 
data_lgjc040_0ma_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Al3 H Ca2 O13 Si3' 
_chemical_formula_weight          454.37

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'H'  'H'   0.0000   0.0000
 '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'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0080   0.0060
 '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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            62
_space_group_name_H-M_alt         'P n m a'
_space_group_name_Hall            '-P 2ac 2n'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z'
 '-x-1/2, y-1/2, z-1/2'
 
_cell_length_a                    16.1805(3)
_cell_length_b                    5.54660(10)
_cell_length_c                    10.0276(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      899.94(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     294(2)
_cell_measurement_reflns_used      9932
_cell_measurement_theta_min        2.39
_cell_measurement_theta_max       35.01
 
_exptl_crystal_description        'plate'
_exptl_crystal_colour             'blue'
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     3.354          
_exptl_crystal_F_000              985
_exptl_transmission_factor_min    0.6790
_exptl_transmission_factor_max    0.7469
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.120
_exptl_crystal_size_min           0.050
_exptl_absorpt_coefficient_mu     2.042
_shelx_estimated_absorpt_T_min    0.749
_shelx_estimated_absorpt_T_max    0.905
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.6790
_exptl_absorpt_correction_T_max   0.7469
_exptl_absorpt_process_details    'SADABS 2012/1'

_diffrn_ambient_temperature       294(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_reflns_number             16407
_diffrn_reflns_av_unetI/netI      0.0124
_diffrn_reflns_av_R_equivalents   0.0229
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          2.389
_diffrn_reflns_theta_max          35.013
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              2142
_reflns_number_gt                 2049
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material   'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0114P)²+0.3076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.0445(7)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          2142
_refine_ls_number_parameters      125
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0135
_refine_ls_R_factor_gt            0.0124
_refine_ls_wR_factor_ref          0.0321
_refine_ls_wR_factor_gt           0.0317
_refine_ls_goodness_of_fit_ref    1.130
_refine_ls_restrained_S_all       1.130
_refine_ls_shift/su_max           0.001
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Si1 Si 0.41077(2) 0.7500 0.28254(2) 0.00430(5) Uani 1 2 d S T P . .
Si2 Si 0.08145(2) 0.2500 0.10602(2) 0.00425(5) Uani 1 2 d S T P . .
Si3 Si 0.16028(2) 0.2500 0.43545(2) 0.00400(5) Uani 1 2 d S T P . .
Al12 Al 0.24967(2) 0.99681(4) 0.18978(2) 0.00448(4) Uani 1 1 d . . . . .
Al3 Al 0.10605(2) 0.7500 0.30024(3) 0.00525(5) Uani 1 2 d S T P . .
Ca1 Ca 0.36656(2) 0.2500 0.43734(2) 0.00805(4) Uani 1 2 d S T P . .
Ca2 Ca 0.45204(2) 0.2500 0.11491(2) 0.00984(4) Uani 1 2 d S T P . .
O1 O 0.13037(3) 0.99861(8) 0.14620(5) 0.00658(8) Uani 1 1 d . . . . .
O2 O 0.10131(3) 0.01299(9) 0.43023(5) 0.00643(8) Uani 1 1 d . . . . .
O3 O 0.35897(3) 0.99042(8) 0.24423(5) 0.00636(8) Uani 1 1 d . . . . .
O4 O 0.21887(4) 0.7500 0.30068(6) 0.00455(10) Uani 1 2 d S T P . .
O5 O 0.22776(4) 0.2500 0.31200(6) 0.00464(11) Uani 1 2 d S T P . .
O6 O 0.27166(4) 0.7500 0.05978(6) 0.00501(11) Uani 1 2 d S T P . .
O7 O 0.99126(4) 0.2500 0.16338(7) 0.00827(12) Uani 1 2 d S T P . .
O8 O 0.99654(4) 0.7500 0.29417(7) 0.00893(12) Uani 1 2 d S T P . .
O9 O 0.42023(5) 0.7500 0.44367(7) 0.01544(15) Uani 1 2 d S T P . .
O10 O 0.26748(4) 0.2500 0.07494(7) 0.00730(11) Uani 1 2 d S T P . .
H10 H 0.2684(9) 0.2500 0.9767(16) 0.009 Uiso 1 2 d S U P . .
 
 
_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
Si1 O8 1.5868(7) 6_556 ?
