 
data_shelx_exp_1230
 
_audit_creation_method            'SHELXL-2018/3'
_chemical_name_systematic         'Silesiaite-PL'
_chemical_name_common             Kristiansenite
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ca8 H4 Fe4.02 O56 Si16 Sn3.98' 
_chemical_formula_weight          2367.01

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'
 'Si'  'Si'   0.0817   0.0704
 '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'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn'  'Sn'  -0.6537   1.4246
 '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'
 
_space_group_crystal_system       Triclinic
_space_group_name_H-M_alt         c_1
 
_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+1/2, z'
 
_cell_length_a                    10.0080(2)
_cell_length_b                    8.36220(10)
_cell_length_c                    13.2994(2)
_cell_angle_alpha                 89.9870(10)
_cell_angle_beta                  109.095(2)
_cell_angle_gamma                 89.9780(10)
_cell_volume                      1051.77(3)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     14553
_cell_measurement_theta_min       3.2190
_cell_measurement_theta_max       32.2900
 
_exptl_crystal_description        plate
_exptl_crystal_colour             brown
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     3.737          
_exptl_crystal_F_000              1140
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.033
_exptl_crystal_size_mid           0.026
_exptl_crystal_size_min           0.003
_exptl_absorpt_coefficient_mu     5.272
_shelx_estimated_absorpt_T_min    0.845
_shelx_estimated_absorpt_T_max    0.984

_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.75663
_exptl_absorpt_correction_T_max   1.00000

_exptl_absorpt_process_details    
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature 292.99(10) 
_diffrn_ambient_environment air
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_type HyPix
_diffrn_measurement_method 'ω scans'
_diffrn_detector_area_resol_mean 10.0000

_diffrn_reflns_number             22828
_diffrn_reflns_av_unetI/netI      0.0343
_diffrn_reflns_av_R_equivalents   0.0272
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          3.242
_diffrn_reflns_theta_max          29.992
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.991
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.991
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.968
_diffrn_reflns_point_group_measured_fraction_full  0.991
_reflns_number_total              5918
_reflns_number_gt                 5077
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.954
_reflns_Friedel_fraction_max      0.945
_reflns_Friedel_fraction_full     0.987
 
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
 
_computing_data_collection        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'

_computing_structure_solution   
;
SHELXT-2014/5 (Copyright(c)  George M. Sheldrick 2010-2014)
;
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     
;
ORTEP-3 for Windows version 2020.1 (Farrugia, 2012)
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details
;
 Refined as a 2-component inversion twin.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0147P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      difmap
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.37(4)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          5918
_refine_ls_number_parameters      276
_refine_ls_number_restraints      7
_refine_ls_R_factor_all           0.0272
_refine_ls_R_factor_gt            0.0202
_refine_ls_wR_factor_ref          0.0408
_refine_ls_wR_factor_gt           0.0395
_refine_ls_goodness_of_fit_ref    0.999
_refine_ls_restrained_S_all       0.999
_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
Ca1 Ca 0.3988(2) 0.1476(3) 0.88436(17) 0.01574(13) Uani 1 1 d . . . . .
Ca2 Ca 0.6007(2) 0.1464(3) 0.61599(18) 0.01604(14) Uani 1 1 d . . . . .
Ca3 Ca 0.6014(2) 0.8489(3) 0.11568(17) 0.01574(13) Uani 1 1 d . . . . .
Ca4 Ca 0.3992(2) 0.8480(3) 0.38966(17) 0.01604(14) Uani 1 1 d . . . . .
Sn1 Sn 0.14608(11) 0.23414(13) 0.64246(6) 0.00597(8) Uani 0.275(4) 1 d . . P . .
Sn2 Sn 0.85690(8) 0.23395(9) 0.86056(5) 0.00563(8) Uani 0.570(4) 1 d . . P . .
Sn3 Sn 0.85815(8) 0.76085(10) 0.36252(5) 0.00597(8) Uani 0.580(4) 1 d . . P . .
Sn4 Sn 0.14323(7) 0.76247(9) 0.14019(4) 0.00563(8) Uani 0.566(4) 1 d . . P . .
Fe1 Fe 0.14608(11) 0.23414(13) 0.64246(6) 0.00597(8) Uani 0.725(4) 1 d . . P . .
Fe2 Fe 0.85690(8) 0.23395(9) 0.86056(5) 0.00563(8) Uani 0.430(4) 1 d . . P . .
Fe3 Fe 0.85815(8) 0.76085(10) 0.36252(5) 0.00597(8) Uani 0.420(4) 1 d . . P . .
Fe4 Fe 0.14323(7) 0.76247(9) 0.14019(4) 0.00563(8) Uani 0.434(4) 1 d . . P . .
Si11 Si 0.1664(3) 0.4213(4) 0.86739(19) 0.00617(14) Uani 1 1 d . . . . .
Si12 Si 0.3730(3) 0.5297(4) 1.07082(19) 0.00684(14) Uani 1 1 d D . . . .
O11 O 0.1888(9) 0.2779(10) 0.7966(6) 0.0088(4) Uani 1 1 d . . . . .
O12 O 0.1747(8) 0.5968(9) 0.8178(5) 0.0101(4) Uani 1 1 d . . . . .
O13 O 0.0235(8) 0.4042(10) 0.9002(5) 0.0092(4) Uani 1 1 d . . . . .
O14 O 0.3030(7) 0.4014(9) 0.9782(4) 0.0092(4) Uani 1 1 d . . . . .
O15 O 0.2560(9) 0.5685(9) 1.1277(5) 0.0097(4) Uani 1 1 d . . . . .
O16 O 0.4119(8) 0.6868(9) 1.0177(5) 0.0095(4) Uani 1 1 d . . . . .
O17 O 0.5161(8) 0.4517(9) 1.1534(5) 0.0107(4) Uani 1 1 d D . . . .
H17 H 0.495(4) 0.435(6) 1.2106(19) 0.013 Uiso 1 1 d D U . . .
Si21 Si 0.8350(3) 0.4230(4) 0.63473(19) 0.00604(14) Uani 1 1 d . . . . .
Si22 Si 0.6282(3) 0.5302(4) 0.43159(19) 0.00698(14) Uani 1 1 d . . . . .
O21 O 0.8281(8) 0.5959(9) 0.6869(5) 0.0104(4) Uani 1 1 d . . . . .
O22 O 0.8113(8) 0.2749(10) 0.7066(5) 0.0086(4) Uani 1 1 d . . . . .
O23 O 0.9778(8) 0.4000(10) 0.6029(5) 0.0093(4) Uani 1 1 d . . . . .
O24 O 0.6987(7) 0.3993(9) 0.5270(5) 0.0097(4) Uani 1 1 d . . . . .
O25 O 0.7446(9) 0.5661(10) 0.3753(5) 0.0102(4) Uani 1 1 d . . . . .
O26 O 0.5888(8) 0.6901(9) 0.4857(5) 0.0096(4) Uani 1 1 d . . . . .
O27 O 0.4870(8) 0.4523(9) 0.3476(5) 0.0107(4) Uani 1 1 d . . . . .
Si31 Si 0.8351(3) 0.5749(4) 0.13484(19) 0.00617(14) Uani 1 1 d . . . . .
Si32 Si 0.6281(3) 0.4656(4) -0.06950(19) 0.00684(14) Uani 1 1 d . . . . .
O31 O 0.8152(9) 0.7222(10) 0.2084(5) 0.0088(4) Uani 1 1 d . . . . .
O32 O 0.8258(8) 0.3986(9) 0.1847(5) 0.0101(4) Uani 1 1 d . . . . .
O33 O 0.9771(8) 0.5945(10) 0.1023(5) 0.0092(4) Uani 1 1 d . . . . .
O34 O 0.6990(7) 0.6002(9) 0.0261(4) 0.0092(4) Uani 1 1 d . . . . .
O35 O 0.7452(9) 0.4333(9) -0.1243(5) 0.0097(4) Uani 1 1 d . . . . .
O36 O 0.5862(8) 0.3049(9) -0.0170(5) 0.0095(4) Uani 1 1 d . . . . .
O37 O 0.4868(8) 0.5446(9) -0.1537(5) 0.0107(4) Uani 1 1 d . . . . .
Si41 Si 0.1658(3) 0.5751(4) 0.36708(19) 0.00604(14) Uani 1 1 d . . . . .
Si42 Si 0.3722(3) 0.4649(4) 0.57080(19) 0.00698(14) Uani 1 1 d D . . . .
O41 O 0.1761(8) 0.3981(9) 0.3189(5) 0.0104(4) Uani 1 1 d . . . . .
O42 O 0.1858(8) 0.7194(9) 0.2947(5) 0.0086(4) Uani 1 1 d . . . . .
O43 O 0.0249(8) 0.5896(10) 0.4012(5) 0.0093(4) Uani 1 1 d . . . . .
O44 O 0.3028(7) 0.5982(9) 0.4777(5) 0.0097(4) Uani 1 1 d . . . . .
O45 O 0.2556(9) 0.4324(10) 0.6269(5) 0.0102(4) Uani 1 1 d . . . . .
O46 O 0.4147(8) 0.3095(9) 0.5190(5) 0.0096(4) Uani 1 1 d . . . . .
O47 O 0.5156(8) 0.5441(10) 0.6553(5) 0.0107(4) Uani 1 1 d D . . . .
H47 H 0.500(4) 0.544(6) 0.7156(16) 0.013 Uiso 1 1 d D U . . .
 
 
_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
Ca1 O11 2.315(8) . ?
Ca1 O36 2.315(8) 1_556 ?
Ca1 O35 2.340(8) 2_446 ?
Ca1 O13 2.360(9) 2_545 ?
Ca1 O21 2.524(6) 2_445 ?
Ca1 O33 2.779(7) 2_446 ?
Ca1 O14 2.786(8) . ?
Ca1 Si11 3.217(4) . ?
Ca1 Si32 3.335(4) 2_446 ?
Ca1 Si11 3.346(4) 2_545 ?
Ca1 Si32 3.435(4) 1_556 ?
Ca2 O22 2.322(9) . ?
Ca2 O46 2.328(8) . ?
Ca2 O45 2.340(9) 2_545 ?
Ca2 O23 2.378(8) 2_445 ?
Ca2 O12 2.573(7) 2_545 ?
Ca2 O43 2.746(6) 2_545 ?
Ca2 O24 2.756(8) . ?
Ca2 Si21 3.245(4) . ?
Ca2 Si21 3.326(4) 2_445 ?
Ca2 Si42 3.334(4) 2_545 ?
Ca2 Si42 3.432(4) . ?
Ca2 Sn1 3.480(3) 2_545 ?
Ca3 O31 2.344(8) . ?
Ca3 O16 2.349(8) 1_554 ?
Ca3 O15 2.373(8) 2_554 ?
Ca3 O33 2.377(9) 2_455 ?
Ca3 O41 2.590(6) 2 ?
Ca3 O34 2.731(8) . ?
Ca3 O13 2.752(7) 2_554 ?
Ca3 Si31 3.223(4) . ?
Ca3 Si12 3.331(4) 2_554 ?
Ca3 Si31 3.344(4) 2_455 ?
Ca3 Si12 3.437(4) 1_554 ?
Ca3 Sn4 3.486(3) 2 ?
Ca4 O26 2.321(8) . ?
Ca4 O42 2.356(8) . ?
Ca4 O25 2.358(9) 2_455 ?
Ca4 O43 2.358(8) 2 ?
Ca4 O32 2.615(6) 2_455 ?
Ca4 O23 2.718(7) 2_455 ?
Ca4 O44 2.722(8) . ?
Ca4 Si41 3.209(4) . ?
Ca4 Si22 3.313(4) 2_455 ?
Ca4 Si41 3.368(4) 2 ?
Ca4 Si22 3.433(4) . ?
Ca4 Sn3 3.481(3) 2_455 ?
Sn1 O11 1.986(7) . ?
Sn1 O26 2.007(6) 2_445 ?
Sn1 O45 2.036(9) . ?
Sn1 O21 2.074(8) 2_445 ?
Sn1 O47 2.099(8) 2_445 ?
Sn1 O23 2.111(8) 1_455 ?
Sn2 O22 1.976(7) . ?
Sn2 O16 2.018(6) 2_545 ?
Sn2 O35 2.053(8) 1_556 ?
Sn2 O12 2.070(8) 2_545 ?
Sn2 O37 2.096(8) 2_546 ?
Sn2 O13 2.125(8) 1_655 ?
Sn3 O31 1.978(7) . ?
Sn3 O46 2.011(6) 2 ?
Sn3 O25 2.025(9) . ?
Sn3 O41 2.069(8) 2 ?
Sn3 O27 2.106(8) 2 ?
Sn3 O43 2.130(8) 1_655 ?
Sn4 O42 1.991(7) . ?
Sn4 O36 2.011(6) 2_455 ?
Sn4 O15 2.013(8) 1_554 ?
Sn4 O32 2.069(8) 2_455 ?
Sn4 O17 2.073(8) 2_454 ?
Sn4 O33 2.108(8) 1_455 ?
Si11 O11 1.585(8) . ?
Si11 O12 1.622(8) . ?
Si11 O13 1.632(8) . ?
Si11 O14 1.658(6) . ?
Si12 O16 1.599(8) . ?
Si12 O14 1.612(7) . ?
Si12 O15 1.622(8) . ?
Si12 O17 1.629(7) . ?
O17 H17 0.865(14) . ?
Si21 O21 1.614(8) . ?
Si21 O22 1.629(8) . ?
Si21 O23 1.630(8) . ?
Si21 O24 1.636(7) . ?
Si22 O25 1.605(8) . ?
Si22 O27 1.624(8) . ?
Si22 O26 1.627(8) . ?
Si22 O24 1.648(7) . ?
Si31 O33 1.624(8) . ?
Si31 O31 1.625(8) . ?
Si31 O32 1.631(8) . ?
Si31 O34 1.644(6) . ?
Si32 O35 1.592(8) . ?
Si32 O37 1.629(7) . ?
Si32 O36 1.631(8) . ?
Si32 O34 1.672(7) . ?
Si41 O42 1.596(8) . ?
Si41 O43 1.621(8) . ?
Si41 O41 1.630(8) . ?
Si41 O44 1.662(7) . ?
Si42 O46 1.592(8) . ?
Si42 O45 1.600(8) . ?
Si42 O44 1.641(7) . ?
Si42 O47 1.645(8) . ?
O47 H47 0.866(14) . ?
 
