 
data_anthophyllite_p13ter
 
_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                    18.020(9)
_cell_length_b                    17.672(5)
_cell_length_c                    5.187(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1651.8(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     0.126
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              61
_exptl_absorpt_coefficient_mu     0.242
_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             670
_diffrn_reflns_av_R_equivalents   0.0721
_diffrn_reflns_av_sigmaI/netI     0.1358
_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          2.30
_diffrn_reflns_theta_max          37.07
_reflns_number_total              516
_reflns_number_gt                 445
_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          516
_refine_ls_number_parameters      66
_refine_ls_number_restraints      39
_refine_ls_R_factor_all           0.1306
_refine_ls_R_factor_gt            0.0832
_refine_ls_wR_factor_ref          0.1632
_refine_ls_wR_factor_gt           0.1563
_refine_ls_goodness_of_fit_ref    1.645
_refine_ls_restrained_S_all       1.602
_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 0.1256(6) 0.1643(3) 0.3740(13) 0.0065(7) Uiso 1 1 d D . .
M2A Mg 0.1244(7) 0.0757(3) -0.1242(13) 0.0065(7) Uiso 1 1 d D . .
M3A Mg 0.1245(9) 0.2500 -0.1233(19) 0.0065(7) Uiso 1 2 d SD . .
M4A Mg 0.1218(5) -0.0107(2) 0.3692(10) 0.0074(11) Uiso 0.74 1 d PD . .
M4B Mn 0.1218(5) -0.0107(2) 0.3692(10) 0.0074(11) Uiso 0.26 1 d P . .
T1A Si 0.2273(6) -0.1650(3) -0.4457(11) 0.0047(5) Uiso 1 1 d D . .
T1B Si 0.0221(6) -0.1667(3) 0.2903(9) 0.0047(5) Uiso 1 1 d D . .
T2A Si 0.2276(6) -0.0779(3) 0.0472(11) 0.0047(5) Uiso 1 1 d D . .
T2B Si 0.0268(6) -0.0819(3) -0.2097(10) 0.0047(5) Uiso 1 1 d D . .
O1A O 0.1841(11) 0.1663(6) 0.044(2) 0.0064(7) Uiso 1 1 d D . .
O1B O 0.0665(11) 0.1640(6) -0.290(2) 0.0064(7) Uiso 1 1 d D . .
O2A O 0.1828(11) 0.0779(6) -0.457(2) 0.0064(7) Uiso 1 1 d D . .
O2B O 0.0615(9) 0.0792(6) 0.206(2) 0.0064(7) Uiso 1 1 d D . .
O3A O 0.1869(16) 0.2500 -0.458(3) 0.0064(7) Uiso 1 2 d SD . .
O3B O 0.0633(16) 0.2500 0.216(3) 0.0064(7) Uiso 1 2 d SD . .
O4A O 0.1894(12) 0.0033(6) 0.050(2) 0.0064(7) Uiso 1 1 d D . .
O4B O 0.0669(11) -0.0053(5) -0.300(2) 0.0064(7) Uiso 1 1 d D . .
O5A O 0.1939(11) -0.1120(6) 0.320(2) 0.0064(7) Uiso 1 1 d D . .
O5B O 0.0558(10) -0.1048(6) 0.0861(19) 0.0064(7) Uiso 1 1 d D . .
O6A O 0.1968(12) -0.1320(6) -0.178(2) 0.0064(7) Uiso 1 1 d D . .
O6B O 0.0528(10) -0.1470(6) -0.423(2) 0.0064(7) Uiso 1 1 d D . .
O7A O 0.1951(16) -0.2500 0.513(3) 0.0064(7) Uiso 1 2 d S . .
O7B O 0.0532(16) -0.2500 0.210(3) 0.0064(7) 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 2.012(15) . ?
M1A O2A 2.042(15) 1_556 ?
M1A O1B 2.043(15) 1_556 ?
M1A O3B 2.056(19) . ?
M1A O3A 2.067(19) 1_556 ?
M1A O2B 2.086(15) . ?
M1A M3A 2.991(11) . ?
M1A M3A 3.016(12) 1_556 ?
