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_common             'RUB-36'
_chemical_formula_moiety          'C24 H68 N4 O76 Si36'
_chemical_formula_structural      ?
_chemical_formula_analytical      [Si36O72(OH)4](C6H16N)4
_chemical_formula_iupac           ?
_chemical_formula_sum             'C24 H68 N4 O76 Si36'
_chemical_formula_weight          2639.9
_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   0.07200   0.07100
 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   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n     12.21260   0.00570   3.13220   9.89330   2.01250  28.99750
       1.16630   0.58260 -11.52900   0.00400   0.00300
 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   0.00200   0.00200
 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                Orthorhombic
_symmetry_space_group_name_H-M       'P n 21 a'
_symmetry_space_group_name_Hall      'P -2ac -2n'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x+1/2,y+1/2,z+1/2'
'-x,y+1/2,-z'
'x+1/2,y,-z+1/2'
 
_cell_length_a                       22.239(2)
_cell_length_b                       14.025(2)
_cell_length_c                       7.391(1)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    90.00000
_cell_volume                         2305.2(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    1.899
_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.
;
?
;

_diffrn_ambient_temperature            298(2)
_diffrn_source                    'synchrotron' 
_diffrn_radiation_type           synchrotron
_diffrn_source_target                ? 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      'Beamline B2, Hasylab' 
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     ?
_diffrn_detector_type                ?   # make or model of detector
_pd_meas_scan_method                 step  
_pd_meas_special_details
;  ?
;

_diffrn_radiation_wavelength     1.131406

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         14834
_pd_meas_2theta_range_min         5.51800
_pd_meas_2theta_range_max         50.01700
_pd_meas_2theta_range_inc         0.002999
 
#=============================================================================
 
# 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                8.4764
_pd_proc_ls_prof_wR_factor              11.0099
_pd_proc_ls_prof_wR_expected             6.7584
 
#  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               16.4706
_pd_proc_ls_prof_cwR_factor              17.9641
_pd_proc_ls_prof_cwR_expected            11.0272
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.6539
_pd_proc_ls_prof_echi2                2.7472
 

#  Items related to LS refinement
 
_refine_ls_R_I_factor                   6.4717
_refine_ls_number_reflns                   562
_refine_ls_number_parameters               109
_refine_ls_number_restraints               122
_refine_ls_goodness_of_fit_all             1.67
_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                5.5237
_pd_proc_2theta_range_max               50.0227
_pd_proc_2theta_range_inc              0.002999
_pd_proc_wavelength                    1.131406
 
