 
data_anthophyllite_p4
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H0.25 Fe0.25 Mg0.25 O0.25 Si0.25'
_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'
 'Fe'  'Fe'   0.3463   0.8444
 '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                    18.342(8)
_cell_length_b                    17.878(5)
_cell_length_c                    5.246(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1720.3(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     0.121
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              61
_exptl_absorpt_coefficient_mu     0.232
_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             757
_diffrn_reflns_av_R_equivalents   0.0783
_diffrn_reflns_av_sigmaI/netI     0.1464
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        28
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          2.28
_diffrn_reflns_theta_max          36.66
_reflns_number_total              589
_reflns_number_gt                 463
_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^)+(0.0250P)^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          589
_refine_ls_number_parameters      66
_refine_ls_number_restraints      39
_refine_ls_R_factor_all           0.1392
_refine_ls_R_factor_gt            0.0727
_refine_ls_wR_factor_ref          0.1289
_refine_ls_wR_factor_gt           0.1248
_refine_ls_goodness_of_fit_ref    1.617
_refine_ls_restrained_S_all       1.570
_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 0.1248(6) 0.1634(2) 0.3814(10) 0.0065(6) Uiso 1 1 d D . .
M2A Mg 0.1260(6) 0.0739(2) -0.1167(10) 0.0065(6) Uiso 1 1 d D . .
M3A Mg 0.1265(8) 0.2500 -0.1147(15) 0.0065(6) Uiso 1 2 d SD . .
M4A Mg 0.1228(5) -0.01018(16) 0.3788(8) 0.0092(9) Uiso 0.74 1 d PD . .
M4B Fe 0.1228(5) -0.01018(16) 0.3788(8) 0.0092(9) Uiso 0.26 1 d P . .
T1A Si 0.2299(5) -0.1649(2) -0.4414(9) 0.0053(4) Uiso 1 1 d D . .
T1B Si 0.0193(5) -0.1663(2) 0.2837(8) 0.0053(4) Uiso 1 1 d D . .
T2A Si 0.2270(5) -0.0789(2) 0.0553(8) 0.0053(4) Uiso 1 1 d D . .
T2B Si 0.0255(5) -0.0820(2) -0.2181(8) 0.0053(4) Uiso 1 1 d D . .
O1A O 0.1823(9) 0.1638(5) 0.0519(18) 0.0060(6) Uiso 1 1 d D . .
O1B O 0.0691(9) 0.1640(5) -0.2823(18) 0.0060(6) Uiso 1 1 d D . .
O2A O 0.1847(9) 0.0782(5) -0.4478(19) 0.0060(6) Uiso 1 1 d D . .
O2B O 0.0636(8) 0.0772(5) 0.2107(18) 0.0060(6) Uiso 1 1 d D . .
O3A O 0.1848(13) 0.2500 -0.449(3) 0.0060(6) Uiso 1 2 d SD . .
O3B O 0.0675(14) 0.2500 0.220(2) 0.0060(6) Uiso 1 2 d SD . .
O4A O 0.1907(9) 0.0012(5) 0.0579(19) 0.0060(6) Uiso 1 1 d D . .
O4B O 0.0671(10) -0.0073(5) -0.2913(16) 0.0060(6) Uiso 1 1 d D . .
O5A O 0.1967(9) -0.1137(5) 0.3237(18) 0.0060(6) Uiso 1 1 d D . .
O5B O 0.0527(9) -0.1095(5) 0.0716(18) 0.0060(6) Uiso 1 1 d D . .
O6A O 0.1990(9) -0.1309(5) -0.1759(18) 0.0060(6) Uiso 1 1 d D . .
O6B O 0.0508(9) -0.1435(5) -0.4358(17) 0.0060(6) Uiso 1 1 d D . .
O7A O 0.1994(12) -0.2500 0.523(2) 0.0060(6) Uiso 1 2 d S . .
