
#=============================================================================
 data_global
#=============================================================================
 
 
_journal_name_full                   'Dalton Trans.'
 
#=============================================================================
 
#  SUBMISSION DETAILS
 
_publ_contact_author_name            'B. Marler'
_publ_contact_author_address            
;     
Dept. of Geology, Mineralogy and Geophysics, Ruhr University Bochum, 
D-44780 Bochum, Germany ; Tel: (+49) 234-32-23514
;
_publ_contact_author_email           bernd.marler@rub.de
_publ_contact_author_fax             ?
_publ_contact_author_phone           '(+49) 234-32-23514'
 
_publ_requested_journal              'Dalton Trans.'
 
#=============================================================================
 
# Definition of non standard CIF items (Reliability indices used in FULLPROF) 
 
loop_ 
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
#=============================================================================
 
#  TITLE AND AUTHOR LIST
 
_publ_section_title
; 
TOPOTACTIC CONDENSATION OF LAYER SILICATES WITH FERRIERITE-TYPE LAYERS FORMING 
POROUS TECTOSILICATES
;
_publ_section_title_footnote
;
;
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.
 
loop_
    _publ_author_name
    _publ_author_address
'Marler, B.'
; 
Dept. of Geology, Mineralogy and Geophysics, Ruhr University Bochum, 
D-44780 Bochum, Germany
;
'Wang, Y.'
; 
College of Chemistry and Molecular Engineering, Peking University, 
Beijing 100871,China
;
'Song, J.'
;
Beijing University of Chemical Technology, State Key Lab of Chemical 
Resource Engineering, Beijing 100029, China
;
'Gies, H.'
; 
Dept. of Geology, Mineralogy and Geophysics, Ruhr University Bochum, 
D-44780 Bochum, Germany
;
#=============================================================================
 
#  TEXT
 

_publ_section_abstract
; 
see article
;          

#=============================================================================
 
 
#  CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'RUB-48'
_chemical_formula_moiety          'C7.2 H25.2 P1.8 O38.8 Si16'
_chemical_formula_structural      ?
_chemical_formula_analytical      [Si16O35.2(OH)3.6](C4H12P)1.8
_chemical_formula_iupac           ?
_chemical_formula_sum             'C7.2 H25.2 N1.8 O38.8 Si16'
_chemical_formula_weight          1207.2
_chemical_melting_point           ?
_chemical_compound_source         ?       
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
si     6.29150   2.43860   3.03530  32.33370   1.98910   0.67850
       1.54100  81.69370   1.14070   0.24400   0.33000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o      3.04850  13.27710   2.28680   5.70110   1.54630   0.32390
       0.86700  32.90890   0.25080   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.28300   0.43400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c      2.31000  20.84390   1.02000  10.20750   1.58860   0.56870
       0.86500  51.65120   0.21560   0.01700   0.00900
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
#  POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       10.764(2)
_cell_length_b                       14.001(2)
_cell_length_c                       7.407(1)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     99.33810
_cell_angle_gamma                    90.00000
_cell_volume                         1101.5(3)
_cell_formula_units_Z                1
_cell_measurement_temperature        298
_cell_special_details
; ?
;

 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting                         
;                        glass capillary
;
_pd_spec_mount_mode               'transmission'
_pd_spec_shape                    'cylinder' 
_pd_char_particle_morphology      'plates'
_pd_char_colour                   white
 
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       'none'
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'

 
#=============================================================================
 
#  EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          298(2)
_diffrn_source                      'X-ray tube'
_diffrn_radiation_type              'Cu K\a1' 
_diffrn_source_target               Cu
_diffrn_radiation_monochromator      'Ge(111)'
_diffrn_measurement_device_type      'Siemens D5000'
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     ?
_diffrn_detector_type                'Braun PSD'
_pd_meas_scan_method                 'step'
_pd_meas_special_details
;  ?
;

_diffrn_radiation_wavelength        1.5406
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         11111
_pd_meas_2theta_range_min         3.04700
_pd_meas_2theta_range_max         90.22600
_pd_meas_2theta_range_inc         0.007847
 