M1A M2A 3.022(11) . ?
M1A M1A 3.029(10) 7_565 ?
M1A M2A 3.038(10) 1_556 ?
M1A M4A 3.094(6) . ?
M2A O4A 1.955(16) . ?
M2A O4B 1.987(14) . ?
M2A O2A 2.020(17) . ?
M2A O2B 2.056(16) . ?
M2A O1B 2.064(16) . ?
M2A O1A 2.117(16) . ?
M2A M4A 2.980(8) . ?
M2A M1A 3.038(10) 1_554 ?
M2A M4B 3.039(8) 1_554 ?
M2A M4A 3.039(8) 1_554 ?
M3A O1A 2.024(16) 7_565 ?
M3A O1A 2.024(16) . ?
M3A O1B 2.037(15) . ?
M3A O1B 2.037(15) 7_565 ?
M3A O3A 2.07(2) . ?
M3A O3B 2.08(2) . ?
M3A M1A 2.991(11) 7_565 ?
M3A M1A 3.016(12) 1_554 ?
M3A M1A 3.016(12) 7_564 ?
M3A M2A 3.081(5) 7_565 ?
M4A O4B 1.984(14) 1_556 ?
M4A O4A 2.072(16) . ?
M4A O2B 2.103(14) . ?
M4A O2A 2.116(15) 1_556 ?
M4A O5A 2.228(15) . ?
M4A O5B 2.517(14) . ?
M4A T2A 2.800(11) . ?
M4A M2A 3.039(8) 1_556 ?
M4A T2B 3.047(9) 1_556 ?
M4A T2B 3.245(12) 5 ?
T1A O1A 1.596(17) 4_554 ?
T1A O6A 1.605(13) . ?
T1A O7A 1.625(11) 1_554 ?
T1A O5A 1.648(12) 1_554 ?
T1A M1A 3.126(12) 4_554 ?
T1A M3A 3.199(17) 6_655 ?
T1A M2A 3.239(15) 4_554 ?
T1B O1B 1.597(18) 5 ?
T1B O6B 1.623(13) 1_556 ?
T1B O7B 1.629(12) . ?
T1B O5B 1.639(12) . ?
T1B M3A 3.146(18) 5 ?
T1B M1A 3.181(12) 5_556 ?
T1B M2A 3.208(15) 5 ?
T2A O4A 1.593(13) . ?
T2A O6A 1.607(13) . ?
T2A O2A 1.614(17) 4 ?
T2A O5A 1.653(13) . ?
T2A M2A 3.165(14) 4 ?
T2A M1A 3.183(15) 4_554 ?
T2A M4A 3.266(13) 4_554 ?
T2B O2B 1.591(15) 5 ?
T2B O4B 1.603(12) . ?
T2B O6B 1.665(11) . ?
T2B O5B 1.671(11) . ?
T2B M4A 3.047(9) 1_554 ?
T2B M1A 3.223(14) 5 ?
T2B M2A 3.230(14) 5 ?
T2B M4A 3.245(12) 5 ?
O1A T1A 1.596(16) 4 ?
O1B T1B 1.597(18) 5 ?
O1B M1A 2.043(15) 1_554 ?
O2A T2A 1.614(17) 4_554 ?
O2A M1A 2.042(15) 1_554 ?
O2A M4A 2.116(15) 1_554 ?
O2A M4B 2.116(15) 1_554 ?
O2B T2B 1.591(15) 5 ?
O3A M1A 2.067(19) 1_554 ?
O3A M1A 2.067(19) 7_564 ?
O3B M1A 2.056(19) 7_565 ?
O4B M4B 1.984(14) 1_554 ?
O4B M4A 1.984(14) 1_554 ?
O5A T1A 1.648(12) 1_556 ?
O6B T1B 1.623(13) 1_554 ?
O7A T1A 1.625(11) 1_556 ?
O7A T1A 1.625(11) 7_556 ?
O7B T1B 1.629(12) 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 O2A 96.6(7) . 1_556 ?
O1A M1A O1B 179.1(5) . 1_556 ?
O2A M1A O1B 83.9(7) 1_556 1_556 ?