O7B O 0.0468(13) -0.2500 0.218(2) 0.0060(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 O1A 2.024(13) . ?
M1A O1B 2.039(12) 1_556 ?
M1A O3B 2.053(15) . ?
M1A O2A 2.082(13) 1_556 ?
M1A O3A 2.098(15) 1_556 ?
M1A O2B 2.107(13) . ?
M1A M3A 3.028(9) . ?
M1A M3A 3.064(9) 1_556 ?
M1A M2A 3.065(8) . ?
M1A M2A 3.082(8) 1_556 ?
M1A M1A 3.095(7) 7_565 ?
M1A M4A 3.104(5) . ?
M2A O4A 1.984(13) . ?
M2A O4B 2.027(12) . ?
M2A O2A 2.045(14) . ?
M2A O2B 2.065(13) . ?
M2A O1A 2.107(13) . ?
M2A O1B 2.107(13) . ?
M2A M4A 3.003(6) . ?
M2A M4B 3.044(6) 1_554 ?
M2A M4A 3.044(6) 1_554 ?
M2A M1A 3.082(8) 1_554 ?
M3A O1A 2.046(14) 7_565 ?
M3A O1A 2.046(14) . ?
M3A O3A 2.052(19) . ?
M3A O1B 2.061(13) . ?
M3A O1B 2.061(13) 7_565 ?
M3A O3B 2.065(17) . ?
M3A M1A 3.028(9) 7_565 ?
M3A M1A 3.064(9) 1_554 ?
M3A M1A 3.064(9) 7_564 ?
M3A M2A 3.149(4) 7_565 ?
M4A O4B 2.010(12) 1_556 ?
M4A O2B 2.097(12) . ?
M4A O4A 2.105(14) . ?
M4A O2A 2.148(13) 1_556 ?
M4A O5A 2.312(13) . ?
M4A O5B 2.721(12) . ?
M4A T2A 2.836(9) . ?
M4A M2A 3.044(6) 1_556 ?
M4A T2B 3.050(8) 1_556 ?
T1A O1A 1.611(14) 4_554 ?
T1A O6A 1.622(11) . ?
T1A O7A 1.631(9) 1_554 ?
T1A O5A 1.652(11) 1_554 ?
T1A M1A 3.157(11) 4_554 ?
T1A M3A 3.175(15) 6_655 ?
T1A M2A 3.239(12) 4_554 ?
T1B O7B 1.618(9) . ?
T1B O1B 1.621(16) 5 ?
T1B O5B 1.626(11) . ?
T1B O6B 1.633(11) 1_556 ?
T1B M1A 3.174(11) 5_556 ?
T1B M3A 3.190(15) 5 ?
T1B M2A 3.254(13) 5 ?
T2A O4A 1.579(11) . ?
T2A O6A 1.612(11) . ?
T2A O2A 1.620(14) 4 ?
T2A O5A 1.637(11) . ?
T2A M2A 3.201(12) 4 ?
T2A M1A 3.242(12) 4_554 ?
T2B O4B 1.586(12) . ?
T2B O2B 1.636(15) 5 ?
T2B O6B 1.653(10) . ?
T2B O5B 1.673(11) . ?
T2B M4A 3.050(8) 1_554 ?
T2B M1A 3.233(13) 5 ?
O1A T1A 1.611(14) 4 ?
O1B T1B 1.621(16) 5 ?
O1B M1A 2.039(12) 1_554 ?
O2A T2A 1.620(14) 4_554 ?
O2A M1A 2.082(13) 1_554 ?
O2A M4A 2.148(13) 1_554 ?
O2A M4B 2.148(13) 1_554 ?
O2B T2B 1.636(15) 5 ?
O3A M1A 2.098(15) 1_554 ?
O3A M1A 2.098(15) 7_564 ?
O3B M1A 2.053(15) 7_565 ?
O4B M4B 2.010(12) 1_554 ?
