 
data_11lp31c
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Al0.42 Ca0.19 Cl0.11 K0.09 Na0.28 O2.56 S0.11 Si0.42'
_chemical_formula_weight          88.89
 
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'
 'Na'  'Na'   0.0362   0.0249
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al'   0.0645   0.0514
 '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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 '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'
 'Ca'  'Ca'   0.2262   0.3064
 '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'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, z+1/2'
 'x-y, -y, z+1/2'
 '-x, -x+y, z+1/2'
 
_cell_length_a                    12.7961(7)
_cell_length_b                    12.7961(7)
_cell_length_c                    21.4094(13)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      3035.9(3)
_cell_formula_units_Z             57
_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     2.771
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2505
_exptl_absorpt_coefficient_mu     1.523
_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      0.71073
_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             72135
_diffrn_reflns_av_R_equivalents   0.0290
_diffrn_reflns_av_sigmaI/netI     0.0157
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -32
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          1.90
_diffrn_reflns_theta_max          32.67
_reflns_number_total              7339
_reflns_number_gt                 6676
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0535P)²+2.1250P] where P=(Fo²+2Fc²)/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    0.07(5)
_refine_ls_number_reflns          7339
_refine_ls_number_parameters      352
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0430
_refine_ls_R_factor_gt            0.0383
_refine_ls_wR_factor_ref          0.1000
_refine_ls_wR_factor_gt           0.0962
_refine_ls_goodness_of_fit_ref    1.080
_refine_ls_restrained_S_all       1.080
_refine_ls_shift/su_max           0.021
_refine_ls_shift/su_mean          0.002
 
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
Si1 Si 0.74760(13) 0.74691(13) 0.49553(10) 0.00747(15) Uani 1 1 d . . .
Si2 Si 0.07664(13) 0.66184(13) 0.86952(6) 0.0079(3) Uani 1 1 d . . .
Si3 Si 0.74876(7) 0.74433(7) 0.74488(10) 0.00669(14) Uani 1 1 d . . .
Si4 Si 0.07677(12) 0.66149(13) 0.62176(7) 0.0068(2) Uani 1 1 d . . .
Al1 Al -0.0014(3) 0.74087(14) 0.99576(10) 0.00779(17) Uani 1 1 d . . .
Al2 Al 0.59627(15) 0.67567(15) 0.86869(8) 0.0080(3) Uani 1 1 d . . .
Al3 Al 0.73815(8) 0.99576(7) 0.74529(10) 0.00728(17) Uani 1 1 d . . .
Al4 Al 0.59642(14) 0.67574(14) 0.62227(9) 0.0077(3) Uani 1 1 d . . .
O1 O -0.0095(3) 0.6612(3) 0.67641(19) 0.0154(7) Uani 1 1 d . . .
O2 O 0.6837(4) 0.6716(4) 0.68260(19) 0.0191(8) Uani 1 1 d . . .
O3 O 0.0041(4) 0.6518(3) 0.8054(2) 0.0157(7) Uani 1 1 d . . .
O4 O 0.6663(4) 0.6635(4) 0.8028(2) 0.0207(8) Uani 1 1 d . . .
O5 O 0.76877(14) 0.87828(19) 0.74640(13) 0.0149(3) Uani 1 1 d . . .
O6 O -0.0005(4) 0.6650(4) 0.9277(2) 0.0167(7) Uani 1 1 d . . .
O7 O 0.6776(4) 0.6762(4) 0.4336(2) 0.0197(8) Uani 1 1 d . . .
O8 O 0.0138(4) 0.6564(3) 0.5544(2) 0.0140(7) Uani 1 1 d . . .
O9 O 0.6593(4) 0.6685(4) 0.5520(2) 0.0213(8) Uani 1 1 d . . .
O10 O 0.8755(4) 0.7595(2) 0.50394(12) 0.0222(5) Uani 1 1 d . . .
O11 O 0.7749(2) 0.8851(4) 0.49620(10) 0.0185(4) Uani 1 1 d . . .
O12 O 0.8819(3) 0.76361(16) 0.75180(11) 0.0182(3) Uani 1 1 d . . .
O13 O 0.0912(2) 0.5438(4) 0.62705(11) 0.0232(5) Uani 1 1 d . . .
O14 O 0.0881(2) 0.5423(4) 0.87763(10) 0.0211(4) Uani 1 1 d . . .
O15 O 0.2131(4) 0.7730(4) 0.62731(12) 0.0183(5) Uani 1 1 d . . .
O16 O 0.2138(4) 0.7709(4) 0.86833(12) 0.0181(5) Uani 1 1 d . . .
Ca1 Ca 1.0000 1.0000 0.50208(5) 0.01395(15) Uani 1 3 d S . .
Ca2 Ca 1.0000 1.0000 0.75160(5) 0.01284(15) Uani 1 3 d S . .
Ca3 Ca 0.3333 0.6667 0.63241(5) 0.0204(2) Uani 1 3 d S . .
Ca4 Ca 0.3333 0.6667 0.87799(7) 0.0285(3) Uani 1 3 d S . .
Cl1 Cl 0.0000 0.0000 0.62613(9) 0.0676(7) Uani 1 3 d S . .
Cl2 Cl 0.0000 0.0000 0.87627(9) 0.0659(7) Uani 1 3 d S . .
Cl3 Cl 0.3000(15) 0.6436(17) 0.75321(14) 0.071(3) Uani 0.33 1 d P . .
M1 K 0.56059(11) 0.7815(2) 0.36281(6) 0.0358(3) Uani 0.791(4) 1 d P . .
M2 K 0.00503(14) 0.49818(12) 0.49051(6) 0.0332(3) Uani 0.796(3) 1 d P . .
M3 K 0.51909(18) 0.48826(18) 0.74070(9) 0.0394(4) Uani 0.572(3) 1 d P . .
M4 K 0.7774(8) 0.5553(5) 0.6268(4) 0.0541(16) Uani 0.49(2) 1 d P . .
M4A K 0.7910(12) 0.5768(16) 0.6178(4) 0.060(3) Uani 0.30(2) 1 d P . .
S1 S 0.6667 0.3333 0.74496(13) 0.0421(3) Uani 1 3 d S . .
S2 S 0.3333 0.6667 0.46514(8) 0.0285(3) Uani 1 3 d S . .
S3 S 0.3333 0.6667 0.03217(12) 0.0693(8) Uani 1 3 d S . .
OS1A O 0.4097(13) 0.7754(12) 0.2626(6) 0.063(4) Uiso 0.33 1 d P . .
OS1B O 0.4461(15) 0.7585(15) 0.2192(9) 0.084(5) Uiso 0.33 1 d P . .
OS1C O 0.4220(14) 0.6776(15) 0.2941(8) 0.076(4) Uiso 0.33 1 d P . .
OS1D O 0.3742(15) 0.7769(11) 0.1983(6) 0.059(3) Uiso 0.33 1 d P . .
OS2A O 0.3333 0.6667 0.5303(4) 0.157(6) Uani 1 3 d S . .
OS2B O 0.2098(4) 0.5990(7) 0.4411(2) 0.0716(13) Uani 1 1 d . . .
OS3A O 0.2320(16) 0.5780(16) 0.0714(8) 0.077(5) Uiso 0.33 1 d P . .
OS3B O 0.2140(13) 0.6200(16) 0.0443(6) 0.054(3) Uiso 0.33 1 d P . .
OS3C O 0.2779(13) 0.639(4) 0.9771(8) 0.098(5) Uiso 0.33 1 d P . .
OS3D O 0.206(2) 0.598(5) -0.0039(13) 0.139(8) Uiso 0.33 1 d P . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Si1 O10 1.572(5) . ?
Si1 O7 1.603(4) . ?
Si1 O9 1.616(5) . ?
Si1 O11 1.622(5) . ?
Si1 M2 3.1109(16) 2_665 ?
Si1 Ca1 3.2372(9) . ?
Si1 M4A 3.621(14) . ?
Si1 M4 3.872(9) . ?
Si1 M1 3.880(3) . ?
Si2 O6 1.603(4) . ?
Si2 O16 1.606(5) . ?
Si2 O14 1.618(5) . ?
Si2 O3 1.627(5) . ?
Si2 M2 3.1947(19) 6 ?
Si2 Ca4 3.2593(14) . ?
Si2 M1 3.327(3) 4_455 ?
Si2 M3 3.417(3) 3_565 ?
Si3 O2 1.601(4) . ?
Si3 O5 1.602(3) . ?
Si3 O12 1.602(3) . ?
Si3 O4 1.621(5) . ?
Si3 M3 3.123(2) . ?
Si3 Ca2 3.2468(8) . ?
Si3 M1 3.614(2) 4 ?
Si3 M4 3.642(8) . ?
Si3 M4A 3.667(10) . ?
Si4 O1 1.607(4) . ?
Si4 O13 1.611(5) . ?
Si4 O15 1.614(5) . ?
Si4 O8 1.637(4) . ?
Si4 M3 3.246(2) 3_565 ?
Si4 M4A 3.254(12) 1_455 ?
Si4 Ca3 3.2584(13) . ?
Si4 M2 3.345(2) . ?
Si4 M4 3.366(9) 1_455 ?
Al1 O11 1.712(5) 4_455 ?
Al1 O8 1.728(4) 6 ?
Al1 O10 1.741(5) 6_665 ?
Al1 O6 1.754(5) . ?
Al1 M2 3.1491(16) 6 ?
Al1 Ca1 3.3096(10) 4_455 ?
Al1 M4A 3.587(13) 6_665 ?
Al1 M1 3.838(3) 4_455 ?
Al1 M4 3.867(10) 6_665 ?
Al2 O7 1.719(4) 4 ?
Al2 O4 1.720(5) . ?
Al2 O16 1.721(5) 3_565 ?
Al2 O14 1.730(5) 2_665 ?
Al2 M2 3.243(2) 5_665 ?
Al2 Ca4 3.3145(16) . ?
Al2 M1 3.361(3) 4 ?
Al2 M3 3.445(3) . ?
Al3 O12 1.723(3) 3_675 ?
Al3 O3 1.731(5) 3_565 ?
Al3 O5 1.733(3) . ?
Al3 O1 1.761(4) 3_565 ?
Al3 M3 3.147(2) 2_665 ?
Al3 Ca2 3.3266(9) . ?
Al3 M1 3.638(2) 5_675 ?
Al3 M4A 3.688(11) 3_675 ?
Al3 M4 3.694(7) 3_675 ?
Al4 O15 1.708(5) 3_565 ?
Al4 O13 1.726(5) 2_665 ?
Al4 O2 1.726(4) . ?
Al4 O9 1.730(5) . ?
Al4 M3 3.285(3) . ?
Al4 M4A 3.311(13) . ?
Al4 Ca3 3.3171(15) . ?
Al4 M4 3.364(9) . ?
Al4 M2 3.388(2) 2_665 ?
O1 Al3 1.761(4) 2_665 ?
O1 M4A 2.549(12) 1_455 ?
O1 M3 2.581(5) 3_565 ?
O1 M4 2.589(9) 1_455 ?
O2 M3 2.559(5) . ?
O2 M4 2.620(9) . ?
O2 M4A 2.635(12) . ?
O3 Al3 1.731(5) 2_665 ?
O3 M3 2.434(4) 3_565 ?
O3 M1 2.768(5) 4_455 ?
O4 M3 2.473(5) . ?
O4 M1 2.738(5) 4 ?
O5 Ca2 2.5661(16) . ?
O6 M2 2.553(4) 6 ?
O6 M1 2.787(5) 4_455 ?
O7 Al2 1.719(4) 4_554 ?
O7 M2 2.523(5) 2_665 ?
O7 M1 2.893(5) . ?
O8 Al1 1.728(4) 6_554 ?
O8 M2 2.399(4) . ?
O8 M4A 2.847(13) 1_455 ?
O8 M4 3.051(10) 1_455 ?
O9 M2 2.430(5) 2_665 ?
O9 M4A 2.861(14) . ?
O9 M4 3.023(10) . ?
O10 Al1 1.741(5) 6_654 ?
O10 Ca1 2.666(2) . ?
O10 M4A 3.171(15) . ?
O11 Al1 1.712(5) 4_564 ?
O11 Ca1 2.498(2) . ?
O12 Al3 1.723(3) 2_765 ?
O12 Ca2 2.6196(18) . ?
O12 M1 3.273(2) 4 ?
O13 Al4 1.726(5) 3_565 ?
O13 Ca3 2.686(3) . ?
O13 M3 2.784(3) 3_565 ?
O13 M2 3.075(3) . ?
O14 Al2 1.730(5) 3_565 ?
O14 M2 2.628(3) 6 ?
O14 Ca4 2.718(2) . ?
O14 M3 3.214(3) 3_565 ?
O15 Al4 1.708(5) 2_665 ?
O15 Ca3 2.514(2) . ?
O16 Al2 1.721(5) 2_665 ?
O16 Ca4 2.490(2) . ?
Ca1 O11 2.498(2) 3_675 ?
Ca1 O11 2.498(2) 2_765 ?
Ca1 Cl1 2.656(2) 1_665 ?
Ca1 O10 2.666(2) 2_765 ?
Ca1 O10 2.666(2) 3_675 ?
Ca1 Cl2 2.694(2) 4_664 ?
Ca1 Si1 3.2372(9) 3_675 ?
Ca1 Si1 3.2372(9) 2_765 ?
Ca1 Al1 3.3096(10) 5_774 ?
Ca2 O5 2.5661(16) 3_675 ?
Ca2 O5 2.5661(16) 2_765 ?
Ca2 O12 2.6196(18) 2_765 ?
Ca2 O12 2.6196(18) 3_675 ?
Ca2 Cl2 2.669(2) 1_665 ?
Ca2 Cl1 2.686(2) 1_665 ?
Ca2 Si3 3.2468(8) 2_765 ?
Ca2 Si3 3.2468(8) 3_675 ?
Ca2 Al3 3.3266(9) 3_675 ?
Ca3 OS2A 2.185(8) . ?
Ca3 O15 2.514(2) 2_665 ?