#=============================================================================
 
#  REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; ?
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'pseudo-Voigt'
_pd_proc_ls_background_function   'background points'
_pd_proc_ls_pref_orient_corr
;                                 'none'
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.4690
_pd_proc_ls_prof_wR_factor               4.6196
_pd_proc_ls_prof_wR_expected             3.3242
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               14.7491
_pd_proc_ls_prof_cwR_factor              14.4027
_pd_proc_ls_prof_cwR_expected            10.3640
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 1.9312
_pd_proc_ls_prof_echi2                1.9312
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 5.1114
_refine_ls_number_reflns                  1023
_refine_ls_number_parameters                63
_refine_ls_number_restraints                79
_refine_ls_goodness_of_fit_all             1.39
_refine_ls_shift/su_max                   0.02
_refine_ls_hydrogen_treatment             none
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                3.0580
_pd_proc_2theta_range_max               90.2370
_pd_proc_2theta_range_inc              0.007847
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    0
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
#  ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Si1   0.7987(4)   0.9505(3)   0.3140(7)   0.0189(4)   1.00000    Uiso Si  
 Si2   0.4577(6)   0.75000     0.5292(8)   0.0189(4)   1.00000    Uiso Si  
 Si3   0.6316(4)   0.0490(3)   0.9945(6)   0.0189(4)   1.00000    Uiso Si  
 Si4   0.4569(6)   0.75000     0.9402(8)   0.0189(4)   1.00000    Uiso Si  
 Si51   0.6337(6)   0.0479(5)   0.5712(9)   0.0189(4)   0.594(4)   Uiso Si  
 Si52   0.7182(7)   0.0762(5)   0.6150(10)  0.0189(4)   0.406(4)   Uiso Si  
 Si6   0.3378(6)   0.25000     0.7148(8)   0.0189(4)   1.00000    Uiso Si  
 O1   0.6159(8)   0.1565(4)   0.5496(14)  0.0463(11)  1.00000    Uiso O   
 O2   0.50000     0.50000     0.00000     0.0463(11)  1.00000    Uiso O   
 O3   0.7597(8)   0.8405(4)   0.2968(15)  0.0463(11)  1.00000    Uiso O   
 O4   0.6304(9)   0.1595(4)   0.0337(14)  0.0463(11)  1.00000    Uiso O   
 O5   0.6680(8)   0.0324(7)   0.7906(8)   0.0463(11)  1.00000    Uiso O   
 O6   0.9508(6)   0.9577(6)   0.3526(13)  0.0463(11)  1.00000    Uiso O   
 O7   0.5861(9)   0.75000     0.4511(14)  0.0463(11)  1.00000    Uiso O   
 O8   0.5816(9)   0.75000     0.0862(12)  0.0463(11)  1.00000    Uiso O   
 O9   0.5195(10)  0.75000     0.7498(9)   0.0463(11)  1.00000    Uiso O   
 O10   0.7377(8)  -0.0081(6)   0.4850(11)  0.0463(11)  1.00000    Uiso O   
 O11   0.7413(9)  -0.0012(6)   0.1271(10)  0.0463(11)  1.00000    Uiso O   
 O12   0.50000     0.50000     0.50000     0.0463(11)  0.594(8)   Uiso O   
 P1  -0.0171(7)   0.75000     0.8552(10)  0.104(5)    0.905(7)   Uiso P   
 C1  -0.1219(10)  0.6470(6)   0.8657(17)  0.104(5)    1.358(3)   Uiso C   
 C2   0.1031(12)  0.75000     1.0565(15)  0.104(5)    1.358(7)   Uiso C   
 C3   0.0845(14)  0.75000     0.6756(19)  0.104(5)    1.358(7)   Uiso C   
 OH2  -0.1390(10)  0.1124(12)  0.688(2)    0.0463(11)  0.460(4)   Uiso O   
 
# The occupancy factors of the carbon atoms were adjusted to account also 
# for the scattering power of the hydrogen atoms bonded to the carbon 
# atoms (CH3-groups).  
 