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
O11 Ca1 O36 116.9(3) . 1_556 ?
O11 Ca1 O35 82.1(3) . 2_446 ?
O36 Ca1 O35 149.4(3) 1_556 2_446 ?
O11 Ca1 O13 144.8(3) . 2_545 ?
O36 Ca1 O13 97.6(3) 1_556 2_545 ?
O35 Ca1 O13 70.3(3) 2_446 2_545 ?
O11 Ca1 O21 69.9(3) . 2_445 ?
O36 Ca1 O21 125.9(3) 1_556 2_445 ?
O35 Ca1 O21 82.0(3) 2_446 2_445 ?
O13 Ca1 O21 84.5(2) 2_545 2_445 ?
O11 Ca1 O33 120.0(3) . 2_446 ?
O36 Ca1 O33 66.4(2) 1_556 2_446 ?
O35 Ca1 O33 83.4(2) 2_446 2_446 ?
O13 Ca1 O33 79.0(2) 2_545 2_446 ?
O21 Ca1 O33 160.9(3) 2_445 2_446 ?
O11 Ca1 O14 58.6(2) . . ?
O36 Ca1 O14 69.3(2) 1_556 . ?
O35 Ca1 O14 106.8(3) 2_446 . ?
O13 Ca1 O14 150.0(2) 2_545 . ?
O21 Ca1 O14 125.2(2) 2_445 . ?
O33 Ca1 O14 71.1(2) 2_446 . ?
O11 Ca1 Si11 27.6(2) . . ?
O36 Ca1 Si11 93.9(2) 1_556 . ?
O35 Ca1 Si11 95.3(2) 2_446 . ?
O13 Ca1 Si11 165.6(2) 2_545 . ?
O21 Ca1 Si11 95.69(19) 2_445 . ?
O33 Ca1 Si11 97.90(18) 2_446 . ?
O14 Ca1 Si11 31.02(13) . . ?
O11 Ca1 Si32 69.5(2) . 2_446 ?
O36 Ca1 Si32 135.36(18) 1_556 2_446 ?
O35 Ca1 Si32 25.71(19) 2_446 2_446 ?
O13 Ca1 Si32 91.6(2) 2_545 2_446 ?
O21 Ca1 Si32 98.3(2) 2_445 2_446 ?
O33 Ca1 Si32 72.79(18) 2_446 2_446 ?
O14 Ca1 Si32 81.14(18) . 2_446 ?
Si11 Ca1 Si32 74.07(9) . 2_446 ?
O11 Ca1 Si11 147.8(2) . 2_545 ?
O36 Ca1 Si11 80.9(2) 1_556 2_545 ?
O35 Ca1 Si11 95.2(2) 2_446 2_545 ?
O13 Ca1 Si11 26.8(2) 2_545 2_545 ?
O21 Ca1 Si11 77.92(19) 2_445 2_545 ?
O33 Ca1 Si11 91.22(18) 2_446 2_545 ?
O14 Ca1 Si11 149.44(18) . 2_545 ?
Si11 Ca1 Si11 166.76(13) . 2_545 ?
Si32 Ca1 Si11 118.07(10) 2_446 2_545 ?
O11 Ca1 Si32 99.7(2) . 1_556 ?
O36 Ca1 Si32 24.28(17) 1_556 1_556 ?
O35 Ca1 Si32 172.74(19) 2_446 1_556 ?
O13 Ca1 Si32 110.4(2) 2_545 1_556 ?
O21 Ca1 Si32 105.2(2) 2_445 1_556 ?
O33 Ca1 Si32 89.62(18) 2_446 1_556 ?
O14 Ca1 Si32 68.77(18) . 1_556 ?
Si11 Ca1 Si32 83.52(9) . 1_556 ?
Si32 Ca1 Si32 148.89(12) 2_446 1_556 ?
Si11 Ca1 Si32 86.97(9) 2_545 1_556 ?
O22 Ca2 O46 116.3(3) . . ?
O22 Ca2 O45 81.5(3) . 2_545 ?
O46 Ca2 O45 151.1(3) . 2_545 ?
O22 Ca2 O23 143.1(3) . 2_445 ?
O46 Ca2 O23 99.6(3) . 2_445 ?
O45 Ca2 O23 70.0(3) 2_545 2_445 ?
O22 Ca2 O12 68.3(2) . 2_545 ?
O46 Ca2 O12 125.3(3) . 2_545 ?
O45 Ca2 O12 81.6(2) 2_545 2_545 ?
O23 Ca2 O12 84.4(2) 2_445 2_545 ?
O22 Ca2 O43 121.0(3) . 2_545 ?
O46 Ca2 O43 68.1(2) . 2_545 ?
O45 Ca2 O43 83.3(2) 2_545 2_545 ?
O23 Ca2 O43 79.2(2) 2_445 2_545 ?
O12 Ca2 O43 160.7(3) 2_545 2_545 ?
O22 Ca2 O24 58.5(2) . . ?
O46 Ca2 O24 69.2(2) . . ?
O45 Ca2 O24 107.0(3) 2_545 . ?
O23 Ca2 O24 151.9(2) 2_445 . ?
O12 Ca2 O24 123.4(2) 2_545 . ?
O43 Ca2 O24 72.7(2) 2_545 . ?
O22 Ca2 Si21 28.29(19) . . ?
O46 Ca2 Si21 93.0(2) . . ?
O45 Ca2 Si21 95.3(2) 2_545 . ?
O23 Ca2 Si21 165.3(2) 2_445 . ?
O12 Ca2 Si21 94.61(19) 2_545 . ?
O43 Ca2 Si21 98.66(18) 2_545 . ?
O24 Ca2 Si21 30.25(14) . . ?
O22 Ca2 Si21 146.49(19) . 2_445 ?
O46 Ca2 Si21 81.7(2) . 2_445 ?
O45 Ca2 Si21 95.5(2) 2_545 2_445 ?
O23 Ca2 Si21 27.26(19) 2_445 2_445 ?
O12 Ca2 Si21 78.22(19) 2_545 2_445 ?
O43 Ca2 Si21 91.42(18) 2_545 2_445 ?
O24 Ca2 Si21 150.34(17) . 2_445 ?
Si21 Ca2 Si21 165.99(13) . 2_445 ?
O22 Ca2 Si42 69.5(2) . 2_545 ?
O46 Ca2 Si42 135.88(18) . 2_545 ?
O45 Ca2 Si42 26.0(2) 2_545 2_545 ?
O23 Ca2 Si42 91.4(2) 2_445 2_545 ?
O12 Ca2 Si42 98.13(19) 2_545 2_545 ?
O43 Ca2 Si42 72.41(17) 2_545 2_545 ?
O24 Ca2 Si42 81.16(17) . 2_545 ?
Si21 Ca2 Si42 74.18(9) . 2_545 ?
Si21 Ca2 Si42 118.47(10) 2_445 2_545 ?
O22 Ca2 Si42 99.9(2) . . ?
O46 Ca2 Si42 23.41(18) . . ?
O45 Ca2 Si42 173.54(19) 2_545 . ?
O23 Ca2 Si42 111.1(2) 2_445 . ?
O12 Ca2 Si42 104.79(19) 2_545 . ?
O43 Ca2 Si42 90.62(17) 2_545 . ?
O24 Ca2 Si42 68.89(17) . . ?
Si21 Ca2 Si42 83.32(9) . . ?
Si21 Ca2 Si42 86.88(9) 2_445 . ?
Si42 Ca2 Si42 149.00(13) 2_545 . ?
O22 Ca2 Sn1 109.9(2) . 2_545 ?
O46 Ca2 Sn1 133.7(2) . 2_545 ?
O45 Ca2 Sn1 34.4(2) 2_545 2_545 ?
O23 Ca2 Sn1 36.47(19) 2_445 2_545 ?
O12 Ca2 Sn1 75.62(19) 2_545 2_545 ?
O43 Ca2 Sn1 85.17(18) 2_545 2_545 ?
O24 Ca2 Sn1 138.65(18) . 2_545 ?
Si21 Ca2 Sn1 129.17(9) . 2_545 ?
Si21 Ca2 Sn1 61.11(7) 2_445 2_545 ?
Si42 Ca2 Sn1 58.69(7) 2_545 2_545 ?
Si42 Ca2 Sn1 147.52(10) . 2_545 ?
O31 Ca3 O16 117.6(3) . 1_554 ?
O31 Ca3 O15 81.4(3) . 2_554 ?
O16 Ca3 O15 151.0(3) 1_554 2_554 ?
O31 Ca3 O33 142.6(3) . 2_455 ?
O16 Ca3 O33 98.6(3) 1_554 2_455 ?
O15 Ca3 O33 69.5(3) 2_554 2_455 ?
O31 Ca3 O41 67.7(2) . 2 ?
O16 Ca3 O41 125.1(3) 1_554 2 ?
O15 Ca3 O41 81.2(2) 2_554 2 ?
O33 Ca3 O41 84.6(2) 2_455 2 ?
O31 Ca3 O34 59.4(2) . . ?
O16 Ca3 O34 70.0(2) 1_554 . ?
O15 Ca3 O34 107.5(3) 2_554 . ?
O33 Ca3 O34 151.4(2) 2_455 . ?
O41 Ca3 O34 123.6(2) 2 . ?
O31 Ca3 O13 121.5(3) . 2_554 ?
O16 Ca3 O13 67.5(2) 1_554 2_554 ?
O15 Ca3 O13 84.1(2) 2_554 2_554 ?
O33 Ca3 O13 79.3(2) 2_455 2_554 ?
O41 Ca3 O13 161.2(3) 2 2_554 ?
O34 Ca3 O13 72.1(2) . 2_554 ?
O31 Ca3 Si31 28.8(2) . . ?
O16 Ca3 Si31 93.8(2) 1_554 . ?
O15 Ca3 Si31 96.0(2) 2_554 . ?
O33 Ca3 Si31 165.5(2) 2_455 . ?
O41 Ca3 Si31 94.38(18) 2 . ?
O34 Ca3 Si31 30.66(13) . . ?
O13 Ca3 Si31 98.77(19) 2_554 . ?
O31 Ca3 Si12 69.0(2) . 2_554 ?
O16 Ca3 Si12 136.14(18) 1_554 2_554 ?
O15 Ca3 Si12 26.90(19) 2_554 2_554 ?
O33 Ca3 Si12 91.8(2) 2_455 2_554 ?
O41 Ca3 Si12 98.09(19) 2 2_554 ?
O34 Ca3 Si12 80.71(18) . 2_554 ?
O13 Ca3 Si12 72.95(17) 2_554 2_554 ?
Si31 Ca3 Si12 73.94(9) . 2_554 ?
O31 Ca3 Si31 145.9(2) . 2_455 ?
O16 Ca3 Si31 81.34(19) 1_554 2_455 ?
O15 Ca3 Si31 94.3(2) 2_554 2_455 ?
O33 Ca3 Si31 26.8(2) 2_455 2_455 ?
O41 Ca3 Si31 78.21(18) 2 2_455 ?
O34 Ca3 Si31 150.58(18) . 2_455 ?
O13 Ca3 Si31 91.34(18) 2_554 2_455 ?
Si31 Ca3 Si31 166.21(13) . 2_455 ?
Si12 Ca3 Si31 118.32(10) 2_554 2_455 ?
O31 Ca3 Si12 100.5(2) . 1_554 ?
O16 Ca3 Si12 23.78(17) 1_554 1_554 ?
O15 Ca3 Si12 174.11(19) 2_554 1_554 ?
O33 Ca3 Si12 110.9(2) 2_455 1_554 ?
O41 Ca3 Si12 104.66(19) 2 1_554 ?
O34 Ca3 Si12 69.21(18) . 1_554 ?
O13 Ca3 Si12 90.23(18) 2_554 1_554 ?
Si31 Ca3 Si12 83.45(9) . 1_554 ?
Si12 Ca3 Si12 148.98(13) 2_554 1_554 ?
Si31 Ca3 Si12 87.18(9) 2_455 1_554 ?
O31 Ca3 Sn4 109.7(2) . 2 ?
O16 Ca3 Sn4 132.5(2) 1_554 2 ?
O15 Ca3 Sn4 33.9(2) 2_554 2 ?
O33 Ca3 Sn4 36.3(2) 2_455 2 ?
O41 Ca3 Sn4 76.10(19) 2 2 ?
O34 Ca3 Sn4 138.34(19) . 2 ?
O13 Ca3 Sn4 85.14(18) 2_554 2 ?
Si31 Ca3 Sn4 129.47(10) . 2 ?
Si12 Ca3 Sn4 59.08(7) 2_554 2 ?
Si31 Ca3 Sn4 60.44(7) 2_455 2 ?
Si12 Ca3 Sn4 147.08(9) 1_554 2 ?
O26 Ca4 O42 118.0(3) . . ?
O26 Ca4 O25 151.7(3) . 2_455 ?
O42 Ca4 O25 81.6(3) . 2_455 ?
O26 Ca4 O43 97.4(3) . 2 ?
O42 Ca4 O43 142.9(3) . 2 ?
O25 Ca4 O43 70.4(3) 2_455 2 ?
O26 Ca4 O32 124.4(2) . 2_455 ?
O42 Ca4 O32 67.6(2) . 2_455 ?
O25 Ca4 O32 80.7(2) 2_455 2_455 ?
O43 Ca4 O32 83.8(2) 2 2_455 ?
O26 Ca4 O23 67.1(2) . 2_455 ?
O42 Ca4 O23 122.3(2) . 2_455 ?
O25 Ca4 O23 85.3(2) 2_455 2_455 ?
O43 Ca4 O23 80.1(2) 2 2_455 ?