O1A M1A O3B 86.2(8) . . ?
O2A M1A O3B 177.0(10) 1_556 . ?
O1B M1A O3B 93.3(8) 1_556 . ?
O1A M1A O3A 93.8(8) . 1_556 ?
O2A M1A O3A 95.6(8) 1_556 1_556 ?
O1B M1A O3A 85.5(8) 1_556 1_556 ?
O3B M1A O3A 85.4(7) . 1_556 ?
O1A M1A O2B 87.0(6) . . ?
O2A M1A O2B 85.4(5) 1_556 . ?
O1B M1A O2B 93.7(7) 1_556 . ?
O3B M1A O2B 93.6(8) . . ?
O3A M1A O2B 178.7(11) 1_556 . ?
O1A M1A M3A 42.3(5) . . ?
O2A M1A M3A 138.9(7) 1_556 . ?
O1B M1A M3A 137.2(6) 1_556 . ?
O3B M1A M3A 43.9(6) . . ?
O3A M1A M3A 89.8(5) 1_556 . ?
O2B M1A M3A 90.1(4) . . ?
O1A M1A M3A 137.0(6) . 1_556 ?
O2A M1A M3A 90.4(5) 1_556 1_556 ?
O1B M1A M3A 42.3(5) 1_556 1_556 ?
O3B M1A M3A 88.4(5) . 1_556 ?
O3A M1A M3A 43.2(6) 1_556 1_556 ?
O2B M1A M3A 136.0(7) . 1_556 ?
M3A M1A M3A 119.43(16) . 1_556 ?
O1A M1A M2A 44.3(5) . . ?
O2A M1A M2A 89.1(4) 1_556 . ?
O1B M1A M2A 136.4(6) 1_556 . ?
O3B M1A M2A 92.1(5) . . ?
O3A M1A M2A 138.1(8) 1_556 . ?
O2B M1A M2A 42.8(4) . . ?
M3A M1A M2A 61.6(2) . . ?
M3A M1A M2A 178.7(4) 1_556 . ?
O1A M1A M1A 89.0(4) . 7_565 ?
O2A M1A M1A 138.4(5) 1_556 7_565 ?
O1B M1A M1A 90.2(3) 1_556 7_565 ?
O3B M1A M1A 42.6(6) . 7_565 ?
O3A M1A M1A 42.9(6) 1_556 7_565 ?
O2B M1A M1A 136.1(4) . 7_565 ?
M3A M1A M1A 59.58(15) . 7_565 ?
M3A M1A M1A 59.86(14) 1_556 7_565 ?
M2A M1A M1A 121.22(15) . 7_565 ?
O1A M1A M2A 137.9(6) . 1_556 ?
O2A M1A M2A 41.3(5) 1_556 1_556 ?
O1B M1A M2A 42.6(5) 1_556 1_556 ?
O3B M1A M2A 135.9(8) . 1_556 ?
O3A M1A M2A 91.2(5) 1_556 1_556 ?
O2B M1A M2A 88.9(4) . 1_556 ?
M3A M1A M2A 179.0(5) . 1_556 ?
M3A M1A M2A 61.2(2) 1_556 1_556 ?
M2A M1A M2A 117.7(2) . 1_556 ?
M1A M1A M2A 121.04(16) 7_565 1_556 ?
O1A M1A M4A 91.3(4) . . ?
O2A M1A M4A 42.8(4) 1_556 . ?
O1B M1A M4A 89.6(4) 1_556 . ?
O3B M1A M4A 136.1(7) . . ?
O3A M1A M4A 138.4(7) 1_556 . ?
O2B M1A M4A 42.6(4) . . ?
M3A M1A M4A 119.9(3) . . ?
M3A M1A M4A 120.6(2) 1_556 . ?
M2A M1A M4A 58.32(17) . . ?
M1A M1A M4A 178.6(3) 7_565 . ?
M2A M1A M4A 59.42(16) 1_556 . ?
O4A M2A O4B 93.0(6) . . ?
O4A M2A O2A 95.4(8) . . ?
O4B M2A O2A 83.9(7) . . ?
O4A M2A O2B 88.0(7) . . ?