O4B M4A 2.010(12) 1_554 ?
O5A T1A 1.652(11) 1_556 ?
O6B T1B 1.633(11) 1_554 ?
O7A T1A 1.631(9) 1_556 ?
O7A T1A 1.631(9) 7_556 ?
O7B T1B 1.618(9) 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
O1A M1A O1B 178.6(9) . 1_556 ?
O1A M1A O3B 85.0(6) . . ?
O1B M1A O3B 95.5(7) 1_556 . ?
O1A M1A O2A 95.5(6) . 1_556 ?
O1B M1A O2A 84.0(6) 1_556 1_556 ?
O3B M1A O2A 178.1(6) . 1_556 ?
O1A M1A O3A 95.0(7) . 1_556 ?
O1B M1A O3A 83.7(6) 1_556 1_556 ?
O3B M1A O3A 83.5(5) . 1_556 ?
O2A M1A O3A 94.6(7) 1_556 1_556 ?
O1A M1A O2B 85.3(5) . . ?
O1B M1A O2B 96.0(6) 1_556 . ?
O3B M1A O2B 95.9(6) . . ?
O2A M1A O2B 85.9(4) 1_556 . ?
O3A M1A O2B 179.4(8) 1_556 . ?
O1A M1A M3A 42.2(4) . . ?
O1B M1A M3A 138.3(6) 1_556 . ?
O3B M1A M3A 42.8(5) . . ?
O2A M1A M3A 137.6(6) 1_556 . ?
O3A M1A M3A 89.0(4) 1_556 . ?
O2B M1A M3A 90.8(4) . . ?
O1A M1A M3A 136.9(5) . 1_556 ?
O1B M1A M3A 41.9(4) 1_556 1_556 ?
O3B M1A M3A 88.8(4) . 1_556 ?
O2A M1A M3A 89.6(4) 1_556 1_556 ?
O3A M1A M3A 41.8(5) 1_556 1_556 ?
O2B M1A M3A 137.9(6) . 1_556 ?
M3A M1A M3A 118.90(12) . 1_556 ?
O1A M1A M2A 43.1(4) . . ?
O1B M1A M2A 138.0(5) 1_556 . ?
O3B M1A M2A 92.7(4) . . ?
O2A M1A M2A 88.9(3) 1_556 . ?
O3A M1A M2A 138.1(7) 1_556 . ?
O2B M1A M2A 42.2(4) . . ?
M3A M1A M2A 62.24(17) . . ?
M3A M1A M2A 178.5(4) 1_556 . ?
O1A M1A M2A 136.7(5) . 1_556 ?
O1B M1A M2A 42.8(4) 1_556 1_556 ?
O3B M1A M2A 138.3(7) . 1_556 ?
O2A M1A M2A 41.2(4) 1_556 1_556 ?
O3A M1A M2A 90.9(4) 1_556 1_556 ?
O2B M1A M2A 89.2(3) . 1_556 ?
M3A M1A M2A 178.9(5) . 1_556 ?
M3A M1A M2A 61.65(17) 1_556 1_556 ?
M2A M1A M2A 117.18(16) . 1_556 ?
O1A M1A M1A 89.8(3) . 7_565 ?
O1B M1A M1A 89.7(3) 1_556 7_565 ?
O3B M1A M1A 41.1(5) . 7_565 ?
O2A M1A M1A 137.1(4) 1_556 7_565 ?
O3A M1A M1A 42.5(4) 1_556 7_565 ?
O2B M1A M1A 137.0(4) . 7_565 ?
M3A M1A M1A 59.26(11) . 7_565 ?
M3A M1A M1A 59.66(11) 1_556 7_565 ?
M2A M1A M1A 121.50(12) . 7_565 ?
M2A M1A M1A 121.31(12) 1_556 7_565 ?
O1A M1A M4A 90.4(3) . . ?
O1B M1A M4A 90.2(3) 1_556 . ?
