# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PKU-13
_database_code_depnum_ccdc_archive 'CCDC 1014513'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
#TrackingRef 'PKU13.cif'


# 5. CHEMICAL DATA

_chemical_name_systematic        PKU-13

_chemical_name_common            'a layered silicate'
_chemical_formula_moiety         '(Si10O19)(OH)3(C6H17N) (H2O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     (Si10O19)(OH)3(C6H17N)(H2O)
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 N O22 Si10'
_chemical_formula_weight         718.97
_chemical_melting_point          800
_chemical_compound_source        ? # for minerals and 
# natural products

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.6156(12)
_cell_length_b                   7.4837(8)
_cell_length_c                   9.2501(9)
_cell_angle_alpha                112.663(4)
_cell_angle_beta                 85.367(3)
_cell_angle_gamma                107.158(3)
_cell_volume                     647.49(12)

_cell_formula_units_Z            1
_exptl_crystal_density_diffrn    1.844
_cell_measurement_temperature    293

_cell_special_details            
; ?
;

# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode              transmission # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder'
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     plate
_pd_char_colour                  white # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission 
#experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.540596
_diffrn_radiation_monochromator  'Ge 1 1 1'
_diffrn_radiation_probe          X-ray
_pd_meas_number_of_points        4750
_pd_meas_2theta_range_min        5.000
_pd_meas_2theta_range_max        99.980
_pd_meas_2theta_range_inc        0.02

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     'PearsonVII Peak Type'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     
; ?
;

_pd_proc_ls_prof_R_factor        0.0477
_pd_proc_ls_prof_wR_factor       0.0634
_pd_proc_ls_prof_wR_expected     0.0273
_refine_ls_R_I_factor            0.0301
_refine_ls_R_Fsqd_factor         ?
_refine_ls_R_factor_all          ?


_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      
? # options are 'sigma' (based on measured su's)
# or 'calc' (calculated weights)
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     108
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   2.32