Si1 O3 1.6212(5) 7_575 ?
Si1 O3 1.6212(5) . ?
Si1 O9 1.6229(8) . ?
Si1 Ca1 3.25767(16) 1_565 ?
Si1 Ca1 3.25769(16) . ?
Si1 Ca2 3.31098(18) 1_565 ?
Si1 Ca2 3.31099(18) . ?
Si2 O7 1.5686(7) 1_455 ?
Si2 O9 1.6283(8) 2_564 ?
Si2 O1 1.6532(5) 7_575 ?
Si2 O1 1.6532(5) 1_545 ?
Si2 Ca1 3.35558(18) 2_554 ?
Si2 Ca1 3.35558(18) 2_564 ?
Si2 Ca2 3.4952(3) 6_556 ?
Si2 Ca1 3.5041(3) 6_556 ?
Si3 O2 1.6252(5) 7_565 ?
Si3 O2 1.6252(5) . ?
Si3 O5 1.6507(7) . ?
Si3 O6 1.6635(7) 2_565 ?
Si3 Ca1 3.3378(3) . ?
Si3 Ca2 3.4071(3) 6_556 ?
Al12 O4 1.8328(5) . ?
Al12 O10 1.8389(5) 1_565 ?
Al12 O3 1.8512(5) . ?
Al12 O5 1.8973(5) 1_565 ?
Al12 O6 1.9235(5) . ?
Al12 O1 1.9793(5) . ?
Al12 Al12 2.7379(4) 7_575 ?
Al12 Al12 2.8087(4) 7_585 ?
Al12 Al3 2.9157(3) . ?
Al12 Ca1 3.4222(3) 1_565 ?
Al12 Ca1 3.4379(3) 2_564 ?
Al12 Ca2 3.6410(3) 1_565 ?
Al3 O8 1.7729(7) 1_455 ?
Al3 O4 1.8254(7) . ?
Al3 O2 1.9578(5) 1_565 ?
Al3 O2 1.9578(5) 7_565 ?
Al3 O1 2.1077(5) . ?
Al3 O1 2.1077(5) 7_575 ?
Al3 Al12 2.9156(3) 7_575 ?
Al3 Ca2 3.2924(4) 2_565 ?
Al3 Ca1 3.6659(3) 2_564 ?
Ca1 O7 2.2563(7) 6_556 ?
Ca1 O3 2.4162(5) 1_545 ?
Ca1 O3 2.4162(5) 7_575 ?
Ca1 O1 2.5080(5) 8_656 ?
Ca1 O1 2.5080(5) 2_565 ?
Ca1 O6 2.5513(7) 2_565 ?
Ca1 O5 2.5736(7) . ?
Ca1 O9 2.9068(3) 1_545 ?
Ca1 O9 2.9068(3) . ?
Ca1 Si1 3.25768(16) 1_545 ?
Ca2 O7 2.3121(7) 6_556 ?
Ca2 O3 2.4541(5) 1_545 ?
Ca2 O3 2.4541(5) 7_575 ?
Ca2 O2 2.5104(5) 2_554 ?
Ca2 O2 2.5104(5) 8_665 ?
Ca2 O2 2.7869(5) 4 ?
Ca2 O2 2.7869(5) 6_656 ?
Ca2 O8 3.0069(3) 6_556 ?
Ca2 O8 3.0069(3) 6_546 ?
Ca2 O10 3.0130(7) . ?
Ca2 Al3 3.2924(4) 2_564 ?
O1 Si2 1.6532(5) 1_565 ?
O1 Ca1 2.5080(5) 2_564 ?
O2 Al3 1.9578(5) 1_545 ?
O2 Ca2 2.5104(5) 2 ?
O2 Ca2 2.7869(5) 6_556 ?
O3 Ca1 2.4161(5) 1_565 ?
O3 Ca2 2.4540(5) 1_565 ?
O4 Al12 1.8328(5) 7_575 ?
O5 Al12 1.8973(5) 1_545 ?
O5 Al12 1.8973(5) 7_575 ?
O6 Si3 1.6635(7) 2_564 ?
O6 Al12 1.9235(5) 7_575 ?
O6 Ca1 2.5513(7) 2_564 ?
O7 Si2 1.5686(7) 1_655 ?
O7 Ca1 2.2563(7) 6_656 ?