_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    -
_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
 Si11   0.1709(2)   0.2638(6)   0.0599(7)   0.0138(4)   1.00000    Uiso Si  
 Si21   0.1117(3)   0.4689(5)   0.0595(9)   0.0138(4)   1.00000    Uiso Si  
 Si22   0.3984(3)   0.5656(5)   0.5672(9)   0.0138(4)   1.00000    Uiso Si  
 Si31   0.2726(3)   0.2719(6)   0.3432(7)   0.0138(4)   1.00000    Uiso Si  
 Si34   0.2651(3)   0.2670(6)   0.7651(7)   0.0138(4)   1.00000    Uiso Si  
 Si41   0.3201(3)   0.4737(5)   0.2634(9)   0.0138(4)   1.00000    Uiso Si  
 Si42   0.1889(3)   0.5668(5)   0.7614(9)   0.0138(4)   1.00000    Uiso Si  
 Si44   0.3047(2)   1.0647(4)   0.8562(7)   0.0138(4)   1.00000    Uiso Si  
 Si45   0.1875(3)   0.9745(5)   0.3468(9)   0.0138(4)   1.00000    Uiso Si  
 O11   0.0305(4)   1.0551(13)  0.073(3)    0.0252(10)  1.00000    Uiso O   
 O12   0.4597(3)   0.9593(12)  0.570(3)    0.0252(10)  1.00000    Uiso O   
 O21   0.2528(4)   0.2687(18)  0.5512(8)   0.0252(10)  1.00000    Uiso O   
 O31   0.1275(6)   0.3545(6)   0.041(2)    0.0252(10)  1.00000    Uiso O   
 O32   0.3748(6)   0.6754(7)   0.582(2)    0.0252(10)  1.00000    Uiso O   
 O41   0.2144(4)   0.2732(17)  0.2225(12)  0.0252(10)  1.00000    Uiso O   
 O44   0.2051(4)   0.2646(18)  0.8754(11)  0.0252(10)  1.00000    Uiso O   
 O51   0.2591(4)   0.5258(11)  0.317(2)    0.0252(10)  1.00000    Uiso O   
 O52   0.2531(4)   0.5267(12)  0.800(2)    0.0252(10)  1.00000    Uiso O   
 O61   0.1694(6)   0.5527(14)  0.5545(9)   0.0252(10)  1.00000    Uiso O   
 O62   0.3322(7)   0.4836(14)  0.0526(8)   0.0252(10)  1.00000    Uiso O   
 O71   0.1476(5)   0.5136(11)  0.2265(17)  0.0252(10)  1.00000    Uiso O   
 O72   0.3696(5)   0.5076(11)  0.7348(17)  0.0252(10)  1.00000    Uiso O   
 O74   0.1269(6)   1.0246(12)  0.8773(15)  0.0252(10)  1.00000    Uiso O   
 O75   0.3651(6)   0.0224(12)  0.3816(16)  0.0252(10)  1.00000    Uiso O   
 O81   0.3165(6)   0.3594(6)   0.315(3)    0.0252(10)  1.00000    Uiso O   
 O82   0.1877(6)   0.6806(6)   0.809(3)    0.0252(10)  1.00000    Uiso O   
 O83   0.3078(6)   1.1759(6)   0.799(2)    0.0252(10)  1.00000    Uiso O   
 O84   0.1960(7)   0.8597(6)   0.316(2)    0.0252(10)  1.00000    Uiso O   
 N1   0.4856(3)   0.7254(6)   0.0699(11)  0.357(6)    1.00000    Uiso N   
 C1   0.4900(7)   0.7945(15) -0.085(2)    0.357(6)    1.33333    Uiso C   
 C2   0.5399(6)   0.762(2)    0.1659(14)  0.357(6)    1.33333    Uiso C   
 C3   0.5357(10)  0.782(3)    0.3713(15)  0.357(6)    1.50000    Uiso C   
 C4   0.5494(7)   0.775(2)   -0.182(2)    0.357(6)    1.50000    Uiso C   
 C5   0.4982(11)  0.6212(7)   0.038(4)    0.357(6)    1.50000    Uiso C   
 C6   0.4215(5)   0.750(2)    0.106(3)    0.357(6)    1.50000    Uiso C   