O3B M1A M4A 138.2(6) . . ?
O2A M1A M4A 43.6(4) 1_556 . ?
O3A M1A M4A 138.2(5) 1_556 . ?
O2B M1A M4A 42.3(3) . . ?
M3A M1A M4A 120.5(2) . . ?
M3A M1A M4A 120.6(2) 1_556 . ?
M2A M1A M4A 58.26(13) . . ?
M2A M1A M4A 58.95(13) 1_556 . ?
M1A M1A M4A 179.3(2) 7_565 . ?
O4A M2A O4B 93.4(5) . . ?
O4A M2A O2A 95.8(6) . . ?
O4B M2A O2A 85.6(5) . . ?
O4A M2A O2B 88.1(6) . . ?
O4B M2A O2B 95.8(6) . . ?
O2A M2A O2B 175.8(5) . . ?
O4A M2A O1A 90.7(6) . . ?
O4B M2A O1A 175.9(6) . . ?
O2A M2A O1A 94.0(6) . . ?
O2B M2A O1A 84.3(5) . . ?
O4A M2A O1B 170.9(7) . . ?
O4B M2A O1B 95.6(6) . . ?
O2A M2A O1B 83.2(5) . . ?
O2B M2A O1B 92.7(6) . . ?
O1A M2A O1B 80.3(4) . . ?
O4A M2A M4A 44.3(4) . . ?
O4B M2A M4A 91.3(3) . . ?
O2A M2A M4A 139.8(5) . . ?
O2B M2A M4A 44.2(4) . . ?
O1A M2A M4A 91.6(4) . . ?
O1B M2A M4A 136.9(5) . . ?
O4A M2A M4B 95.2(3) . 1_554 ?
O4B M2A M4B 40.8(4) . 1_554 ?
O2A M2A M4B 44.8(4) . 1_554 ?
O2B M2A M4B 136.6(6) . 1_554 ?
O1A M2A M4B 138.7(5) . 1_554 ?
O1B M2A M4B 90.5(3) . 1_554 ?
M4A M2A M4B 120.35(16) . 1_554 ?
O4A M2A M4A 95.2(3) . 1_554 ?
O4B M2A M4A 40.8(4) . 1_554 ?
O2A M2A M4A 44.8(4) . 1_554 ?
O2B M2A M4A 136.6(6) . 1_554 ?
O1A M2A M4A 138.7(5) . 1_554 ?
O1B M2A M4A 90.5(3) . 1_554 ?
M4A M2A M4A 120.35(16) . 1_554 ?
M4B M2A M4A 0.00(12) 1_554 1_554 ?
O4A M2A M1A 87.3(4) . . ?
O4B M2A M1A 139.1(6) . . ?
O2A M2A M1A 135.1(5) . . ?
O2B M2A M1A 43.3(4) . . ?
O1A M2A M1A 41.1(4) . . ?
O1B M2A M1A 87.0(3) . . ?
M4A M2A M1A 61.53(15) . . ?
M4B M2A M1A 177.6(4) 1_554 . ?
M4A M2A M1A 177.6(4) 1_554 . ?
O4A M2A M1A 137.6(6) . 1_554 ?
O4B M2A M1A 89.0(3) . 1_554 ?
O2A M2A M1A 42.1(4) . 1_554 ?
O2B M2A M1A 133.8(5) . 1_554 ?
O1A M2A M1A 88.0(3) . 1_554 ?
O1B M2A M1A 41.1(4) . 1_554 ?
M4A M2A M1A 178.0(5) . 1_554 ?
M4B M2A M1A 60.89(15) 1_554 1_554 ?
M4A M2A M1A 60.89(15) 1_554 1_554 ?
M1A M2A M1A 117.18(16) . 1_554 ?
O1A M3A O1A 97.7(9) 7_565 . ?
O1A M3A O3A 96.0(7) 7_565 . ?
O1A M3A O3A 96.0(7) . . ?