O4B M2A O2B 96.7(7) . . ?
O2A M2A O2B 176.5(7) . . ?
O4A M2A O1B 171.6(8) . . ?
O4B M2A O1B 95.2(7) . . ?
O2A M2A O1B 83.9(6) . . ?
O2B M2A O1B 92.6(7) . . ?
O4A M2A O1A 90.0(8) . . ?
O4B M2A O1A 176.6(6) . . ?
O2A M2A O1A 94.1(7) . . ?
O2B M2A O1A 85.1(6) . . ?
O1B M2A O1A 81.8(5) . . ?
O4A M2A M4A 43.8(5) . . ?
O4B M2A M4A 90.9(4) . . ?
O2A M2A M4A 138.6(6) . . ?
O2B M2A M4A 44.8(4) . . ?
O1B M2A M4A 137.5(6) . . ?
O1A M2A M4A 92.4(4) . . ?
O4A M2A M1A 86.6(4) . . ?
O4B M2A M1A 140.3(7) . . ?
O2A M2A M1A 135.7(6) . . ?
O2B M2A M1A 43.5(5) . . ?
O1B M2A M1A 88.2(4) . . ?
O1A M2A M1A 41.6(4) . . ?
M4A M2A M1A 62.0(2) . . ?
O4A M2A M1A 136.7(7) . 1_554 ?
O4B M2A M1A 89.0(4) . 1_554 ?
O2A M2A M1A 41.9(5) . 1_554 ?
O2B M2A M1A 134.7(6) . 1_554 ?
O1B M2A M1A 42.0(4) . 1_554 ?
O1A M2A M1A 87.6(4) . 1_554 ?
M4A M2A M1A 179.5(5) . 1_554 ?
M1A M2A M1A 117.7(2) . 1_554 ?
O4A M2A M4B 94.6(4) . 1_554 ?
O4B M2A M4B 40.0(4) . 1_554 ?
O2A M2A M4B 43.9(5) . 1_554 ?
O2B M2A M4B 136.7(6) . 1_554 ?
O1B M2A M4B 90.7(4) . 1_554 ?
O1A M2A M4B 138.0(6) . 1_554 ?
M4A M2A M4B 119.0(2) . 1_554 ?
M1A M2A M4B 178.8(3) . 1_554 ?
M1A M2A M4B 61.2(2) 1_554 1_554 ?
O4A M2A M4A 94.6(4) . 1_554 ?
O4B M2A M4A 40.0(4) . 1_554 ?
O2A M2A M4A 43.9(5) . 1_554 ?
O2B M2A M4A 136.7(6) . 1_554 ?
O1B M2A M4A 90.7(4) . 1_554 ?
O1A M2A M4A 138.0(6) . 1_554 ?
M4A M2A M4A 119.0(2) . 1_554 ?
M1A M2A M4A 178.8(3) . 1_554 ?
M1A M2A M4A 61.2(2) 1_554 1_554 ?
M4B M2A M4A 0.00(15) 1_554 1_554 ?
O1A M3A O1A 94.0(10) 7_565 . ?
O1A M3A O1B 178.6(11) 7_565 . ?
O1A M3A O1B 84.8(5) . . ?
O1A M3A O1B 84.8(5) 7_565 7_565 ?
O1A M3A O1B 178.6(11) . 7_565 ?
O1B M3A O1B 96.5(10) . 7_565 ?
O1A M3A O3A 94.0(8) 7_565 . ?
O1A M3A O3A 94.0(8) . . ?
O1B M3A O3A 85.6(8) . . ?
O1B M3A O3A 85.6(8) 7_565 . ?
O1A M3A O3B 85.4(8) 7_565 . ?
O1A M3A O3B 85.4(8) . . ?
O1B M3A O3B 95.0(8) . . ?
O1B M3A O3B 95.0(8) 7_565 . ?
O3A M3A O3B 179.1(14) . . ?
O1A M3A M1A 42.0(5) 7_565 7_565 ?
O1A M3A M1A 89.9(5) . 7_565 ?
O1B M3A M1A 138.3(8) . 7_565 ?
O1B M3A M1A 89.5(4) 7_565 7_565 ?