O7 Ca2 2.3121(7) 6_656 ?
O8 Si1 1.5868(7) 6_656 ?
O8 Al3 1.7730(7) 1_655 ?
O8 Ca2 3.0069(3) 6_666 ?
O8 Ca2 3.0069(3) 6_656 ?
O9 Si2 1.6282(8) 2_565 ?
O9 Ca1 2.9068(3) 1_565 ?
O10 Al12 1.8389(5) 7_575 ?
O10 Al12 1.8389(5) 1_545 ?
 
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
O8 Si1 O3 109.71(2) 6_556 7_575 ?
O8 Si1 O3 109.71(2) 6_556 . ?
O3 Si1 O3 110.68(4) 7_575 . ?
O8 Si1 O9 113.58(4) 6_556 . ?
O3 Si1 O9 106.54(3) 7_575 . ?
O3 Si1 O9 106.54(3) . . ?
O8 Si1 Ca1 115.026(11) 6_556 1_565 ?
O3 Si1 Ca1 134.40(2) 7_575 1_565 ?
O3 Si1 Ca1 45.504(18) . 1_565 ?
O9 Si1 Ca1 63.021(10) . 1_565 ?
O8 Si1 Ca1 115.027(11) 6_556 . ?
O3 Si1 Ca1 45.504(18) 7_575 . ?
O3 Si1 Ca1 134.40(2) . . ?
O9 Si1 Ca1 63.020(10) . . ?
Ca1 Si1 Ca1 116.709(9) 1_565 . ?
O8 Si1 Ca2 65.009(12) 6_556 1_565 ?
O3 Si1 Ca2 132.29(2) 7_575 1_565 ?
O3 Si1 Ca2 45.169(18) . 1_565 ?
O9 Si1 Ca2 119.105(10) . 1_565 ?
Ca1 Si1 Ca2 64.731(4) 1_565 1_565 ?
Ca1 Si1 Ca2 177.794(9) . 1_565 ?
O8 Si1 Ca2 65.008(12) 6_556 . ?
O3 Si1 Ca2 45.170(18) 7_575 . ?
O3 Si1 Ca2 132.29(2) . . ?
O9 Si1 Ca2 119.105(10) . . ?
Ca1 Si1 Ca2 177.794(9) 1_565 . ?
Ca1 Si1 Ca2 64.732(4) . . ?
Ca2 Si1 Ca2 113.776(9) 1_565 . ?
O7 Si2 O9 110.55(4) 1_455 2_564 ?
O7 Si2 O1 110.86(2) 1_455 7_575 ?
O9 Si2 O1 104.57(2) 2_564 7_575 ?
O7 Si2 O1 110.86(2) 1_455 1_545 ?
O9 Si2 O1 104.57(2) 2_564 1_545 ?
O1 Si2 O1 115.01(4) 7_575 1_545 ?
O7 Si2 Ca1 114.711(13) 1_455 2_554 ?
O9 Si2 Ca1 60.011(10) 2_564 2_554 ?
O1 Si2 Ca1 134.42(2) 7_575 2_554 ?
O1 Si2 Ca1 46.031(18) 1_545 2_554 ?
O7 Si2 Ca1 114.711(13) 1_455 2_564 ?
O9 Si2 Ca1 60.011(10) 2_564 2_564 ?
O1 Si2 Ca1 46.031(18) 7_575 2_564 ?
O1 Si2 Ca1 134.42(2) 1_545 2_564 ?
Ca1 Si2 Ca1 111.477(9) 2_554 2_564 ?
O7 Si2 Ca2 31.68(3) 1_455 6_556 ?
O9 Si2 Ca2 142.24(3) 2_564 6_556 ?
O1 Si2 Ca2 95.265(19) 7_575 6_556 ?
O1 Si2 Ca2 95.265(19) 1_545 6_556 ?
Ca1 Si2 Ca2 123.627(5) 2_554 6_556 ?
Ca1 Si2 Ca2 123.627(5) 2_564 6_556 ?
O7 Si2 Ca1 28.64(3) 1_455 6_556 ?
O9 Si2 Ca1 81.92(3) 2_564 6_556 ?
O1 Si2 Ca1 120.354(18) 7_575 6_556 ?
O1 Si2 Ca1 120.354(18) 1_545 6_556 ?
Ca1 Si2 Ca1 100.731(6) 2_554 6_556 ?