#=============================================================================
 
#  DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
 
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   Si3   3.059(6)      1_564 ?
Si1   Si51  3.121(9)      1_565 ?
Si1   Si52  3.073(9)      1_565 ?
Si1   Si6   3.160(5)      2_656 ?
Si1   O3    1.596(7)          . ?
Si1   O6    1.619(8)          . ?
Si1   O10   1.625(10)     1_565 ?
Si1   O11   1.574(9)      1_565 ?
Si2   Si4   3.046(9)          . ?
Si2   Si51  3.048(7)      2_656 ?
Si2   Si51  3.048(7)      3_666 ?
Si2   Si52  3.161(8)      2_656 ?
Si2   Si52  3.161(8)      3_666 ?
Si2   Si6   3.066(9)      2_656 ?
Si2   O1    1.591(7)      2_656 ?
Si2   O1    1.591(7)      3_666 ?
Si2   O7    1.583(12)         . ?
Si2   O9    1.661(9)          . ?
Si3   Si1   3.059(6)      1_546 ?
Si3   Si3   3.161(6)      3_657 ?
Si3   Si4   3.035(5)      2_647 ?
Si3   Si51  3.139(8)          . ?
Si3   Si52  3.125(9)          . ?
Si3   O2    1.580(4)      2_646 ?
Si3   O4    1.575(7)      1_556 ?
Si3   O5    1.637(8)          . ?
Si3   O11   1.574(9)      1_556 ?
Si4   Si2   3.046(9)          . ?
Si4   Si3   3.035(5)      2_657 ?
Si4   Si3   3.035(5)      3_667 ?
Si4   Si6   3.095(8)      2_657 ?
Si4   O4    1.608(9)      2_656 ?
Si4   O4    1.608(9)      3_666 ?
Si4   O8    1.581(10)     1_556 ?
Si4   O9    1.659(11)         . ?
Si51  Si1   3.121(9)      1_545 ?
Si51  Si2   3.048(7)      2_646 ?
Si51  Si3   3.139(8)          . ?
Si51  Si51  3.196(9)      3_656 ?
Si51  Si52  0.997(10)         . ?
Si51  O1    1.538(9)          . ?
Si51  O5    1.622(9)          . ?
Si51  O10   1.584(11)         . ?
Si51  O12   1.598(6)      2_646 ?
Si51  OH2   2.620(13)     1_655 ?
Si52  Si1   3.073(9)      1_545 ?
Si52  Si2   3.161(8)      2_646 ?
Si52  Si3   3.125(9)          . ?
Si52  Si51  0.997(10)         . ?
Si52  O1    1.593(10)         . ?
Si52  O5    1.609(11)         . ?
Si52  O10   1.559(11)         . ?
Si52  O12   2.594(7)      2_646 ?
Si52  OH2   1.626(13)     1_655 ?
Si6   Si1   3.160(5)      2_646 ?
Si6   Si1   3.160(5)      3_666 ?
Si6   Si2   3.066(9)      2_646 ?
Si6   Si4   3.095(8)      2_647 ?
Si6   O3    1.639(8)      2_646 ?
Si6   O3    1.639(8)      3_666 ?
Si6   O7    1.584(13)     2_646 ?
Si6   O8    1.584(10)     2_646 ?
O1    Si2   1.591(7)      2_646 ?
O1    Si51  1.538(9)          . ?
O1    Si52  1.593(10)         . ?
O1    O1    2.618(8)      4_555 ?
O1    O5    2.489(11)         . ?
O1    O7    2.537(12)     2_646 ?
O1    O9    2.776(11)     2_646 ?
O1    O10   2.732(11)         . ?
O1    O12   2.519(6)      2_646 ?
O1    OH2   2.741(14)     1_655 ?
O2    Si3   1.580(4)      2_656 ?
O2    Si3   1.580(4)      4_554 ?
O2    O4    2.628(7)      2_655 ?
O2    O4    2.628(7)      4_555 ?
O2    O5    2.606(8)      2_656 ?
O2    O5    2.606(8)      4_554 ?
O2    O11   2.615(9)      2_655 ?
O2    O11   2.615(9)      4_555 ?
O3    Si1   1.596(7)          . ?
O3    Si6   1.639(8)      2_656 ?
O3    O3    2.534(8)      4_565 ?
O3    O6    2.611(10)         . ?
O3    O7    2.664(13)         . ?
O3    O8    2.597(11)         . ?
O3    O10   2.569(12)     1_565 ?
O3    O11   2.540(11)     1_565 ?
O4    Si3   1.575(7)      1_554 ?
O4    Si4   1.608(9)      2_646 ?
O4    O2    2.628(7)      2_645 ?
O4    O4    2.534(8)      4_555 ?