Ca3 O15 2.514(2) 3_565 ?
Ca3 Cl3 2.614(4) 3_565 ?
Ca3 Cl3 2.614(4) . ?
Ca3 Cl3 2.614(4) 2_665 ?
Ca3 O13 2.686(3) 3_565 ?
Ca3 O13 2.686(3) 2_665 ?
Ca3 Si4 3.2584(14) 3_565 ?
Ca4 OS3C 2.209(17) 3_565 ?
Ca4 OS3C 2.209(17) 2_665 ?
Ca4 OS3C 2.209(17) . ?
Ca4 O16 2.490(2) 3_565 ?
Ca4 O16 2.490(2) 2_665 ?
Ca4 Cl3 2.698(3) 3_565 ?
Ca4 Cl3 2.698(3) . ?
Ca4 Cl3 2.698(3) 2_665 ?
Ca4 O14 2.718(2) 3_565 ?
Ca4 O14 2.718(2) 2_665 ?
Cl1 Ca1 2.656(2) 1_445 ?
Cl1 Ca2 2.686(2) 1_445 ?
Cl2 Ca2 2.669(2) 1_445 ?
Cl2 Ca1 2.694(2) 4_445 ?
Cl3 Cl3 0.656(19) 3_565 ?
Cl3 Cl3 0.656(18) 2_665 ?
Cl3 M3 3.676(17) 3_565 ?
M1 OS1C 2.172(16) . ?
M1 OS2B 2.701(8) 2_665 ?
M1 O4 2.738(5) 4_554 ?
M1 O3 2.768(5) 4_564 ?
M1 O6 2.787(5) 4_564 ?
M1 OS2B 2.806(8) 3_565 ?
M1 OS1A 2.861(13) . ?
M1 OS1C 3.199(17) 2_665 ?
M1 OS1A 3.272(15) 3_565 ?
M1 O12 3.273(2) 4_554 ?
M1 Si2 3.327(3) 4_564 ?
M2 OS3D 2.35(2) 6 ?
M2 O9 2.430(5) 3_565 ?
M2 OS2B 2.503(5) . ?
M2 O7 2.523(5) 3_565 ?
M2 O6 2.553(4) 6_554 ?
M2 O14 2.628(2) 6_554 ?
M2 OS3B 2.695(15) 6 ?
M2 Si1 3.1109(15) 3_565 ?
M2 OS3C 3.149(15) 6_554 ?
M2 Al1 3.1491(16) 6_554 ?
M3 OS1A 2.222(13) 6_655 ?
M3 OS1D 2.319(12) 6_655 ?
M3 O3 2.434(4) 2_665 ?
M3 OS1B 2.545(17) 6_655 ?
M3 O1 2.581(5) 2_665 ?
M3 O13 2.784(3) 2_665 ?
M3 OS1C 2.803(16) 4 ?
M3 Al3 3.147(2) 3_565 ?
M3 O14 3.214(3) 2_665 ?
M4 OS3A 2.029(19) 5_665 ?
M4 OS1B 2.36(2) 4 ?
M4 OS1D 2.476(18) 6_655 ?
M4 O1 2.589(9) 1_655 ?
M4 OS3B 2.644(18) 6_655 ?
M4 OS1D 2.775(18) 4 ?
M4 OS3A 2.876(18) 6_655 ?
M4 OS3B 2.897(18) 5_665 ?
M4 O8 3.051(10) 1_655 ?
M4 S3 3.186(6) 4 ?
M4A OS3A 2.12(2) 5_665 ?
M4A O1 2.549(12) 1_655 ?
M4A OS1B 2.64(2) 4 ?
M4A OS3B 2.67(2) 6_655 ?
M4A OS1D 2.77(2) 6_655 ?
M4A O8 2.847(13) 1_655 ?
M4A OS3B 2.97(2) 5_665 ?
M4A OS3A 2.99(2) 6_655 ?
M4A OS1D 3.04(2) 4 ?
S1 OS1A 1.294(13) 5_665 ?
S1 OS1A 1.294(13) 4 ?
S1 OS1A 1.294(13) 6_655 ?
S1 OS1B 1.439(17) 5_665 ?
S1 OS1B 1.439(17) 4 ?
S1 OS1B 1.439(17) 6_655 ?
S1 OS1C 1.502(16) 5_665 ?
S1 OS1C 1.502(16) 6_655 ?
S1 OS1C 1.502(16) 4 ?
S1 OS1D 1.589(12) 5_665 ?
S1 OS1D 1.589(12) 4 ?
S1 OS1D 1.589(12) 6_655 ?
S2 OS2A 1.396(8) . ?
S2 OS2B 1.464(4) . ?
S2 OS2B 1.464(4) 3_565 ?
S2 OS2B 1.464(4) 2_665 ?
S2 M1 3.3380(15) 2_665 ?
S2 M1 3.3380(15) 3_565 ?
S2 M2 3.6789(16) 3_565 ?
S2 M2 3.6789(16) 2_665 ?
S3 OS3C 1.330(16) 1_554 ?
S3 OS3C 1.330(16) 3_564 ?
S3 OS3C 1.330(16) 2_664 ?
S3 OS3B 1.358(15) . ?
S3 OS3B 1.358(15) 3_565 ?
S3 OS3B 1.358(15) 2_665 ?
S3 OS3A 1.484(18) 3_565 ?
S3 OS3A 1.484(18) . ?
S3 OS3A 1.484(18) 2_665 ?
S3 OS3D 1.61(2) . ?
S3 OS3D 1.61(2) 3_565 ?
S3 OS3D 1.61(2) 2_665 ?
OS1A OS1B 1.11(2) . ?
OS1A OS1C 1.190(19) 2_665 ?
OS1A S1 1.294(13) 4_554 ?
OS1A OS1D 1.453(19) . ?
OS1A OS1C 1.50(2) . ?
OS1A M3 2.222(13) 6_664 ?
OS1A M1 3.272(15) 2_665 ?
OS1B OS1D 1.15(2) . ?
OS1B S1 1.439(17) 4_554 ?
OS1B OS1D 1.56(2) 3_565 ?
OS1B M4 2.36(2) 4_554 ?
OS1B M3 2.545(17) 6_664 ?
OS1B M4A 2.64(2) 4_554 ?
OS1B M3 3.397(16) 4_554 ?
OS1C OS1A 1.190(19) 3_565 ?
OS1C S1 1.502(16) 4_554 ?
OS1C M3 2.803(16) 4_554 ?
OS1C M1 3.199(17) 3_565 ?
OS1D OS1B 1.56(2) 2_665 ?
OS1D S1 1.589(12) 4_554 ?
OS1D M3 2.319(12) 6_664 ?
OS1D M4 2.476(18) 6_664 ?
OS1D M4A 2.77(2) 6_664 ?
OS1D M4 2.775(18) 4_554 ?
OS1D M4A 3.04(2) 4_554 ?
OS2B M1 2.701(8) 3_565 ?
OS2B M1 2.806(8) 2_665 ?
OS3A OS3B 0.90(2) . ?
OS3A OS3D 1.69(3) . ?
OS3A M4 2.029(19) 5_564 ?
OS3A M4A 2.12(2) 5_564 ?
OS3A M4 2.876(18) 6_664 ?
OS3A M4A 2.99(2) 6_664 ?
OS3A M2 3.175(17) 6_554 ?
OS3B OS3D 1.06(3) . ?
OS3B OS3C 1.61(2) 1_554 ?
OS3B M4 2.644(18) 6_664 ?
OS3B M4A 2.67(2) 6_664 ?
OS3B M2 2.695(15) 6_554 ?
OS3B M4 2.897(18) 5_564 ?
OS3B M4A 2.97(2) 5_564 ?
OS3C OS3D 0.89(3) 1_556 ?
OS3C OS3C 1.06(3) 3_565 ?
OS3C OS3C 1.06(3) 2_665 ?
OS3C S3 1.330(16) 1_556 ?
OS3C OS3B 1.61(2) 1_556 ?
OS3C M2 3.149(15) 6 ?
OS3D OS3C 0.89(3) 1_554 ?
OS3D M2 2.35(2) 6_554 ?
OS3D Ca4 2.89(3) 1_554 ?
 
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
O10 Si1 O7 114.3(2) . . ?
O10 Si1 O9 110.3(2) . . ?
O7 Si1 O9 104.38(18) . . ?
O10 Si1 O11 103.98(11) . . ?
O7 Si1 O11 112.2(2) . . ?
O9 Si1 O11 111.9(2) . . ?
O10 Si1 M2 126.27(14) . 2_665 ?
O7 Si1 M2 53.85(17) . 2_665 ?
O9 Si1 M2 50.58(18) . 2_665 ?
O11 Si1 M2 129.57(13) . 2_665 ?
O10 Si1 Ca1 54.97(10) . . ?
O7 Si1 Ca1 126.66(18) . . ?
O9 Si1 Ca1 128.82(19) . . ?
O11 Si1 Ca1 49.14(9) . . ?
M2 Si1 Ca1 178.60(9) 2_665 . ?
O10 Si1 M4A 60.9(2) . . ?
O7 Si1 M4A 118.0(3) . . ?
O9 Si1 M4A 49.9(3) . . ?
O11 Si1 M4A 129.4(2) . . ?
M2 Si1 M4A 79.3(2) 2_665 . ?
Ca1 Si1 M4A 101.2(2) . . ?
O10 Si1 M4 63.56(18) . . ?
O7 Si1 M4 116.6(2) . . ?
O9 Si1 M4 47.4(2) . . ?
O11 Si1 M4 130.41(15) . . ?
M2 Si1 M4 76.75(11) 2_665 . ?
Ca1 Si1 M4 103.72(12) . . ?
M4A Si1 M4 2.7(3) . . ?
O10 Si1 M1 137.88(13) . . ?
O7 Si1 M1 41.91(18) . . ?
O9 Si1 M1 109.81(19) . . ?
O11 Si1 M1 72.00(12) . . ?
M2 Si1 M1 73.19(5) 2_665 . ?
Ca1 Si1 M1 106.33(6) . . ?
M4A Si1 M1 152.5(2) . . ?
M4 Si1 M1 149.94(10) . . ?
O6 Si2 O16 114.20(19) . . ?
O6 Si2 O14 106.77(18) . . ?
O16 Si2 O14 104.28(15) . . ?
O6 Si2 O3 108.9(2) . . ?
O16 Si2 O3 112.83(19) . . ?
O14 Si2 O3 109.53(17) . . ?
O6 Si2 M2 52.33(15) . 6 ?
O16 Si2 M2 116.49(11) . 6 ?
O14 Si2 M2 55.09(9) . 6 ?
O3 Si2 M2 130.57(16) . 6 ?
O6 Si2 Ca4 125.72(17) . . ?
O16 Si2 Ca4 48.01(10) . . ?
O14 Si2 Ca4 56.27(10) . . ?
O3 Si2 Ca4 125.36(16) . . ?
M2 Si2 Ca4 87.35(5) 6 . ?
O6 Si2 M1 56.62(16) . 4_455 ?
O16 Si2 M1 150.74(12) . 4_455 ?
O14 Si2 M1 104.98(11) . 4_455 ?
O3 Si2 M1 55.99(16) . 4_455 ?
M2 Si2 M1 81.24(5) 6 4_455 ?
Ca4 Si2 M1 161.22(6) . 4_455 ?
O6 Si2 M3 126.89(16) . 3_565 ?
O16 Si2 M3 118.08(12) . 3_565 ?
O14 Si2 M3 69.02(11) . 3_565 ?
O3 Si2 M3 40.94(13) . 3_565 ?
M2 Si2 M3 108.17(6) 6 3_565 ?
Ca4 Si2 M3 96.79(5) . 3_565 ?
M1 Si2 M3 72.98(5) 4_455 3_565 ?
O2 Si3 O5 113.43(19) . . ?
O2 Si3 O12 111.73(19) . . ?
O5 Si3 O12 104.16(10) . . ?
O2 Si3 O4 106.42(17) . . ?
O5 Si3 O4 111.87(19) . . ?
O12 Si3 O4 109.3(2) . . ?
O2 Si3 M3 54.77(17) . . ?
O5 Si3 M3 133.35(7) . . ?
O12 Si3 M3 122.33(8) . . ?
O4 Si3 M3 51.80(17) . . ?
O2 Si3 Ca2 126.00(18) . . ?
O5 Si3 Ca2 51.16(6) . . ?
O12 Si3 Ca2 53.10(7) . . ?
O4 Si3 Ca2 127.57(18) . . ?
M3 Si3 Ca2 175.40(4) . . ?
O2 Si3 M1 113.53(15) . 4 ?
O5 Si3 M1 132.34(13) . 4 ?
O12 Si3 M1 64.86(10) . 4 ?
O4 Si3 M1 45.64(16) . 4 ?
M3 Si3 M1 72.05(5) . 4 ?
Ca2 Si3 M1 104.24(5) . 4 ?
O2 Si3 M4 39.8(2) . . ?
O5 Si3 M4 135.19(19) . . ?
O12 Si3 M4 73.38(16) . . ?
O4 Si3 M4 110.9(2) . . ?
M3 Si3 M4 68.75(13) . . ?
Ca2 Si3 M4 108.80(13) . . ?
M1 Si3 M4 88.28(14) 4 . ?
O2 Si3 M4A 39.4(2) . . ?
O5 Si3 M4A 130.5(3) . . ?
O12 Si3 M4A 72.7(2) . . ?
O4 Si3 M4A 115.7(3) . . ?
M3 Si3 M4A 72.6(3) . . ?
Ca2 Si3 M4A 105.1(3) . . ?
M1 Si3 M4A 92.2(2) 4 . ?
M4 Si3 M4A 4.8(2) . . ?
O1 Si4 O13 110.27(19) . . ?
O1 Si4 O15 112.71(18) . . ?
O13 Si4 O15 104.05(15) . . ?
O1 Si4 O8 108.48(19) . . ?
O13 Si4 O8 107.99(17) . . ?
O15 Si4 O8 113.17(19) . . ?
O1 Si4 M3 51.75(16) . 3_565 ?