Ca1 Si2 Ca1 100.731(6) 2_564 6_556 ?
Ca2 Si2 Ca1 60.321(6) 6_556 6_556 ?
O2 Si3 O2 107.98(4) 7_565 . ?
O2 Si3 O5 111.36(2) 7_565 . ?
O2 Si3 O5 111.36(2) . . ?
O2 Si3 O6 114.38(2) 7_565 2_565 ?
O2 Si3 O6 114.38(2) . 2_565 ?
O5 Si3 O6 97.13(3) . 2_565 ?
O2 Si3 Ca1 125.962(19) 7_565 . ?
O2 Si3 Ca1 125.962(19) . . ?
O5 Si3 Ca1 48.91(2) . . ?
O6 Si3 Ca1 48.22(2) 2_565 . ?
O2 Si3 Ca2 54.172(19) 7_565 6_556 ?
O2 Si3 Ca2 54.171(19) . 6_556 ?
O5 Si3 Ca2 122.89(3) . 6_556 ?
O6 Si3 Ca2 139.98(3) 2_565 6_556 ?
Ca1 Si3 Ca2 171.803(9) . 6_556 ?
O4 Al12 O10 173.23(3) . 1_565 ?
O4 Al12 O3 93.82(3) . . ?
O10 Al12 O3 92.85(3) 1_565 . ?
O4 Al12 O5 96.32(2) . 1_565 ?
O10 Al12 O5 82.44(2) 1_565 1_565 ?
O3 Al12 O5 90.12(3) . 1_565 ?
O4 Al12 O6 85.98(2) . . ?
O10 Al12 O6 95.17(2) 1_565 . ?
O3 Al12 O6 90.55(3) . . ?
O5 Al12 O6 177.55(2) 1_565 . ?
O4 Al12 O1 82.68(3) . . ?
O10 Al12 O1 90.61(3) 1_565 . ?
O3 Al12 O1 175.53(2) . . ?
O5 Al12 O1 87.51(2) 1_565 . ?
O6 Al12 O1 91.97(3) . . ?
O4 Al12 Al12 41.676(16) . 7_575 ?
O10 Al12 Al12 139.792(18) 1_565 7_575 ?
O3 Al12 Al12 88.904(16) . 7_575 ?
O5 Al12 Al12 137.746(16) 1_565 7_575 ?
O6 Al12 Al12 44.629(15) . 7_575 ?
O1 Al12 Al12 90.290(15) . 7_575 ?
O4 Al12 Al12 138.324(16) . 7_585 ?
O10 Al12 Al12 40.208(17) 1_565 7_585 ?
O3 Al12 Al12 91.096(16) . 7_585 ?
O5 Al12 Al12 42.253(16) 1_565 7_585 ?
O6 Al12 Al12 135.371(15) . 7_585 ?
O1 Al12 Al12 89.709(15) . 7_585 ?
Al12 Al12 Al12 179.999(16) 7_575 7_585 ?
O4 Al12 Al3 37.07(2) . . ?
O10 Al12 Al3 136.17(2) 1_565 . ?
O3 Al12 Al3 129.821(18) . . ?
O5 Al12 Al3 87.318(18) 1_565 . ?
O6 Al12 Al3 94.055(18) . . ?
O1 Al12 Al3 46.284(15) . . ?
Al12 Al12 Al3 61.997(5) 7_575 . ?
Al12 Al12 Al3 118.002(5) 7_585 . ?
O4 Al12 Ca1 90.96(2) . 1_565 ?
O10 Al12 Ca1 93.11(2) 1_565 1_565 ?
O3 Al12 Ca1 42.772(16) . 1_565 ?
O5 Al12 Ca1 48.01(2) 1_565 1_565 ?
O6 Al12 Ca1 132.96(2) . 1_565 ?
O1 Al12 Ca1 134.195(16) . 1_565 ?
Al12 Al12 Ca1 114.228(4) 7_575 1_565 ?
Al12 Al12 Ca1 65.773(4) 7_585 1_565 ?
Al3 Al12 Ca1 110.952(9) . 1_565 ?
O4 Al12 Ca1 90.03(2) . 2_564 ?
O10 Al12 Ca1 85.91(2) 1_565 2_564 ?
O3 Al12 Ca1 137.069(17) . 2_564 ?