O3A M3A M1A 136.1(7) . 7_565 ?
O3B M3A M1A 43.4(6) . 7_565 ?
O1A M3A M1A 89.9(5) 7_565 . ?
O1A M3A M1A 42.0(5) . . ?
O1B M3A M1A 89.5(4) . . ?
O1B M3A M1A 138.3(8) 7_565 . ?
O3A M3A M1A 136.1(7) . . ?
O3B M3A M1A 43.4(6) . . ?
M1A M3A M1A 60.8(3) 7_565 . ?
O1A M3A M1A 137.2(8) 7_565 1_554 ?
O1A M3A M1A 90.0(4) . 1_554 ?
O1B M3A M1A 42.4(5) . 1_554 ?
O1B M3A M1A 90.6(5) 7_565 1_554 ?
O3A M3A M1A 43.2(6) . 1_554 ?
O3B M3A M1A 137.4(7) . 1_554 ?
M1A M3A M1A 179.2(7) 7_565 1_554 ?
M1A M3A M1A 119.43(16) . 1_554 ?
O1A M3A M1A 90.0(4) 7_565 7_564 ?
O1A M3A M1A 137.2(8) . 7_564 ?
O1B M3A M1A 90.6(5) . 7_564 ?
O1B M3A M1A 42.4(5) 7_565 7_564 ?
O3A M3A M1A 43.2(6) . 7_564 ?
O3B M3A M1A 137.4(7) . 7_564 ?
M1A M3A M1A 119.43(16) 7_565 7_564 ?
M1A M3A M1A 179.2(7) . 7_564 ?
M1A M3A M1A 60.3(3) 1_554 7_564 ?
O1A M3A M2A 137.1(8) 7_565 . ?
O1A M3A M2A 43.1(5) . . ?
O1B M3A M2A 41.6(5) . . ?
O1B M3A M2A 138.2(7) 7_565 . ?
O3A M3A M2A 89.9(3) . . ?
O3B M3A M2A 90.1(3) . . ?
M1A M3A M2A 120.5(3) 7_565 . ?
M1A M3A M2A 59.7(2) . . ?
M1A M3A M2A 59.8(2) 1_554 . ?
M1A M3A M2A 120.0(3) 7_564 . ?
O1A M3A M2A 43.1(5) 7_565 7_565 ?
O1A M3A M2A 137.1(8) . 7_565 ?
O1B M3A M2A 138.2(7) . 7_565 ?
O1B M3A M2A 41.6(5) 7_565 7_565 ?
O3A M3A M2A 89.9(3) . 7_565 ?
O3B M3A M2A 90.1(3) . 7_565 ?
M1A M3A M2A 59.7(2) 7_565 7_565 ?
M1A M3A M2A 120.5(3) . 7_565 ?
M1A M3A M2A 120.0(3) 1_554 7_565 ?
M1A M3A M2A 59.8(2) 7_564 7_565 ?
M2A M3A M2A 179.8(6) . 7_565 ?
O4B M4A O4A 168.5(6) 1_556 . ?
O4B M4A O2B 93.1(6) 1_556 . ?
O4A M4A O2B 83.8(6) . . ?
O4B M4A O2A 81.6(6) 1_556 1_556 ?
O4A M4A O2A 87.0(6) . 1_556 ?
O2B M4A O2A 83.2(5) . 1_556 ?
O4B M4A O5A 115.4(5) 1_556 . ?
O4A M4A O5A 70.2(5) . . ?
O2B M4A O5A 149.7(5) . . ?
O2A M4A O5A 109.9(8) 1_556 . ?
O4B M4A O5B 107.5(6) 1_556 . ?
O4A M4A O5B 83.7(6) . . ?
O2B M4A O5B 91.2(5) . . ?
O2A M4A O5B 169.6(5) 1_556 . ?
O5A M4A O5B 71.2(5) . . ?
O4B M4A T2A 151.2(5) 1_556 . ?
O4A M4A T2A 34.2(3) . . ?
O2B M4A T2A 115.7(4) . . ?
O2A M4A T2A 102.4(5) 1_556 . ?