O1A M3A O1B 179.3(10) 7_565 . ?
O1A M3A O1B 82.9(4) . . ?
O3A M3A O1B 84.4(6) . . ?
O1A M3A O1B 82.9(4) 7_565 7_565 ?
O1A M3A O1B 179.3(10) . 7_565 ?
O3A M3A O1B 84.4(6) . 7_565 ?
O1B M3A O1B 96.5(8) . 7_565 ?
O1A M3A O3B 84.2(7) 7_565 . ?
O1A M3A O3B 84.2(7) . . ?
O3A M3A O3B 179.7(13) . . ?
O1B M3A O3B 95.5(7) . . ?
O1B M3A O3B 95.5(7) 7_565 . ?
O1A M3A M1A 41.7(4) 7_565 7_565 ?
O1A M3A M1A 91.3(4) . 7_565 ?
O3A M3A M1A 137.6(6) . 7_565 ?
O1B M3A M1A 138.0(7) . 7_565 ?
O1B M3A M1A 88.9(4) 7_565 7_565 ?
O3B M3A M1A 42.5(5) . 7_565 ?
O1A M3A M1A 91.3(4) 7_565 . ?
O1A M3A M1A 41.7(4) . . ?
O3A M3A M1A 137.6(6) . . ?
O1B M3A M1A 88.9(4) . . ?
O1B M3A M1A 138.0(7) 7_565 . ?
O3B M3A M1A 42.5(5) . . ?
M1A M3A M1A 61.5(2) 7_565 . ?
O1A M3A M1A 139.0(6) 7_565 1_554 ?
O1A M3A M1A 89.6(3) . 1_554 ?
O3A M3A M1A 43.0(5) . 1_554 ?
O1B M3A M1A 41.4(4) . 1_554 ?
O1B M3A M1A 90.2(4) 7_565 1_554 ?
O3B M3A M1A 136.8(7) . 1_554 ?
M1A M3A M1A 178.8(7) 7_565 1_554 ?
M1A M3A M1A 118.90(12) . 1_554 ?
O1A M3A M1A 89.6(3) 7_565 7_564 ?
O1A M3A M1A 139.0(6) . 7_564 ?
O3A M3A M1A 43.0(5) . 7_564 ?
O1B M3A M1A 90.2(4) . 7_564 ?
O1B M3A M1A 41.4(4) 7_565 7_564 ?
O3B M3A M1A 136.8(7) . 7_564 ?
M1A M3A M1A 118.90(12) 7_565 7_564 ?
M1A M3A M1A 178.8(7) . 7_564 ?
M1A M3A M1A 60.7(2) 1_554 7_564 ?
O1A M3A M2A 139.1(6) 7_565 . ?
O1A M3A M2A 41.4(4) . . ?
O3A M3A M2A 89.9(2) . . ?
O1B M3A M2A 41.5(4) . . ?
O1B M3A M2A 138.0(6) 7_565 . ?
O3B M3A M2A 90.1(2) . . ?
M1A M3A M2A 120.9(2) 7_565 . ?
M1A M3A M2A 59.45(15) . . ?
M1A M3A M2A 59.46(15) 1_554 . ?
M1A M3A M2A 120.1(2) 7_564 . ?
O1A M3A M2A 41.4(4) 7_565 7_565 ?
O1A M3A M2A 139.1(6) . 7_565 ?
O3A M3A M2A 89.9(2) . 7_565 ?
O1B M3A M2A 138.0(6) . 7_565 ?
O1B M3A M2A 41.5(4) 7_565 7_565 ?
O3B M3A M2A 90.1(2) . 7_565 ?
M1A M3A M2A 59.45(15) 7_565 7_565 ?
M1A M3A M2A 120.9(2) . 7_565 ?
M1A M3A M2A 120.1(2) 1_554 7_565 ?
M1A M3A M2A 59.46(15) 7_564 7_565 ?