O5 Al12 Ca1 131.92(2) 1_565 2_564 ?
O6 Al12 Ca1 47.06(2) . 2_564 ?
O1 Al12 Ca1 46.043(15) . 2_564 ?
Al12 Al12 Ca1 66.535(4) 7_575 2_564 ?
Al12 Al12 Ca1 113.465(4) 7_585 2_564 ?
Al3 Al12 Ca1 69.924(7) . 2_564 ?
Ca1 Al12 Ca1 179.009(8) 1_565 2_564 ?
O4 Al12 Ca2 131.13(2) . 1_565 ?
O10 Al12 Ca2 55.63(2) 1_565 1_565 ?
O3 Al12 Ca2 37.730(16) . 1_565 ?
O5 Al12 Ca2 90.903(19) 1_565 1_565 ?
O6 Al12 Ca2 88.191(19) . 1_565 ?
O1 Al12 Ca2 146.056(16) . 1_565 ?
Al12 Al12 Ca2 112.688(3) 7_575 1_565 ?
Al12 Al12 Ca2 67.313(3) 7_585 1_565 ?
Al3 Al12 Ca2 167.469(9) . 1_565 ?
Ca1 Al12 Ca2 59.623(5) 1_565 1_565 ?
Ca1 Al12 Ca2 119.585(7) 2_564 1_565 ?
O8 Al3 O4 178.17(4) 1_455 . ?
O8 Al3 O2 89.07(2) 1_455 1_565 ?
O4 Al3 O2 92.15(2) . 1_565 ?
O8 Al3 O2 89.07(2) 1_455 7_565 ?
O4 Al3 O2 92.15(2) . 7_565 ?
O2 Al3 O2 96.33(3) 1_565 7_565 ?
O8 Al3 O1 99.29(2) 1_455 . ?
O4 Al3 O1 79.34(2) . . ?
O2 Al3 O1 90.448(19) 1_565 . ?
O2 Al3 O1 169.34(2) 7_565 . ?
O8 Al3 O1 99.29(2) 1_455 7_575 ?
O4 Al3 O1 79.34(2) . 7_575 ?
O2 Al3 O1 169.34(2) 1_565 7_575 ?
O2 Al3 O1 90.448(19) 7_565 7_575 ?
O1 Al3 O1 81.73(3) . 7_575 ?
O8 Al3 Al12 141.583(19) 1_455 7_575 ?
O4 Al3 Al12 37.241(14) . 7_575 ?
O2 Al3 Al12 129.345(19) 1_565 7_575 ?
O2 Al3 Al12 86.236(16) 7_565 7_575 ?
O1 Al3 Al12 83.107(16) . 7_575 ?
O1 Al3 Al12 42.745(14) 7_575 7_575 ?
O8 Al3 Al12 141.583(19) 1_455 . ?
O4 Al3 Al12 37.241(14) . . ?
O2 Al3 Al12 86.236(16) 1_565 . ?
O2 Al3 Al12 129.345(19) 7_565 . ?
O1 Al3 Al12 42.745(14) . . ?
O1 Al3 Al12 83.106(16) 7_575 . ?
Al12 Al3 Al12 56.005(9) 7_575 . ?
O8 Al3 Ca2 75.38(3) 1_455 2_565 ?
O4 Al3 Ca2 106.45(2) . 2_565 ?
O2 Al3 Ca2 49.510(15) 1_565 2_565 ?
O2 Al3 Ca2 49.510(15) 7_565 2_565 ?
O1 Al3 Ca2 139.084(14) . 2_565 ?
O1 Al3 Ca2 139.084(14) 7_575 2_565 ?
Al12 Al3 Ca2 126.271(9) 7_575 2_565 ?
Al12 Al3 Ca2 126.271(9) . 2_565 ?
O8 Al3 Ca1 94.97(3) 1_455 2_564 ?
O4 Al3 Ca1 83.20(2) . 2_564 ?
O2 Al3 Ca1 131.735(15) 1_565 2_564 ?
O2 Al3 Ca1 131.735(15) 7_565 2_564 ?
O1 Al3 Ca1 41.404(14) . 2_564 ?
O1 Al3 Ca1 41.404(14) 7_575 2_564 ?
Al12 Al3 Ca1 61.742(7) 7_575 2_564 ?
Al12 Al3 Ca1 61.742(7) . 2_564 ?