O13 Si4 M3 59.03(10) . 3_565 ?
O15 Si4 M3 117.25(12) . 3_565 ?
O8 Si4 M3 129.58(17) . 3_565 ?
O1 Si4 M4A 50.35(19) . 1_455 ?
O13 Si4 M4A 109.0(3) . 1_455 ?
O15 Si4 M4A 146.6(3) . 1_455 ?
O8 Si4 M4A 61.0(2) . 1_455 ?
M3 Si4 M4A 77.1(2) 3_565 1_455 ?
O1 Si4 Ca3 129.27(16) . . ?
O13 Si4 Ca3 55.14(10) . . ?
O15 Si4 Ca3 49.00(10) . . ?
O8 Si4 Ca3 122.24(15) . . ?
M3 Si4 Ca3 91.38(5) 3_565 . ?
M4A Si4 Ca3 164.1(3) 1_455 . ?
O1 Si4 M2 129.53(15) . . ?
O13 Si4 M2 66.34(10) . . ?
O15 Si4 M2 116.87(12) . . ?
O8 Si4 M2 42.21(13) . . ?
M3 Si4 M2 109.15(6) 3_565 . ?
M4A Si4 M2 81.87(16) 1_455 . ?
Ca3 Si4 M2 91.75(5) . . ?
O1 Si4 M4 48.24(19) . 1_455 ?
O13 Si4 M4 105.06(15) . 1_455 ?
O15 Si4 M4 149.74(14) . 1_455 ?
O8 Si4 M4 64.8(2) . 1_455 ?
M3 Si4 M4 72.27(16) 3_565 1_455 ?
M4A Si4 M4 5.0(3) 1_455 1_455 ?
Ca3 Si4 M4 159.69(13) . 1_455 ?
M2 Si4 M4 82.71(13) . 1_455 ?
O11 Al1 O8 113.6(2) 4_455 6 ?
O11 Al1 O10 100.88(11) 4_455 6_665 ?
O8 Al1 O10 113.1(2) 6 6_665 ?
O11 Al1 O6 112.8(2) 4_455 . ?
O8 Al1 O6 102.95(15) 6 . ?
O10 Al1 O6 114.0(2) 6_665 . ?
O11 Al1 M2 131.97(14) 4_455 6 ?
O8 Al1 M2 48.95(13) 6 6 ?
O10 Al1 M2 127.06(14) 6_665 6 ?
O6 Al1 M2 54.11(14) . 6 ?
O11 Al1 Ca1 47.58(8) 4_455 4_455 ?
O8 Al1 Ca1 130.71(15) 6 4_455 ?
O10 Al1 Ca1 53.37(8) 6_665 4_455 ?
O6 Al1 Ca1 126.20(15) . 4_455 ?
M2 Al1 Ca1 179.45(10) 6 4_455 ?
O11 Al1 M4A 128.3(2) 4_455 6_665 ?
O8 Al1 M4A 51.3(3) 6 6_665 ?
O10 Al1 M4A 62.1(2) 6_665 6_665 ?
O6 Al1 M4A 118.8(3) . 6_665 ?
M2 Al1 M4A 79.6(2) 6 6_665 ?
Ca1 Al1 M4A 100.5(2) 4_455 6_665 ?
O11 Al1 M1 72.90(12) 4_455 4_455 ?
O8 Al1 M1 109.04(15) 6 4_455 ?
O10 Al1 M1 135.89(13) 6_665 4_455 ?
O6 Al1 M1 41.79(16) . 4_455 ?
M2 Al1 M1 74.13(6) 6 4_455 ?
Ca1 Al1 M1 105.80(6) 4_455 4_455 ?
M4A Al1 M1 153.7(2) 6_665 4_455 ?
O11 Al1 M4 129.49(15) 4_455 6_665 ?
O8 Al1 M4 49.8(2) 6 6_665 ?
O10 Al1 M4 63.81(18) 6_665 6_665 ?
O6 Al1 M4 117.42(19) . 6_665 ?
M2 Al1 M4 77.65(11) 6 6_665 ?
Ca1 Al1 M4 102.43(12) 4_455 6_665 ?
M4A Al1 M4 2.0(3) 6_665 6_665 ?
M1 Al1 M4 151.76(10) 4_455 6_665 ?
O7 Al2 O4 109.3(2) 4 . ?
O7 Al2 O16 114.09(19) 4 3_565 ?
O4 Al2 O16 116.8(2) . 3_565 ?
O7 Al2 O14 103.95(19) 4 2_665 ?
O4 Al2 O14 109.50(19) . 2_665 ?
O16 Al2 O14 102.11(15) 3_565 2_665 ?
O7 Al2 M2 50.41(17) 4 5_665 ?
O4 Al2 M2 128.21(18) . 5_665 ?
O16 Al2 M2 114.80(12) 3_565 5_665 ?
O14 Al2 M2 53.97(9) 2_665 5_665 ?
O7 Al2 Ca4 122.60(17) 4 . ?
O4 Al2 Ca4 127.75(18) . . ?
O16 Al2 Ca4 47.22(10) 3_565 . ?
O14 Al2 Ca4 54.90(9) 2_665 . ?
M2 Al2 Ca4 85.64(5) 5_665 . ?
O7 Al2 M1 59.41(16) 4 4 ?
O4 Al2 M1 54.25(17) . 4 ?
O16 Al2 M1 156.82(12) 3_565 4 ?
O14 Al2 M1 101.07(11) 2_665 4 ?
M2 Al2 M1 79.27(5) 5_665 4 ?
Ca4 Al2 M1 155.95(6) . 4 ?
O7 Al2 M3 127.91(16) 4 . ?
O4 Al2 M3 42.72(16) . . ?
O16 Al2 M3 117.95(12) 3_565 . ?
O14 Al2 M3 67.67(10) 2_665 . ?
M2 Al2 M3 106.39(6) 5_665 . ?
Ca4 Al2 M3 95.22(6) . . ?
M1 Al2 M3 71.62(5) 4 . ?
O12 Al3 O3 110.39(17) 3_675 3_565 ?
O12 Al3 O5 100.73(9) 3_675 . ?
O3 Al3 O5 115.60(18) 3_565 . ?
O12 Al3 O1 109.27(17) 3_675 3_565 ?
O3 Al3 O1 105.13(15) 3_565 3_565 ?
O5 Al3 O1 115.64(18) . 3_565 ?
O12 Al3 M3 120.82(8) 3_675 2_665 ?
O3 Al3 M3 50.17(14) 3_565 2_665 ?
O5 Al3 M3 138.39(7) . 2_665 ?
O1 Al3 M3 55.08(14) 3_565 2_665 ?
O12 Al3 Ca2 51.26(6) 3_675 . ?
O3 Al3 Ca2 129.66(15) 3_565 . ?
O5 Al3 Ca2 49.52(6) . . ?
O1 Al3 Ca2 124.91(15) 3_565 . ?
M3 Al3 Ca2 172.08(4) 2_665 . ?
O12 Al3 M1 64.02(10) 3_675 5_675 ?
O3 Al3 M1 47.11(14) 3_565 5_675 ?
O5 Al3 M1 131.58(13) . 5_675 ?
O1 Al3 M1 112.74(13) 3_565 5_675 ?
M3 Al3 M1 72.06(5) 2_665 5_675 ?
Ca2 Al3 M1 102.12(5) . 5_675 ?
O12 Al3 M4A 71.4(2) 3_675 3_675 ?
O3 Al3 M4A 114.4(3) 3_565 3_675 ?
O5 Al3 M4A 128.8(3) . 3_675 ?
O1 Al3 M4A 38.2(2) 3_565 3_675 ?
M3 Al3 M4A 72.2(3) 2_665 3_675 ?
Ca2 Al3 M4A 103.0(3) . 3_675 ?
M1 Al3 M4A 91.5(2) 5_675 3_675 ?
O12 Al3 M4 71.11(17) 3_675 3_675 ?
O3 Al3 M4 109.82(18) 3_565 3_675 ?
O5 Al3 M4 133.56(18) . 3_675 ?
O1 Al3 M4 39.5(2) 3_565 3_675 ?
M3 Al3 M4 68.98(12) 2_665 3_675 ?
Ca2 Al3 M4 105.86(13) . 3_675 ?
M1 Al3 M4 87.14(15) 5_675 3_675 ?
M4A Al3 M4 4.8(2) 3_675 3_675 ?
O15 Al4 O13 101.60(14) 3_565 2_665 ?
O15 Al4 O2 115.42(19) 3_565 . ?
O13 Al4 O2 107.9(2) 2_665 . ?
O15 Al4 O9 115.3(2) 3_565 . ?
O13 Al4 O9 106.91(19) 2_665 . ?
O2 Al4 O9 108.9(2) . . ?
O15 Al4 M3 116.83(12) 3_565 . ?
O13 Al4 M3 57.94(9) 2_665 . ?
O2 Al4 M3 50.44(17) . . ?
O9 Al4 M3 127.63(17) . . ?
O15 Al4 M4A 153.1(3) 3_565 . ?
O13 Al4 M4A 105.1(3) 2_665 . ?
O2 Al4 M4A 52.2(2) . . ?
O9 Al4 M4A 59.7(2) . . ?
M3 Al4 M4A 75.7(2) . . ?
O15 Al4 Ca3 47.89(9) 3_565 . ?
O13 Al4 Ca3 53.76(9) 2_665 . ?
O2 Al4 Ca3 127.68(18) . . ?
O9 Al4 Ca3 123.09(18) . . ?
M3 Al4 Ca3 89.66(5) . . ?
M4A Al4 Ca3 158.8(3) . . ?
O15 Al4 M4 156.54(15) 3_565 . ?
O13 Al4 M4 100.88(15) 2_665 . ?
O2 Al4 M4 50.2(2) . . ?
O9 Al4 M4 63.6(2) . . ?
M3 Al4 M4 70.62(16) . . ?
M4A Al4 M4 5.2(2) . . ?
Ca3 Al4 M4 154.31(13) . . ?
O15 Al4 M2 115.12(12) 3_565 2_665 ?
O13 Al4 M2 64.70(10) 2_665 2_665 ?
O2 Al4 M2 129.33(16) . 2_665 ?
O9 Al4 M2 43.06(16) . 2_665 ?
M3 Al4 M2 107.20(6) . 2_665 ?
M4A Al4 M2 80.18(17) . 2_665 ?
Ca3 Al4 M2 89.97(5) . 2_665 ?
M4 Al4 M2 80.79(13) . 2_665 ?
Si4 O1 Al3 137.9(2) . 2_665 ?
Si4 O1 M4A 100.6(3) . 1_455 ?
Al3 O1 M4A 116.4(3) 2_665 1_455 ?
Si4 O1 M3 98.97(19) . 3_565 ?
Al3 O1 M3 90.89(17) 2_665 3_565 ?
M4A O1 M3 104.3(4) 1_455 3_565 ?
Si4 O1 M4 104.2(3) . 1_455 ?
Al3 O1 M4 114.9(3) 2_665 1_455 ?
M4A O1 M4 6.8(3) 1_455 1_455 ?
M3 O1 M4 97.9(2) 3_565 1_455 ?
Si3 O2 Al4 139.6(3) . . ?
Si3 O2 M3 94.5(2) . . ?
Al4 O2 M3 98.2(2) . . ?
Si3 O2 M4 117.3(3) . . ?
Al4 O2 M4 99.4(3) . . ?
M3 O2 M4 95.8(2) . . ?
Si3 O2 M4A 117.8(3) . . ?
Al4 O2 M4A 96.6(3) . . ?
M3 O2 M4A 102.3(4) . . ?
M4 O2 M4A 6.7(3) . . ?
Si2 O3 Al3 139.9(3) . 2_665 ?
Si2 O3 M3 113.09(18) . 3_565 ?
Al3 O3 M3 96.7(2) 2_665 3_565 ?
Si2 O3 M1 94.8(2) . 4_455 ?
Al3 O3 M1 105.62(17) 2_665 4_455 ?
M3 O3 M1 100.71(14) 3_565 4_455 ?
Si3 O4 Al2 140.5(3) . . ?
Si3 O4 M3 97.2(2) . . ?
Al2 O4 M3 109.1(2) . . ?
Si3 O4 M1 109.3(2) . 4 ?
Al2 O4 M1 95.1(2) . 4 ?
M3 O4 M1 99.54(15) . 4 ?
Si3 O5 Al3 160.65(11) . . ?
Si3 O5 Ca2 99.75(9) . . ?
Al3 O5 Ca2 99.57(9) . . ?
Si2 O6 Al1 146.5(3) . . ?
Si2 O6 M2 97.87(19) . 6 ?
Al1 O6 M2 92.07(17) . 6 ?
Si2 O6 M1 94.68(19) . 4_455 ?
Al1 O6 M1 113.4(2) . 4_455 ?
M2 O6 M1 105.28(14) 6 4_455 ?
Si1 O7 Al2 147.4(3) . 4_554 ?
Si1 O7 M2 95.3(2) . 2_665 ?
Al2 O7 M2 97.9(2) 4_554 2_665 ?
Si1 O7 M1 116.4(2) . . ?
Al2 O7 M1 89.83(18) 4_554 . ?
M2 O7 M1 101.93(15) 2_665 . ?
Si4 O8 Al1 144.5(3) . 6_554 ?
Si4 O8 M2 110.51(17) . . ?
Al1 O8 M2 98.16(19) 6_554 . ?
Si4 O8 M4A 88.8(3) . 1_455 ?
Al1 O8 M4A 100.4(3) 6_554 1_455 ?
M2 O8 M4A 110.8(3) . 1_455 ?
Si4 O8 M4 86.2(2) . 1_455 ?
Al1 O8 M4 104.6(2) 6_554 1_455 ?
M2 O8 M4 108.29(18) . 1_455 ?
M4A O8 M4 4.5(4) 1_455 1_455 ?
Si1 O9 Al4 144.8(3) . . ?
Si1 O9 M2 98.5(2) . 2_665 ?
Al4 O9 M2 107.9(2) . 2_665 ?
Si1 O9 M4A 104.5(3) . . ?