# The occupancy factors of the carbon atoms were adjusted to account also 
# for the scattering power of the hydrogen atoms bonded to the particular 
# carbon atom (CH2- or 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
Si11  Si21  3.164(11)         . ?
Si11  Si22  3.179(10)     2_544 ?
Si11  Si31  3.084(8)          . ?
Si11  Si34  3.023(8)      1_554 ?
Si11  O31   1.603(13)         . ?
Si11  O32   1.611(13)     2_544 ?
Si11  O41   1.548(10)         . ?
Si11  O44   1.561(10)     1_554 ?
Si21  Si11  3.164(11)         . ?
Si21  Si42  3.112(10)     1_554 ?
Si21  Si44  3.173(8)      2_544 ?
Si21  O12   1.595(10)     2_544 ?
Si21  O31   1.648(11)         . ?
Si21  O71   1.598(14)         . ?
Si21  O75   1.599(15)     2_554 ?
Si22  Si11  3.179(10)     2_555 ?
Si22  Si41  3.120(10)         . ?
Si22  Si45  3.091(10)     2_545 ?
Si22  O11   1.589(11)     2_545 ?
Si22  O32   1.631(12)         . ?
Si22  O72   1.614(15)         . ?
Si22  O74   1.618(14)     2_544 ?
Si31  Si11  3.084(8)          . ?
Si31  Si34  3.123(7)          . ?
Si31  Si41  3.078(11)         . ?
Si31  Si42  3.062(11)     2_544 ?
Si31  O21   1.600(8)          . ?
Si31  O41   1.572(11)         . ?
Si31  O81   1.582(13)         . ?
Si31  O82   1.576(13)     2_544 ?
Si34  Si11  3.023(8)      1_556 ?
Si34  Si31  3.123(7)          . ?
Si34  Si44  3.046(10)     1_545 ?
Si34  Si45  3.154(11)     2_545 ?
Si34  O21   1.605(8)          . ?
Si34  O44   1.564(11)         . ?
Si34  O83   1.612(13)     1_545 ?
Si34  O84   1.606(14)     2_545 ?
Si41  Si22  3.120(10)         . ?
Si41  Si31  3.078(11)         . ?
Si41  Si44  3.131(8)      2_544 ?
Si41  Si45  3.084(9)      2_544 ?
Si41  O51   1.591(13)         . ?
Si41  O62   1.587(9)          . ?
Si41  O74   1.615(15)     2_544 ?
Si41  O81   1.650(12)         . ?
Si42  Si21  3.112(10)     1_556 ?
Si42  Si31  3.062(11)     2_555 ?
Si42  Si44  2.998(8)      2_544 ?
Si42  Si45  3.103(10)     2_545 ?
Si42  O52   1.561(12)         . ?
Si42  O61   1.602(10)         . ?
Si42  O75   1.618(15)     2_555 ?
Si42  O82   1.635(12)         . ?
Si44  Si21  3.173(8)      2_555 ?
Si44  Si34  3.046(10)     1_565 ?
Si44  Si41  3.131(8)      2_555 ?
Si44  Si42  2.998(8)      2_555 ?
Si44  O51   1.547(11)     2_555 ?
Si44  O61   1.584(10)     2_555 ?
Si44  O71   1.599(14)     2_555 ?
Si44  O83   1.617(11)         . ?
Si45  Si22  3.091(10)     2_554 ?
Si45  Si34  3.154(11)     2_554 ?
Si45  Si41  3.084(9)      2_555 ?
Si45  Si42  3.103(10)     2_554 ?
Si45  O52   1.549(13)     2_554 ?
Si45  O62   1.588(10)     2_555 ?
Si45  O72   1.585(14)     2_554 ?
Si45  O84   1.637(11)         . ?
O11   Si22  1.589(11)     2_554 ?
O11   O12   2.32(2)       4_455 ?
O11   O32   2.699(18)     2_554 ?
O11   O72   2.610(18)     2_554 ?
O11   O74   2.621(19)     1_554 ?
O12   Si21  1.595(10)     2_555 ?
O12   O11   2.32(2)       4_555 ?
O12   O31   2.443(17)     2_555 ?
O12   O71   2.759(17)     2_555 ?
O12   O75   2.674(19)     1_565 ?
O21   Si31  1.600(8)          . ?
O21   Si34  1.605(8)          . ?
O21   O41   2.576(11)         . ?
O21   O44   2.621(11)         . ?
O21   O81   2.58(2)           . ?
O21   O82   2.55(2)       2_544 ?
O21   O83   2.558(19)     1_545 ?
O21   O84   2.599(19)     2_545 ?
O31   Si11  1.603(13)         . ?
O31   Si21  1.648(11)         . ?
O31   O12   2.443(17)     2_544 ?
O31   O32   2.531(13)     2_544 ?
O31   O41   2.614(18)         . ?
O31   O44   2.463(20)     1_554 ?
O31   O71   2.657(18)         . ?
O31   O75   2.638(19)     2_554 ?
O32   Si11  1.611(13)     2_555 ?
O32   Si22  1.631(12)         . ?
O32   O11   2.699(18)     2_545 ?
O32   O31   2.531(13)     2_555 ?
O32   O41   2.626(19)     2_555 ?
O32   O44   2.656(19)     2_554 ?
O32   O72   2.613(18)         . ?
O32   O74   2.601(19)     2_544 ?
O41   Si11  1.548(10)         . ?
O41   Si31  1.572(11)         . ?
O41   O21   2.576(11)         . ?
O41   O31   2.614(18)         . ?
O41   O32   2.626(19)     2_544 ?
O41   O44   2.576(12)     1_554 ?
O41   O81   2.662(19)         . ?
O41   O82   2.614(19)     2_544 ?
O44   Si11  1.561(10)     1_556 ?
O44   Si34  1.564(11)         . ?
O44   O21   2.621(11)         . ?
O44   O31   2.463(20)     1_556 ?
O44   O32   2.656(19)     2_545 ?
O44   O41   2.576(12)     1_556 ?
O44   O83   2.661(19)     1_545 ?
O44   O84   2.61(2)       2_545 ?
O51   Si41  1.591(13)         . ?
O51   Si44  1.547(11)     2_544 ?