Ca2 Al3 Ca1 170.356(10) 2_565 2_564 ?
O7 Ca1 O3 71.743(18) 6_556 1_545 ?
O7 Ca1 O3 71.743(18) 6_556 7_575 ?
O3 Ca1 O3 73.15(2) 1_545 7_575 ?
O7 Ca1 O1 110.859(19) 6_556 8_656 ?
O3 Ca1 O1 176.279(16) 1_545 8_656 ?
O3 Ca1 O1 110.036(16) 7_575 8_656 ?
O7 Ca1 O1 110.859(19) 6_556 2_565 ?
O3 Ca1 O1 110.036(16) 1_545 2_565 ?
O3 Ca1 O1 176.279(16) 7_575 2_565 ?
O1 Ca1 O1 66.71(2) 8_656 2_565 ?
O7 Ca1 O6 177.83(2) 6_556 2_565 ?
O3 Ca1 O6 109.944(17) 1_545 2_565 ?
O3 Ca1 O6 109.944(17) 7_575 2_565 ?
O1 Ca1 O6 67.388(16) 8_656 2_565 ?
O1 Ca1 O6 67.388(16) 2_565 2_565 ?
O7 Ca1 O5 124.17(2) 6_556 . ?
O3 Ca1 O5 64.165(16) 1_545 . ?
O3 Ca1 O5 64.165(16) 7_575 . ?
O1 Ca1 O5 115.157(17) 8_656 . ?
O1 Ca1 O5 115.157(17) 2_565 . ?
O6 Ca1 O5 58.00(2) 2_565 . ?
O7 Ca1 O9 75.086(17) 6_556 1_545 ?
O3 Ca1 O9 57.596(18) 1_545 1_545 ?
O3 Ca1 O9 126.96(2) 7_575 1_545 ?
O1 Ca1 O9 120.030(19) 8_656 1_545 ?
O1 Ca1 O9 56.722(18) 2_565 1_545 ?
O6 Ca1 O9 104.559(17) 2_565 1_545 ?
O5 Ca1 O9 105.744(16) . 1_545 ?
O7 Ca1 O9 75.085(17) 6_556 . ?
O3 Ca1 O9 126.96(2) 1_545 . ?
O3 Ca1 O9 57.597(18) 7_575 . ?
O1 Ca1 O9 56.722(18) 8_656 . ?
O1 Ca1 O9 120.030(19) 2_565 . ?
O6 Ca1 O9 104.559(17) 2_565 . ?
O5 Ca1 O9 105.744(16) . . ?
O9 Ca1 O9 145.14(3) 1_545 . ?
O7 Ca1 Si1 65.818(8) 6_556 1_545 ?
O3 Ca1 Si1 28.594(12) 1_545 1_545 ?
O3 Ca1 Si1 97.849(13) 7_575 1_545 ?
O1 Ca1 Si1 149.500(13) 8_656 1_545 ?
O1 Ca1 Si1 85.727(12) 2_565 1_545 ?
O6 Ca1 Si1 114.947(7) 2_565 1_545 ?
O5 Ca1 Si1 87.643(9) . 1_545 ?
O9 Ca1 Si1 29.839(15) 1_545 1_545 ?
O9 Ca1 Si1 139.202(17) . 1_545 ?
O7 Ca1 Si1 65.817(8) 6_556 . ?
O3 Ca1 Si1 97.849(13) 1_545 . ?
O3 Ca1 Si1 28.594(12) 7_575 . ?
O1 Ca1 Si1 85.727(12) 8_656 . ?
O1 Ca1 Si1 149.500(13) 2_565 . ?
O6 Ca1 Si1 114.947(7) 2_565 . ?
O5 Ca1 Si1 87.644(9) . . ?
O9 Ca1 Si1 139.202(17) 1_545 . ?
O9 Ca1 Si1 29.839(15) . . ?
Si1 Ca1 Si1 116.709(9) 1_545 . ?
O7 Ca1 Si3 153.08(2) 6_556 . ?
O3 Ca1 Si3 86.825(12) 1_545 . ?
O3 Ca1 Si3 86.825(12) 7_575 . ?
O1 Ca1 Si3 91.406(12) 8_656 . ?
O1 Ca1 Si3 91.406(12) 2_565 . ?
O6 Ca1 Si3 29.090(15) 2_565 . ?