Al4 O9 M4A 88.8(3) . . ?
M2 O9 M4A 109.0(3) 2_665 . ?
Si1 O9 M4 109.4(3) . . ?
Al4 O9 M4 85.5(3) . . ?
M2 O9 M4 106.22(18) 2_665 . ?
M4A O9 M4 5.1(3) . . ?
Si1 O10 Al1 163.19(17) . 6_654 ?
Si1 O10 Ca1 96.15(16) . . ?
Al1 O10 Ca1 95.03(14) 6_654 . ?
Si1 O10 M4A 93.4(3) . . ?
Al1 O10 M4A 88.9(3) 6_654 . ?
Ca1 O10 M4A 130.5(2) . . ?
Si1 O11 Al1 156.52(15) . 4_564 ?
Si1 O11 Ca1 101.45(18) . . ?
Al1 O11 Ca1 102.02(16) 4_564 . ?
Si3 O12 Al3 161.54(13) . 2_765 ?
Si3 O12 Ca2 97.63(10) . . ?
Al3 O12 Ca2 97.87(11) 2_765 . ?
Si3 O12 M1 88.84(11) . 4 ?
Al3 O12 M1 87.73(11) 2_765 4 ?
Ca2 O12 M1 133.52(9) . 4 ?
Si4 O13 Al4 167.46(18) . 3_565 ?
Si4 O13 Ca3 95.37(16) . . ?
Al4 O13 Ca3 95.03(15) 3_565 . ?
Si4 O13 M3 91.23(15) . 3_565 ?
Al4 O13 M3 90.36(14) 3_565 3_565 ?
Ca3 O13 M3 116.62(10) . 3_565 ?
Si4 O13 M2 84.99(13) . . ?
Al4 O13 M2 84.81(13) 3_565 . ?
Ca3 O13 M2 110.55(9) . . ?
M3 O13 M2 132.82(10) 3_565 . ?
Si2 O14 Al2 165.29(16) . 3_565 ?
Si2 O14 M2 94.59(16) . 6 ?
Al2 O14 M2 93.87(15) 3_565 6 ?
Si2 O14 Ca4 94.05(15) . . ?
Al2 O14 Ca4 93.70(15) 3_565 . ?
M2 O14 Ca4 112.97(9) 6 . ?
Si2 O14 M3 82.95(12) . 3_565 ?
Al2 O14 M3 82.46(12) 3_565 3_565 ?
M2 O14 M3 132.65(10) 6 3_565 ?
Ca4 O14 M3 114.38(8) . 3_565 ?
Si4 O15 Al4 155.15(17) . 2_665 ?
Si4 O15 Ca3 102.02(16) . . ?
Al4 O15 Ca3 101.85(16) 2_665 . ?
Si2 O16 Al2 154.15(17) . 2_665 ?
Si2 O16 Ca4 103.33(16) . . ?
Al2 O16 Ca4 102.30(16) 2_665 . ?
O11 Ca1 O11 119.749(10) . 3_675 ?
O11 Ca1 O11 119.749(11) . 2_765 ?
O11 Ca1 O11 119.749(11) 3_675 2_765 ?
O11 Ca1 Cl1 92.89(6) . 1_665 ?
O11 Ca1 Cl1 92.89(6) 3_675 1_665 ?
O11 Ca1 Cl1 92.89(6) 2_765 1_665 ?
O11 Ca1 O10 58.23(10) . . ?
O11 Ca1 O10 177.24(10) 3_675 . ?
O11 Ca1 O10 61.96(10) 2_765 . ?
Cl1 Ca1 O10 89.14(6) 1_665 . ?
O11 Ca1 O10 177.24(10) . 2_765 ?
O11 Ca1 O10 61.96(10) 3_675 2_765 ?
O11 Ca1 O10 58.23(10) 2_765 2_765 ?
Cl1 Ca1 O10 89.14(6) 1_665 2_765 ?
O10 Ca1 O10 119.978(4) . 2_765 ?
O11 Ca1 O10 61.96(10) . 3_675 ?
O11 Ca1 O10 58.23(10) 3_675 3_675 ?
O11 Ca1 O10 177.24(10) 2_765 3_675 ?
Cl1 Ca1 O10 89.14(6) 1_665 3_675 ?
O10 Ca1 O10 119.978(5) . 3_675 ?
O10 Ca1 O10 119.978(4) 2_765 3_675 ?
O11 Ca1 Cl2 87.11(6) . 4_664 ?
O11 Ca1 Cl2 87.11(6) 3_675 4_664 ?
O11 Ca1 Cl2 87.11(6) 2_765 4_664 ?
Cl1 Ca1 Cl2 180.000(1) 1_665 4_664 ?
O10 Ca1 Cl2 90.86(6) . 4_664 ?
O10 Ca1 Cl2 90.86(6) 2_765 4_664 ?
O10 Ca1 Cl2 90.86(6) 3_675 4_664 ?
O11 Ca1 Si1 29.41(11) . . ?
O11 Ca1 Si1 148.98(11) 3_675 . ?
O11 Ca1 Si1 90.44(12) 2_765 . ?
Cl1 Ca1 Si1 92.48(4) 1_665 . ?
O10 Ca1 Si1 28.88(11) . . ?
O10 Ca1 Si1 148.66(11) 2_765 . ?
O10 Ca1 Si1 91.35(11) 3_675 . ?
Cl2 Ca1 Si1 87.52(4) 4_664 . ?
O11 Ca1 Si1 90.44(11) . 3_675 ?
O11 Ca1 Si1 29.41(12) 3_675 3_675 ?
O11 Ca1 Si1 148.98(12) 2_765 3_675 ?
Cl1 Ca1 Si1 92.48(4) 1_665 3_675 ?
O10 Ca1 Si1 148.66(11) . 3_675 ?
O10 Ca1 Si1 91.35(11) 2_765 3_675 ?
O10 Ca1 Si1 28.88(11) 3_675 3_675 ?
Cl2 Ca1 Si1 87.52(4) 4_664 3_675 ?
Si1 Ca1 Si1 119.814(7) . 3_675 ?
O11 Ca1 Si1 148.98(11) . 2_765 ?
O11 Ca1 Si1 90.44(11) 3_675 2_765 ?
O11 Ca1 Si1 29.41(12) 2_765 2_765 ?
Cl1 Ca1 Si1 92.48(4) 1_665 2_765 ?
O10 Ca1 Si1 91.35(11) . 2_765 ?
O10 Ca1 Si1 28.88(11) 2_765 2_765 ?
O10 Ca1 Si1 148.66(11) 3_675 2_765 ?
Cl2 Ca1 Si1 87.52(4) 4_664 2_765 ?
Si1 Ca1 Si1 119.814(7) . 2_765 ?
Si1 Ca1 Si1 119.814(7) 3_675 2_765 ?
O11 Ca1 Al1 149.98(12) . 5_774 ?
O11 Ca1 Al1 30.40(12) 3_675 5_774 ?
O11 Ca1 Al1 89.46(12) 2_765 5_774 ?
Cl1 Ca1 Al1 92.34(4) 1_665 5_774 ?
O10 Ca1 Al1 151.42(11) . 5_774 ?
O10 Ca1 Al1 31.60(11) 2_765 5_774 ?
O10 Ca1 Al1 88.59(11) 3_675 5_774 ?
Cl2 Ca1 Al1 87.66(4) 4_664 5_774 ?
Si1 Ca1 Al1 175.18(4) . 5_774 ?
Si1 Ca1 Al1 59.80(2) 3_675 5_774 ?
Si1 Ca1 Al1 60.08(2) 2_765 5_774 ?
O5 Ca2 O5 119.813(10) . 3_675 ?
O5 Ca2 O5 119.813(11) . 2_765 ?
O5 Ca2 O5 119.813(11) 3_675 2_765 ?
O5 Ca2 O12 58.32(9) . . ?
O5 Ca2 O12 177.05(9) 3_675 . ?
O5 Ca2 O12 61.75(9) 2_765 . ?
O5 Ca2 O12 177.05(9) . 2_765 ?
O5 Ca2 O12 61.75(9) 3_675 2_765 ?
O5 Ca2 O12 58.32(9) 2_765 2_765 ?
O12 Ca2 O12 120.000(1) . 2_765 ?
O5 Ca2 O12 61.75(9) . 3_675 ?
O5 Ca2 O12 58.32(9) 3_675 3_675 ?
O5 Ca2 O12 177.05(9) 2_765 3_675 ?
O12 Ca2 O12 120.000(2) . 3_675 ?
O12 Ca2 O12 120.000(2) 2_765 3_675 ?
O5 Ca2 Cl2 92.49(7) . 1_665 ?
O5 Ca2 Cl2 92.49(7) 3_675 1_665 ?
O5 Ca2 Cl2 92.49(7) 2_765 1_665 ?
O12 Ca2 Cl2 89.91(6) . 1_665 ?
O12 Ca2 Cl2 89.91(6) 2_765 1_665 ?
O12 Ca2 Cl2 89.91(6) 3_675 1_665 ?
O5 Ca2 Cl1 87.51(7) . 1_665 ?
O5 Ca2 Cl1 87.51(7) 3_675 1_665 ?
O5 Ca2 Cl1 87.51(7) 2_765 1_665 ?
O12 Ca2 Cl1 90.09(6) . 1_665 ?
O12 Ca2 Cl1 90.09(6) 2_765 1_665 ?
O12 Ca2 Cl1 90.09(6) 3_675 1_665 ?
Cl2 Ca2 Cl1 180.000(1) 1_665 1_665 ?
O5 Ca2 Si3 29.09(5) . . ?
O5 Ca2 Si3 148.72(5) 3_675 . ?
O5 Ca2 Si3 90.77(6) 2_765 . ?
O12 Ca2 Si3 29.27(7) . . ?
O12 Ca2 Si3 149.08(7) 2_765 . ?
O12 Ca2 Si3 90.84(7) 3_675 . ?
Cl2 Ca2 Si3 92.54(4) 1_665 . ?
Cl1 Ca2 Si3 87.46(4) 1_665 . ?
O5 Ca2 Si3 148.72(5) . 2_765 ?
O5 Ca2 Si3 90.77(6) 3_675 2_765 ?
O5 Ca2 Si3 29.09(6) 2_765 2_765 ?
O12 Ca2 Si3 90.84(7) . 2_765 ?
O12 Ca2 Si3 29.27(7) 2_765 2_765 ?
O12 Ca2 Si3 149.08(7) 3_675 2_765 ?
Cl2 Ca2 Si3 92.54(4) 1_665 2_765 ?
Cl1 Ca2 Si3 87.46(4) 1_665 2_765 ?
Si3 Ca2 Si3 119.805(6) . 2_765 ?
O5 Ca2 Si3 90.77(5) . 3_675 ?
O5 Ca2 Si3 29.09(5) 3_675 3_675 ?
O5 Ca2 Si3 148.72(6) 2_765 3_675 ?
O12 Ca2 Si3 149.08(7) . 3_675 ?
O12 Ca2 Si3 90.84(7) 2_765 3_675 ?
O12 Ca2 Si3 29.27(7) 3_675 3_675 ?
Cl2 Ca2 Si3 92.54(4) 1_665 3_675 ?
Cl1 Ca2 Si3 87.46(4) 1_665 3_675 ?
Si3 Ca2 Si3 119.805(7) . 3_675 ?
Si3 Ca2 Si3 119.805(7) 2_765 3_675 ?
O5 Ca2 Al3 150.55(6) . 3_675 ?
O5 Ca2 Al3 30.91(6) 3_675 3_675 ?
O5 Ca2 Al3 88.96(6) 2_765 3_675 ?
O12 Ca2 Al3 150.70(7) . 3_675 ?
O12 Ca2 Al3 30.87(7) 2_765 3_675 ?
O12 Ca2 Al3 89.22(7) 3_675 3_675 ?
Cl2 Ca2 Al3 92.33(4) 1_665 3_675 ?
Cl1 Ca2 Al3 87.67(4) 1_665 3_675 ?
Si3 Ca2 Al3 175.13(4) . 3_675 ?
Si3 Ca2 Al3 59.883(13) 2_765 3_675 ?
Si3 Ca2 Al3 59.999(13) 3_675 3_675 ?
OS2A Ca3 O15 87.51(7) . . ?
OS2A Ca3 O15 87.51(7) . 2_665 ?
O15 Ca3 O15 119.814(11) . 2_665 ?
OS2A Ca3 O15 87.51(7) . 3_565 ?
O15 Ca3 O15 119.814(11) . 3_565 ?
O15 Ca3 O15 119.813(10) 2_665 3_565 ?
OS2A Ca3 Cl3 171.7(2) . 3_565 ?
O15 Ca3 Cl3 87.1(4) . 3_565 ?
O15 Ca3 Cl3 100.7(3) 2_665 3_565 ?
O15 Ca3 Cl3 89.7(8) 3_565 3_565 ?
OS2A Ca3 Cl3 171.7(2) . . ?
O15 Ca3 Cl3 89.7(8) . . ?
O15 Ca3 Cl3 87.1(5) 2_665 . ?
O15 Ca3 Cl3 100.7(3) 3_565 . ?
Cl3 Ca3 Cl3 14.4(4) 3_565 . ?
OS2A Ca3 Cl3 171.7(2) . 2_665 ?
O15 Ca3 Cl3 100.7(3) . 2_665 ?
O15 Ca3 Cl3 89.7(8) 2_665 2_665 ?
O15 Ca3 Cl3 87.1(5) 3_565 2_665 ?
Cl3 Ca3 Cl3 14.4(4) 3_565 2_665 ?
Cl3 Ca3 Cl3 14.4(4) . 2_665 ?
OS2A Ca3 O13 87.55(6) . 3_565 ?
O15 Ca3 O13 61.46(15) . 3_565 ?
O15 Ca3 O13 174.84(10) 2_665 3_565 ?
O15 Ca3 O13 58.42(15) 3_565 3_565 ?
Cl3 Ca3 O13 84.3(4) 3_565 3_565 ?
Cl3 Ca3 O13 98.0(4) . 3_565 ?