O32 Ca4 O23 161.5(3) 2_455 2_455 ?
O26 Ca4 O44 70.6(2) . . ?
O42 Ca4 O44 59.5(2) . . ?
O25 Ca4 O44 108.2(3) 2_455 . ?
O43 Ca4 O44 152.4(2) 2 . ?
O32 Ca4 O44 123.7(2) 2_455 . ?
O23 Ca4 O44 72.3(2) 2_455 . ?
O26 Ca4 Si41 94.9(2) . . ?
O42 Ca4 Si41 28.39(19) . . ?
O25 Ca4 Si41 96.0(2) 2_455 . ?
O43 Ca4 Si41 166.4(2) 2 . ?
O32 Ca4 Si41 94.00(19) 2_455 . ?
O23 Ca4 Si41 99.49(18) 2_455 . ?
O44 Ca4 Si41 31.19(14) . . ?
O26 Ca4 Si22 137.36(18) . 2_455 ?
O42 Ca4 Si22 69.6(2) . 2_455 ?
O25 Ca4 Si22 26.7(2) 2_455 2_455 ?
O43 Ca4 Si22 92.5(2) 2 2_455 ?
O32 Ca4 Si22 97.77(19) 2_455 2_455 ?
O23 Ca4 Si22 74.00(17) 2_455 2_455 ?
O44 Ca4 Si22 81.69(18) . 2_455 ?
Si41 Ca4 Si22 74.44(9) . 2_455 ?
O26 Ca4 Si41 80.8(2) . 2 ?
O42 Ca4 Si41 144.67(19) . 2 ?
O25 Ca4 Si41 94.3(2) 2_455 2 ?
O43 Ca4 Si41 26.01(19) 2 2 ?
O32 Ca4 Si41 77.08(19) 2_455 2 ?
O23 Ca4 Si41 92.03(18) 2_455 2 ?
O44 Ca4 Si41 150.94(17) . 2 ?
Si41 Ca4 Si41 165.14(13) . 2 ?
Si22 Ca4 Si41 118.16(10) 2_455 2 ?
O26 Ca4 Si22 24.29(18) . . ?
O42 Ca4 Si22 100.0(2) . . ?
O25 Ca4 Si22 175.49(19) 2_455 . ?
O43 Ca4 Si22 109.8(2) 2 . ?
O32 Ca4 Si22 103.83(19) 2_455 . ?
O23 Ca4 Si22 90.26(17) 2_455 . ?
O44 Ca4 Si22 69.37(17) . . ?
Si41 Ca4 Si22 83.76(9) . . ?
Si22 Ca4 Si22 150.24(13) 2_455 . ?
Si41 Ca4 Si22 86.84(9) 2 . ?
O26 Ca4 Sn3 131.9(2) . 2_455 ?
O42 Ca4 Sn3 110.0(2) . 2_455 ?
O25 Ca4 Sn3 34.2(2) 2_455 2_455 ?
O43 Ca4 Sn3 36.83(19) 2 2_455 ?
O32 Ca4 Sn3 75.43(19) 2_455 2_455 ?
O23 Ca4 Sn3 86.19(18) 2_455 2_455 ?
O44 Ca4 Sn3 139.43(18) . 2_455 ?
Si41 Ca4 Sn3 129.65(9) . 2_455 ?
Si22 Ca4 Sn3 59.10(7) 2_455 2_455 ?
Si41 Ca4 Sn3 60.09(7) 2 2_455 ?
Si22 Ca4 Sn3 146.53(10) . 2_455 ?
O11 Sn1 O26 176.1(4) . 2_445 ?
O11 Sn1 O45 90.8(3) . . ?
O26 Sn1 O45 91.4(3) 2_445 . ?
O11 Sn1 O21 86.3(3) . 2_445 ?
O26 Sn1 O21 96.8(3) 2_445 2_445 ?
O45 Sn1 O21 91.8(3) . 2_445 ?
O11 Sn1 O47 89.2(3) . 2_445 ?
O26 Sn1 O47 88.4(3) 2_445 2_445 ?
O45 Sn1 O47 174.4(3) . 2_445 ?
O21 Sn1 O47 93.9(3) 2_445 2_445 ?
O11 Sn1 O23 91.2(3) . 1_455 ?
O26 Sn1 O23 85.9(3) 2_445 1_455 ?
O45 Sn1 O23 81.5(3) . 1_455 ?
O21 Sn1 O23 172.8(3) 2_445 1_455 ?
O47 Sn1 O23 92.9(3) 2_445 1_455 ?
O11 Sn1 Ca1 39.9(2) . . ?
O26 Sn1 Ca1 143.3(2) 2_445 . ?
O45 Sn1 Ca1 90.6(2) . . ?
O21 Sn1 Ca1 46.46(18) 2_445 . ?
O47 Sn1 Ca1 92.95(18) 2_445 . ?
O23 Sn1 Ca1 130.6(2) 1_455 . ?
O11 Sn1 Ca2 84.2(2) . 2_455 ?
O26 Sn1 Ca2 95.4(2) 2_445 2_455 ?
O45 Sn1 Ca2 40.5(2) . 2_455 ?
O21 Sn1 Ca2 130.9(2) 2_445 2_455 ?
O47 Sn1 Ca2 134.0(2) 2_445 2_455 ?
O23 Sn1 Ca2 42.0(2) 1_455 2_455 ?
Ca1 Sn1 Ca2 109.43(7) . 2_455 ?
O11 Sn1 Ca4 140.2(2) . 2_445 ?
O26 Sn1 Ca4 36.9(2) 2_445 2_445 ?
O45 Sn1 Ca4 85.3(2) . 2_445 ?
O21 Sn1 Ca4 133.32(19) 2_445 2_445 ?
O47 Sn1 Ca4 91.19(18) 2_445 2_445 ?
O23 Sn1 Ca4 48.97(18) 1_455 2_445 ?
Ca1 Sn1 Ca4 175.86(8) . 2_445 ?
Ca2 Sn1 Ca4 67.40(5) 2_455 2_445 ?
O22 Sn2 O16 177.3(3) . 2_545 ?
O22 Sn2 O35 90.7(3) . 1_556 ?
O16 Sn2 O35 91.7(3) 2_545 1_556 ?
O22 Sn2 O12 85.8(3) . 2_545 ?
O16 Sn2 O12 95.4(3) 2_545 2_545 ?
O35 Sn2 O12 91.0(3) 1_556 2_545 ?
O22 Sn2 O37 88.7(3) . 2_546 ?
O16 Sn2 O37 88.8(3) 2_545 2_546 ?
O35 Sn2 O37 174.7(3) 1_556 2_546 ?
O12 Sn2 O37 94.2(3) 2_545 2_546 ?
O22 Sn2 O13 92.1(3) . 1_655 ?
O16 Sn2 O13 87.0(3) 2_545 1_655 ?
O35 Sn2 O13 80.8(3) 1_556 1_655 ?
O12 Sn2 O13 171.5(4) 2_545 1_655 ?
O37 Sn2 O13 94.0(3) 2_546 1_655 ?
O22 Sn2 Ca1 84.4(2) . 2 ?
O16 Sn2 Ca1 96.6(2) 2_545 2 ?
O35 Sn2 Ca1 40.4(2) 1_556 2 ?
O12 Sn2 Ca1 130.1(2) 2_545 2 ?
O37 Sn2 Ca1 134.3(2) 2_546 2 ?
O13 Sn2 Ca1 41.5(2) 1_655 2 ?
O22 Sn2 Ca2 39.0(2) . . ?
O16 Sn2 Ca2 142.3(2) 2_545 . ?
O35 Sn2 Ca2 90.3(2) 1_556 . ?
O12 Sn2 Ca2 46.88(18) 2_545 . ?
O37 Sn2 Ca2 92.59(19) 2_546 . ?
O13 Sn2 Ca2 130.41(19) 1_655 . ?
Ca1 Sn2 Ca2 108.80(6) 2 . ?
O22 Sn2 Ca3 141.7(2) . 2_546 ?
O16 Sn2 Ca3 37.5(2) 2_545 2_546 ?
O35 Sn2 Ca3 85.1(2) 1_556 2_546 ?
O12 Sn2 Ca3 132.24(19) 2_545 2_546 ?
O37 Sn2 Ca3 92.10(18) 2_546 2_546 ?
O13 Sn2 Ca3 49.57(18) 1_655 2_546 ?
Ca1 Sn2 Ca3 67.98(5) 2 2_546 ?
Ca2 Sn2 Ca3 175.29(8) . 2_546 ?
O31 Sn3 O46 175.7(4) . 2 ?
O31 Sn3 O25 91.0(3) . . ?
O46 Sn3 O25 93.0(3) 2 . ?
O31 Sn3 O41 85.8(3) . 2 ?
O46 Sn3 O41 95.8(3) 2 2 ?
O25 Sn3 O41 90.1(3) . 2 ?
O31 Sn3 O27 87.6(3) . 2 ?
O46 Sn3 O27 88.3(3) 2 2 ?
O25 Sn3 O27 176.0(3) . 2 ?
O41 Sn3 O27 93.6(3) 2 2 ?
O31 Sn3 O43 91.6(3) . 1_655 ?
O46 Sn3 O43 87.3(3) 2 1_655 ?
O25 Sn3 O43 81.7(3) . 1_655 ?
O41 Sn3 O43 171.4(3) 2 1_655 ?
O27 Sn3 O43 94.5(3) 2 1_655 ?
O31 Sn3 Ca4 85.6(2) . 2_545 ?
O46 Sn3 Ca4 96.3(2) 2 2_545 ?
O25 Sn3 Ca4 40.9(2) . 2_545 ?
O41 Sn3 Ca4 129.9(2) 2 2_545 ?
O27 Sn3 Ca4 135.1(2) 2 2_545 ?
O43 Sn3 Ca4 41.6(2) 1_655 2_545 ?
O31 Sn3 Ca3 39.0(2) . . ?
O46 Sn3 Ca3 142.6(2) 2 . ?
O25 Sn3 Ca3 89.3(2) . . ?
O41 Sn3 Ca3 46.81(18) 2 . ?
O27 Sn3 Ca3 92.06(18) 2 . ?
O43 Sn3 Ca3 129.84(19) 1_655 . ?
Ca4 Sn3 Ca3 109.20(6) 2_545 . ?
O31 Sn3 Ca2 141.5(2) . 2 ?
O46 Sn3 Ca2 37.4(2) 2 2 ?
O25 Sn3 Ca2 86.1(2) . 2 ?
O41 Sn3 Ca2 132.52(19) 2 2 ?
O27 Sn3 Ca2 92.53(18) 2 2 ?
O43 Sn3 Ca2 49.96(17) 1_655 2 ?
Ca4 Sn3 Ca2 67.49(5) 2_545 2 ?
Ca3 Sn3 Ca2 175.39(8) . 2 ?
O42 Sn4 O36 176.1(4) . 2_455 ?
O42 Sn4 O15 90.2(3) . 1_554 ?
O36 Sn4 O15 91.8(3) 2_455 1_554 ?
O42 Sn4 O32 86.2(3) . 2_455 ?
O36 Sn4 O32 97.1(3) 2_455 2_455 ?
O15 Sn4 O32 90.0(3) 1_554 2_455 ?
O42 Sn4 O17 88.9(3) . 2_454 ?
O36 Sn4 O17 88.9(3) 2_455 2_454 ?
O15 Sn4 O17 176.1(3) 1_554 2_454 ?
O32 Sn4 O17 93.7(3) 2_455 2_454 ?
O42 Sn4 O33 90.7(3) . 1_455 ?
O36 Sn4 O33 86.3(3) 2_455 1_455 ?
O15 Sn4 O33 82.1(3) 1_554 1_455 ?
O32 Sn4 O33 171.5(3) 2_455 1_455 ?
O17 Sn4 O33 94.1(3) 2_454 1_455 ?
O42 Sn4 Ca3 84.0(2) . 2_445 ?
O36 Sn4 Ca3 95.3(2) 2_455 2_445 ?
O15 Sn4 Ca3 41.1(2) 1_554 2_445 ?
O32 Sn4 Ca3 129.9(2) 2_455 2_445 ?
O17 Sn4 Ca3 135.0(2) 2_454 2_445 ?
O33 Sn4 Ca3 41.8(2) 1_455 2_445 ?
O42 Sn4 Ca4 39.1(2) . . ?
O36 Sn4 Ca4 144.2(2) 2_455 . ?
O15 Sn4 Ca4 89.3(2) 1_554 . ?
O32 Sn4 Ca4 47.12(18) 2_455 . ?
O17 Sn4 Ca4 92.39(19) 2_454 . ?
O33 Sn4 Ca4 129.17(19) 1_455 . ?
Ca3 Sn4 Ca4 108.46(6) 2_445 . ?
O42 Sn4 Ca1 140.8(2) . 2_454 ?
O36 Sn4 Ca1 36.2(2) 2_455 2_454 ?
O15 Sn4 Ca1 86.1(2) 1_554 2_454 ?
O32 Sn4 Ca1 132.75(18) 2_455 2_454 ?
O17 Sn4 Ca1 92.18(18) 2_454 2_454 ?
O33 Sn4 Ca1 50.13(18) 1_455 2_454 ?
Ca3 Sn4 Ca1 67.91(5) 2_445 2_454 ?
Ca4 Sn4 Ca1 175.42(7) . 2_454 ?
O11 Si11 O12 114.0(4) . . ?
O11 Si11 O13 113.5(4) . . ?
O12 Si11 O13 110.7(5) . . ?
O11 Si11 O14 102.5(4) . . ?
O12 Si11 O14 108.4(4) . . ?
O13 Si11 O14 107.1(3) . . ?
O11 Si11 Ca1 42.6(3) . . ?
O12 Si11 Ca1 122.7(3) . . ?
O13 Si11 Ca1 126.5(3) . . ?
O14 Si11 Ca1 60.0(3) . . ?
O11 Si11 Ca1 137.7(3) . 2_455 ?
O12 Si11 Ca1 70.4(3) . 2_455 ?
O13 Si11 Ca1 40.6(3) . 2_455 ?
O14 Si11 Ca1 116.2(3) . 2_455 ?
Ca1 Si11 Ca1 166.76(13) . 2_455 ?
O11 Si11 Ca3 121.2(3) . 2_446 ?