O5 Ca1 Si3 28.909(15) . . ?
O9 Ca1 Si3 107.389(17) 1_545 . ?
O9 Ca1 Si3 107.389(17) . . ?
Si1 Ca1 Si3 102.524(6) 1_545 . ?
Si1 Ca1 Si3 102.525(6) . . ?
O7 Ca2 O3 70.140(18) 6_556 1_545 ?
O7 Ca2 O3 70.140(18) 6_556 7_575 ?
O3 Ca2 O3 71.85(2) 1_545 7_575 ?
O7 Ca2 O2 143.484(12) 6_556 2_554 ?
O3 Ca2 O2 80.672(16) 1_545 2_554 ?
O3 Ca2 O2 121.315(17) 7_575 2_554 ?
O7 Ca2 O2 143.484(12) 6_556 8_665 ?
O3 Ca2 O2 121.315(17) 1_545 8_665 ?
O3 Ca2 O2 80.672(16) 7_575 8_665 ?
O2 Ca2 O2 71.05(2) 2_554 8_665 ?
O7 Ca2 O2 85.314(18) 6_556 4 ?
O3 Ca2 O2 153.429(17) 1_545 4 ?
O3 Ca2 O2 109.931(15) 7_575 4 ?
O2 Ca2 O2 116.890(11) 2_554 4 ?
O2 Ca2 O2 84.497(16) 8_665 4 ?
O7 Ca2 O2 85.314(18) 6_556 6_656 ?
O3 Ca2 O2 109.931(15) 1_545 6_656 ?
O3 Ca2 O2 153.429(17) 7_575 6_656 ?
O2 Ca2 O2 84.497(16) 2_554 6_656 ?
O2 Ca2 O2 116.890(11) 8_665 6_656 ?
O2 Ca2 O2 56.29(2) 4 6_656 ?
O7 Ca2 O8 69.064(14) 6_556 6_556 ?
O3 Ca2 O8 121.860(18) 1_545 6_556 ?
O3 Ca2 O8 56.330(17) 7_575 6_556 ?
O2 Ca2 O8 147.349(18) 2_554 6_556 ?
O2 Ca2 O8 76.709(17) 8_665 6_556 ?
O2 Ca2 O8 53.603(16) 4 6_556 ?
O2 Ca2 O8 106.065(17) 6_656 6_556 ?
O7 Ca2 O8 69.064(14) 6_556 6_546 ?
O3 Ca2 O8 56.330(17) 1_545 6_546 ?
O3 Ca2 O8 121.860(18) 7_575 6_546 ?
O2 Ca2 O8 76.709(17) 2_554 6_546 ?
O2 Ca2 O8 147.349(18) 8_665 6_546 ?
O2 Ca2 O8 106.065(17) 4 6_546 ?
O2 Ca2 O8 53.603(16) 6_656 6_546 ?
O8 Ca2 O8 134.54(3) 6_556 6_546 ?
O7 Ca2 O10 113.57(2) 6_556 . ?
O3 Ca2 O10 57.461(15) 1_545 . ?
O3 Ca2 O10 57.461(15) 7_575 . ?
O2 Ca2 O10 63.966(16) 2_554 . ?
O2 Ca2 O10 63.966(16) 8_665 . ?
O2 Ca2 O10 146.863(13) 4 . ?
O2 Ca2 O10 146.863(13) 6_656 . ?
O8 Ca2 O10 106.124(13) 6_556 . ?
O8 Ca2 O10 106.124(13) 6_546 . ?
O7 Ca2 Al3 179.342(19) 6_556 2_564 ?
O3 Ca2 Al3 109.346(13) 1_545 2_564 ?
O3 Ca2 Al3 109.346(13) 7_575 2_564 ?
O2 Ca2 Al3 36.379(11) 2_554 2_564 ?
O2 Ca2 Al3 36.379(11) 8_665 2_564 ?
O2 Ca2 Al3 95.265(12) 4 2_564 ?
O2 Ca2 Al3 95.265(12) 6_656 2_564 ?
O8 Ca2 Al3 111.038(14) 6_556 2_564 ?
O8 Ca2 Al3 111.038(14) 6_546 2_564 ?
O10 Ca2 Al3 65.767(15) . 2_564 ?
O7 Ca2 Si1 64.352(8) 6_556 . ?