O5A M4A T2A 36.2(3) . . ?
O5B M4A T2A 72.2(4) . . ?
O4B M4A M2A 136.6(5) 1_556 . ?
O4A M4A M2A 40.8(5) . . ?
O2B M4A M2A 43.6(4) . . ?
O2A M4A M2A 88.8(4) 1_556 . ?
O5A M4A M2A 107.7(4) . . ?
O5B M4A M2A 81.1(3) . . ?
T2A M4A M2A 72.2(3) . . ?
O4B M4A M2A 40.1(4) 1_556 1_556 ?
O4A M4A M2A 128.5(5) . 1_556 ?
O2B M4A M2A 88.6(4) . 1_556 ?
O2A M4A M2A 41.5(5) 1_556 1_556 ?
O5A M4A M2A 119.6(5) . 1_556 ?
O5B M4A M2A 147.5(5) . 1_556 ?
T2A M4A M2A 135.9(4) . 1_556 ?
M2A M4A M2A 119.0(2) . 1_556 ?
O4B M4A T2B 28.2(3) 1_556 1_556 ?
O4A M4A T2B 162.4(3) . 1_556 ?
O2B M4A T2B 108.0(5) . 1_556 ?
O2A M4A T2B 106.9(4) 1_556 1_556 ?
O5A M4A T2B 94.5(4) . 1_556 ?
O5B M4A T2B 83.1(3) . 1_556 ?
T2A M4A T2B 129.5(2) . 1_556 ?
M2A M4A T2B 146.7(4) . 1_556 ?
M2A M4A T2B 66.2(2) 1_556 1_556 ?
O4B M4A M1A 87.5(3) 1_556 . ?
O4A M4A M1A 82.7(4) . . ?
O2B M4A M1A 42.2(4) . . ?
O2A M4A M1A 41.0(4) 1_556 . ?
O5A M4A M1A 142.3(6) . . ?
O5B M4A M1A 132.5(4) . . ?
T2A M4A M1A 114.4(3) . . ?
M2A M4A M1A 59.6(2) . . ?
M2A M4A M1A 59.4(2) 1_556 . ?
T2B M4A M1A 114.8(3) 1_556 . ?
O4B M4A T2B 77.6(5) 1_556 5 ?
O4A M4A T2B 102.8(5) . 5 ?
O2B M4A T2B 24.5(4) . 5 ?
O2A M4A T2B 99.5(5) 1_556 5 ?
O5A M4A T2B 149.0(5) . 5 ?
O5B M4A T2B 78.1(4) . 5 ?
T2A M4A T2B 128.6(3) . 5 ?
M2A M4A T2B 62.3(3) . 5 ?
M2A M4A T2B 88.8(3) 1_556 5 ?
T2B M4A T2B 85.8(3) 1_556 5 ?
M1A M4A T2B 61.1(3) . 5 ?
O1A T1A O6A 112.2(10) 4_554 . ?
O1A T1A O7A 109.8(10) 4_554 1_554 ?
O6A T1A O7A 109.1(10) . 1_554 ?
O1A T1A O5A 110.4(9) 4_554 1_554 ?
O6A T1A O5A 107.9(8) . 1_554 ?
O7A T1A O5A 107.3(9) 1_554 1_554 ?
O1A T1A M1A 34.0(5) 4_554 4_554 ?
O6A T1A M1A 80.2(8) . 4_554 ?
O7A T1A M1A 112.1(9) 1_554 4_554 ?
O5A T1A M1A 134.3(7) 1_554 4_554 ?
O1A T1A M3A 31.7(5) 4_554 6_655 ?
O6A T1A M3A 134.9(8) . 6_655 ?
O7A T1A M3A 80.0(10) 1_554 6_655 ?
O5A T1A M3A 111.0(7) 1_554 6_655 ?
M1A T1A M3A 56.4(3) 4_554 6_655 ?
O1A T1A M2A 34.2(5) 4_554 4_554 ?
O6A T1A M2A 110.7(7) . 4_554 ?
O7A T1A M2A 135.0(9) 1_554 4_554 ?
O5A T1A M2A 79.3(7) 1_554 4_554 ?