M2A M3A M2A 179.5(5) . 7_565 ?
O4B M4A O2B 94.6(5) 1_556 . ?
O4B M4A O4A 170.8(6) 1_556 . ?
O2B M4A O4A 84.1(5) . . ?
O4B M4A O2A 83.4(5) 1_556 1_556 ?
O2B M4A O2A 84.5(4) . 1_556 ?
O4A M4A O2A 87.4(5) . 1_556 ?
O4B M4A O5A 115.2(4) 1_556 . ?
O2B M4A O5A 147.9(4) . . ?
O4A M4A O5A 68.3(4) . . ?
O2A M4A O5A 109.4(7) 1_556 . ?
O4B M4A O5B 106.7(6) 1_556 . ?
O2B M4A O5B 89.6(4) . . ?
O4A M4A O5B 82.5(5) . . ?
O2A M4A O5B 168.7(4) 1_556 . ?
O5A M4A O5B 71.4(4) . . ?
O4B M4A T2A 150.3(4) 1_556 . ?
O2B M4A T2A 114.8(4) . . ?
O4A M4A T2A 33.3(3) . . ?
O2A M4A T2A 102.4(5) 1_556 . ?
O5A M4A T2A 35.3(3) . . ?
O5B M4A T2A 71.4(4) . . ?
O4B M4A M2A 137.9(5) 1_556 . ?
O2B M4A M2A 43.4(4) . . ?
O4A M4A M2A 41.2(4) . . ?
O2A M4A M2A 89.3(3) 1_556 . ?
O5A M4A M2A 106.3(3) . . ?
O5B M4A M2A 79.8(3) . . ?
T2A M4A M2A 71.7(2) . . ?
O4B M4A M2A 41.3(4) 1_556 1_556 ?
O2B M4A M2A 90.5(3) . 1_556 ?
O4A M4A M2A 129.5(5) . 1_556 ?
O2A M4A M2A 42.1(4) 1_556 1_556 ?
O5A M4A M2A 119.5(4) . 1_556 ?
O5B M4A M2A 147.8(4) . 1_556 ?
T2A M4A M2A 136.1(4) . 1_556 ?
M2A M4A M2A 120.35(16) . 1_556 ?
O4B M4A T2B 28.0(3) 1_556 1_556 ?
O2B M4A T2B 107.6(4) . 1_556 ?
O4A M4A T2B 160.4(3) . 1_556 ?
O2A M4A T2B 109.0(3) 1_556 1_556 ?
O5A M4A T2B 95.3(3) . 1_556 ?
O5B M4A T2B 81.9(3) . 1_556 ?
T2A M4A T2B 128.83(15) . 1_556 ?
M2A M4A T2B 145.3(4) . 1_556 ?
M2A M4A T2B 67.4(2) 1_556 1_556 ?
O4B M4A M1A 88.7(3) 1_556 . ?
O2B M4A M1A 42.5(4) . . ?
O4A M4A M1A 84.2(3) . . ?
O2A M4A M1A 42.0(4) 1_556 . ?
O5A M4A M1A 142.5(5) . . ?
O5B M4A M1A 131.4(3) . . ?
T2A M4A M1A 115.3(3) . . ?
M2A M4A M1A 60.21(15) . . ?
M2A M4A M1A 60.16(15) 1_556 . ?
T2B M4A M1A 115.1(2) 1_556 . ?
O1A T1A O6A 111.3(7) 4_554 . ?
O1A T1A O7A 110.6(9) 4_554 1_554 ?
O6A T1A O7A 109.1(8) . 1_554 ?
O1A T1A O5A 110.2(7) 4_554 1_554 ?
O6A T1A O5A 107.7(7) . 1_554 ?
O7A T1A O5A 107.7(7) 1_554 1_554 ?
O1A T1A M1A 33.7(4) 4_554 4_554 ?
O6A T1A M1A 80.3(6) . 4_554 ?