_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'Topas Academic V4.1'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.8850(3) 0.3973(5) 0.1678(4) Uiso 0.0117(18) 2 1 d . . .
Si2 Si 0.9006(3) 0.2055(5) 0.8226(4) Uiso 0.0117(18) 2 1 d . . .
Si3 Si 0.2688(4) 0.5058(5) 0.5365(4) Uiso 0.0117(18) 2 1 d . . .
Si4 Si 0.9850(3) 0.8058(5) 0.6724(4) Uiso 0.0117(18) 2 1 d . . .
Si5 Si 0.7505(3) 0.1170(5) 0.5141(4) Uiso 0.0117(18) 2 1 d . . .
O1 O 0.9816(4) 0.3024(5) 0.2205(4) Uiso 0.018(3) 2 1 d . . .
O2 O 0.7561(4) 0.4071(11) 0.2747(4) Uiso 0.018(3) 2 1 d . . .
O3 O 0.8336(6) 0.2574(12) 0.9904(4) Uiso 0.018(3) 2 1 d . . .
O4 O 0.0335(5) 0.3781(5) 0.8211(8) Uiso 0.018(3) 2 1 d . . .
O5 O 0.3865(4) 0.4029(9) 0.5007(12) Uiso 0.018(3) 2 1 d . . .
O6 O 0.1325(4) 0.3446(9) 0.4531(6) Uiso 0.018(3) 2 1 d . . .
O7 O 0.1145(3) 0.8813(11) 0.5818(5) Uiso 0.018(3) 2 1 d . . .
O8 O 0.9405(5) 0.0009(5) 0.7878(9) Uiso 0.018(3) 2 1 d . . .
O9 O 0.7905(4) 0.1669(9) 0.6948(3) Uiso 0.018(3) 2 1 d . . .
O10 O 0.6413(6) 0.9040(7) 0.4336(11) Uiso 0.018(3) 2 1 d . . .
O11 O 0.7003(5) 0.3035(4) 0.5162(5) Uiso 0.018(3) 2 1 d . . .
N1 N 0.430139 0.304273 -0.002299 Uiso 0.038(11) 2 0.5 d . . .
C1 C 0.329695 0.331149 -0.086239 Uiso 0.038(11) 2 0.5 d . . .
C2 C 0.391058 0.326592 0.158452 Uiso 0.038(11) 2 0.5 d . . .
C3 C 0.431968 0.092515 -0.076665 Uiso 0.038(11) 2 0.5 d . . .
C4 C 0.567335 0.423355 -0.027641 Uiso 0.038(11) 2 0.5 d . . .
C5 C 0.565901 0.625111 -0.031879 Uiso 0.038(11) 2 0.5 d . . .
C6 C 0.701696 0.766188 0.010123 Uiso 0.038(11) 2 0.5 d . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O1 . . 1.603(7) ?
Si1 O2 . . 1.625(6) ?
Si1 O3 . 1_554 1.603(5) ?
Si1 O4 . 2_666 1.615(5) ?
Si2 O3 . . 1.608(5) ?
Si2 O4 . 1_655 1.611(5) ?
Si2 O8 . . 1.615(6) ?
Si2 O9 . . 1.616(6) ?
Si3 O2 . 2_666 1.641(5) ?
Si3 O5 . . 1.603(7) ?
Si3 O6 . . 1.605(5) ?
Si3 O11 . 2_666 1.618(6) ?
Si4 O1 . 2_766 1.615(6) ?
Si4 O6 . 2_666 1.603(5) ?
Si4 O7 . 1_655 1.622(6) ?
Si4 O8 . 1_565 1.618(6) ?
Si5 O7 . 2_666 1.623(5) ?
Si5 O9 . . 1.629(5) ?
Si5 O10 . 1_545 1.604(5) ?
Si5 O11 . . 1.627(6) ?
N1 C1 . . 1.4700(2) ?
N1 C2 . . 1.4700(3) ?
N1 C3 . . 1.4700(4) ?
N1 C4 . . 1.5200(3) ?
N1 C5 . 2_665 0.49121(13) ?
N1 C6 . 2_665 1.3392(3) ?
C1 C5 . 2_665 1.4951(3) ?
C1 C6 . 2_665 1.16255(14) ?
C2 C5 . 2_665 1.3611(2) ?
C4 C5 . . 1.5300(3) ?
C4 C5 . 2_665 1.4699(3) ?
C5 C6 . . 1.4900(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Si1 O2 . . . 112.5(4) ?