Cl3 Ca3 O13 95.0(8) 2_665 3_565 ?
OS2A Ca3 O13 87.55(6) . . ?
O15 Ca3 O13 58.42(15) . . ?
O15 Ca3 O13 61.46(15) 2_665 . ?
O15 Ca3 O13 174.84(10) 3_565 . ?
Cl3 Ca3 O13 95.0(8) 3_565 . ?
Cl3 Ca3 O13 84.3(4) . . ?
Cl3 Ca3 O13 98.0(4) 2_665 . ?
O13 Ca3 O13 119.819(9) 3_565 . ?
OS2A Ca3 O13 87.55(6) . 2_665 ?
O15 Ca3 O13 174.84(10) . 2_665 ?
O15 Ca3 O13 58.42(15) 2_665 2_665 ?
O15 Ca3 O13 61.46(15) 3_565 2_665 ?
Cl3 Ca3 O13 98.0(4) 3_565 2_665 ?
Cl3 Ca3 O13 95.0(8) . 2_665 ?
Cl3 Ca3 O13 84.3(4) 2_665 2_665 ?
O13 Ca3 O13 119.819(10) 3_565 2_665 ?
O13 Ca3 O13 119.819(9) . 2_665 ?
OS2A Ca3 Si4 85.99(3) . . ?
O15 Ca3 Si4 28.98(10) . . ?
O15 Ca3 Si4 90.83(10) 2_665 . ?
O15 Ca3 Si4 148.33(10) 3_565 . ?
Cl3 Ca3 Si4 92.3(7) 3_565 . ?
Cl3 Ca3 Si4 87.8(6) . . ?
Cl3 Ca3 Si4 101.91(13) 2_665 . ?
O13 Ca3 Si4 90.33(10) 3_565 . ?
O13 Ca3 Si4 29.49(10) . . ?
O13 Ca3 Si4 148.84(10) 2_665 . ?
OS2A Ca3 Si4 85.99(3) . 3_565 ?
O15 Ca3 Si4 90.83(10) . 3_565 ?
O15 Ca3 Si4 148.33(10) 2_665 3_565 ?
O15 Ca3 Si4 28.98(10) 3_565 3_565 ?
Cl3 Ca3 Si4 87.8(7) 3_565 3_565 ?
Cl3 Ca3 Si4 101.91(13) . 3_565 ?
Cl3 Ca3 Si4 92.3(7) 2_665 3_565 ?
O13 Ca3 Si4 29.49(10) 3_565 3_565 ?
O13 Ca3 Si4 148.84(10) . 3_565 ?
O13 Ca3 Si4 90.33(11) 2_665 3_565 ?
Si4 Ca3 Si4 119.516(8) . 3_565 ?
OS3C Ca4 OS3C 27.9(7) 3_565 2_665 ?
OS3C Ca4 OS3C 27.9(7) 3_565 . ?
OS3C Ca4 OS3C 27.9(7) 2_665 . ?
OS3C Ca4 O16 87.1(11) 3_565 . ?
OS3C Ca4 O16 110.9(4) 2_665 . ?
OS3C Ca4 O16 86.2(11) . . ?
OS3C Ca4 O16 86.2(11) 3_565 3_565 ?
OS3C Ca4 O16 87.1(11) 2_665 3_565 ?
OS3C Ca4 O16 110.9(4) . 3_565 ?
O16 Ca4 O16 119.32(2) . 3_565 ?
OS3C Ca4 O16 110.9(4) 3_565 2_665 ?
OS3C Ca4 O16 86.2(10) 2_665 2_665 ?
OS3C Ca4 O16 87.1(11) . 2_665 ?
O16 Ca4 O16 119.32(2) . 2_665 ?
O16 Ca4 O16 119.32(2) 3_565 2_665 ?
OS3C Ca4 Cl3 155.9(5) 3_565 3_565 ?
OS3C Ca4 Cl3 167.8(10) 2_665 3_565 ?
OS3C Ca4 Cl3 164.4(10) . 3_565 ?
O16 Ca4 Cl3 80.1(4) . 3_565 ?
O16 Ca4 Cl3 82.6(8) 3_565 3_565 ?
O16 Ca4 Cl3 93.2(3) 2_665 3_565 ?
OS3C Ca4 Cl3 167.8(10) 3_565 . ?
OS3C Ca4 Cl3 164.4(10) 2_665 . ?
OS3C Ca4 Cl3 155.9(5) . . ?
O16 Ca4 Cl3 82.6(7) . . ?
O16 Ca4 Cl3 93.2(3) 3_565 . ?
O16 Ca4 Cl3 80.1(5) 2_665 . ?
Cl3 Ca4 Cl3 14.0(4) 3_565 . ?
OS3C Ca4 Cl3 164.4(10) 3_565 2_665 ?
OS3C Ca4 Cl3 155.9(5) 2_665 2_665 ?
OS3C Ca4 Cl3 167.8(10) . 2_665 ?
O16 Ca4 Cl3 93.2(3) . 2_665 ?
O16 Ca4 Cl3 80.1(5) 3_565 2_665 ?
O16 Ca4 Cl3 82.6(7) 2_665 2_665 ?
Cl3 Ca4 Cl3 14.0(4) 3_565 2_665 ?
Cl3 Ca4 Cl3 14.0(4) . 2_665 ?
OS3C Ca4 O14 98.2(11) 3_565 . ?
OS3C Ca4 O14 98.1(11) 2_665 . ?
OS3C Ca4 O14 74.0(4) . . ?
O16 Ca4 O14 58.33(16) . . ?
O16 Ca4 O14 174.76(11) 3_565 . ?
O16 Ca4 O14 61.87(16) 2_665 . ?
Cl3 Ca4 O14 92.3(8) 3_565 . ?
Cl3 Ca4 O14 81.9(4) . . ?
Cl3 Ca4 O14 95.2(4) 2_665 . ?
OS3C Ca4 O14 74.0(4) 3_565 3_565 ?
OS3C Ca4 O14 98.2(11) 2_665 3_565 ?
OS3C Ca4 O14 98.1(11) . 3_565 ?
O16 Ca4 O14 61.87(16) . 3_565 ?
O16 Ca4 O14 58.33(15) 3_565 3_565 ?
O16 Ca4 O14 174.76(11) 2_665 3_565 ?
Cl3 Ca4 O14 81.9(3) 3_565 3_565 ?
Cl3 Ca4 O14 95.2(4) . 3_565 ?
Cl3 Ca4 O14 92.3(7) 2_665 3_565 ?
O14 Ca4 O14 119.999(1) . 3_565 ?
OS3C Ca4 O14 98.1(11) 3_565 2_665 ?
OS3C Ca4 O14 74.0(4) 2_665 2_665 ?
OS3C Ca4 O14 98.2(11) . 2_665 ?
O16 Ca4 O14 174.76(11) . 2_665 ?
O16 Ca4 O14 61.87(16) 3_565 2_665 ?
O16 Ca4 O14 58.33(15) 2_665 2_665 ?
Cl3 Ca4 O14 95.2(4) 3_565 2_665 ?
Cl3 Ca4 O14 92.3(7) . 2_665 ?
Cl3 Ca4 O14 81.9(4) 2_665 2_665 ?
O14 Ca4 O14 119.999(3) . 2_665 ?
O14 Ca4 O14 119.999(4) 3_565 2_665 ?
Ca1 Cl1 Ca2 180.0 1_445 1_445 ?
Ca2 Cl2 Ca1 180.0 1_445 4_445 ?
Cl3 Cl3 Cl3 60.00(3) 3_565 2_665 ?
Cl3 Cl3 Ca3 82.79(19) 3_565 . ?
Cl3 Cl3 Ca3 82.79(19) 2_665 . ?
Cl3 Cl3 Ca4 83.02(19) 3_565 . ?
Cl3 Cl3 Ca4 83.02(19) 2_665 . ?
Ca3 Cl3 Ca4 163.6(4) . . ?
Cl3 Cl3 M3 137(6) 3_565 3_565 ?
Cl3 Cl3 M3 163(5) 2_665 3_565 ?
Ca3 Cl3 M3 93.9(4) . 3_565 ?
Ca4 Cl3 M3 102.0(4) . 3_565 ?
OS1C M1 OS2B 82.5(5) . 2_665 ?
OS1C M1 O4 79.5(4) . 4_554 ?
OS2B M1 O4 103.20(15) 2_665 4_554 ?
OS1C M1 O3 97.1(5) . 4_564 ?
OS2B M1 O3 150.19(14) 2_665 4_564 ?
O4 M1 O3 106.04(10) 4_554 4_564 ?
OS1C M1 O6 141.8(5) . 4_564 ?
OS2B M1 O6 106.87(16) 2_665 4_564 ?
O4 M1 O6 130.84(14) 4_554 4_564 ?
O3 M1 O6 56.46(11) 4_564 4_564 ?
OS1C M1 OS2B 90.8(4) . 3_565 ?
OS2B M1 OS2B 51.05(16) 2_665 3_565 ?
O4 M1 OS2B 153.79(14) 4_554 3_565 ?
O3 M1 OS2B 99.25(14) 4_564 3_565 ?
O6 M1 OS2B 69.85(14) 4_564 3_565 ?
OS1C M1 OS1A 30.9(5) . . ?
OS2B M1 OS1A 102.5(3) 2_665 . ?
O4 M1 OS1A 97.6(3) 4_554 . ?
O3 M1 OS1A 68.1(3) 4_564 . ?
O6 M1 OS1A 112.4(3) 4_564 . ?
OS2B M1 OS1A 85.4(3) 3_565 . ?
OS1C M1 O7 121.6(5) . . ?
OS2B M1 O7 69.88(15) 2_665 . ?
O4 M1 O7 59.69(13) 4_554 . ?
O3 M1 O7 131.43(14) 4_564 . ?
O6 M1 O7 95.98(9) 4_564 . ?
OS2B M1 O7 107.57(16) 3_565 . ?
OS1A M1 O7 151.6(3) . . ?
OS1C M1 OS1C 34.1(6) . 2_665 ?
OS2B M1 OS1C 83.5(3) 2_665 2_665 ?
O4 M1 OS1C 112.5(3) 4_554 2_665 ?
O3 M1 OS1C 80.1(3) 4_564 2_665 ?
O6 M1 OS1C 108.8(3) 4_564 2_665 ?
OS2B M1 OS1C 64.9(3) 3_565 2_665 ?
OS1A M1 OS1C 21.7(4) . 2_665 ?
O7 M1 OS1C 148.0(3) . 2_665 ?
OS1C M1 OS1A 9.8(5) . 3_565 ?
OS2B M1 OS1A 79.4(3) 2_665 3_565 ?
O4 M1 OS1A 71.4(3) 4_554 3_565 ?
O3 M1 OS1A 104.5(2) 4_564 3_565 ?
O6 M1 OS1A 151.6(3) 4_564 3_565 ?
OS2B M1 OS1A 95.9(3) 3_565 3_565 ?
OS1A M1 OS1A 40.2(5) . 3_565 ?
O7 M1 OS1A 111.9(3) . 3_565 ?
OS1C M1 OS1A 43.5(3) 2_665 3_565 ?
OS1C M1 O12 89.6(4) . 4_554 ?
OS2B M1 O12 154.04(14) 2_665 4_554 ?
O4 M1 O12 50.91(11) 4_554 4_554 ?
O3 M1 O12 55.23(10) 4_564 4_554 ?
O6 M1 O12 94.60(11) 4_564 4_554 ?
OS2B M1 O12 154.29(14) 3_565 4_554 ?
OS1A M1 O12 81.9(3) . 4_554 ?
O7 M1 O12 93.97(10) . 4_554 ?
OS1C M1 O12 103.6(3) 2_665 4_554 ?
OS1A M1 O12 88.6(2) 3_565 4_554 ?
OS1C M1 Si2 117.4(5) . 4_564 ?
OS2B M1 Si2 126.83(12) 2_665 4_564 ?
O4 M1 Si2 127.75(10) 4_554 4_564 ?
O3 M1 Si2 29.16(10) 4_564 4_564 ?
O6 M1 Si2 28.70(9) 4_564 4_564 ?
OS2B M1 Si2 78.33(10) 3_565 4_564 ?
OS1A M1 Si2 86.4(3) . 4_564 ?
O7 M1 Si2 120.50(10) . 4_564 ?
OS1C M1 Si2 89.4(3) 2_665 4_564 ?
OS1A M1 Si2 126.6(2) 3_565 4_564 ?
O12 M1 Si2 78.68(7) 4_554 4_564 ?
OS3D M2 O8 90.9(12) 6 . ?
OS3D M2 O9 89.3(12) 6 3_565 ?
O8 M2 O9 112.32(11) . 3_565 ?
OS3D M2 OS2B 157.9(7) 6 . ?
O8 M2 OS2B 102.2(2) . . ?
O9 M2 OS2B 101.8(2) 3_565 . ?
OS3D M2 O7 89.6(13) 6 3_565 ?
O8 M2 O7 174.05(13) . 3_565 ?
O9 M2 O7 61.75(10) 3_565 3_565 ?
OS2B M2 O7 79.3(2) . 3_565 ?
OS3D M2 O6 90.6(12) 6 6_554 ?
O8 M2 O6 66.66(9) . 6_554 ?
O9 M2 O6 178.98(12) 3_565 6_554 ?
OS2B M2 O6 78.6(2) . 6_554 ?
O7 M2 O6 119.27(11) 3_565 6_554 ?
OS3D M2 O14 69.8(7) 6 6_554 ?
O8 M2 O14 122.01(15) . 6_554 ?
O9 M2 O14 121.07(16) 3_565 6_554 ?
OS2B M2 O14 88.15(13) . 6_554 ?
O7 M2 O14 63.63(15) 3_565 6_554 ?
O6 M2 O14 59.84(14) 6_554 6_554 ?
OS3D M2 OS3B 23.0(7) 6 6 ?
O8 M2 OS3B 74.1(4) . 6 ?
O9 M2 OS3B 81.7(4) 3_565 6 ?
OS2B M2 OS3B 175.7(4) . 6 ?