O12 Si11 Ca3 124.8(3) . 2_446 ?
O13 Si11 Ca3 46.1(2) . 2_446 ?
O14 Si11 Ca3 60.9(3) . 2_446 ?
Ca1 Si11 Ca3 99.13(9) . 2_446 ?
Ca1 Si11 Ca3 69.28(7) 2_455 2_446 ?
O16 Si12 O14 108.5(4) . . ?
O16 Si12 O15 111.1(4) . . ?
O14 Si12 O15 106.8(4) . . ?
O16 Si12 O17 109.9(4) . . ?
O14 Si12 O17 108.4(4) . . ?
O15 Si12 O17 112.0(4) . . ?
O16 Si12 Ca3 141.6(3) . 2_446 ?
O14 Si12 Ca3 70.0(3) . 2_446 ?
O15 Si12 Ca3 41.5(3) . 2_446 ?
O17 Si12 Ca3 106.6(3) . 2_446 ?
O16 Si12 Ca3 36.3(3) . 1_556 ?
O14 Si12 Ca3 138.5(3) . 1_556 ?
O15 Si12 Ca3 107.7(3) . 1_556 ?
O17 Si12 Ca3 78.8(3) . 1_556 ?
Ca3 Si12 Ca3 148.98(13) 2_446 1_556 ?
Si11 O11 Sn1 136.7(5) . . ?
Si11 O11 Ca1 109.7(4) . . ?
Sn1 O11 Ca1 106.7(3) . . ?
Si11 O12 Sn2 123.2(4) . 2_455 ?
Si11 O12 Ca2 122.3(4) . 2_455 ?
Sn2 O12 Ca2 97.2(3) 2_455 2_455 ?
Si11 O13 Sn2 132.7(4) . 1_455 ?
Si11 O13 Ca1 112.6(4) . 2_455 ?
Sn2 O13 Ca1 101.9(3) 1_455 2_455 ?
Si11 O13 Ca3 108.6(3) . 2_446 ?
Sn2 O13 Ca3 94.4(3) 1_455 2_446 ?
Ca1 O13 Ca3 101.5(3) 2_455 2_446 ?
Si12 O14 Si11 129.7(5) . . ?
Si12 O14 Ca1 136.3(4) . . ?
Si11 O14 Ca1 89.0(3) . . ?
Si12 O15 Sn4 135.2(5) . 1_556 ?
Si12 O15 Ca3 111.6(4) . 2_446 ?
Sn4 O15 Ca3 105.0(3) 1_556 2_446 ?
Si12 O16 Sn2 126.5(4) . 2_455 ?
Si12 O16 Ca3 119.9(4) . 1_556 ?
Sn2 O16 Ca3 111.1(3) 2_455 1_556 ?
Si12 O17 Sn4 132.6(4) . 2_546 ?
Si12 O17 H17 104(2) . . ?
Sn4 O17 H17 107(3) 2_546 . ?
O21 Si21 O22 113.2(4) . . ?
O21 Si21 O23 112.4(5) . . ?
O22 Si21 O23 111.8(4) . . ?
O21 Si21 O24 110.2(4) . . ?
O22 Si21 O24 100.5(4) . . ?
O23 Si21 O24 108.0(4) . . ?
O21 Si21 Ca2 122.7(3) . . ?
O22 Si21 Ca2 42.5(3) . . ?
O23 Si21 Ca2 124.7(3) . . ?
O24 Si21 Ca2 58.1(3) . . ?
O21 Si21 Ca2 71.1(3) . 2 ?
O22 Si21 Ca2 138.1(3) . 2 ?
O23 Si21 Ca2 41.9(3) . 2 ?
O24 Si21 Ca2 117.4(3) . 2 ?
Ca2 Si21 Ca2 165.99(13) . 2 ?
O21 Si21 Ca4 126.4(3) . 2_545 ?
O22 Si21 Ca4 120.4(3) . 2_545 ?
O23 Si21 Ca4 46.2(2) . 2_545 ?
O24 Si21 Ca4 61.8(3) . 2_545 ?
Ca2 Si21 Ca4 98.36(9) . 2_545 ?
Ca2 Si21 Ca4 69.14(7) 2 2_545 ?
O25 Si22 O27 110.8(4) . . ?
O25 Si22 O26 111.7(4) . . ?
O27 Si22 O26 110.6(4) . . ?
O25 Si22 O24 106.9(4) . . ?
O27 Si22 O24 108.7(4) . . ?
O26 Si22 O24 108.0(4) . . ?
O25 Si22 Ca4 41.3(3) . 2_545 ?
O27 Si22 Ca4 106.0(3) . 2_545 ?
O26 Si22 Ca4 141.5(3) . 2_545 ?
O24 Si22 Ca4 69.9(3) . 2_545 ?
O25 Si22 Ca4 109.1(3) . . ?
O27 Si22 Ca4 79.3(3) . . ?
O26 Si22 Ca4 35.9(3) . . ?
O24 Si22 Ca4 137.2(3) . . ?
Ca4 Si22 Ca4 150.24(13) 2_545 . ?
Si21 O21 Sn1 122.2(4) . 2 ?
Si21 O21 Ca1 124.3(4) . 2 ?
Sn1 O21 Ca1 97.0(3) 2 2 ?
Si21 O22 Sn2 135.3(5) . . ?
Si21 O22 Ca2 109.2(4) . . ?
Sn2 O22 Ca2 108.7(3) . . ?
Si21 O23 Sn1 135.1(4) . 1_655 ?
Si21 O23 Ca2 110.8(4) . 2 ?
Sn1 O23 Ca2 101.5(3) 1_655 2 ?
Si21 O23 Ca4 108.1(3) . 2_545 ?
Sn1 O23 Ca4 95.2(3) 1_655 2_545 ?
Ca2 O23 Ca4 100.5(2) 2 2_545 ?
Si21 O24 Si22 128.2(5) . . ?
Si21 O24 Ca2 91.7(3) . . ?
Si22 O24 Ca2 135.8(4) . . ?
Si22 O25 Sn3 134.7(5) . . ?
Si22 O25 Ca4 112.0(4) . 2_545 ?
Sn3 O25 Ca4 104.9(4) . 2_545 ?
Si22 O26 Sn1 125.6(4) . 2 ?
Si22 O26 Ca4 119.8(4) . . ?
Sn1 O26 Ca4 111.8(3) 2 . ?
Si22 O27 Sn3 131.5(4) . 2_445 ?
O33 Si31 O31 112.0(4) . . ?
O33 Si31 O32 111.7(5) . . ?
O31 Si31 O32 113.9(4) . . ?
O33 Si31 O34 107.3(4) . . ?
O31 Si31 O34 101.8(4) . . ?
O32 Si31 O34 109.4(4) . . ?
O33 Si31 Ca3 125.7(3) . . ?
O31 Si31 Ca3 44.0(3) . . ?
O32 Si31 Ca3 122.5(3) . . ?
O34 Si31 Ca3 57.9(3) . . ?
O33 Si31 Ca3 41.2(3) . 2_545 ?
O31 Si31 Ca3 137.0(3) . 2_545 ?
O32 Si31 Ca3 70.9(3) . 2_545 ?
O34 Si31 Ca3 117.2(3) . 2_545 ?
Ca3 Si31 Ca3 166.21(13) . 2_545 ?
O35 Si32 O37 111.0(4) . . ?
O35 Si32 O36 112.8(4) . . ?
O37 Si32 O36 109.9(4) . . ?
O35 Si32 O34 105.6(4) . . ?
O37 Si32 O34 107.9(4) . . ?
O36 Si32 O34 109.5(4) . . ?
O35 Si32 Ca1 39.6(3) . 2_554 ?
O37 Si32 Ca1 105.3(3) . 2_554 ?
O36 Si32 Ca1 142.5(3) . 2_554 ?
O34 Si32 Ca1 70.4(3) . 2_554 ?
O35 Si32 Ca1 109.6(3) . 1_554 ?
O37 Si32 Ca1 79.1(3) . 1_554 ?
O36 Si32 Ca1 35.7(3) . 1_554 ?
O34 Si32 Ca1 138.6(3) . 1_554 ?
Ca1 Si32 Ca1 148.89(12) 2_554 1_554 ?
Si31 O31 Sn3 136.1(5) . . ?
Si31 O31 Ca3 107.2(4) . . ?
Sn3 O31 Ca3 108.8(3) . . ?
Si31 O32 Sn4 122.9(4) . 2_545 ?
Si31 O32 Ca4 122.4(4) . 2_545 ?
Sn4 O32 Ca4 97.5(3) 2_545 2_545 ?
Si31 O33 Sn4 133.9(5) . 1_655 ?
Si31 O33 Ca3 112.0(4) . 2_545 ?
Sn4 O33 Ca3 101.9(3) 1_655 2_545 ?
Si31 O33 Ca1 108.7(3) . 2_554 ?
Sn4 O33 Ca1 94.3(3) 1_655 2_554 ?
Ca3 O33 Ca1 100.3(3) 2_545 2_554 ?
Si31 O34 Si32 127.3(5) . . ?
Si31 O34 Ca3 91.4(3) . . ?
Si32 O34 Ca3 136.1(4) . . ?
Si32 O35 Sn2 133.5(5) . 1_554 ?
Si32 O35 Ca1 114.7(4) . 2_554 ?
Sn2 O35 Ca1 104.9(3) 1_554 2_554 ?
Si32 O36 Sn4 124.4(4) . 2_545 ?
Si32 O36 Ca1 120.0(4) . 1_554 ?
Sn4 O36 Ca1 113.0(3) 2_545 1_554 ?
Si32 O37 Sn2 132.0(4) . 2_454 ?
O42 Si41 O43 113.9(4) . . ?
O42 Si41 O41 114.4(4) . . ?
O43 Si41 O41 110.5(4) . . ?
O42 Si41 O44 102.5(4) . . ?
O43 Si41 O44 106.5(3) . . ?
O41 Si41 O44 108.3(4) . . ?
O42 Si41 Ca4 44.6(3) . . ?
O43 Si41 Ca4 126.5(3) . . ?
O41 Si41 Ca4 123.0(3) . . ?
O44 Si41 Ca4 58.0(3) . . ?
O42 Si41 Ca4 137.7(3) . 2_445 ?
O43 Si41 Ca4 39.6(3) . 2_445 ?
O41 Si41 Ca4 71.1(3) . 2_445 ?
O44 Si41 Ca4 115.8(3) . 2_445 ?
Ca4 Si41 Ca4 165.14(13) . 2_445 ?
O42 Si41 Ca2 121.4(3) . 2_455 ?
O43 Si41 Ca2 45.5(2) . 2_455 ?
O41 Si41 Ca2 124.2(3) . 2_455 ?
O44 Si41 Ca2 61.0(2) . 2_455 ?
Ca4 Si41 Ca2 98.05(9) . 2_455 ?
Ca4 Si41 Ca2 68.12(7) 2_445 2_455 ?
O46 Si42 O45 113.7(5) . . ?
O46 Si42 O44 109.5(4) . . ?
O45 Si42 O44 105.9(4) . . ?
O46 Si42 O47 109.2(4) . . ?
O45 Si42 O47 110.8(4) . . ?
O44 Si42 O47 107.5(4) . . ?
O46 Si42 Ca2 143.0(3) . 2_455 ?
O45 Si42 Ca2 39.8(3) . 2_455 ?
O44 Si42 Ca2 70.0(3) . 2_455 ?
O47 Si42 Ca2 105.9(3) . 2_455 ?
O46 Si42 Ca2 35.5(3) . . ?
O45 Si42 Ca2 109.4(3) . . ?
O44 Si42 Ca2 138.8(3) . . ?
O47 Si42 Ca2 79.1(3) . . ?
Ca2 Si42 Ca2 149.00(13) 2_455 . ?
Si41 O41 Sn3 123.8(4) . 2_445 ?
Si41 O41 Ca3 121.4(4) . 2_445 ?
Sn3 O41 Ca3 97.6(3) 2_445 2_445 ?
Si41 O42 Sn4 137.1(5) . . ?
Si41 O42 Ca4 107.0(4) . . ?
Sn4 O42 Ca4 108.7(3) . . ?
Si41 O43 Sn3 131.8(4) . 1_455 ?
Si41 O43 Ca4 114.4(4) . 2_445 ?
Sn3 O43 Ca4 101.6(3) 1_455 2_445 ?
Si41 O43 Ca2 109.5(3) . 2_455 ?
Sn3 O43 Ca2 93.6(3) 1_455 2_455 ?
Ca4 O43 Ca2 100.2(2) 2_445 2_455 ?
Si42 O44 Si41 127.7(5) . . ?
Si42 O44 Ca4 136.4(4) . . ?
Si41 O44 Ca4 90.8(3) . . ?
Si42 O45 Sn1 133.2(5) . . ?
Si42 O45 Ca2 114.2(4) . 2_455 ?
Sn1 O45 Ca2 105.2(4) . 2_455 ?
Si42 O46 Sn3 126.1(4) . 2_445 ?
Si42 O46 Ca2 121.1(4) . . ?
Sn3 O46 Ca2 111.0(3) 2_445 . ?
Si42 O47 Sn1 132.6(4) . 2 ?
Si42 O47 H47 105(2) . . ?
Sn1 O47 H47 112(3) 2 . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag
O17 H17 O27  0.865(14) 1.85(2) 2.691(9) 162(5) 1_556 yes
O47 H47 O37  0.866(14) 1.785(16) 2.648(9) 174(4) 1_556 yes
 