M1A T1A M2A 56.7(3) 4_554 4_554 ?
M3A T1A M2A 57.2(3) 6_655 4_554 ?
O1B T1B O6B 109.6(9) 5 1_556 ?
O1B T1B O7B 111.7(11) 5 . ?
O6B T1B O7B 108.0(9) 1_556 . ?
O1B T1B O5B 110.5(8) 5 . ?
O6B T1B O5B 108.9(8) 1_556 . ?
O7B T1B O5B 108.1(9) . . ?
O1B T1B M3A 34.3(5) 5 5 ?
O6B T1B M3A 129.6(8) 1_556 5 ?
O7B T1B M3A 78.2(10) . 5 ?
O5B T1B M3A 116.5(6) . 5 ?
O1B T1B M1A 33.3(5) 5 5_556 ?
O6B T1B M1A 77.3(7) 1_556 5_556 ?
O7B T1B M1A 116.0(9) . 5_556 ?
O5B T1B M1A 130.9(7) . 5_556 ?
M3A T1B M1A 56.9(3) 5 5_556 ?
O1B T1B M2A 33.1(5) 5 5 ?
O6B T1B M2A 114.8(7) 1_556 5 ?
O7B T1B M2A 131.8(9) . 5 ?
O5B T1B M2A 78.3(7) . 5 ?
M3A T1B M2A 58.0(3) 5 5 ?
M1A T1B M2A 56.8(3) 5_556 5 ?
O4A T2A O6A 113.1(9) . . ?
O4A T2A O2A 115.6(9) . 4 ?
O6A T2A O2A 109.7(9) . 4 ?
O4A T2A O5A 99.4(8) . . ?
O6A T2A O5A 106.1(8) . . ?
O2A T2A O5A 112.2(9) 4 . ?
O4A T2A M4A 47.0(6) . . ?
O6A T2A M4A 116.7(9) . . ?
O2A T2A M4A 133.5(6) 4 . ?
O5A T2A M4A 52.7(6) . . ?
O4A T2A M2A 110.4(7) . 4 ?
O6A T2A M2A 133.6(8) . 4 ?
O2A T2A M2A 33.3(5) 4 4 ?
O5A T2A M2A 81.6(7) . 4 ?
M4A T2A M2A 104.3(3) . 4 ?
O4A T2A M1A 142.6(8) . 4_554 ?
O6A T2A M1A 78.3(8) . 4_554 ?
O2A T2A M1A 33.5(4) 4 4_554 ?
O5A T2A M1A 111.8(7) . 4_554 ?
M4A T2A M1A 159.7(4) . 4_554 ?
M2A T2A M1A 57.2(3) 4 4_554 ?
O4A T2A M4A 86.0(7) . 4_554 ?
O6A T2A M4A 111.6(7) . 4_554 ?
O2A T2A M4A 33.4(4) 4 4_554 ?
O5A T2A M4A 136.2(8) . 4_554 ?
M4A T2A M4A 122.1(2) . 4_554 ?
M2A T2A M4A 56.4(3) 4 4_554 ?
M1A T2A M4A 57.3(2) 4_554 4_554 ?
O2B T2B O4B 115.5(8) 5 . ?
O2B T2B O6B 108.0(9) 5 . ?
O4B T2B O6B 105.2(8) . . ?
O2B T2B O5B 108.0(9) 5 . ?
O4B T2B O5B 109.3(8) . . ?
O6B T2B O5B 110.8(7) . . ?
O2B T2B M4A 123.9(6) 5 1_554 ?
O4B T2B M4A 35.9(5) . 1_554 ?
O6B T2B M4A 69.6(5) . 1_554 ?
O5B T2B M4A 125.7(8) . 1_554 ?
O2B T2B M1A 33.4(5) 5 5 ?
O4B T2B M1A 133.5(7) . 5 ?
O6B T2B M1A 75.6(7) . 5 ?
O5B T2B M1A 113.6(7) . 5 ?
M4A T2B M1A 118.4(3) 1_554 5 ?
O2B T2B M2A 31.8(5) 5 5 ?
O4B T2B M2A 120.6(7) . 5 ?