O7 M2 OS3B 104.7(4) 3_565 6 ?
O6 M2 OS3B 97.9(4) 6_554 6 ?
O14 M2 OS3B 92.2(3) 6_554 6 ?
OS3D M2 O13 105.2(7) 6 . ?
O8 M2 O13 55.73(13) . . ?
O9 M2 O13 59.19(14) 3_565 . ?
OS2B M2 O13 96.90(12) . . ?
O7 M2 O13 118.47(13) 3_565 . ?
O6 M2 O13 119.85(13) 6_554 . ?
O14 M2 O13 174.80(10) 6_554 . ?
OS3B M2 O13 82.7(3) 6 . ?
OS3D M2 Si1 88.5(14) 6 3_565 ?
O8 M2 Si1 143.22(11) . 3_565 ?
O9 M2 Si1 30.91(11) 3_565 3_565 ?
OS2B M2 Si1 91.4(2) . 3_565 ?
O7 M2 Si1 30.86(10) 3_565 3_565 ?
O6 M2 Si1 150.11(11) 6_554 3_565 ?
O14 M2 Si1 92.07(12) 6_554 3_565 ?
OS3B M2 Si1 92.8(4) 6 3_565 ?
O13 M2 Si1 89.07(10) . 3_565 ?
OS3D M2 OS3C 8.2(8) 6 6_554 ?
O8 M2 OS3C 94.5(7) . 6_554 ?
O9 M2 OS3C 94.7(8) 3_565 6_554 ?
OS2B M2 OS3C 149.8(3) . 6_554 ?
O7 M2 OS3C 86.7(8) 3_565 6_554 ?
O6 M2 OS3C 85.3(8) 6_554 6_554 ?
O14 M2 OS3C 61.6(3) 6_554 6_554 ?
OS3B M2 OS3C 30.8(4) 6 6_554 ?
O13 M2 OS3C 113.3(3) . 6_554 ?
Si1 M2 OS3C 90.0(9) 3_565 6_554 ?
OS3D M2 Al1 89.4(14) 6 6_554 ?
O8 M2 Al1 32.90(11) . 6_554 ?
O9 M2 Al1 145.15(13) 3_565 6_554 ?
OS2B M2 Al1 92.0(2) . 6_554 ?
O7 M2 Al1 153.06(11) 3_565 6_554 ?
O6 M2 Al1 33.82(10) 6_554 6_554 ?
O14 M2 Al1 90.88(12) 6_554 6_554 ?
OS3B M2 Al1 83.7(4) 6 6_554 ?
O13 M2 Al1 87.69(10) . 6_554 ?
Si1 M2 Al1 175.55(6) 3_565 6_554 ?
OS3C M2 Al1 88.5(9) 6_554 6_554 ?
OS1A M3 OS1D 37.2(5) 6_655 6_655 ?
OS1A M3 O3 85.1(4) 6_655 2_665 ?
OS1D M3 O3 114.6(4) 6_655 2_665 ?
OS1A M3 O4 97.5(4) 6_655 . ?
OS1D M3 O4 106.1(4) 6_655 . ?
O3 M3 O4 110.33(12) 2_665 . ?
OS1A M3 OS1B 25.8(5) 6_655 6_655 ?
OS1D M3 OS1B 26.8(6) 6_655 6_655 ?
O3 M3 OS1B 87.9(4) 2_665 6_655 ?
O4 M3 OS1B 120.5(4) . 6_655 ?
OS1A M3 O2 108.0(4) 6_655 . ?
OS1D M3 O2 80.4(4) 6_655 . ?
O3 M3 O2 164.97(16) 2_665 . ?
O4 M3 O2 61.66(11) . . ?
OS1B M3 O2 107.1(4) 6_655 . ?
OS1A M3 O1 94.4(4) 6_655 2_665 ?
OS1D M3 O1 85.7(4) 6_655 2_665 ?
O3 M3 O1 67.06(10) 2_665 2_665 ?
O4 M3 O1 167.54(16) . 2_665 ?
OS1B M3 O1 71.9(4) 6_655 2_665 ?
O2 M3 O1 117.72(11) . 2_665 ?
OS1A M3 O13 130.7(4) 6_655 2_665 ?
OS1D M3 O13 96.0(3) 6_655 2_665 ?
O3 M3 O13 114.41(15) 2_665 2_665 ?
O4 M3 O13 114.57(17) . 2_665 ?
OS1B M3 O13 106.5(4) 6_655 2_665 ?
O2 M3 O13 62.81(14) . 2_665 ?
O1 M3 O13 58.83(14) 2_665 2_665 ?
OS1A M3 OS1C 24.0(5) 6_655 4 ?
OS1D M3 OS1C 48.0(4) 6_655 4 ?
O3 M3 OS1C 94.5(4) 2_665 4 ?
O4 M3 OS1C 73.5(3) . 4 ?
OS1B M3 OS1C 48.2(4) 6_655 4 ?
O2 M3 OS1C 95.0(4) . 4 ?
O1 M3 OS1C 118.4(3) 2_665 4 ?
O13 M3 OS1C 142.2(4) 2_665 4 ?
OS1A M3 Si3 103.4(4) 6_655 . ?
OS1D M3 Si3 92.2(4) 6_655 . ?
O3 M3 Si3 140.52(12) 2_665 . ?
O4 M3 Si3 31.00(12) . . ?
OS1B M3 Si3 116.4(4) 6_655 . ?
O2 M3 Si3 30.73(9) . . ?
O1 M3 Si3 147.53(12) 2_665 . ?
O13 M3 Si3 89.31(12) 2_665 . ?
OS1C M3 Si3 82.1(3) 4 . ?
OS1A M3 Al3 88.0(4) 6_655 3_565 ?
OS1D M3 Al3 100.6(4) 6_655 3_565 ?
O3 M3 Al3 33.10(11) 2_665 3_565 ?
O4 M3 Al3 142.65(14) . 3_565 ?
OS1B M3 Al3 76.5(4) 6_655 3_565 ?
O2 M3 Al3 150.25(12) . 3_565 ?
O1 M3 Al3 34.03(10) 2_665 3_565 ?
O13 M3 Al3 87.65(12) 2_665 3_565 ?
OS1C M3 Al3 107.8(3) 4 3_565 ?
Si3 M3 Al3 167.06(6) . 3_565 ?
OS1A M3 O14 101.7(3) 6_655 2_665 ?
OS1D M3 O14 137.2(3) 6_655 2_665 ?
O3 M3 O14 53.84(14) 2_665 2_665 ?
O4 M3 O14 57.65(15) . 2_665 ?
OS1B M3 O14 122.6(4) 6_655 2_665 ?
O2 M3 O14 114.63(14) . 2_665 ?
O1 M3 O14 116.26(14) 2_665 2_665 ?
O13 M3 O14 126.71(8) 2_665 2_665 ?
OS1C M3 O14 89.7(3) 4 2_665 ?
Si3 M3 O14 86.73(11) . 2_665 ?
Al3 M3 O14 85.03(11) 3_565 2_665 ?
OS3A M4 OS1B 100.7(7) 5_665 4 ?
OS3A M4 OS1D 74.0(6) 5_665 6_655 ?
OS1B M4 OS1D 37.6(5) 4 6_655 ?
OS3A M4 O1 148.6(6) 5_665 1_655 ?
OS1B M4 O1 74.7(5) 4 1_655 ?
OS1D M4 O1 111.3(5) 6_655 1_655 ?
OS3A M4 O2 111.1(6) 5_665 . ?
OS1B M4 O2 90.8(5) 4 . ?
OS1D M4 O2 76.4(4) 6_655 . ?
O1 M4 O2 100.2(2) 1_655 . ?
OS3A M4 OS3B 45.4(5) 5_665 6_655 ?
OS1B M4 OS3B 99.3(6) 4 6_655 ?
OS1D M4 OS3B 98.2(5) 6_655 6_655 ?
O1 M4 OS3B 103.8(5) 1_655 6_655 ?
O2 M4 OS3B 155.7(5) . 6_655 ?
OS3A M4 OS1D 86.8(6) 5_665 4 ?
OS1B M4 OS1D 24.2(5) 4 4 ?
OS1D M4 OS1D 47.7(5) 6_655 4 ?
O1 M4 OS1D 76.9(4) 1_655 4 ?
O2 M4 OS1D 114.3(5) . 4 ?
OS3B M4 OS1D 75.5(5) 6_655 4 ?
OS3A M4 OS3A 47.4(8) 5_665 6_655 ?
OS1B M4 OS3A 81.4(6) 4 6_655 ?
OS1D M4 OS3A 82.5(5) 6_655 6_655 ?
O1 M4 OS3A 101.5(5) 1_655 6_655 ?
O2 M4 OS3A 154.0(5) . 6_655 ?
OS3B M4 OS3A 18.1(4) 6_655 6_655 ?
OS1D M4 OS3A 57.9(5) 4 6_655 ?
OS3A M4 OS3B 5.2(6) 5_665 5_665 ?
OS1B M4 OS3B 104.4(6) 4 5_665 ?
OS1D M4 OS3B 75.8(5) 6_655 5_665 ?
O1 M4 OS3B 152.7(5) 1_655 5_665 ?
O2 M4 OS3B 107.1(4) . 5_665 ?
OS3B M4 OS3B 49.0(6) 6_655 5_665 ?
OS1D M4 OS3B 91.6(5) 4 5_665 ?
OS3A M4 OS3B 52.2(4) 6_655 5_665 ?
OS3A M4 O9 74.2(5) 5_665 . ?
OS1B M4 O9 143.0(6) 4 . ?
OS1D M4 O9 108.8(4) 6_655 . ?
O1 M4 O9 127.9(3) 1_655 . ?
O2 M4 O9 59.3(2) . . ?
OS3B M4 O9 101.8(4) 6_655 . ?
OS1D M4 O9 154.1(4) 4 . ?
OS3A M4 O9 115.5(4) 6_655 . ?
OS3B M4 O9 69.1(4) 5_665 . ?
OS3A M4 O8 104.4(6) 5_665 1_655 ?
OS1B M4 O8 117.6(5) 4 1_655 ?
OS1D M4 O8 150.2(4) 6_655 1_655 ?
O1 M4 O8 54.9(2) 1_655 1_655 ?
O2 M4 O8 129.0(2) . 1_655 ?
OS3B M4 O8 64.9(4) 6_655 1_655 ?
OS1D M4 O8 102.8(4) 4 1_655 ?
OS3A M4 O8 75.9(4) 6_655 1_655 ?
OS3B M4 O8 105.4(4) 5_665 1_655 ?
O9 M4 O8 98.9(3) . 1_655 ?
OS3A M4 S3 21.0(5) 5_665 4 ?
OS1B M4 S3 97.8(5) 4 4 ?
OS1D M4 S3 82.3(4) 6_655 4 ?
O1 M4 S3 127.6(3) 1_655 4 ?
O2 M4 S3 132.1(3) . 4 ?
OS3B M4 S3 24.8(3) 6_655 4 ?
OS1D M4 S3 78.0(3) 4 4 ?
OS3A M4 S3 27.7(4) 6_655 4 ?
OS3B M4 S3 25.2(3) 5_665 4 ?
O9 M4 S3 89.1(2) . 4 ?
O8 M4 S3 87.7(2) 1_655 4 ?
OS3A M4A O1 144.1(8) 5_665 1_655 ?
OS3A M4A O2 107.4(7) 5_665 . ?
O1 M4A O2 100.8(4) 1_655 . ?
OS3A M4A OS1B 89.9(9) 5_665 4 ?
O1 M4A OS1B 70.8(5) 1_655 4 ?
O2 M4A OS1B 84.6(5) . 4 ?
OS3A M4A OS3B 44.7(5) 5_665 6_655 ?
O1 M4A OS3B 104.2(5) 1_655 6_655 ?
O2 M4A OS3B 152.0(7) . 6_655 ?
OS1B M4A OS3B 92.0(7) 4 6_655 ?
OS3A M4A OS1D 66.4(7) 5_665 6_655 ?
O1 M4A OS1D 103.6(5) 1_655 6_655 ?
O2 M4A OS1D 71.3(4) . 6_655 ?
OS1B M4A OS1D 33.5(5) 4 6_655 ?
OS3B M4A OS1D 90.7(7) 6_655 6_655 ?
OS3A M4A O8 108.8(6) 5_665 1_655 ?
O1 M4A O8 58.1(3) 1_655 1_655 ?
O2 M4A O8 138.2(7) . 1_655 ?
OS1B M4A O8 115.5(6) 4 1_655 ?
OS3B M4A O8 67.7(4) 6_655 1_655 ?
OS1D M4A O8 144.0(6) 6_655 1_655 ?
OS3A M4A O9 76.8(6) 5_665 . ?
O1 M4A O9 137.7(7) 1_655 . ?
O2 M4A O9 61.4(3) . . ?
OS1B M4A O9 136.5(6) 4 . ?
OS3B M4A O9 105.5(4) 6_655 . ?
OS1D M4A O9 105.5(5) 6_655 . ?
O8 M4A O9 107.9(4) 1_655 . ?
OS3A M4A OS3B 6.7(5) 5_665 5_665 ?
O1 M4A OS3B 149.9(7) 1_655 5_665 ?
O2 M4A OS3B 104.6(5) . 5_665 ?
OS1B M4A OS3B 95.8(7) 4 5_665 ?
OS3B M4A OS3B 48.0(6) 6_655 5_665 ?
OS1D M4A OS3B 70.5(6) 6_655 5_665 ?
O8 M4A OS3B 108.9(4) 1_655 5_665 ?
O9 M4A OS3B 70.3(4) . 5_665 ?
OS3A M4A OS3A 45.2(8) 5_665 6_655 ?
O1 M4A OS3A 99.5(6) 1_655 6_655 ?
O2 M4A OS3A 144.5(7) . 6_655 ?
OS1B M4A OS3A 75.0(7) 4 6_655 ?
OS3B M4A OS3A 17.0(4) 6_655 6_655 ?
OS1D M4A OS3A 75.8(6) 6_655 6_655 ?