O7A T1A M1A 111.0(7) 1_554 4_554 ?
O5A T1A M1A 135.0(6) 1_554 4_554 ?
O1A T1A M3A 33.9(4) 4_554 6_655 ?
O6A T1A M3A 135.7(7) . 6_655 ?
O7A T1A M3A 78.8(8) 1_554 6_655 ?
O5A T1A M3A 111.0(6) 1_554 6_655 ?
M1A T1A M3A 57.1(3) 4_554 6_655 ?
O1A T1A M2A 34.0(4) 4_554 4_554 ?
O6A T1A M2A 109.9(5) . 4_554 ?
O7A T1A M2A 135.8(8) 1_554 4_554 ?
O5A T1A M2A 79.1(6) 1_554 4_554 ?
M1A T1A M2A 57.2(2) 4_554 4_554 ?
M3A T1A M2A 58.8(2) 6_655 4_554 ?
O7B T1B O1B 109.6(9) . 5 ?
O7B T1B O5B 108.3(7) . . ?
O1B T1B O5B 111.0(7) 5 . ?
O7B T1B O6B 108.2(8) . 1_556 ?
O1B T1B O6B 110.6(7) 5 1_556 ?
O5B T1B O6B 109.1(7) . 1_556 ?
O7B T1B M1A 113.2(7) . 5_556 ?
O1B T1B M1A 33.9(4) 5 5_556 ?
O5B T1B M1A 133.1(6) . 5_556 ?
O6B T1B M1A 78.0(6) 1_556 5_556 ?
O7B T1B M3A 76.6(8) . 5 ?
O1B T1B M3A 34.2(4) 5 5 ?
O5B T1B M3A 114.7(6) . 5 ?
O6B T1B M3A 131.6(6) 1_556 5 ?
M1A T1B M3A 57.6(3) 5_556 5 ?
O7B T1B M2A 131.9(8) . 5 ?
O1B T1B M2A 33.7(4) 5 5 ?
O5B T1B M2A 78.9(6) . 5 ?
O6B T1B M2A 114.0(6) 1_556 5 ?
M1A T1B M2A 57.3(2) 5_556 5 ?
M3A T1B M2A 58.5(2) 5 5 ?
O4A T2A O6A 113.3(7) . . ?
O4A T2A O2A 114.5(7) . 4 ?
O6A T2A O2A 108.4(7) . 4 ?
O4A T2A O5A 101.2(7) . . ?
O6A T2A O5A 108.6(7) . . ?
O2A T2A O5A 110.6(7) 4 . ?
O4A T2A M4A 47.0(5) . . ?
O6A T2A M4A 119.0(7) . . ?
O2A T2A M4A 132.6(5) 4 . ?
O5A T2A M4A 54.6(5) . . ?
O4A T2A M2A 109.0(6) . 4 ?
O6A T2A M2A 133.5(6) . 4 ?
O2A T2A M2A 33.1(4) 4 4 ?
O5A T2A M2A 80.5(6) . 4 ?
M4A T2A M2A 103.5(2) . 4 ?
O4A T2A M1A 141.1(7) . 4_554 ?
O6A T2A M1A 77.6(6) . 4_554 ?
O2A T2A M1A 33.1(3) 4 4_554 ?
O5A T2A M1A 110.5(6) . 4_554 ?
M4A T2A M1A 159.3(3) . 4_554 ?
M2A T2A M1A 57.2(2) 4 4_554 ?
O4B T2B O2B 116.3(7) . 5 ?
O4B T2B O6B 105.0(7) . . ?
O2B T2B O6B 109.4(7) 5 . ?
O4B T2B O5B 108.9(7) . . ?
O2B T2B O5B 106.9(7) 5 . ?
O6B T2B O5B 110.4(6) . . ?
O4B T2B M4A 36.5(4) . 1_554 ?
O2B T2B M4A 125.4(4) 5 1_554 ?