O1 Si1 O3 . . 1_554 108.7(4) ?
O1 Si1 O4 . . 2_666 108.7(3) ?
O2 Si1 O3 . . 1_554 107.4(3) ?
O2 Si1 O4 . . 2_666 109.7(4) ?
O3 Si1 O4 1_554 . 2_666 109.8(5) ?
O3 Si2 O4 . . 1_655 112.9(3) ?
O3 Si2 O8 . . . 106.4(5) ?
O3 Si2 O9 . . . 107.3(3) ?
O4 Si2 O8 1_655 . . 107.6(3) ?
O4 Si2 O9 1_655 . . 112.3(4) ?
O8 Si2 O9 . . . 110.4(4) ?
O2 Si3 O5 2_666 . . 110.6(5) ?
O2 Si3 O6 2_666 . . 106.5(3) ?
O2 Si3 O11 2_666 . 2_666 106.2(4) ?
O5 Si3 O6 . . . 111.2(3) ?
O5 Si3 O11 . . 2_666 112.7(4) ?
O6 Si3 O11 . . 2_666 109.4(4) ?
O1 Si4 O6 2_766 . 2_666 111.0(4) ?
O1 Si4 O7 2_766 . 1_655 110.6(4) ?
O1 Si4 O8 2_766 . 1_565 107.6(4) ?
O6 Si4 O7 2_666 . 1_655 109.5(3) ?
O6 Si4 O8 2_666 . 1_565 109.4(4) ?
O7 Si4 O8 1_655 . 1_565 108.7(4) ?
O7 Si5 O9 2_666 . . 106.4(3) ?
O7 Si5 O10 2_666 . 1_545 109.9(4) ?
O7 Si5 O11 2_666 . . 108.4(4) ?
O9 Si5 O10 . . 1_545 113.7(5) ?
O9 Si5 O11 . . . 106.7(3) ?
O10 Si5 O11 1_545 . . 111.4(4) ?
Si1 O1 Si4 . . 2_766 150.8(3) ?
Si1 O2 Si3 . . 2_666 135.2(3) ?
Si1 O3 Si2 1_556 . . 135.1(4) ?
Si1 O4 Si2 2_666 . 1_455 153.6(4) ?
Si3 O6 Si4 . . 2_666 164.0(5) ?
Si4 O7 Si5 1_455 . 2_666 160.3(6) ?
Si2 O8 Si4 . . 1_545 152.4(6) ?
Si2 O9 Si5 . . . 149.1(3) ?
Si3 O11 Si5 2_666 . . 145.5(4) ?
C1 N1 C2 . . . 110.840(6) ?
C1 N1 C3 . . . 108.000(6) ?
C1 N1 C4 . . . 110.545(7) ?
C1 N1 C5 . . 2_665 83.362(6) ?
C1 N1 C6 . . 2_665 48.618(5) ?
C2 N1 C3 . . . 103.731(6) ?
C2 N1 C4 . . . 118.886(5) ?
C2 N1 C5 . . 2_665 67.626(7) ?
C2 N1 C6 . . 2_665 74.368(5) ?
C3 N1 C4 . . . 103.859(8) ?
C3 N1 C5 . . 2_665 167.980(4) ?
C3 N1 C6 . . 2_665 87.068(7) ?
C4 N1 C5 . . 2_665 74.818(8) ?
C4 N1 C6 . . 2_665 159.092(3) ?
C5 N1 C6 2_665 . 2_665 98.098(7) ?
N1 C1 C6 . . 2_665 59.806(7) ?
C5 C1 C6 2_665 . 2_665 66.849(7) ?
N1 C2 C5 . . 2_665 19.495(5) ?
N1 C4 C5 . . . 111.000(6) ?
C5 C4 C5 . . 2_665 96.160(5) ?
N1 C5 C1 2_665 . 2_665 77.591(7) ?
N1 C5 C2 2_665 . 2_665 92.879(8) ?
N1 C5 C4 2_665 . . 141.983(7) ?
N1 C5 C4 2_665 . 2_665 86.367(7) ?
N1 C5 C6 2_665 . . 62.852(7) ?
C1 C5 C2 2_665 . 2_665 115.805(8) ?
C1 C5 C4 2_665 . . 72.359(7) ?
C1 C5 C4 2_665 . 2_665 111.961(8) ?
C1 C5 C6 2_665 . . 45.841(5) ?
C2 C5 C4 2_665 . . 120.900(5) ?
C2 C5 C4 2_665 . 2_665 130.847(3) ?
C2 C5 C6 2_665 . . 73.099(6) ?
C4 C5 C4 . . 2_665 83.840(5) ?
C4 C5 C6 . . . 108.000(8) ?
C4 C5 C6 2_665 . . 143.613(7) ?
N1 C6 C1 2_665 . 2_665 71.576(4) ?
C1 C6 C5 2_665 . . 67.310(6) ?