O51   O61   2.684(16)         . ?
O51   O62   2.610(17)         . ?
O51   O71   2.574(15)         . ?
O51   O74   2.574(16)     2_544 ?
O51   O81   2.660(17)         . ?
O51   O83   2.581(17)     2_544 ?
O52   Si42  1.561(12)         . ?
O52   Si45  1.549(13)     2_545 ?
O52   O61   2.625(16)         . ?
O52   O62   2.635(17)     1_556 ?
O52   O72   2.649(15)         . ?
O52   O75   2.698(16)     2_555 ?
O52   O82   2.604(18)         . ?
O52   O84   2.604(19)     2_545 ?
O61   Si42  1.602(10)         . ?
O61   Si44  1.584(10)     2_544 ?
O61   O51   2.684(16)         . ?
O61   O52   2.625(16)         . ?
O61   O71   2.532(15)         . ?
O61   O75   2.572(15)     2_555 ?
O61   O82   2.63(2)           . ?
O61   O83   2.609(19)     2_544 ?
O62   Si41  1.587(9)          . ?
O62   Si45  1.588(10)     2_544 ?
O62   O51   2.610(17)         . ?
O62   O52   2.635(17)     1_554 ?
O62   O72   2.514(15)     1_554 ?
O62   O74   2.630(15)     2_544 ?
O62   O81   2.63(2)           . ?
O62   O84   2.544(19)     2_544 ?
O71   Si21  1.598(14)         . ?
O71   Si44  1.599(14)     2_544 ?
O71   O12   2.759(17)     2_544 ?
O71   O31   2.657(18)         . ?
O71   O51   2.574(15)         . ?
O71   O61   2.532(15)         . ?
O71   O75   2.568(17)     2_554 ?
O71   O83   2.540(18)     2_544 ?
O72   Si22  1.614(15)         . ?
O72   Si45  1.585(14)     2_545 ?
O72   O11   2.610(18)     2_545 ?
O72   O32   2.613(18)         . ?
O72   O52   2.649(15)         . ?
O72   O62   2.514(15)     1_556 ?
O72   O74   2.654(17)     2_544 ?
O72   O84   2.606(18)     2_545 ?
O74   Si22  1.618(14)     2_555 ?
O74   Si41  1.615(15)     2_555 ?
O74   O11   2.621(19)     1_556 ?
O74   O32   2.601(19)     2_555 ?
O74   O51   2.574(16)     2_555 ?
O74   O62   2.630(15)     2_555 ?
O74   O72   2.654(17)     2_555 ?
O74   O81   2.677(19)     2_555 ?
O75   Si21  1.599(15)     2_545 ?
O75   Si42  1.618(15)     2_544 ?
O75   O12   2.674(19)     1_545 ?
O75   O31   2.638(19)     2_545 ?
O75   O52   2.698(16)     2_544 ?
O75   O61   2.572(15)     2_544 ?
O75   O71   2.568(17)     2_545 ?
O75   O82   2.567(19)     2_544 ?
O81   Si31  1.582(13)         . ?
O81   Si41  1.650(12)         . ?
O81   O21   2.58(2)           . ?
O81   O41   2.662(19)         . ?
O81   O51   2.660(17)         . ?
O81   O62   2.63(2)           . ?
O81   O74   2.677(19)     2_544 ?
O81   O82   2.510(12)     2_544 ?
O82   Si31  1.576(13)     2_555 ?
O82   Si42  1.635(12)         . ?
O82   O21   2.55(2)       2_555 ?
O82   O41   2.614(19)     2_555 ?
O82   O52   2.604(18)         . ?
O82   O61   2.63(2)           . ?
O82   O75   2.567(19)     2_555 ?
O82   O81   2.510(12)     2_555 ?
O83   Si34  1.612(13)     1_565 ?
O83   Si44  1.617(11)         . ?
O83   O21   2.558(19)     1_565 ?
O83   O44   2.661(19)     1_565 ?
O83   O51   2.581(17)     2_555 ?
O83   O61   2.609(19)     2_555 ?
O83   O71   2.540(18)     2_555 ?
O83   O84   2.582(12)     2_555 ?
O84   Si34  1.606(14)     2_554 ?
O84   Si45  1.637(11)         . ?
O84   O21   2.599(19)     2_554 ?
O84   O44   2.61(2)       2_554 ?
O84   O52   2.604(19)     2_554 ?
O84   O62   2.544(19)     2_555 ?
O84   O72   2.606(18)     2_554 ?
O84   O83   2.582(12)     2_544 ?
N1    C1    1.503(19)         . ?
N1    C2    1.492(17)         . ?
N1    C3    2.61(2)           . ?
N1    C4    2.442(18)         . ?
N1    C5    1.507(14)         . ?
N1    C6    1.491(15)         . ?
C1    N1    1.503(19)         . ?
C1    C2    2.209(20)         . ?
C1    C4    1.53(2)           . ?
C1    C5    2.60(2)           . ?
C1    C6    2.17(2)           . ?
C2    N1    1.492(17)         . ?
C2    C1    2.209(20)         . ?
C2    C3    1.547(18)         . ?
C2    C4    2.586(18)         . ?
C2    C5    2.38(3)           . ?
C2    C6    2.675(18)         . ?
C3    N1    2.61(2)           . ?
C3    C2    1.547(18)         . ?
C3    C6    3.24(3)           . ?
C4    N1    2.442(18)         . ?
C4    C1    1.53(2)           . ?
C4    C2    2.586(18)         . ?
C4    C5    2.93(3)           . ?
C5    N1    1.507(14)         . ?
C5    C1    2.60(2)           . ?
C5    C2    2.38(3)           . ?
C5    C4    2.93(3)           . ?
C5    C6    2.53(3)           . ?
C6    N1    1.491(15)         . ?
C6    C1    2.17(2)           . ?
C6    C2    2.675(18)         . ?
C6    C3    3.24(3)           . ?
C6    C5    2.53(3)           . ?