_refine_diff_density_max    0.626
_refine_diff_density_min   -0.551
_refine_diff_density_rms    0.108



 
data_shelx_exp_2221
 
_audit_creation_method            'SHELXL-2018/3'
_chemical_name_systematic         'Silesiaite_NO'
_chemical_name_common             Kristiansenite
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ca8 H4 Fe3.97 O56 Si16 Sn4.03' 
_chemical_formula_weight          2370.16

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'
 'Si'  'Si'   0.0817   0.0704
 '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'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn'  'Sn'  -0.6537   1.4246
 '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'
 
_space_group_crystal_system       Triclinic
_space_group_name_H-M_alt         c_1
 
_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+1/2, z'
 
_cell_length_a                    9.9985(3)
_cell_length_b                    8.3446(2)
_cell_length_c                    13.2760(4)
_cell_angle_alpha                 89.986(3)
_cell_angle_beta                  109.122(2)
_cell_angle_gamma                 90.020(2)
_cell_volume                      1046.55(5)
_cell_formula_units_Z             1
_cell_measurement_temperature     297(2)
_cell_measurement_reflns_used     19753
_cell_measurement_theta_min       3.2400
_cell_measurement_theta_max       33.2560
 
_exptl_crystal_description        plate
_exptl_crystal_colour             brown
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     3.761          
_exptl_crystal_F_000              1141
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.055
_exptl_crystal_size_mid           0.017
_exptl_crystal_size_min           0.009
_exptl_absorpt_coefficient_mu     5.311
_shelx_estimated_absorpt_T_min    0.759
_shelx_estimated_absorpt_T_max    0.954

_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.74899
_exptl_absorpt_correction_T_max   1.00000

_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature 296.99(10) 
_diffrn_ambient_environment air
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_type HyPix
_diffrn_measurement_method 'ω scans'
_diffrn_detector_area_resol_mean 10.0000

_diffrn_reflns_number             28534
_diffrn_reflns_av_unetI/netI      0.0538
_diffrn_reflns_av_R_equivalents   0.0665
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          3.248
_diffrn_reflns_theta_max          29.000
_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   0.992
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              5510
_reflns_number_gt                 4747
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.986
_reflns_Friedel_fraction_max      0.985
_reflns_Friedel_fraction_full     0.992
 
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
 
_computing_data_collection        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'

_computing_structure_solution   
;
SHELXT-2014/5 (Copyright(c)  George M. Sheldrick 2010-2014)
;
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     
;
ORTEP-3 for Windows version 2020.1 (Farrugia, 2012)
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details
;
 Refined as a 2-component inversion twin.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0324P)²+4.5896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      difmap
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.64(5)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          5510
_refine_ls_number_parameters      276
_refine_ls_number_restraints      7
_refine_ls_R_factor_all           0.0452
_refine_ls_R_factor_gt            0.0356
_refine_ls_wR_factor_ref          0.0851
_refine_ls_wR_factor_gt           0.0819
_refine_ls_goodness_of_fit_ref    1.050
_refine_ls_restrained_S_all       1.049
_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_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
Ca1 Ca 0.3958(3) 0.1498(3) 0.8899(3) 0.0215(3) Uani 1 1 d . . . . .
Ca2 Ca 0.5986(3) 0.1478(3) 0.6166(3) 0.0216(3) Uani 1 1 d . . . . .
Ca3 Ca 0.5983(3) 0.8507(3) 0.1166(3) 0.0215(3) Uani 1 1 d . . . . .
Ca4 Ca 0.3958(3) 0.8480(3) 0.3868(3) 0.0216(3) Uani 1 1 d . . . . .
Sn1 Sn 0.14314(13) 0.23642(12) 0.64161(8) 0.01194(16) Uani 0.394(7) 1 d . . P . .
Fe1 Fe 0.14314(13) 0.23642(12) 0.64161(8) 0.01194(16) Uani 0.606(7) 1 d . . P . .
Sn2 Sn 0.85537(10) 0.23427(10) 0.86199(7) 0.01189(17) Uani 0.705(8) 1 d . . P . .
Fe2 Fe 0.85537(10) 0.23427(10) 0.86199(7) 0.01189(17) Uani 0.295(8) 1 d . . P . .
Sn3 Sn 0.85549(10) 0.76375(9) 0.36178(7) 0.01194(16) Uani 0.676(7) 1 d . . P . .
Fe3 Fe 0.85549(10) 0.76375(9) 0.36178(7) 0.01194(16) Uani 0.324(7) 1 d . . P . .
Sn4 Sn 0.14397(16) 0.76014(15) 0.14177(10) 0.01189(17) Uani 0.233(7) 1 d . . P . .
Fe4 Fe 0.14397(16) 0.76014(15) 0.14177(10) 0.01189(17) Uani 0.767(7) 1 d . . P . .
Si11 Si 0.1639(4) 0.4224(4) 0.8680(3) 0.0119(3) Uani 1 1 d . . . . .
Si12 Si 0.3697(4) 0.5309(4) 1.0711(3) 0.0127(3) Uani 1 1 d D . . . .
O11 O 0.1817(10) 0.2768(12) 0.7917(7) 0.0138(7) Uani 1 1 d . . . . .
O12 O 0.1708(11) 0.5994(11) 0.8161(8) 0.0156(7) Uani 1 1 d . . . . .
O13 O 0.0193(11) 0.4058(11) 0.8990(8) 0.0145(7) Uani 1 1 d . . . . .
O14 O 0.3017(11) 0.4005(11) 0.9781(7) 0.0159(7) Uani 1 1 d . . . . .
O15 O 0.2550(12) 0.5669(12) 1.1290(8) 0.0157(7) Uani 1 1 d . . . . .
O16 O 0.4129(11) 0.6896(12) 1.0224(7) 0.0139(7) Uani 1 1 d . . . . .
O17 O 0.5148(11) 0.4532(12) 1.1566(8) 0.0152(7) Uani 1 1 d D . . . .
H17 H 0.494(5) 0.445(11) 1.215(3) 0.018 Uiso 1 1 d D U . . .
Si21 Si 0.8328(4) 0.4237(4) 0.6355(3) 0.0120(3) Uani 1 1 d . . . . .
Si22 Si 0.6248(4) 0.5324(4) 0.4325(3) 0.0125(3) Uani 1 1 d . . . . .
O21 O 0.8252(11) 0.5990(11) 0.6887(8) 0.0153(7) Uani 1 1 d . . . . .
O22 O 0.8140(11) 0.2777(12) 0.7123(8) 0.0138(7) Uani 1 1 d . . . . .
O23 O 0.9749(11) 0.4044(11) 0.6050(8) 0.0145(7) Uani 1 1 d . . . . .
O24 O 0.6963(10) 0.3991(11) 0.5266(7) 0.0151(7) Uani 1 1 d . . . . .
O25 O 0.7426(11) 0.5660(11) 0.3745(8) 0.0152(7) Uani 1 1 d . . . . .
O26 O 0.5838(10) 0.6910(11) 0.4829(7) 0.0143(7) Uani 1 1 d . . . . .
O27 O 0.4830(11) 0.4512(11) 0.3466(7) 0.0157(7) Uani 1 1 d . . . . .
Si31 Si 0.8334(4) 0.5745(4) 0.1357(3) 0.0119(3) Uani 1 1 d . . . . .
Si32 Si 0.6256(4) 0.4662(4) -0.0679(3) 0.0127(3) Uani 1 1 d . . . . .
O31 O 0.8082(11) 0.7206(12) 0.2046(7) 0.0138(7) Uani 1 1 d . . . . .
O32 O 0.8225(11) 0.4006(11) 0.1846(8) 0.0156(7) Uani 1 1 d . . . . .
O33 O 0.9732(11) 0.5948(11) 0.1004(8) 0.0145(7) Uani 1 1 d . . . . .
O34 O 0.6976(11) 0.5998(11) 0.0266(7) 0.0159(7) Uani 1 1 d . . . . .
O35 O 0.7452(12) 0.4315(12) -0.1219(8) 0.0157(7) Uani 1 1 d . . . . .
O36 O 0.5879(11) 0.3090(12) -0.0099(7) 0.0139(7) Uani 1 1 d . . . . .
O37 O 0.4838(11) 0.5460(11) -0.1509(7) 0.0152(7) Uani 1 1 d . . . . .
Si41 Si 0.1633(4) 0.5768(4) 0.3674(3) 0.0120(3) Uani 1 1 d . . . . .
Si42 Si 0.3690(4) 0.4683(4) 0.5720(3) 0.0125(3) Uani 1 1 d D . . . .
O41 O 0.1740(11) 0.3994(11) 0.3211(8) 0.0153(7) Uani 1 1 d . . . . .
O42 O 0.1862(11) 0.7219(12) 0.2983(7) 0.0138(7) Uani 1 1 d . . . . .
O43 O 0.0214(11) 0.5937(11) 0.4032(8) 0.0145(7) Uani 1 1 d . . . . .
O44 O 0.3003(11) 0.5988(11) 0.4779(7) 0.0151(7) Uani 1 1 d . . . . .
O45 O 0.2520(11) 0.4305(11) 0.6257(8) 0.0152(7) Uani 1 1 d . . . . .
O46 O 0.4080(10) 0.3097(11) 0.5153(7) 0.0143(7) Uani 1 1 d . . . . .
O47 O 0.5141(11) 0.5448(11) 0.6543(8) 0.0157(7) Uani 1 1 d D . . . .
H47 H 0.498(5) 0.568(11) 0.713(3) 0.019 Uiso 1 1 d D U . . .
 
 
_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
Ca1 O35 2.335(11) 2_446 ?
Ca1 O36 2.356(10) 1_556 ?
Ca1 O11 2.361(10) . ?
Ca1 O13 2.365(10) 2_545 ?
Ca1 O21 2.565(10) 2_445 ?
Ca1 O33 2.683(11) 2_446 ?
Ca1 O14 2.712(10) . ?
Ca1 O34 3.123(10) 2_446 ?
Ca1 Si11 3.193(5) . ?
Ca1 Si32 3.309(5) 2_446 ?
Ca1 Si11 3.375(5) 2_545 ?
Ca1 Si32 3.423(5) 1_556 ?
Ca2 O45 2.352(10) 2_545 ?
Ca2 O23 2.356(10) 2_445 ?
Ca2 O46 2.364(10) . ?
Ca2 O22 2.374(11) . ?
Ca2 O12 2.540(10) 2_545 ?
Ca2 O43 2.719(11) 2_545 ?
Ca2 O24 2.746(10) . ?
Ca2 Si21 3.234(5) . ?
Ca2 Si42 3.310(5) 2_545 ?
Ca2 Si21 3.325(5) 2_445 ?
Ca2 Si42 3.448(5) . ?
Ca2 Sn1 3.463(3) 2_545 ?
Ca3 O16 2.300(10) 1_554 ?
Ca3 O31 2.312(11) . ?
Ca3 O15 2.359(11) 2_554 ?
Ca3 O33 2.363(10) 2_455 ?
Ca3 O41 2.601(10) 2 ?
Ca3 O34 2.752(10) . ?
Ca3 O13 2.773(11) 2_554 ?
Ca3 Si31 3.243(5) . ?
Ca3 Si31 3.318(5) 2_455 ?
Ca3 Si12 3.325(5) 2_554 ?
Ca3 Si12 3.436(5) 1_554 ?
Ca3 Sn4 3.448(3) 2 ?
Ca4 O42 2.295(11) . ?
Ca4 O26 2.303(10) . ?
Ca4 O25 2.350(11) 2_455 ?
Ca4 O43 2.376(10) 2 ?
Ca4 O32 2.579(10) 2_455 ?
Ca4 O44 2.730(10) . ?
Ca4 O23 2.781(11) 2_455 ?
Ca4 Si41 3.193(5) . ?
Ca4 Si22 3.341(5) 2_455 ?
Ca4 Si41 3.363(5) 2 ?
Ca4 Si22 3.411(5) . ?
Sn1 O11 1.932(10) . ?
Sn1 O45 2.000(10) . ?
Sn1 O26 2.029(9) 2_445 ?
Sn1 O21 2.068(10) 2_445 ?
Sn1 O47 2.095(9) 2_445 ?
Sn1 O23 2.120(10) 1_455 ?
Sn2 O22 1.928(10) . ?
Sn2 O35 2.030(11) 1_556 ?
Sn2 O16 2.050(9) 2_545 ?
Sn2 O37 2.072(10) 2_546 ?
Sn2 O12 2.076(10) 2_545 ?
Sn2 O13 2.109(10) 1_655 ?
Sn3 O46 1.969(9) 2 ?
Sn3 O31 2.015(10) . ?
Sn3 O25 2.037(10) . ?
Sn3 O41 2.055(10) 2 ?
Sn3 O27 2.069(10) 2 ?
Sn3 O43 2.115(10) 1_655 ?
Sn4 O36 1.948(9) 2_455 ?
Sn4 O15 1.997(11) 1_554 ?
Sn4 O42 2.006(10) . ?
Sn4 O32 2.054(10) 2_455 ?
Sn4 O17 2.115(10) 2_454 ?
Sn4 O33 2.123(10) 1_455 ?
Si11 O11 1.628(11) . ?
Si11 O13 1.634(11) . ?
Si11 O12 1.640(10) . ?
Si11 O14 1.657(10) . ?
Si12 O16 1.594(11) . ?
Si12 O15 1.604(12) . ?
Si12 O14 1.620(10) . ?
Si12 O17 1.654(10) . ?
O17 H17 0.871(15) . ?
Si21 O23 1.608(11) . ?
Si21 O21 1.637(10) . ?
Si21 O22 1.638(11) . ?
Si21 O24 1.644(10) . ?
Si22 O26 1.596(10) . ?
Si22 O25 1.629(11) . ?
Si22 O27 1.646(10) . ?
Si22 O24 1.650(10) . ?
Si31 O31 1.593(11) . ?
Si31 O32 1.607(10) . ?
Si31 O33 1.623(11) . ?
Si31 O34 1.642(10) . ?
Si32 O35 1.610(12) . ?
Si32 O37 1.626(10) . ?
Si32 O36 1.626(10) . ?
Si32 O34 1.657(10) . ?
Si41 O42 1.580(11) . ?
Si41 O41 1.619(10) . ?
Si41 O43 1.644(11) . ?
Si41 O44 1.657(10) . ?
Si42 O45 1.589(11) . ?
Si42 O44 1.630(10) . ?
Si42 O46 1.631(10) . ?
Si42 O47 1.633(10) . ?
O47 H47 0.864(15) . ?
 
