 126.3(5) 5 1_554 ?
O5B T2B M4A 124.6(8) . 1_554 ?
O6B T2B M4A 68.9(6) . 1_554 ?
O4B T2B M1A 137.4(7) . 5 ?
O2B T2B M1A 35.2(4) 5 5 ?
O5B T2B M1A 109.9(7) . 5 ?
O6B T2B M1A 73.3(7) . 5 ?
M4A T2B M1A 121.1(3) 1_554 5 ?
T1A O1A M3A 120.6(9) 4 . ?
T1A O1A M1A 120.2(8) 4 . ?
M3A O1A M1A 94.9(7) . . ?
T1A O1A M2A 121.4(8) 4 . ?
M3A O1A M2A 98.7(7) . . ?
M1A O1A M2A 94.9(7) . . ?
T1B O1B M1A 120.6(8) 5 1_554 ?
T1B O1B M3A 119.9(9) 5 . ?
M1A O1B M3A 97.1(7) 1_554 . ?
T1B O1B M2A 120.1(7) 5 . ?
M1A O1B M2A 95.8(7) 1_554 . ?
M3A O1B M2A 97.9(7) . . ?
T2A O2A M2A 122.8(8) 4_554 . ?
T2A O2A M4B 123.4(8) 4_554 1_554 ?
M2A O2A M4B 92.8(6) . 1_554 ?
T2A O2A M4A 123.4(8) 4_554 1_554 ?
M2A O2A M4A 92.8(6) . 1_554 ?
M4B O2A M4A 0.0(6) 1_554 1_554 ?
T2A O2A M1A 121.4(7) 4_554 1_554 ?
M2A O2A M1A 95.0(7) . 1_554 ?
M4B O2A M1A 93.6(7) 1_554 1_554 ?
M4A O2A M1A 93.6(7) 1_554 1_554 ?
T2B O2B M2A 124.0(8) 5 . ?
T2B O2B M4A 124.3(7) 5 . ?
M2A O2B M4A 92.0(6) . . ?
T2B O2B M1A 118.5(7) 5 . ?
M2A O2B M1A 95.3(7) . . ?
M4A O2B M1A 95.2(7) . . ?
M3A O3A M1A 94.7(11) . 1_554 ?
M3A O3A M1A 94.7(11) . 7_564 ?
M1A O3A M1A 96.5(12) 1_554 7_564 ?
M1A O3B M1A 96.9(12) 7_565 . ?
M1A O3B M3A 94.5(11) 7_565 . ?
M1A O3B M3A 94.5(11) . . ?
T2A O4A M2A 148.5(8) . . ?
T2A O4A M4A 101.7(6) . . ?
M2A O4A M4A 95.8(7) . . ?
T2B O4B M4B 115.2(6) . 1_554 ?
T2B O4B M4A 115.2(6) . 1_554 ?
M4B O4B M4A 0.0(6) 1_554 1_554 ?
T2B O4B M2A 138.4(7) . . ?
M4B O4B M2A 97.0(7) 1_554 . ?
M4A O4B M2A 97.0(7) 1_554 . ?
T2A O5A T1A 139.2(11) . 1_556 ?
T2A O5A M4A 89.9(5) . . ?
T1A O5A M4A 123.2(6) 1_556 . ?
T1B O5B T2B 136.5(11) . . ?
T1A O6A T2A 138.2(11) . . ?
T1B O6B T2B 137.6(10) 1_554 . ?
T1A O7A T1A 141.8(17) 1_556 7_556 ?
T1B O7B T1B 136.4(15) 7 . ?
 
_diffrn_measured_fraction_theta_max    0.096
_diffrn_reflns_theta_full              36.62
_diffrn_measured_fraction_theta_full   0.096
_refine_diff_density_max    0.978
_refine_diff_density_min   -0.673
_refine_diff_density_rms    0.176