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
 O31 Si11  O32  103.9(10)      5_555    6_655 ?
 O31 Si11  O41  112.1(13)      5_555    7_555 ?
 O31 Si11  O44  102.2(12)      5_555    8_554 ?
 O32 Si11  O41  112.4(13)      6_655    7_555 ?
 O32 Si11  O44  113.7(13)      6_655    8_554 ?
 O41 Si11  O44  111.9(9)       7_555    8_554 ?
 O12 Si21  O31  97.7(10)       4_655    5_555 ?
 O12 Si21  O71  119.5(12)      4_655    6_555 ?
 O12 Si21  O75  113.6(13)      4_655    7_665 ?
 O31 Si21  O71  109.8(12)      5_555    6_555 ?
 O31 Si21  O75  108.6(13)      5_555    7_665 ?
 O71 Si21  O75  106.8(12)      6_555    7_665 ?
 O11 Si22  O32  114.0(12)      4_656    5_555 ?
 O11 Si22  O72  109.1(12)      4_656    6_555 ?
 O11 Si22  O74  109.7(13)      4_656    7_655 ?
 O32 Si22  O72  107.3(13)      5_555    6_555 ?
 O32 Si22  O74  106.4(13)      5_555    7_655 ?
 O72 Si22  O74  110.4(12)      6_555    7_655 ?
 O21 Si31  O41  108.6(8)       5_555    6_555 ?
 O21 Si31  O81  108.6(14)      5_555    7_555 ?
 O21 Si31  O82  106.6(14)      5_555    8_655 ?
 O41 Si31  O81  115.1(13)      6_555    7_555 ?
 O41 Si31  O82  112.3(13)      6_555    8_655 ?
 O81 Si31  O82  105.3(10)      7_555    8_655 ?
 O21 Si34  O44  111.6(8)       5_555    6_555 ?
 O21 Si34  O83  105.4(12)      5_555    7_545 ?
 O21 Si34  O84  108.1(13)      5_555    8_656 ?
 O44 Si34  O83  113.9(13)      6_555    7_545 ?
 O44 Si34  O84  110.8(14)      6_555    8_656 ?
 O83 Si34  O84  106.7(10)      7_545    8_656 ?
 O51 Si41  O62  110.4(12)      5_555    6_555 ?
 O51 Si41  O74  106.8(12)      5_555    7_655 ?
 O51 Si41  O81  110.3(12)      5_555    8_555 ?
 O62 Si41  O74  110.4(11)      6_555    7_655 ?
 O62 Si41  O81  108.7(14)      6_555    8_555 ?
 O74 Si41  O81  110.2(13)      7_655    8_555 ?
 O52 Si42  O61  112.2(11)      5_555    6_555 ?
 O52 Si42  O75  116.1(12)      5_555    7_666 ?
 O52 Si42  O82  109.1(12)      5_555    8_555 ?
 O61 Si42  O75  106.0(11)      6_555    7_666 ?
 O61 Si42  O82  108.8(14)      6_555    8_555 ?
 O75 Si42  O82  104.2(13)      7_666    8_555 ?
 O51 Si44  O61  118.0(12)      5_666    6_666 ?
 O51 Si44  O71  109.8(11)      5_666    7_666 ?
 O51 Si44  O83  109.3(12)      5_666    8_555 ?
 O61 Si44  O71  105.4(10)      6_666    7_666 ?
 O61 Si44  O83  109.2(12)      6_666    8_555 ?
 O71 Si44  O83  104.3(12)      7_666    8_555 ?
 O52 Si45  O62  114.3(12)      5_665    6_666 ?
 O52 Si45  O72  115.3(11)      5_665    7_665 ?
 O52 Si45  O84  109.6(13)      5_665    8_555 ?
 O62 Si45  O72  104.8(10)      6_666    7_665 ?
 O62 Si45  O84  104.1(12)      6_666    8_555 ?
 O72 Si45  O84  107.9(12)      7_665    8_555 ?