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
O35 Ca1 O36 150.0(4) 2_446 1_556 ?
O35 Ca1 O11 82.3(4) 2_446 . ?
O36 Ca1 O11 118.9(3) 1_556 . ?
O35 Ca1 O13 69.3(4) 2_446 2_545 ?
O36 Ca1 O13 98.1(4) 1_556 2_545 ?
O11 Ca1 O13 141.1(4) . 2_545 ?
O35 Ca1 O21 81.3(3) 2_446 2_445 ?
O36 Ca1 O21 125.2(4) 1_556 2_445 ?
O11 Ca1 O21 67.0(3) . 2_445 ?
O13 Ca1 O21 82.6(3) 2_545 2_445 ?
O35 Ca1 O33 84.1(3) 2_446 2_446 ?
O36 Ca1 O33 66.7(3) 1_556 2_446 ?
O11 Ca1 O33 123.5(3) . 2_446 ?
O13 Ca1 O33 80.3(3) 2_545 2_446 ?
O21 Ca1 O33 160.6(3) 2_445 2_446 ?
O35 Ca1 O14 108.9(4) 2_446 . ?
O36 Ca1 O14 69.9(3) 1_556 . ?
O11 Ca1 O14 60.8(3) . . ?
O13 Ca1 O14 153.1(3) 2_545 . ?
O21 Ca1 O14 124.1(3) 2_445 . ?
O33 Ca1 O14 72.8(3) 2_446 . ?
O35 Ca1 O34 54.4(3) 2_446 2_446 ?
O36 Ca1 O34 107.6(3) 1_556 2_446 ?
O11 Ca1 O34 75.4(3) . 2_446 ?
O13 Ca1 O34 106.0(3) 2_545 2_446 ?
O21 Ca1 O34 124.9(3) 2_445 2_446 ?
O33 Ca1 O34 52.7(3) 2_446 2_446 ?
O14 Ca1 O34 58.4(2) . 2_446 ?
O35 Ca1 Si11 96.7(3) 2_446 . ?
O36 Ca1 Si11 94.8(3) 1_556 . ?
O11 Ca1 Si11 29.5(3) . . ?
O13 Ca1 Si11 165.9(3) 2_545 . ?
O21 Ca1 Si11 94.5(2) 2_445 . ?
O33 Ca1 Si11 99.8(2) 2_446 . ?
O14 Ca1 Si11 31.3(2) . . ?
O34 Ca1 Si11 64.40(19) 2_446 . ?
O35 Ca1 Si32 26.7(3) 2_446 2_446 ?
O36 Ca1 Si32 136.5(3) 1_556 2_446 ?
O11 Ca1 Si32 70.0(3) . 2_446 ?
O13 Ca1 Si32 92.0(3) 2_545 2_446 ?
O21 Ca1 Si32 97.9(3) 2_445 2_446 ?
O33 Ca1 Si32 73.6(2) 2_446 2_446 ?
O14 Ca1 Si32 82.3(2) . 2_446 ?
O34 Ca1 Si32 29.67(19) 2_446 2_446 ?
Si11 Ca1 Si32 74.72(12) . 2_446 ?
O35 Ca1 Si11 93.9(3) 2_446 2_545 ?
O36 Ca1 Si11 80.9(3) 1_556 2_545 ?
O11 Ca1 Si11 143.8(3) . 2_545 ?
O13 Ca1 Si11 26.3(3) 2_545 2_545 ?
O21 Ca1 Si11 76.8(2) 2_445 2_545 ?
O33 Ca1 Si11 91.6(2) 2_446 2_545 ?
O14 Ca1 Si11 150.3(3) . 2_545 ?
O34 Ca1 Si11 130.4(2) 2_446 2_545 ?
Si11 Ca1 Si11 165.17(17) . 2_545 ?
Si32 Ca1 Si11 118.04(12) 2_446 2_545 ?
O35 Ca1 Si32 174.8(3) 2_446 1_556 ?
O36 Ca1 Si32 25.0(2) 1_556 1_556 ?
O11 Ca1 Si32 100.5(3) . 1_556 ?
O13 Ca1 Si32 110.2(3) 2_545 1_556 ?
O21 Ca1 Si32 103.8(3) 2_445 1_556 ?
O33 Ca1 Si32 90.7(2) 2_446 1_556 ?
O14 Ca1 Si32 69.1(2) . 1_556 ?
O34 Ca1 Si32 121.8(2) 2_446 1_556 ?
Si11 Ca1 Si32 83.90(12) . 1_556 ?
Si32 Ca1 Si32 150.54(17) 2_446 1_556 ?
Si11 Ca1 Si32 86.46(12) 2_545 1_556 ?
O45 Ca2 O23 70.0(4) 2_545 2_445 ?
O45 Ca2 O46 149.4(4) 2_545 . ?
O23 Ca2 O46 98.5(4) 2_445 . ?
O45 Ca2 O22 82.1(4) 2_545 . ?
O23 Ca2 O22 142.5(4) 2_445 . ?
O46 Ca2 O22 117.7(3) . . ?
O45 Ca2 O12 82.3(3) 2_545 2_545 ?
O23 Ca2 O12 84.0(3) 2_445 2_545 ?
O46 Ca2 O12 125.8(4) . 2_545 ?
O22 Ca2 O12 67.4(3) . 2_545 ?
O45 Ca2 O43 83.3(3) 2_545 2_545 ?
O23 Ca2 O43 79.9(3) 2_445 2_545 ?
O46 Ca2 O43 66.5(3) . 2_545 ?
O22 Ca2 O43 122.1(3) . 2_545 ?
O12 Ca2 O43 161.3(3) 2_545 2_545 ?
O45 Ca2 O24 107.0(3) 2_545 . ?
O23 Ca2 O24 152.1(3) 2_445 . ?
O46 Ca2 O24 69.6(3) . . ?
O22 Ca2 O24 59.6(3) . . ?
O12 Ca2 O24 123.7(3) 2_545 . ?
O43 Ca2 O24 72.2(3) 2_545 . ?
O45 Ca2 Si21 95.8(3) 2_545 . ?
O23 Ca2 Si21 165.8(3) 2_445 . ?
O46 Ca2 Si21 93.7(3) . . ?
O22 Ca2 Si21 29.1(3) . . ?
O12 Ca2 Si21 94.6(3) 2_545 . ?
O43 Ca2 Si21 98.7(2) 2_545 . ?
O24 Ca2 Si21 30.5(2) . . ?
O45 Ca2 Si42 26.3(2) 2_545 2_545 ?
O23 Ca2 Si42 92.3(3) 2_445 2_545 ?
O46 Ca2 Si42 135.3(3) . 2_545 ?
O22 Ca2 Si42 69.6(3) . 2_545 ?
O12 Ca2 Si42 98.3(3) 2_545 2_545 ?
O43 Ca2 Si42 73.0(2) 2_545 2_545 ?
O24 Ca2 Si42 80.8(2) . 2_545 ?
Si21 Ca2 Si42 73.93(12) . 2_545 ?
O45 Ca2 Si21 95.0(3) 2_545 2_445 ?
O23 Ca2 Si21 26.5(3) 2_445 2_445 ?
O46 Ca2 Si21 81.3(3) . 2_445 ?
O22 Ca2 Si21 145.5(3) . 2_445 ?
O12 Ca2 Si21 78.0(3) 2_545 2_445 ?
O43 Ca2 Si21 91.4(2) 2_545 2_445 ?
O24 Ca2 Si21 150.3(2) . 2_445 ?
Si21 Ca2 Si21 166.03(18) . 2_445 ?
Si42 Ca2 Si21 118.62(13) 2_545 2_445 ?
O45 Ca2 Si42 173.3(3) 2_545 . ?
O23 Ca2 Si42 110.6(3) 2_445 . ?
O46 Ca2 Si42 24.7(2) . . ?
O22 Ca2 Si42 100.0(3) . . ?
O12 Ca2 Si42 104.4(3) 2_545 . ?
O43 Ca2 Si42 90.2(2) 2_545 . ?
O24 Ca2 Si42 69.2(2) . . ?
Si21 Ca2 Si42 83.42(11) . . ?
Si42 Ca2 Si42 149.05(17) 2_545 . ?
Si21 Ca2 Si42 86.87(12) 2_445 . ?
O45 Ca2 Sn1 33.9(2) 2_545 2_545 ?
O23 Ca2 Sn1 36.9(3) 2_445 2_545 ?
O46 Ca2 Sn1 132.5(3) . 2_545 ?
O22 Ca2 Sn1 109.6(3) . 2_545 ?
O12 Ca2 Sn1 76.0(2) 2_545 2_545 ?
O43 Ca2 Sn1 85.4(2) 2_545 2_545 ?
O24 Ca2 Sn1 138.2(2) . 2_545 ?
Si21 Ca2 Sn1 129.12(12) . 2_545 ?
Si42 Ca2 Sn1 58.77(8) 2_545 2_545 ?
Si21 Ca2 Sn1 61.09(8) 2_445 2_545 ?
Si42 Ca2 Sn1 147.46(13) . 2_545 ?
O16 Ca3 O31 115.9(3) 1_554 . ?
O16 Ca3 O15 152.1(4) 1_554 2_554 ?
O31 Ca3 O15 81.5(4) . 2_554 ?
O16 Ca3 O33 98.4(4) 1_554 2_455 ?
O31 Ca3 O33 144.8(4) . 2_455 ?
O15 Ca3 O33 70.6(4) 2_554 2_455 ?
O16 Ca3 O41 124.5(4) 1_554 2 ?
O31 Ca3 O41 68.9(3) . 2 ?
O15 Ca3 O41 81.3(3) 2_554 2 ?
O33 Ca3 O41 85.7(3) 2_455 2 ?
O16 Ca3 O34 70.1(3) 1_554 . ?
O31 Ca3 O34 57.7(3) . . ?
O15 Ca3 O34 106.6(4) 2_554 . ?
O33 Ca3 O34 150.7(3) 2_455 . ?
O41 Ca3 O34 123.3(3) 2 . ?
O16 Ca3 O13 68.1(3) 1_554 2_554 ?
O31 Ca3 O13 120.4(3) . 2_554 ?
O15 Ca3 O13 84.4(3) 2_554 2_554 ?
O33 Ca3 O13 78.5(3) 2_455 2_554 ?
O41 Ca3 O13 161.5(3) 2 2_554 ?
O34 Ca3 O13 72.2(3) . 2_554 ?
O16 Ca3 Si31 93.5(3) 1_554 . ?
O31 Ca3 Si31 27.3(3) . . ?
O15 Ca3 Si31 95.2(3) 2_554 . ?
O33 Ca3 Si31 165.6(3) 2_455 . ?
O41 Ca3 Si31 94.2(3) 2 . ?
O34 Ca3 Si31 30.4(2) . . ?
O13 Ca3 Si31 98.7(2) 2_554 . ?
O16 Ca3 Si31 81.3(3) 1_554 2_455 ?
O31 Ca3 Si31 147.2(3) . 2_455 ?
O15 Ca3 Si31 95.3(3) 2_554 2_455 ?
O33 Ca3 Si31 27.1(2) 2_455 2_455 ?
O41 Ca3 Si31 78.4(3) 2 2_455 ?
O34 Ca3 Si31 150.7(2) . 2_455 ?
O13 Ca3 Si31 91.4(2) 2_554 2_455 ?
Si31 Ca3 Si31 166.07(17) . 2_455 ?
O16 Ca3 Si12 136.5(3) 1_554 2_554 ?
O31 Ca3 Si12 69.2(3) . 2_554 ?
O15 Ca3 Si12 26.4(3) 2_554 2_554 ?
O33 Ca3 Si12 91.9(3) 2_455 2_554 ?
O41 Ca3 Si12 98.2(3) 2 2_554 ?
O34 Ca3 Si12 80.4(2) . 2_554 ?
O13 Ca3 Si12 73.0(2) 2_554 2_554 ?
Si31 Ca3 Si12 73.85(12) . 2_554 ?
Si31 Ca3 Si12 118.61(12) 2_455 2_554 ?
O16 Ca3 Si12 22.9(2) 1_554 1_554 ?
O31 Ca3 Si12 99.5(3) . 1_554 ?
O15 Ca3 Si12 173.9(3) 2_554 1_554 ?
O33 Ca3 Si12 110.6(3) 2_455 1_554 ?
O41 Ca3 Si12 104.7(3) 2 1_554 ?
O34 Ca3 Si12 69.3(2) . 1_554 ?
O13 Ca3 Si12 90.0(2) 2_554 1_554 ?
Si31 Ca3 Si12 83.39(11) . 1_554 ?
Si31 Ca3 Si12 87.07(12) 2_455 1_554 ?
Si12 Ca3 Si12 148.70(17) 2_554 1_554 ?
O16 Ca3 Sn4 133.6(3) 1_554 2 ?
O31 Ca3 Sn4 110.3(3) . 2 ?
O15 Ca3 Sn4 34.1(3) 2_554 2 ?
O33 Ca3 Sn4 37.3(2) 2_455 2 ?
O41 Ca3 Sn4 76.1(2) 2 2 ?
O34 Ca3 Sn4 137.8(2) . 2 ?
O13 Ca3 Sn4 85.4(2) 2_554 2 ?
Si31 Ca3 Sn4 128.85(12) . 2 ?
Si31 Ca3 Sn4 61.22(8) 2_455 2 ?
Si12 Ca3 Sn4 58.66(9) 2_554 2 ?
Si12 Ca3 Sn4 147.76(13) 1_554 2 ?
O42 Ca4 O26 117.8(3) . . ?
O42 Ca4 O25 81.6(4) . 2_455 ?
O26 Ca4 O25 151.0(4) . 2_455 ?
O42 Ca4 O43 144.0(4) . 2 ?
O26 Ca4 O43 97.4(4) . 2 ?
O25 Ca4 O43 69.6(3) 2_455 2 ?
O42 Ca4 O32 69.2(3) . 2_455 ?
O26 Ca4 O32 125.1(4) . 2_455 ?