O8 M4A OS3A 77.3(4) 1_655 6_655 ?
O9 M4A OS3A 117.0(5) . 6_655 ?
OS3B M4A OS3A 50.5(4) 5_665 6_655 ?
OS3A M4A OS1D 78.5(8) 5_665 4 ?
O1 M4A OS1D 72.7(4) 1_655 4 ?
O2 M4A OS1D 105.8(4) . 4 ?
OS1B M4A OS1D 21.9(4) 4 4 ?
OS3B M4A OS1D 70.7(6) 6_655 4 ?
OS1D M4A OS1D 42.9(5) 6_655 4 ?
O8 M4A OS1D 101.4(5) 1_655 4 ?
O9 M4A OS1D 146.4(6) . 4 ?
OS3B M4A OS1D 85.1(6) 5_665 4 ?
OS3A M4A OS1D 54.0(5) 6_655 4 ?
OS3A M4A O10 98.4(6) 5_665 . ?
O1 M4A O10 99.6(5) 1_655 . ?
O2 M4A O10 97.4(5) . . ?
OS1B M4A O10 170.4(6) 4 . ?
OS3B M4A O10 90.6(4) 6_655 . ?
OS1D M4A O10 155.8(5) 6_655 . ?
O8 M4A O10 57.2(3) 1_655 . ?
O9 M4A O10 51.1(3) . . ?
OS3B M4A O10 92.8(4) 5_665 . ?
OS3A M4A O10 107.5(4) 6_655 . ?
OS1D M4A O10 156.5(5) 4 . ?
OS1A S1 OS1A 111.9(5) 5_665 4 ?
OS1A S1 OS1A 111.9(5) 5_665 6_655 ?
OS1A S1 OS1A 111.9(5) 4 6_655 ?
OS1A S1 OS1B 47.5(8) 5_665 5_665 ?
OS1A S1 OS1B 99.2(9) 4 5_665 ?
OS1A S1 OS1B 148.4(9) 6_655 5_665 ?
OS1A S1 OS1B 148.4(9) 5_665 4 ?
OS1A S1 OS1B 47.5(8) 4 4 ?
OS1A S1 OS1B 99.2(9) 6_655 4 ?
OS1B S1 OS1B 106.2(8) 5_665 4 ?
OS1A S1 OS1B 99.2(9) 5_665 6_655 ?
OS1A S1 OS1B 148.4(9) 4 6_655 ?
OS1A S1 OS1B 47.5(8) 6_655 6_655 ?
OS1B S1 OS1B 106.2(8) 5_665 6_655 ?
OS1B S1 OS1B 106.2(8) 4 6_655 ?
OS1A S1 OS1C 64.3(9) 5_665 5_665 ?
OS1A S1 OS1C 49.7(8) 4 5_665 ?
OS1A S1 OS1C 117.9(9) 6_655 5_665 ?
OS1B S1 OS1C 77.9(9) 5_665 5_665 ?
OS1B S1 OS1C 96.6(8) 4 5_665 ?
OS1B S1 OS1C 154.2(11) 6_655 5_665 ?
OS1A S1 OS1C 49.7(8) 5_665 6_655 ?
OS1A S1 OS1C 117.9(9) 4 6_655 ?
OS1A S1 OS1C 64.3(9) 6_655 6_655 ?
OS1B S1 OS1C 96.6(8) 5_665 6_655 ?
OS1B S1 OS1C 154.2(10) 4 6_655 ?
OS1B S1 OS1C 77.9(9) 6_655 6_655 ?
OS1C S1 OS1C 76.4(10) 5_665 6_655 ?
OS1A S1 OS1C 117.9(9) 5_665 4 ?
OS1A S1 OS1C 64.3(9) 4 4 ?
OS1A S1 OS1C 49.7(8) 6_655 4 ?
OS1B S1 OS1C 154.2(10) 5_665 4 ?
OS1B S1 OS1C 77.9(9) 4 4 ?
OS1B S1 OS1C 96.6(8) 6_655 4 ?
OS1C S1 OS1C 76.4(10) 5_665 4 ?
OS1C S1 OS1C 76.4(10) 6_655 4 ?
OS1A S1 OS1D 59.5(7) 5_665 5_665 ?
OS1A S1 OS1D 140.1(8) 4 5_665 ?
OS1A S1 OS1D 106.9(9) 6_655 5_665 ?
OS1B S1 OS1D 44.2(9) 5_665 5_665 ?
OS1B S1 OS1D 117.6(9) 4 5_665 ?
OS1B S1 OS1D 62.0(9) 6_655 5_665 ?
OS1C S1 OS1D 117.4(7) 5_665 5_665 ?
OS1C S1 OS1D 87.1(7) 6_655 5_665 ?
OS1C S1 OS1D 155.7(8) 4 5_665 ?
OS1A S1 OS1D 106.9(8) 5_665 4 ?
OS1A S1 OS1D 59.5(8) 4 4 ?
OS1A S1 OS1D 140.1(9) 6_655 4 ?
OS1B S1 OS1D 62.0(9) 5_665 4 ?
OS1B S1 OS1D 44.2(9) 4 4 ?
OS1B S1 OS1D 117.6(9) 6_655 4 ?
OS1C S1 OS1D 87.1(7) 5_665 4 ?
OS1C S1 OS1D 155.7(8) 6_655 4 ?
OS1C S1 OS1D 117.4(8) 4 4 ?
OS1D S1 OS1D 84.7(7) 5_665 4 ?
OS1A S1 OS1D 140.1(9) 5_665 6_655 ?
OS1A S1 OS1D 106.9(9) 4 6_655 ?
OS1A S1 OS1D 59.5(7) 6_655 6_655 ?
OS1B S1 OS1D 117.6(9) 5_665 6_655 ?
OS1B S1 OS1D 62.0(9) 4 6_655 ?
OS1B S1 OS1D 44.2(9) 6_655 6_655 ?
OS1C S1 OS1D 155.7(8) 5_665 6_655 ?
OS1C S1 OS1D 117.4(7) 6_655 6_655 ?
OS1C S1 OS1D 87.1(7) 4 6_655 ?
OS1D S1 OS1D 84.7(7) 5_665 6_655 ?
OS1D S1 OS1D 84.7(7) 4 6_655 ?
OS2A S2 OS2B 110.6(2) . . ?
OS2A S2 OS2B 110.6(2) . 3_565 ?
OS2B S2 OS2B 108.4(2) . 3_565 ?
OS2A S2 OS2B 110.6(2) . 2_665 ?
OS2B S2 OS2B 108.4(2) . 2_665 ?
OS2B S2 OS2B 108.4(2) 3_565 2_665 ?
OS2A S2 M1 131.02(3) . 2_665 ?
OS2B S2 M1 56.4(3) . 2_665 ?
OS2B S2 M1 52.2(3) 3_565 2_665 ?
OS2B S2 M1 118.4(2) 2_665 2_665 ?
OS2A S2 M1 131.02(3) . 3_565 ?
OS2B S2 M1 52.2(3) . 3_565 ?
OS2B S2 M1 118.4(2) 3_565 3_565 ?
OS2B S2 M1 56.4(3) 2_665 3_565 ?
M1 S2 M1 81.60(4) 2_665 3_565 ?
OS2A S2 M1 131.02(3) . . ?
OS2B S2 M1 118.4(2) . . ?
OS2B S2 M1 56.4(3) 3_565 . ?
OS2B S2 M1 52.2(3) 2_665 . ?
M1 S2 M1 81.60(4) 2_665 . ?
M1 S2 M1 81.60(4) 3_565 . ?
OS2A S2 M2 81.51(3) . 3_565 ?
OS2B S2 M2 123.1(3) . 3_565 ?
OS2B S2 M2 29.1(2) 3_565 3_565 ?
OS2B S2 M2 118.9(3) 2_665 3_565 ?
M1 S2 M2 73.62(5) 2_665 3_565 ?
M1 S2 M2 147.47(5) 3_565 3_565 ?
M1 S2 M2 74.31(5) . 3_565 ?
OS2A S2 M2 81.51(3) . . ?
OS2B S2 M2 29.1(2) . . ?
OS2B S2 M2 118.9(3) 3_565 . ?
OS2B S2 M2 123.1(3) 2_665 . ?
M1 S2 M2 74.31(5) 2_665 . ?
M1 S2 M2 73.62(5) 3_565 . ?
M1 S2 M2 147.47(5) . . ?
M2 S2 M2 117.859(15) 3_565 . ?
OS2A S2 M2 81.51(3) . 2_665 ?
OS2B S2 M2 118.9(3) . 2_665 ?
OS2B S2 M2 123.1(3) 3_565 2_665 ?
OS2B S2 M2 29.1(2) 2_665 2_665 ?
M1 S2 M2 147.47(5) 2_665 2_665 ?
M1 S2 M2 74.31(5) 3_565 2_665 ?
M1 S2 M2 73.62(5) . 2_665 ?
M2 S2 M2 117.859(15) 3_565 2_665 ?
M2 S2 M2 117.859(15) . 2_665 ?
OS3C S3 OS3C 47.2(11) 1_554 3_564 ?
OS3C S3 OS3C 47.2(11) 1_554 2_664 ?
OS3C S3 OS3C 47.2(11) 3_564 2_664 ?
OS3C S3 OS3B 73.7(9) 1_554 . ?
OS3C S3 OS3B 110(2) 3_564 . ?
OS3C S3 OS3B 116.4(19) 2_664 . ?
OS3C S3 OS3B 116.4(19) 1_554 3_565 ?
OS3C S3 OS3B 73.7(9) 3_564 3_565 ?
OS3C S3 OS3B 110(2) 2_664 3_565 ?
OS3B S3 OS3B 116.4(4) . 3_565 ?
OS3C S3 OS3B 110(2) 1_554 2_665 ?
OS3C S3 OS3B 116.4(19) 3_564 2_665 ?
OS3C S3 OS3B 73.7(9) 2_664 2_665 ?
OS3B S3 OS3B 116.4(4) . 2_665 ?
OS3B S3 OS3B 116.4(4) 3_565 2_665 ?
OS3C S3 OS3A 123(2) 1_554 3_565 ?
OS3C S3 OS3A 98.7(11) 3_564 3_565 ?
OS3C S3 OS3A 143.8(19) 2_664 3_565 ?
OS3B S3 OS3A 83.3(10) . 3_565 ?
OS3B S3 OS3A 36.4(8) 3_565 3_565 ?
OS3B S3 OS3A 126.7(9) 2_665 3_565 ?
OS3C S3 OS3A 98.7(11) 1_554 . ?
OS3C S3 OS3A 143.8(19) 3_564 . ?
OS3C S3 OS3A 123(2) 2_664 . ?
OS3B S3 OS3A 36.4(8) . . ?
OS3B S3 OS3A 126.7(9) 3_565 . ?
OS3B S3 OS3A 83.3(10) 2_665 . ?
OS3A S3 OS3A 91.1(9) 3_565 . ?
OS3C S3 OS3A 143.8(19) 1_554 2_665 ?
OS3C S3 OS3A 123(2) 3_564 2_665 ?
OS3C S3 OS3A 98.7(11) 2_664 2_665 ?
OS3B S3 OS3A 126.7(9) . 2_665 ?
OS3B S3 OS3A 83.3(10) 3_565 2_665 ?
OS3B S3 OS3A 36.4(8) 2_665 2_665 ?
OS3A S3 OS3A 91.1(9) 3_565 2_665 ?
OS3A S3 OS3A 91.1(9) . 2_665 ?
OS3C S3 OS3D 33.8(10) 1_554 . ?
OS3C S3 OS3D 78(2) 3_564 . ?
OS3C S3 OS3D 76(2) 2_664 . ?
OS3B S3 OS3D 40.9(10) . . ?
OS3B S3 OS3D 130(2) 3_565 . ?
OS3B S3 OS3D 113(2) 2_665 . ?
OS3A S3 OS3D 113(2) 3_565 . ?
OS3A S3 OS3D 66.2(13) . . ?
OS3A S3 OS3D 146(2) 2_665 . ?
OS3C S3 OS3D 76(2) 1_554 3_565 ?
OS3C S3 OS3D 33.8(10) 3_564 3_565 ?
OS3C S3 OS3D 78(2) 2_664 3_565 ?
OS3B S3 OS3D 113(2) . 3_565 ?
OS3B S3 OS3D 40.9(10) 3_565 3_565 ?
OS3B S3 OS3D 130(2) 2_665 3_565 ?
OS3A S3 OS3D 66.2(13) 3_565 3_565 ?
OS3A S3 OS3D 146(2) . 3_565 ?
OS3A S3 OS3D 113(2) 2_665 3_565 ?
OS3D S3 OS3D 98.8(12) . 3_565 ?
OS3C S3 OS3D 78(2) 1_554 2_665 ?
OS3C S3 OS3D 76(2) 3_564 2_665 ?
OS3C S3 OS3D 33.8(10) 2_664 2_665 ?
OS3B S3 OS3D 130(2) . 2_665 ?
OS3B S3 OS3D 113(2) 3_565 2_665 ?
OS3B S3 OS3D 40.9(10) 2_665 2_665 ?
OS3A S3 OS3D 146(2) 3_565 2_665 ?
OS3A S3 OS3D 113(2) . 2_665 ?
OS3A S3 OS3D 66.2(13) 2_665 2_665 ?
OS3D S3 OS3D 98.8(12) . 2_665 ?
OS3D S3 OS3D 98.8(12) 3_565 2_665 ?
OS1B OS1A OS1C 145.6(18) . 2_665 ?
OS1B OS1A S1 73.1(12) . 4_554 ?
OS1C OS1A S1 74.2(11) 2_665 4_554 ?
OS1B OS1A OS1D 51.1(12) . . ?
OS1C OS1A OS1D 107.0(14) 2_665 . ?
S1 OS1A OS1D 70.4(8) 4_554 . ?
OS1B OS1A OS1C 89.1(14) . . ?
OS1C OS1A OS1C 86.6(16) 2_665 . ?
S1 OS1A OS1C 64.6(9) 4_554 . ?