O6B T2B M2A 128.1(7) . 5 ?
O5B T2B M2A 77.3(7) . 5 ?
M4A T2B M2A 147.6(3) 1_554 5 ?
M1A T2B M2A 55.8(3) 5 5 ?
O2B T2B M4A 33.2(4) 5 5 ?
O4B T2B M4A 82.7(7) . 5 ?
O6B T2B M4A 114.3(6) . 5 ?
O5B T2B M4A 127.9(7) . 5 ?
M4A T2B M4A 94.2(3) 1_554 5 ?
M1A T2B M4A 57.1(2) 5 5 ?
M2A T2B M4A 54.8(3) 5 5 ?
T1A O1A M1A 119.6(8) 4 . ?
T1A O1A M3A 123.8(9) 4 . ?
M1A O1A M3A 95.7(8) . . ?
T1A O1A M2A 120.8(8) 4 . ?
M1A O1A M2A 94.0(8) . . ?
M3A O1A M2A 96.1(8) . . ?
T1B O1B M3A 119.4(9) 5 . ?
T1B O1B M1A 121.3(9) 5 1_554 ?
M3A O1B M1A 95.3(8) . 1_554 ?
T1B O1B M2A 121.9(8) 5 . ?
M3A O1B M2A 97.4(8) . . ?
M1A O1B M2A 95.4(8) 1_554 . ?
T2A O2A M2A 120.7(9) 4_554 . ?
T2A O2A M1A 120.6(8) 4_554 1_554 ?
M2A O2A M1A 96.8(8) . 1_554 ?
T2A O2A M4A 121.7(8) 4_554 1_554 ?
M2A O2A M4A 94.6(8) . 1_554 ?
M1A O2A M4A 96.2(8) 1_554 1_554 ?
T2A O2A M4B 121.7(8) 4_554 1_554 ?
M2A O2A M4B 94.6(8) . 1_554 ?
M1A O2A M4B 96.2(8) 1_554 1_554 ?
M4A O2A M4B 0.0(5) 1_554 1_554 ?
T2B O2B M2A 124.1(9) 5 . ?
T2B O2B M1A 121.9(8) 5 . ?
M2A O2B M1A 93.7(7) . . ?
T2B O2B M4A 122.3(7) 5 . ?
M2A O2B M4A 91.6(7) . . ?
M1A O2B M4A 95.2(7) . . ?
M1A O3A M1A 94.2(11) 1_554 7_564 ?
M1A O3A M3A 93.6(11) 1_554 . ?
M1A O3A M3A 93.6(11) 7_564 . ?
M1A O3B M1A 94.9(11) 7_565 . ?
M1A O3B M3A 92.8(10) 7_565 . ?
M1A O3B M3A 92.8(10) . . ?
T2A O4A M2A 147.7(9) . . ?
T2A O4A M4A 98.8(6) . . ?
M2A O4A M4A 95.5(9) . . ?
T2B O4B M4B 115.9(6) . 1_554 ?
T2B O4B M4A 115.9(6) . 1_554 ?
M4B O4B M4A 0.0(4) 1_554 1_554 ?
T2B O4B M2A 135.2(7) . . ?
M4B O4B M2A 99.9(8) 1_554 . ?
M4A O4B M2A 99.9(8) 1_554 . ?
T1A O5A T2A 134.7(12) 1_556 . ?
T1A O5A M4A 125.8(7) 1_556 . ?
T2A O5A M4A 91.1(6) . . ?
T1B O5B T2B 129.8(10) . . ?
T1B O5B M4A 103.8(5) . . ?
T2B O5B M4A 121.5(6) . . ?
T1A O6A T2A 136.5(14) . . ?
T1B O6B T2B 131.4(10) 1_554 . ?
T1A O7A T1A 135.2(18) 1_556 7_556 ?
T1B O7B T1B 129.4(17) 7 . ?
 
_diffrn_measured_fraction_theta_max    0.119
_diffrn_reflns_theta_full              37.07
_diffrn_measured_fraction_theta_full   0.119
_refine_diff_density_max    1.083
_refine_diff_density_min   -0.840
_refine_diff_density_rms    0.245