O6B T2B M4A 68.7(5) . 1_554 ?
O5B T2B M4A 125.4(7) . 1_554 ?
O4B T2B M1A 136.5(6) . 5 ?
O2B T2B M1A 34.8(4) 5 5 ?
O6B T2B M1A 75.9(6) . 5 ?
O5B T2B M1A 111.2(6) . 5 ?
M4A T2B M1A 120.3(2) 1_554 5 ?
T1A O1A M1A 120.1(7) 4 . ?
T1A O1A M3A 120.0(7) 4 . ?
M1A O1A M3A 96.1(7) . . ?
T1A O1A M2A 120.6(7) 4 . ?
M1A O1A M2A 95.8(6) . . ?
M3A O1A M2A 98.6(7) . . ?
T1B O1B M1A 119.8(7) 5 1_554 ?
T1B O1B M3A 119.6(7) 5 . ?
M1A O1B M3A 96.7(7) 1_554 . ?
T1B O1B M2A 121.0(7) 5 . ?
M1A O1B M2A 96.0(7) 1_554 . ?
M3A O1B M2A 98.1(7) . . ?
T2A O2A M2A 121.2(7) 4_554 . ?
T2A O2A M1A 121.7(6) 4_554 1_554 ?
M2A O2A M1A 96.6(7) . 1_554 ?
T2A O2A M4A 122.6(6) 4_554 1_554 ?
M2A O2A M4A 93.0(6) . 1_554 ?
M1A O2A M4A 94.4(6) 1_554 1_554 ?
T2A O2A M4B 122.6(6) 4_554 1_554 ?
M2A O2A M4B 93.0(6) . 1_554 ?
M1A O2A M4B 94.4(6) 1_554 1_554 ?
M4A O2A M4B 0.0(5) 1_554 1_554 ?
T2B O2B M2A 125.1(8) 5 . ?
T2B O2B M4A 123.1(6) 5 . ?
M2A O2B M4A 92.4(6) . . ?
T2B O2B M1A 118.9(6) 5 . ?
M2A O2B M1A 94.6(6) . . ?
M4A O2B M1A 95.2(6) . . ?
M3A O3A M1A 95.2(9) . 1_554 ?
M3A O3A M1A 95.2(9) . 7_564 ?
M1A O3A M1A 95.1(9) 1_554 7_564 ?
M1A O3B M1A 97.8(10) 7_565 . ?
M1A O3B M3A 94.7(9) 7_565 . ?
M1A O3B M3A 94.7(9) . . ?
T2A O4A M2A 147.3(7) . . ?
T2A O4A M4A 99.7(5) . . ?
M2A O4A M4A 94.5(7) . . ?
T2B O4B M4B 115.6(5) . 1_554 ?
T2B O4B M4A 115.6(5) . 1_554 ?
M4B O4B M4A 0.0(4) 1_554 1_554 ?
T2B O4B M2A 138.6(6) . . ?
M4B O4B M2A 97.9(7) 1_554 . ?
M4A O4B M2A 97.9(7) 1_554 . ?
T2A O5A T1A 136.7(10) . 1_556 ?
T2A O5A M4A 90.1(5) . . ?
T1A O5A M4A 124.5(6) 1_556 . ?
T1B O5B T2B 133.8(10) . . ?
T1B O5B M4A 100.4(5) . . ?
T2B O5B M4A 119.1(5) . . ?
T2A O6A T1A 138.7(10) . . ?
T1B O6B T2B 133.5(9) 1_554 . ?
T1A O7A T1A 137.6(15) 1_556 7_556 ?
T1B O7B T1B 135.5(14) . 7 ?
 
_diffrn_measured_fraction_theta_max    0.134
_diffrn_reflns_theta_full              36.66
_diffrn_measured_fraction_theta_full   0.134
_refine_diff_density_max    1.081
_refine_diff_density_min   -0.842
_refine_diff_density_rms    0.245