O25 Ca4 O32 80.7(3) 2_455 2_455 ?
O43 Ca4 O32 84.8(3) 2 2_455 ?
O42 Ca4 O44 59.0(3) . . ?
O26 Ca4 O44 70.3(3) . . ?
O25 Ca4 O44 107.8(3) 2_455 . ?
O43 Ca4 O44 150.2(3) 2 . ?
O32 Ca4 O44 124.7(3) 2_455 . ?
O42 Ca4 O23 120.8(3) . 2_455 ?
O26 Ca4 O23 67.5(3) . 2_455 ?
O25 Ca4 O23 84.2(3) 2_455 2_455 ?
O43 Ca4 O23 78.3(3) 2 2_455 ?
O32 Ca4 O23 160.4(3) 2_455 2_455 ?
O44 Ca4 O23 71.9(3) . 2_455 ?
O42 Ca4 Si41 27.8(3) . . ?
O26 Ca4 Si41 94.7(3) . . ?
O25 Ca4 Si41 95.9(3) 2_455 . ?
O43 Ca4 Si41 165.3(3) 2 . ?
O32 Ca4 Si41 94.9(2) 2_455 . ?
O44 Ca4 Si41 31.3(2) . . ?
O23 Ca4 Si41 98.9(2) 2_455 . ?
O42 Ca4 Si22 69.2(3) . 2_455 ?
O26 Ca4 Si22 136.5(3) . 2_455 ?
O25 Ca4 Si22 26.7(2) 2_455 2_455 ?
O43 Ca4 Si22 91.2(3) 2 2_455 ?
O32 Ca4 Si22 98.0(3) 2_455 2_455 ?
O44 Ca4 Si22 81.3(2) . 2_455 ?
O23 Ca4 Si22 72.8(2) 2_455 2_455 ?
Si41 Ca4 Si22 74.27(12) . 2_455 ?
O42 Ca4 Si41 146.8(3) . 2 ?
O26 Ca4 Si41 80.8(3) . 2 ?
O25 Ca4 Si41 94.1(3) 2_455 2 ?
O43 Ca4 Si41 26.9(3) 2 2 ?
O32 Ca4 Si41 77.6(2) 2_455 2 ?
O44 Ca4 Si41 150.3(3) . 2 ?
O23 Ca4 Si41 91.2(2) 2_455 2 ?
Si41 Ca4 Si41 166.39(18) . 2 ?
Si22 Ca4 Si41 117.72(12) 2_455 2 ?
O42 Ca4 Si22 100.6(3) . . ?
O26 Ca4 Si22 23.6(2) . . ?
O25 Ca4 Si22 174.1(3) 2_455 . ?
O43 Ca4 Si22 110.3(3) 2 . ?
O32 Ca4 Si22 105.2(3) 2_455 . ?
O44 Ca4 Si22 69.2(2) . . ?
O23 Ca4 Si22 90.0(2) 2_455 . ?
Si41 Ca4 Si22 84.01(12) . . ?
Si22 Ca4 Si22 149.39(17) 2_455 . ?
Si41 Ca4 Si22 86.99(12) 2 . ?
O11 Sn1 O45 92.0(4) . . ?
O11 Sn1 O26 174.8(4) . 2_445 ?
O45 Sn1 O26 91.5(4) . 2_445 ?
O11 Sn1 O21 85.8(4) . 2_445 ?
O45 Sn1 O21 91.5(4) . 2_445 ?
O26 Sn1 O21 98.0(4) 2_445 2_445 ?
O11 Sn1 O47 88.3(4) . 2_445 ?
O45 Sn1 O47 175.3(4) . 2_445 ?
O26 Sn1 O47 87.9(4) 2_445 2_445 ?
O21 Sn1 O47 93.2(4) 2_445 2_445 ?
O11 Sn1 O23 89.8(4) . 1_455 ?
O45 Sn1 O23 81.9(4) . 1_455 ?
O26 Sn1 O23 86.9(4) 2_445 1_455 ?
O21 Sn1 O23 171.9(4) 2_445 1_455 ?
O47 Sn1 O23 93.4(4) 2_445 1_455 ?
O11 Sn1 Ca2 84.4(3) . 2_455 ?
O45 Sn1 Ca2 41.0(3) . 2_455 ?
O26 Sn1 Ca2 95.8(3) 2_445 2_455 ?
O21 Sn1 Ca2 130.7(3) 2_445 2_455 ?
O47 Sn1 Ca2 134.5(3) 2_445 2_455 ?
O23 Sn1 Ca2 41.8(3) 1_455 2_455 ?
O11 Sn1 Ca1 39.4(3) . . ?
O45 Sn1 Ca1 91.0(3) . . ?
O26 Sn1 Ca1 144.4(3) 2_445 . ?
O21 Sn1 Ca1 46.4(3) 2_445 . ?
O47 Sn1 Ca1 92.3(3) 2_445 . ?
O23 Sn1 Ca1 128.6(3) 1_455 . ?
Ca2 Sn1 Ca1 108.95(8) 2_455 . ?
O11 Sn1 Ca4 140.2(3) . 2_445 ?
O45 Sn1 Ca4 85.5(3) . 2_445 ?
O26 Sn1 Ca4 36.4(3) 2_445 2_445 ?
O21 Sn1 Ca4 133.9(3) 2_445 2_445 ?
O47 Sn1 Ca4 91.2(3) 2_445 2_445 ?
O23 Sn1 Ca4 50.5(3) 1_455 2_445 ?
Ca2 Sn1 Ca4 68.04(6) 2_455 2_445 ?
Ca1 Sn1 Ca4 176.43(8) . 2_445 ?
O22 Sn2 O35 90.9(4) . 1_556 ?
O22 Sn2 O16 176.3(5) . 2_545 ?
O35 Sn2 O16 90.9(4) 1_556 2_545 ?
O22 Sn2 O37 89.2(4) . 2_546 ?
O35 Sn2 O37 174.8(5) 1_556 2_546 ?
O16 Sn2 O37 88.7(4) 2_545 2_546 ?
O22 Sn2 O12 86.0(4) . 2_545 ?
O35 Sn2 O12 90.5(4) 1_556 2_545 ?
O16 Sn2 O12 97.2(4) 2_545 2_545 ?
O37 Sn2 O12 94.6(4) 2_546 2_545 ?
O22 Sn2 O13 90.0(4) . 1_655 ?
O35 Sn2 O13 80.3(4) 1_556 1_655 ?
O16 Sn2 O13 87.1(4) 2_545 1_655 ?
O37 Sn2 O13 94.5(4) 2_546 1_655 ?
O12 Sn2 O13 170.0(4) 2_545 1_655 ?
O22 Sn2 Ca1 84.3(3) . 2 ?
O35 Sn2 Ca1 39.9(3) 1_556 2 ?
O16 Sn2 Ca1 95.0(3) 2_545 2 ?
O37 Sn2 Ca1 135.0(3) 2_546 2 ?
O12 Sn2 Ca1 129.0(3) 2_545 2 ?
O13 Sn2 Ca1 41.3(3) 1_655 2 ?
O22 Sn2 Ca2 40.0(3) . . ?
O35 Sn2 Ca2 90.4(3) 1_556 . ?
O16 Sn2 Ca2 143.2(3) 2_545 . ?
O37 Sn2 Ca2 93.0(3) 2_546 . ?
O12 Sn2 Ca2 45.9(3) 2_545 . ?
O13 Sn2 Ca2 129.3(3) 1_655 . ?
Ca1 Sn2 Ca2 109.10(8) 2 . ?
O22 Sn2 Ca3 140.4(3) . 2_546 ?
O35 Sn2 Ca3 84.5(3) 1_556 2_546 ?
O16 Sn2 Ca3 36.7(3) 2_545 2_546 ?
O37 Sn2 Ca3 92.1(3) 2_546 2_546 ?
O12 Sn2 Ca3 133.3(3) 2_545 2_546 ?
O13 Sn2 Ca3 50.4(3) 1_655 2_546 ?
Ca1 Sn2 Ca3 67.22(6) 2 2_546 ?
Ca2 Sn2 Ca3 174.90(8) . 2_546 ?
O46 Sn3 O31 178.0(4) 2 . ?
O46 Sn3 O25 92.3(4) 2 . ?
O31 Sn3 O25 89.6(4) . . ?
O46 Sn3 O41 94.4(4) 2 2 ?
O31 Sn3 O41 86.5(4) . 2 ?
O25 Sn3 O41 90.1(4) . 2 ?
O46 Sn3 O27 89.4(4) 2 2 ?
O31 Sn3 O27 88.7(4) . 2 ?
O25 Sn3 O27 175.0(4) . 2 ?
O41 Sn3 O27 94.4(4) 2 2 ?
O46 Sn3 O43 86.6(4) 2 1_655 ?
O31 Sn3 O43 92.7(4) . 1_655 ?
O25 Sn3 O43 81.0(4) . 1_655 ?
O41 Sn3 O43 171.1(4) 2 1_655 ?
O27 Sn3 O43 94.4(4) 2 1_655 ?
O46 Sn3 Ca4 96.4(3) 2 2_545 ?
O31 Sn3 Ca4 84.4(3) . 2_545 ?
O25 Sn3 Ca4 40.4(3) . 2_545 ?
O41 Sn3 Ca4 129.5(3) 2 2_545 ?
O27 Sn3 Ca4 134.7(3) 2 2_545 ?
O43 Sn3 Ca4 41.6(3) 1_655 2_545 ?
O46 Sn3 Ca3 142.0(3) 2 . ?
O31 Sn3 Ca3 39.0(3) . . ?
O25 Sn3 Ca3 89.2(3) . . ?
O41 Sn3 Ca3 47.6(3) 2 . ?
O27 Sn3 Ca3 92.4(3) 2 . ?
O43 Sn3 Ca3 131.0(3) 1_655 . ?
Ca4 Sn3 Ca3 108.73(8) 2_545 . ?
O46 Sn3 Ca2 37.7(3) 2 2 ?
O31 Sn3 Ca2 141.6(3) . 2 ?
O25 Sn3 Ca2 85.8(3) . 2 ?
O41 Sn3 Ca2 131.5(3) 2 2 ?
O27 Sn3 Ca2 92.7(3) 2 2 ?
O43 Sn3 Ca2 48.9(3) 1_655 2 ?
Ca4 Sn3 Ca2 67.76(6) 2_545 2 ?
Ca3 Sn3 Ca2 174.94(9) . 2 ?
O36 Sn4 O15 93.5(4) 2_455 1_554 ?
O36 Sn4 O42 174.7(5) 2_455 . ?
O15 Sn4 O42 91.5(4) 1_554 . ?
O36 Sn4 O32 95.5(4) 2_455 2_455 ?
O15 Sn4 O32 91.6(4) 1_554 2_455 ?
O42 Sn4 O32 86.3(4) . 2_455 ?
O36 Sn4 O17 87.7(4) 2_455 2_454 ?
O15 Sn4 O17 175.8(4) 1_554 2_454 ?
O42 Sn4 O17 87.2(4) . 2_454 ?
O32 Sn4 O17 92.4(4) 2_455 2_454 ?
O36 Sn4 O33 86.2(4) 2_455 1_455 ?
O15 Sn4 O33 82.8(4) 1_554 1_455 ?
O42 Sn4 O33 92.5(4) . 1_455 ?
O32 Sn4 O33 174.3(4) 2_455 1_455 ?
O17 Sn4 O33 93.2(4) 2_454 1_455 ?
O36 Sn4 Ca3 97.1(3) 2_455 2_445 ?
O15 Sn4 Ca3 41.5(3) 1_554 2_445 ?
O42 Sn4 Ca3 85.4(3) . 2_445 ?
O32 Sn4 Ca3 131.9(3) 2_455 2_445 ?
O17 Sn4 Ca3 134.3(3) 2_454 2_445 ?
O33 Sn4 Ca3 42.4(3) 1_455 2_445 ?
O36 Sn4 Ca4 142.9(3) 2_455 . ?
O15 Sn4 Ca4 89.9(3) 1_554 . ?
O42 Sn4 Ca4 38.9(3) . . ?
O32 Sn4 Ca4 47.4(3) 2_455 . ?
O17 Sn4 Ca4 91.7(3) 2_454 . ?
O33 Sn4 Ca4 130.8(3) 1_455 . ?
Ca3 Sn4 Ca4 109.38(8) 2_445 . ?
O36 Sn4 Ca1 37.8(3) 2_455 2_454 ?
O15 Sn4 Ca1 87.0(3) 1_554 2_454 ?
O42 Sn4 Ca1 140.8(3) . 2_454 ?
O32 Sn4 Ca1 132.9(3) 2_455 2_454 ?
O17 Sn4 Ca1 91.5(3) 2_454 2_454 ?
O33 Sn4 Ca1 48.4(3) 1_455 2_454 ?
Ca3 Sn4 Ca1 67.94(7) 2_445 2_454 ?
Ca4 Sn4 Ca1 176.82(9) . 2_454 ?
O11 Si11 O13 112.3(5) . . ?
O11 Si11 O12 112.5(5) . . ?
O13 Si11 O12 110.1(6) . . ?
O11 Si11 O14 103.7(5) . . ?
O13 Si11 O14 108.5(5) . . ?
O12 Si11 O14 109.5(5) . . ?
O11 Si11 Ca1 45.6(4) . . ?
O13 Si11 Ca1 126.4(4) . . ?
O12 Si11 Ca1 123.4(4) . . ?
O14 Si11 Ca1 58.1(4) . . ?
O11 Si11 Ca1 136.5(4) . 2_455 ?
O13 Si11 Ca1 39.8(3) . 2_455 ?
O12 Si11 Ca1 70.9(4) . 2_455 ?
O14 Si11 Ca1 116.1(4) . 2_455 ?
Ca1 Si11 Ca1 165.17(17) . 2_455 ?
O11 Si11 Ca3 122.2(4) . 2_446 ?
O13 Si11 Ca3 46.9(4) . 2_446 ?
O12 Si11 Ca3 125.2(4) . 2_446 ?
O14 Si11 Ca3 61.6(4) . 2_446 ?
Ca1 Si11 Ca3 98.19(12) . 2_446 ?
Ca1 Si11 Ca3 68.14(10) 2_455 2_446 ?
O16 Si12 O15 111.7(6) . . ?
O16 Si12 O14 110.5(5) . . ?
O15 Si12 O14 107.7(6) . . ?
O16 Si12 O17 108.1(6) . . ?
O15 Si12 O17 110.4(5) . . ?
O14 Si12 O17 108.4(5) . . ?