O4    O5    2.609(12)     1_554 ?
O4    O8    2.635(12)     2_645 ?
O4    O9    2.761(13)     2_646 ?
O4    O11   2.588(11)         . ?
O5    Si3   1.637(8)          . ?
O5    Si51  1.622(9)          . ?
O5    Si52  1.609(11)         . ?
O5    O1    2.489(11)         . ?
O5    O2    2.606(8)      2_646 ?
O5    O4    2.609(12)     1_556 ?
O5    O10   2.561(11)         . ?
O5    O11   2.533(9)      1_556 ?
O5    O12   2.617(7)      2_646 ?
O5    OH2   2.581(16)     1_655 ?
O6    Si1   1.619(8)          . ?
O6    O3    2.611(10)         . ?
O6    O6    2.558(12)     3_776 ?
O6    O10   2.680(12)     1_565 ?
O6    O11   2.643(11)     1_565 ?
O6    OH2   2.314(15)     3_666 ?
O7    Si2   1.583(12)         . ?
O7    Si6   1.584(13)     2_656 ?
O7    O1    2.537(12)     2_656 ?
O7    O1    2.537(12)     3_666 ?
O7    O3    2.664(13)         . ?
O7    O3    2.664(13)     4_565 ?
O7    O8    2.695(14)         . ?
O7    O9    2.434(13)         . ?
O8    Si4   1.581(10)     1_554 ?
O8    Si6   1.584(10)     2_656 ?
O8    O3    2.597(11)         . ?
O8    O3    2.597(11)     4_565 ?
O8    O4    2.635(12)     2_655 ?
O8    O4    2.635(12)     3_665 ?
O8    O7    2.695(14)         . ?
O8    O9    2.473(11)     1_554 ?
O9    Si2   1.661(9)          . ?
O9    Si4   1.659(11)         . ?
O9    O1    2.776(11)     2_656 ?
O9    O1    2.776(11)     3_666 ?
O9    O4    2.761(13)     2_656 ?
O9    O4    2.761(13)     3_666 ?
O9    O7    2.434(13)         . ?
O9    O8    2.473(11)     1_556 ?
O10   Si1   1.625(10)     1_545 ?
O10   Si51  1.584(11)         . ?
O10   Si52  1.559(11)         . ?
O10   O1    2.732(11)         . ?
O10   O3    2.569(12)     1_545 ?
O10   O5    2.561(11)         . ?
O10   O6    2.680(12)     1_545 ?
O10   O11   2.659(11)         . ?
O10   O12   2.581(9)      2_646 ?
O10   OH2   2.494(17)     1_655 ?
O11   Si1   1.574(9)      1_545 ?
O11   Si3   1.574(9)      1_554 ?
O11   O2    2.615(9)      2_645 ?
O11   O3    2.540(11)     1_545 ?
O11   O4    2.588(11)         . ?
O11   O5    2.533(9)      1_554 ?
O11   O6    2.643(11)     1_545 ?
O11   O10   2.659(11)         . ?
O12   Si51  1.598(6)      2_656 ?
O12   Si51  1.598(6)      4_555 ?
O12   Si52  2.594(7)      2_656 ?
O12   Si52  2.594(7)      4_555 ?
O12   O1    2.519(6)      2_656 ?
O12   O1    2.519(6)      4_555 ?
O12   O5    2.617(7)      2_656 ?
O12   O5    2.617(7)      4_555 ?
O12   O10   2.581(9)      2_656 ?
O12   O10   2.581(9)      4_555 ?
P1    C1    1.840(11)         . ?
P1    C1    1.840(11)     4_565 ?
P1    C2    1.809(13)         . ?
P1    C3    1.854(18)         . ?
C1    P1    1.840(11)         . ?
C1    C1    2.884(12)     4_565 ?
C1    C2    2.972(14)         . ?
C1    C3    3.164(18)         . ?
C2    P1    1.809(13)         . ?
C2    C1    2.972(14)         . ?
C2    C1    2.972(14)     4_565 ?
C2    C3    2.796(18)         . ?
C2    OH2   2.684(17)     2_557 ?
C2    OH2   2.684(17)     3_567 ?
C3    P1    1.854(18)         . ?
C3    C1    3.164(18)         . ?
C3    C1    3.164(18)     4_565 ?
C3    C2    2.796(18)         . ?
OH2    Si51  2.620(13)     1_455 ?
OH2    Si52  1.626(13)     1_455 ?
OH2    O1    2.741(14)     1_455 ?
OH2    O5    2.581(16)     1_455 ?
OH2    O6    2.314(15)     3_666 ?
OH2    O10   2.494(17)     1_455 ?
OH2    C2    2.684(17)     2_547 ?