OS1D OS1A OS1C 127.0(13) . . ?
OS1B OS1A M3 93.6(12) . 6_664 ?
OS1C OS1A M3 106.5(12) 2_665 6_664 ?
S1 OS1A M3 143.7(9) 4_554 6_664 ?
OS1D OS1A M3 75.0(7) . 6_664 ?
OS1C OS1A M3 150.7(11) . 6_664 ?
OS1B OS1A M1 106.9(12) . . ?
OS1C OS1A M1 95.3(11) 2_665 . ?
S1 OS1A M1 112.6(7) 4_554 . ?
OS1D OS1A M1 157.2(10) . . ?
OS1C OS1A M1 48.2(7) . . ?
M3 OS1A M1 103.5(5) 6_664 . ?
OS1B OS1A M1 160.5(13) . 2_665 ?
OS1C OS1A M1 18.1(10) 2_665 2_665 ?
S1 OS1A M1 92.2(7) 4_554 2_665 ?
OS1D OS1A M1 112.3(9) . 2_665 ?
OS1C OS1A M1 96.2(9) . 2_665 ?
M3 OS1A M1 90.8(5) 6_664 2_665 ?
M1 OS1A M1 90.4(4) . 2_665 ?
OS1A OS1B OS1D 80.1(15) . . ?
OS1A OS1B S1 59.4(11) . 4_554 ?
OS1D OS1B S1 74.8(12) . 4_554 ?
OS1A OS1B OS1D 119.7(16) . 3_565 ?
OS1D OS1B OS1D 103.1(17) . 3_565 ?
S1 OS1B OS1D 63.7(9) 4_554 3_565 ?
OS1A OS1B M4 165.1(15) . 4_554 ?
OS1D OS1B M4 98.4(12) . 4_554 ?
S1 OS1B M4 134.8(11) 4_554 4_554 ?
OS1D OS1B M4 75.1(10) 3_565 4_554 ?
OS1A OS1B M3 60.6(11) . 6_664 ?
OS1D OS1B M3 65.6(11) . 6_664 ?
S1 OS1B M3 111.6(10) 4_554 6_664 ?
OS1D OS1B M3 168.6(11) 3_565 6_664 ?
M4 OS1B M3 105.2(6) 4_554 6_664 ?
OS1A OS1B M4A 162.2(15) . 4_554 ?
OS1D OS1B M4A 99.0(12) . 4_554 ?
S1 OS1B M4A 137.8(11) 4_554 4_554 ?
OS1D OS1B M4A 77.9(10) 3_565 4_554 ?
M4 OS1B M4A 3.0(4) 4_554 4_554 ?
M3 OS1B M4A 102.7(6) 6_664 4_554 ?
OS1A OS1B M1 54.7(11) . . ?
OS1D OS1B M1 134.3(14) . . ?
S1 OS1B M1 86.3(8) 4_554 . ?
OS1D OS1B M1 105.0(8) 3_565 . ?
M4 OS1B M1 123.2(6) 4_554 . ?
M3 OS1B M1 84.5(5) 6_664 . ?
M4A OS1B M1 121.6(6) 4_554 . ?
OS1A OS1B M3 109.5(12) . 4_554 ?
OS1D OS1B M3 138.0(14) . 4_554 ?
S1 OS1B M3 76.0(6) 4_554 4_554 ?
OS1D OS1B M3 35.9(6) 3_565 4_554 ?
M4 OS1B M3 81.6(5) 4_554 4_554 ?
M3 OS1B M3 155.2(7) 6_664 4_554 ?
M4A OS1B M3 83.1(5) 4_554 4_554 ?
M1 OS1B M3 72.3(3) . 4_554 ?
OS1A OS1C OS1A 105.2(17) 3_565 . ?
OS1A OS1C S1 56.0(10) 3_565 4_554 ?
OS1A OS1C S1 51.1(8) . 4_554 ?
OS1A OS1C M1 152.1(15) 3_565 . ?
OS1A OS1C M1 100.8(9) . . ?
S1 OS1C M1 151.5(11) 4_554 . ?
OS1A OS1C M3 49.5(9) 3_565 4_554 ?
OS1A OS1C M3 128.1(10) . 4_554 ?
S1 OS1C M3 97.8(8) 4_554 4_554 ?
M1 OS1C M3 105.6(6) . 4_554 ?
OS1A OS1C M1 62.9(10) 3_565 3_565 ?
OS1A OS1C M1 129.3(10) . 3_565 ?
S1 OS1C M1 91.3(7) 4_554 3_565 ?
M1 OS1C M1 107.0(6) . 3_565 ?
M3 OS1C M1 83.6(4) 4_554 3_565 ?
OS1B OS1D OS1A 48.7(11) . . ?
OS1B OS1D OS1B 115.3(18) . 2_665 ?
OS1A OS1D OS1B 87.3(11) . 2_665 ?
OS1B OS1D S1 61.0(11) . 4_554 ?
OS1A OS1D S1 50.1(7) . 4_554 ?
OS1B OS1D S1 54.3(8) 2_665 4_554 ?
OS1B OS1D M3 87.6(13) . 6_664 ?
OS1A OS1D M3 67.7(8) . 6_664 ?
OS1B OS1D M3 120.8(9) 2_665 6_664 ?
S1 OS1D M3 117.0(7) 4_554 6_664 ?
OS1B OS1D M4 162.1(14) . 6_664 ?
OS1A OS1D M4 146.8(11) . 6_664 ?
OS1B OS1D M4 67.3(10) 2_665 6_664 ?
S1 OS1D M4 118.8(8) 4_554 6_664 ?
M3 OS1D M4 106.5(6) 6_664 6_664 ?
OS1B OS1D M4A 162.8(13) . 6_664 ?
OS1A OS1D M4A 147.1(11) . 6_664 ?
OS1B OS1D M4A 68.7(10) 2_665 6_664 ?
S1 OS1D M4A 120.5(8) 4_554 6_664 ?
M3 OS1D M4A 104.8(6) 6_664 6_664 ?
M4 OS1D M4A 1.8(4) 6_664 6_664 ?
OS1B OS1D M4 57.4(11) . 4_554 ?
OS1A OS1D M4 104.9(10) . 4_554 ?
OS1B OS1D M4 139.4(9) 2_665 4_554 ?
S1 OS1D M4 104.6(8) 4_554 4_554 ?
M3 OS1D M4 99.5(6) 6_664 4_554 ?
M4 OS1D M4 108.3(5) 6_664 4_554 ?
M4A OS1D M4 108.1(5) 6_664 4_554 ?
OS1B OS1D M4A 59.1(11) . 4_554 ?
OS1A OS1D M4A 105.9(10) . 4_554 ?
OS1B OS1D M4A 141.8(9) 2_665 4_554 ?
S1 OS1D M4A 107.5(8) 4_554 4_554 ?
M3 OS1D M4A 97.3(6) 6_664 4_554 ?
M4 OS1D M4A 107.2(4) 6_664 4_554 ?
M4A OS1D M4A 106.9(5) 6_664 4_554 ?
M4 OS1D M4A 3.0(4) 4_554 4_554 ?
S2 OS2A Ca3 180.0 . . ?
S2 OS2B M2 134.3(3) . . ?
S2 OS2B M1 102.4(3) . 3_565 ?
M2 OS2B M1 108.1(2) . 3_565 ?
S2 OS2B M1 97.9(3) . 2_665 ?
M2 OS2B M1 106.1(2) . 2_665 ?
M1 OS2B M1 104.75(18) 3_565 2_665 ?
OS3B OS3A S3 64.1(15) . . ?
OS3B OS3A OS3D 33(2) . . ?
S3 OS3A OS3D 60.4(11) . . ?
OS3B OS3A M4 163(2) . 5_564 ?
S3 OS3A M4 129.6(10) . 5_564 ?
OS3D OS3A M4 139(2) . 5_564 ?
OS3B OS3A M4A 157.3(19) . 5_564 ?
S3 OS3A M4A 128.5(10) . 5_564 ?
OS3D OS3A M4A 130(2) . 5_564 ?
M4 OS3A M4A 8.1(4) 5_564 5_564 ?
OS3B OS3A M4 66.2(14) . 6_664 ?
S3 OS3A M4 87.8(8) . 6_664 ?
OS3D OS3A M4 99(2) . 6_664 ?
M4 OS3A M4 119.6(8) 5_564 6_664 ?
M4A OS3A M4 127.1(8) 5_564 6_664 ?
OS3B OS3A M4A 60.8(14) . 6_664 ?
S3 OS3A M4A 86.9(8) . 6_664 ?
OS3D OS3A M4A 94(2) . 6_664 ?
M4 OS3A M4A 124.1(8) 5_564 6_664 ?
M4A OS3A M4A 131.4(9) 5_564 6_664 ?
M4 OS3A M4A 5.6(2) 6_664 6_664 ?
OS3B OS3A M2 50.5(14) . 6_554 ?
S3 OS3A M2 105.8(8) . 6_554 ?
OS3D OS3A M2 46.2(9) . 6_554 ?
M4 OS3A M2 112.6(7) 5_564 6_554 ?
M4A OS3A M2 107.3(8) 5_564 6_554 ?
M4 OS3A M2 94.1(5) 6_664 6_554 ?
M4A OS3A M2 89.1(5) 6_664 6_554 ?
OS3A OS3B OS3D 119(4) . . ?
OS3A OS3B S3 79.5(17) . . ?
OS3D OS3B S3 82.2(16) . . ?
OS3A OS3B OS3C 114(2) . 1_554 ?
OS3D OS3B OS3C 31.2(17) . 1_554 ?
S3 OS3B OS3C 52.3(7) . 1_554 ?
OS3A OS3B M4 95.8(14) . 6_664 ?
OS3D OS3B M4 145(3) . 6_664 ?
S3 OS3B M4 100.6(8) . 6_664 ?
OS3C OS3B M4 131.1(17) 1_554 6_664 ?
OS3A OS3B M4A 102.1(15) . 6_664 ?
OS3D OS3B M4A 139(3) . 6_664 ?
S3 OS3B M4A 103.4(9) . 6_664 ?
OS3C OS3B M4A 128.3(17) 1_554 6_664 ?
M4 OS3B M4A 6.6(3) 6_664 6_664 ?
OS3A OS3B M2 114.7(17) . 6_554 ?
OS3D OS3B M2 59.7(14) . 6_554 ?
S3 OS3B M2 141.8(8) . 6_554 ?
OS3C OS3B M2 90.4(8) 1_554 6_554 ?
M4 OS3B M2 112.3(6) 6_664 6_554 ?
M4A OS3B M2 107.5(6) 6_664 6_554 ?
OS3A OS3B M4 11.8(14) . 5_564 ?
OS3D OS3B M4 115(3) . 5_564 ?
S3 OS3B M4 89.4(8) . 5_564 ?
OS3C OS3B M4 116.6(17) 1_554 5_564 ?
M4 OS3B M4 100.4(5) 6_664 5_564 ?
M4A OS3B M4 106.3(6) 6_664 5_564 ?
M2 OS3B M4 102.9(6) 6_554 5_564 ?
OS3A OS3B M4A 16.0(14) . 5_564 ?
OS3D OS3B M4A 109(3) . 5_564 ?
S3 OS3B M4A 89.8(9) . 5_564 ?
OS3C OS3B M4A 112.6(18) 1_554 5_564 ?
M4 OS3B M4A 106.0(6) 6_664 5_564 ?
M4A OS3B M4A 111.8(7) 6_664 5_564 ?
M2 OS3B M4A 99.1(6) 6_554 5_564 ?
M4 OS3B M4A 5.8(3) 5_564 5_564 ?
OS3D OS3C OS3C 143(7) 1_556 3_565 ?
OS3D OS3C OS3C 137(7) 1_556 2_665 ?
OS3C OS3C OS3C 60.000(17) 3_565 2_665 ?
OS3D OS3C S3 90(2) 1_556 1_556 ?
OS3C OS3C S3 66.4(6) 3_565 1_556 ?
OS3C OS3C S3 66.4(6) 2_665 1_556 ?
OS3D OS3C OS3B 38(2) 1_556 1_556 ?
OS3C OS3C OS3B 109(2) 3_565 1_556 ?
OS3C OS3C OS3B 115.7(16) 2_665 1_556 ?
S3 OS3C OS3B 54.0(8) 1_556 1_556 ?
OS3D OS3C Ca4 133(3) 1_556 . ?
OS3C OS3C Ca4 76.1(3) 3_565 . ?
OS3C OS3C Ca4 76.1(3) 2_665 . ?
S3 OS3C Ca4 136.3(10) 1_556 . ?
OS3B OS3C Ca4 168.2(18) 1_556 . ?
OS3D OS3C M2 22(2) 1_556 6 ?
OS3C OS3C M2 150(5) 3_565 6 ?
OS3C OS3C M2 149(5) 2_665 6 ?
S3 OS3C M2 112.3(8) 1_556 6 ?
OS3B OS3C M2 58.9(7) 1_556 6 ?
Ca4 OS3C M2 111.4(6) . 6 ?
OS3C OS3D OS3B 111(4) 1_554 . ?
OS3C OS3D S3 55.9(19) 1_554 . ?
OS3B OS3D S3 56.9(15) . . ?
OS3C OS3D OS3A 108(3) 1_554 . ?
OS3B OS3D OS3A 27.6(17) . . ?
S3 OS3D OS3A 53.4(10) . . ?
OS3C OS3D M2 150(3) 1_554 6_554 ?
OS3B OS3D M2 97.3(17) . 6_554 ?
S3 OS3D M2 154.0(16) . 6_554 ?
OS3A OS3D M2 102.5(14) . 6_554 ?
OS3C OS3D Ca4 33.8(19) 1_554 1_554 ?
OS3B OS3D Ca4 144(2) . 1_554 ?
S3 OS3D Ca4 89.6(10) . 1_554 ?
OS3A OS3D Ca4 139.2(14) . 1_554 ?
M2 OS3D Ca4 116.2(10) 6_554 1_554 ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              32.67
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.621
_refine_diff_density_min   -1.661
_refine_diff_density_rms    0.182