O16 Si12 Ca3 142.6(4) . 2_446 ?
O15 Si12 Ca3 40.9(4) . 2_446 ?
O14 Si12 Ca3 70.8(4) . 2_446 ?
O17 Si12 Ca3 106.4(4) . 2_446 ?
O16 Si12 Ca3 34.2(4) . 1_556 ?
O15 Si12 Ca3 108.0(4) . 1_556 ?
O14 Si12 Ca3 138.2(4) . 1_556 ?
O17 Si12 Ca3 78.5(4) . 1_556 ?
Ca3 Si12 Ca3 148.70(17) 2_446 1_556 ?
Si11 O11 Sn1 138.3(6) . . ?
Si11 O11 Ca1 104.8(5) . . ?
Sn1 O11 Ca1 109.2(4) . . ?
Si11 O12 Sn2 121.3(6) . 2_455 ?
Si11 O12 Ca2 123.0(5) . 2_455 ?
Sn2 O12 Ca2 98.1(4) 2_455 2_455 ?
Si11 O13 Sn2 133.1(6) . 1_455 ?
Si11 O13 Ca1 113.9(5) . 2_455 ?
Sn2 O13 Ca1 102.7(4) 1_455 2_455 ?
Si11 O13 Ca3 107.6(5) . 2_446 ?
Sn2 O13 Ca3 93.7(4) 1_455 2_446 ?
Ca1 O13 Ca3 99.3(4) 2_455 2_446 ?
Si12 O14 Si11 128.2(6) . . ?
Si12 O14 Ca1 136.8(5) . . ?
Si11 O14 Ca1 90.6(4) . . ?
Si12 O15 Sn4 134.2(6) . 1_556 ?
Si12 O15 Ca3 112.7(5) . 2_446 ?
Sn4 O15 Ca3 104.4(5) 1_556 2_446 ?
Si12 O16 Sn2 123.5(6) . 2_455 ?
Si12 O16 Ca3 122.8(5) . 1_556 ?
Sn2 O16 Ca3 111.1(4) 2_455 1_556 ?
Si12 O17 Sn4 131.3(5) . 2_546 ?
Si12 O17 H17 104(3) . . ?
Sn4 O17 H17 111(4) 2_546 . ?
O23 Si21 O21 111.6(6) . . ?
O23 Si21 O22 111.9(5) . . ?
O21 Si21 O22 111.4(5) . . ?
O23 Si21 O24 108.3(6) . . ?
O21 Si21 O24 110.4(6) . . ?
O22 Si21 O24 102.9(5) . . ?
O23 Si21 Ca2 125.9(4) . . ?
O21 Si21 Ca2 122.3(4) . . ?
O22 Si21 Ca2 44.9(4) . . ?
O24 Si21 Ca2 58.1(4) . . ?
O23 Si21 Ca2 40.8(4) . 2 ?
O21 Si21 Ca2 71.4(4) . 2 ?
O22 Si21 Ca2 136.2(4) . 2 ?
O24 Si21 Ca2 117.3(4) . 2 ?
Ca2 Si21 Ca2 166.03(18) . 2 ?
O23 Si21 Ca4 47.1(4) . 2_545 ?
O21 Si21 Ca4 126.7(4) . 2_545 ?
O22 Si21 Ca4 121.9(4) . 2_545 ?
O24 Si21 Ca4 61.2(4) . 2_545 ?
Ca2 Si21 Ca4 98.21(13) . 2_545 ?
Ca2 Si21 Ca4 69.30(10) 2 2_545 ?
O26 Si22 O25 112.4(5) . . ?
O26 Si22 O27 110.5(6) . . ?
O25 Si22 O27 109.5(6) . . ?
O26 Si22 O24 110.4(5) . . ?
O25 Si22 O24 105.8(5) . . ?
O27 Si22 O24 108.0(5) . . ?
O26 Si22 Ca4 142.5(4) . 2_545 ?
O25 Si22 Ca4 40.4(4) . 2_545 ?
O27 Si22 Ca4 104.5(4) . 2_545 ?
O24 Si22 Ca4 69.6(4) . 2_545 ?
O26 Si22 Ca4 35.4(4) . . ?
O25 Si22 Ca4 109.3(4) . . ?
O27 Si22 Ca4 79.6(4) . . ?
O24 Si22 Ca4 138.9(4) . . ?
Ca4 Si22 Ca4 149.39(17) 2_545 . ?
Si21 O21 Sn1 121.7(6) . 2 ?
Si21 O21 Ca1 124.2(5) . 2 ?
Sn1 O21 Ca1 97.9(4) 2 2 ?
Si21 O22 Sn2 138.8(6) . . ?
Si21 O22 Ca2 106.0(5) . . ?
Sn2 O22 Ca2 108.5(5) . . ?
Si21 O23 Sn1 135.1(6) . 1_655 ?
Si21 O23 Ca2 112.6(5) . 2 ?
Sn1 O23 Ca2 101.3(4) 1_655 2 ?
Si21 O23 Ca4 107.8(5) . 2_545 ?
Sn1 O23 Ca4 93.5(4) 1_655 2_545 ?
Ca2 O23 Ca4 100.3(4) 2 2_545 ?
Si21 O24 Si22 127.6(6) . . ?
Si21 O24 Ca2 91.4(4) . . ?
Si22 O24 Ca2 135.7(5) . . ?
Si22 O25 Sn3 133.2(6) . . ?
Si22 O25 Ca4 113.0(5) . 2_545 ?
Sn3 O25 Ca4 105.5(4) . 2_545 ?
Si22 O26 Sn1 124.2(5) . 2 ?
Si22 O26 Ca4 121.0(5) . . ?
Sn1 O26 Ca4 112.1(4) 2 . ?
Si22 O27 Sn3 131.4(5) . 2_445 ?
O31 Si31 O32 114.5(5) . . ?
O31 Si31 O33 113.6(5) . . ?
O32 Si31 O33 112.9(6) . . ?
O31 Si31 O34 99.6(5) . . ?
O32 Si31 O34 109.0(5) . . ?
O33 Si31 O34 105.9(5) . . ?
O31 Si31 Ca3 41.7(4) . . ?
O32 Si31 Ca3 122.0(4) . . ?
O33 Si31 Ca3 125.1(4) . . ?
O34 Si31 Ca3 58.0(4) . . ?
O31 Si31 Ca3 139.0(4) . 2_545 ?
O32 Si31 Ca3 71.6(4) . 2_545 ?
O33 Si31 Ca3 41.5(4) . 2_545 ?
O34 Si31 Ca3 117.1(4) . 2_545 ?
Ca3 Si31 Ca3 166.07(17) . 2_545 ?
O31 Si31 Ca1 119.9(4) . 2_554 ?
O32 Si31 Ca1 125.6(4) . 2_554 ?
O33 Si31 Ca1 45.0(4) . 2_554 ?
O34 Si31 Ca1 60.9(4) . 2_554 ?
Ca3 Si31 Ca1 98.19(12) . 2_554 ?
Ca3 Si31 Ca1 69.29(10) 2_545 2_554 ?
O35 Si32 O37 112.4(6) . . ?
O35 Si32 O36 112.7(6) . . ?
O37 Si32 O36 111.4(6) . . ?
O35 Si32 O34 104.9(5) . . ?
O37 Si32 O34 107.7(5) . . ?
O36 Si32 O34 107.1(5) . . ?
O35 Si32 Ca1 40.6(4) . 2_554 ?
O37 Si32 Ca1 105.9(4) . 2_554 ?
O36 Si32 Ca1 141.4(4) . 2_554 ?
O34 Si32 Ca1 69.0(4) . 2_554 ?
O35 Si32 Ca1 110.2(4) . 1_554 ?
O37 Si32 Ca1 79.4(4) . 1_554 ?
O36 Si32 Ca1 37.7(4) . 1_554 ?
O34 Si32 Ca1 138.1(4) . 1_554 ?
Ca1 Si32 Ca1 150.54(17) 2_554 1_554 ?
Si31 O31 Sn3 134.7(6) . . ?
Si31 O31 Ca3 110.9(5) . . ?
Sn3 O31 Ca3 107.8(4) . . ?
Si31 O32 Sn4 124.8(6) . 2_545 ?
Si31 O32 Ca4 122.7(5) . 2_545 ?
Sn4 O32 Ca4 96.7(4) 2_545 2_545 ?
Si31 O33 Sn4 133.5(6) . 1_655 ?
Si31 O33 Ca3 111.4(5) . 2_545 ?
Sn4 O33 Ca3 100.3(4) 1_655 2_545 ?
Si31 O33 Ca1 109.7(5) . 2_554 ?
Sn4 O33 Ca1 95.3(4) 1_655 2_554 ?
Ca3 O33 Ca1 101.9(4) 2_545 2_554 ?
Si31 O34 Si32 127.6(6) . . ?
Si31 O34 Ca3 91.5(4) . . ?
Si32 O34 Ca3 135.4(5) . . ?
Si31 O34 Ca1 91.8(4) . 2_554 ?
Si32 O34 Ca1 81.4(4) . 2_554 ?
Ca3 O34 Ca1 122.6(3) . 2_554 ?
Si32 O35 Sn2 134.5(6) . 1_554 ?
Si32 O35 Ca1 112.7(5) . 2_554 ?
Sn2 O35 Ca1 106.2(5) 1_554 2_554 ?
Si32 O36 Sn4 128.7(6) . 2_545 ?
Si32 O36 Ca1 117.4(5) . 1_554 ?
Sn4 O36 Ca1 111.8(4) 2_545 1_554 ?
Si32 O37 Sn2 132.9(6) . 2_454 ?
O42 Si41 O41 116.1(5) . . ?
O42 Si41 O43 113.8(5) . . ?
O41 Si41 O43 111.1(6) . . ?
O42 Si41 O44 101.2(5) . . ?
O41 Si41 O44 107.4(5) . . ?
O43 Si41 O44 106.0(5) . . ?
O42 Si41 Ca4 42.6(4) . . ?
O41 Si41 Ca4 122.8(4) . . ?
O43 Si41 Ca4 126.2(4) . . ?
O44 Si41 Ca4 58.8(4) . . ?
O42 Si41 Ca4 138.5(4) . 2_445 ?
O41 Si41 Ca4 70.4(4) . 2_445 ?
O43 Si41 Ca4 40.8(4) . 2_445 ?
O44 Si41 Ca4 116.2(4) . 2_445 ?
Ca4 Si41 Ca4 166.39(18) . 2_445 ?
O42 Si41 Ca2 120.5(4) . 2_455 ?
O41 Si41 Ca2 123.4(4) . 2_455 ?
O43 Si41 Ca2 45.0(4) . 2_455 ?
O44 Si41 Ca2 61.1(4) . 2_455 ?
Ca4 Si41 Ca2 98.82(13) . 2_455 ?
Ca4 Si41 Ca2 68.80(10) 2_445 2_455 ?
O45 Si42 O44 106.8(5) . . ?
O45 Si42 O46 111.6(5) . . ?
O44 Si42 O46 107.0(5) . . ?
O45 Si42 O47 113.6(5) . . ?
O44 Si42 O47 108.1(5) . . ?
O46 Si42 O47 109.4(6) . . ?
O45 Si42 Ca2 40.9(4) . 2_455 ?
O44 Si42 Ca2 70.7(4) . 2_455 ?
O46 Si42 Ca2 141.5(4) . 2_455 ?
O47 Si42 Ca2 107.6(4) . 2_455 ?
O45 Si42 Ca2 108.4(4) . . ?
O44 Si42 Ca2 137.7(4) . . ?
O46 Si42 Ca2 37.2(4) . . ?
O47 Si42 Ca2 78.1(4) . . ?
Ca2 Si42 Ca2 149.05(17) 2_455 . ?
Si41 O41 Sn3 124.5(6) . 2_445 ?
Si41 O41 Ca3 120.4(5) . 2_445 ?
Sn3 O41 Ca3 96.8(4) 2_445 2_445 ?
Si41 O42 Sn4 134.6(6) . . ?
Si41 O42 Ca4 109.6(5) . . ?
Sn4 O42 Ca4 107.7(4) . . ?
Si41 O43 Sn3 131.4(6) . 1_455 ?
Si41 O43 Ca4 112.3(5) . 2_445 ?
Sn3 O43 Ca4 102.1(4) 1_455 2_445 ?
Si41 O43 Ca2 109.8(5) . 2_455 ?
Sn3 O43 Ca2 95.2(4) 1_455 2_455 ?
Ca4 O43 Ca2 101.5(4) 2_445 2_455 ?
Si42 O44 Si41 128.6(6) . . ?
Si42 O44 Ca4 136.7(5) . . ?
Si41 O44 Ca4 90.0(4) . . ?
Si42 O45 Sn1 135.6(6) . . ?
Si42 O45 Ca2 112.8(5) . 2_455 ?
Sn1 O45 Ca2 105.2(5) . 2_455 ?
Si42 O46 Sn3 127.8(6) . 2_445 ?
Si42 O46 Ca2 118.1(5) . . ?
Sn3 O46 Ca2 111.7(4) 2_445 . ?
Si42 O47 Sn1 132.8(5) . 2 ?
Si42 O47 H47 108(3) . . ?
Sn1 O47 H47 102(5) 2 . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag
O17 H17 O27  0.871(15) 1.78(2) 2.643(13) 169(9) 1_556 yes
O47 H47 O37  0.864(15) 1.87(4) 2.700(13) 160(10) 1_556 yes
 
_refine_diff_density_max    1.149
_refine_diff_density_min   -0.725
_refine_diff_density_rms    0.157