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
 O3   Si1  O6   108.6(7)       5_555    6_555 ?
 O3   Si1  O10  105.8(8)       5_555    7_565 ?
 O3   Si1  O11  106.5(8)       5_555    8_565 ?
 O6   Si1  O10  111.4(8)       6_555    7_565 ?
 O6   Si1  O11  111.7(8)       6_555    8_565 ?
 O10  Si1  O11  112.4(8)       7_565    8_565 ?
 O1   Si2  O1   110.7(6)       7_666    8_666 ?
 O1   Si2  O7   106.2(9)       7_666    9_555 ?
 O1   Si2  O9   117.2(8)       7_666   10_555 ?
 O1   Si2  O7   106.2(9)       8_666    9_555 ?
 O1   Si2  O9   117.2(8)       8_666   10_555 ?
 O7   Si2  O9   97.2(9)        9_555   10_555 ?
 O2   Si3  O4   112.8(5)       6_656    7_556 ?
 O2   Si3  O5   108.2(6)       6_656    8_555 ?
 O2   Si3  O11  112.0(7)       6_656    9_556 ?
 O4   Si3  O5   108.7(8)       7_556    8_555 ?
 O4   Si3  O11  110.6(8)       7_556    9_556 ?
 O5   Si3  O11  104.2(7)       8_555    9_556 ?
 O4   Si4  O4   104.0(6)       5_666    6_666 ?
 O4   Si4  O8   111.4(9)       5_666    7_556 ?
 O4   Si4  O9   115.4(9)       5_666    8_555 ?
 O4   Si4  O8   111.4(9)       6_666    7_556 ?
 O4   Si4  O9   115.4(9)       6_666    8_555 ?
 O8   Si4  O9   99.5(8)        7_556    8_555 ?
 O1   Si5  O5   103.9(8)       6_555    7_555 ?
 O1   Si5  O10  122.1(9)       6_555    8_555 ?
 O1   Si5  O12  106.9(6)       6_555    9_656 ?
 O1   Si5  OH2  77.7(7)        6_555   10_655 ?
 O5   Si5  O10  106.1(8)       7_555    8_555 ?
 O5   Si5  O12  108.7(5)       7_555    9_656 ?
 O5   Si5  OH2  70.5(7)        7_555   10_655 ?
 O10  Si5  O12  108.5(7)       8_555    9_656 ?
 O10  Si5  OH2  67.7(8)        8_555   10_655 ?
 O12  Si5  OH2  175.3(8)       9_656   10_655 ?
 O1  Si52  O5   102.0(8)       5_555    6_555 ?
 O1  Si52  O10  120.1(9)       5_555    7_555 ?
 O1  Si52  O12  69.3(5)        5_555    8_656 ?
 O1  Si52  OH2  116.8(10)      5_555    9_655 ?
 O5  Si52  O10  107.9(9)       6_555    7_555 ?
 O5  Si52  O12  72.8(5)        6_555    8_656 ?
 O5  Si52  OH2  105.9(11)      6_555    9_655 ?
 O10 Si52  O12  72.0(5)        7_555    8_656 ?
 O10 Si52  OH2  103.1(11)      7_555    9_655 ?
 O12 Si52  OH2  173.9(8)       8_656    9_655 ?