O3 Ca2 Si1 95.704(13) 1_545 . ?
O3 Ca2 Si1 27.938(11) 7_575 . ?
O2 Ca2 Si1 142.360(14) 2_554 . ?
O2 Ca2 Si1 79.540(11) 8_665 . ?
O2 Ca2 Si1 82.076(11) 4 . ?
O2 Ca2 Si1 130.718(12) 6_656 . ?
O8 Ca2 Si1 28.575(13) 6_556 . ?
O8 Ca2 Si1 131.828(15) 6_546 . ?
O10 Ca2 Si1 82.395(9) . . ?
Al3 Ca2 Si1 115.403(6) 2_564 . ?
Si2 O1 Al12 121.67(3) 1_565 . ?
Si2 O1 Al3 129.87(3) 1_565 . ?
Al12 O1 Al3 90.97(2) . . ?
Si2 O1 Ca1 105.65(2) 1_565 2_564 ?
Al12 O1 Ca1 99.34(2) . 2_564 ?
Al3 O1 Ca1 104.830(19) . 2_564 ?
Si3 O2 Al3 126.95(3) . 1_545 ?
Si3 O2 Ca2 130.40(3) . 2 ?
Al3 O2 Ca2 94.11(2) 1_545 2 ?
Si3 O2 Ca2 97.61(2) . 6_556 ?
Al3 O2 Ca2 106.10(2) 1_545 6_556 ?
Ca2 O2 Ca2 95.504(16) 2 6_556 ?
Si1 O3 Al12 125.42(3) . . ?
Si1 O3 Ca1 105.90(2) . 1_565 ?
Al12 O3 Ca1 105.88(2) . 1_565 ?
Si1 O3 Ca2 106.89(2) . 1_565 ?
Al12 O3 Ca2 114.78(2) . 1_565 ?
Ca1 O3 Ca2 92.448(16) 1_565 1_565 ?
Al3 O4 Al12 105.69(3) . 7_575 ?
Al3 O4 Al12 105.69(3) . . ?
Al12 O4 Al12 96.65(3) 7_575 . ?
Si3 O5 Al12 127.44(2) . 1_545 ?
Si3 O5 Al12 127.44(2) . 7_575 ?
Al12 O5 Al12 95.50(3) 1_545 7_575 ?
Si3 O5 Ca1 102.18(3) . . ?
Al12 O5 Ca1 98.77(2) 1_545 . ?
Al12 O5 Ca1 98.77(2) 7_575 . ?
Si3 O6 Al12 129.08(2) 2_564 7_575 ?
Si3 O6 Al12 129.08(2) 2_564 . ?
Al12 O6 Al12 90.74(3) 7_575 . ?
Si3 O6 Ca1 102.69(3) 2_564 2_564 ?
Al12 O6 Ca1 99.44(2) 7_575 2_564 ?
Al12 O6 Ca1 99.44(2) . 2_564 ?
Si2 O7 Ca1 131.90(4) 1_655 6_656 ?
Si2 O7 Ca2 127.44(4) 1_655 6_656 ?
Ca1 O7 Ca2 100.66(3) 6_656 6_656 ?
Si1 O8 Al3 152.97(5) 6_656 1_655 ?
Si1 O8 Ca2 86.417(16) 6_656 6_666 ?
Al3 O8 Ca2 103.235(15) 1_655 6_666 ?
Si1 O8 Ca2 86.417(16) 6_656 6_656 ?
Al3 O8 Ca2 103.235(16) 1_655 6_656 ?
Ca2 O8 Ca2 134.54(3) 6_666 6_656 ?
Si1 O9 Si2 173.63(6) . 2_565 ?
Si1 O9 Ca1 87.140(18) . 1_565 ?
Si2 O9 Ca1 90.964(18) 2_565 1_565 ?
Si1 O9 Ca1 87.141(18) . . ?
Si2 O9 Ca1 90.964(18) 2_565 . ?
Ca1 O9 Ca1 145.14(3) 1_565 . ?
Al12 O10 Al12 99.59(3) 7_575 1_545 ?
Al12 O10 Ca2 94.13(3) 7_575 . ?
Al12 O10 Ca2 94.13(3) 1_545 . ?
 
_refine_diff_density_max    0.402
_refine_diff_density_min   -0.426
_refine_diff_density_rms    0.074