_exptl_crystal_colour            white
_exptl_crystal_description       plate
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PKU-13a
_database_code_depnum_ccdc_archive 'CCDC 1014514'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
#TrackingRef 'PKU13a.cif'
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        PKU-13a


_chemical_name_common            'a layered silicate'
_chemical_formula_moiety         (Si10O19)(OH)3(C6H17)2(H2O)
_chemical_formula_structural     ?
_chemical_formula_analytical     (Si10O19)(OH)3(C6H17N)2(H2O)
_chemical_formula_iupac          ?
_chemical_formula_sum            'C12 N2 O22 Si10'
_chemical_formula_weight         805.04
_chemical_melting_point          800
_chemical_compound_source        ? # for minerals and 
# natural products

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.6249(15)
_cell_length_b                   7.3962(4)
_cell_length_c                   9.2524(6)
_cell_angle_alpha                112.006(6)
_cell_angle_beta                 72.250(7)
_cell_angle_gamma                88.529(6)
_cell_volume                     753.24(12)
_cell_formula_units_Z            1
_exptl_crystal_density_diffrn    1.775
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode              transmission # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder'
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     plate
_pd_char_colour                  white # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission 
#experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.540596
_diffrn_radiation_monochromator  'Ge 1 1 1'
_diffrn_radiation_probe          X-ray
_pd_meas_number_of_points        4750
_pd_meas_2theta_range_min        5.000
_pd_meas_2theta_range_max        100.000
_pd_meas_2theta_range_inc        0.02

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     'PearsonVII Peak Type'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     
; ?
;

_pd_proc_ls_prof_R_factor        0.0555
_pd_proc_ls_prof_wR_factor       0.0714
_pd_proc_ls_prof_wR_expected     0.0339
_refine_ls_R_I_factor            0.0325
_refine_ls_R_Fsqd_factor         ?
_refine_ls_R_factor_all          ?


_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      
? # options are 'sigma' (based on measured su's)
# or 'calc' (calculated weights)
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     108
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   2.18

_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'Topas Academic V4.1'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.9063(4) 0.4819(7) 0.2214(6) Uiso 0.013(2) 2 1 d . . .
Si2 Si 0.9189(4) 0.2613(7) 0.8623(5) Uiso 0.013(2) 2 1 d . . .
Si3 Si 0.2293(4) 0.3228(6) 0.4216(6) Uiso 0.013(2) 2 1 d . . .
Si4 Si 0.9857(4) 0.8090(7) 0.6775(5) Uiso 0.013(2) 2 1 d . . .
Si5 Si 0.7907(4) 0.2940(6) 0.6290(5) Uiso 0.013(2) 2 1 d . . .
O1 O 0.9922(4) 0.3307(5) 0.2324(5) Uiso 0.017(3) 2 1 d . . .
O2 O 0.7924(4) 0.5702(11) 0.3815(5) Uiso 0.017(3) 2 1 d . . .
O3 O 0.8649(4) 0.3708(9) 0.0633(4) Uiso 0.017(3) 2 1 d . . .
O4 O 0.0363(4) 0.3357(5) 0.8030(8) Uiso 0.017(3) 2 1 d . . .
O5 O 0.3220(5) 0.1303(9) 0.3380(13) Uiso 0.017(3) 2 1 d . . .
O6 O 0.1108(3) 0.2603(10) 0.4022(6) Uiso 0.017(3) 2 1 d . . .
O7 O 0.0999(4) 0.8029(11) 0.5365(6) Uiso 0.017(3) 2 1 d . . .
O8 O 0.9404(7) 0.0300(5) 0.8154(7) Uiso 0.017(3) 2 1 d . . .
O9 O 0.8328(3) 0.3196(9) 0.7838(4) Uiso 0.017(3) 2 1 d . . .
O10 O 0.6990(4) 0.1464(9) 0.6225(12) Uiso 0.017(3) 2 1 d . . .
O11 O 0.7387(5) 0.5111(5) 0.6534(6) Uiso 0.017(3) 2 1 d . . .
N1 N 0.654165 -0.034775 0.181412 Uiso 0.089(10) 2 1 d . . .
C1 C 0.58716 0.134894 0.333024 Uiso 0.089(10) 2 1 d . . .
C2 C 0.637419 -0.008759 0.03955 Uiso 0.089(10) 2 1 d . . .
C3 C 0.774706 -0.045175 0.160192 Uiso 0.089(10) 2 1 d . . .
C4 C 0.625688 -0.216032 0.204163 Uiso 0.089(10) 2 1 d . . .
C5 C 0.606772 -0.353135 0.051747 Uiso 0.089(10) 2 1 d . . .
C6 C 0.604391 -0.558452 0.057488 Uiso 0.089(10) 2 1 d . . .

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O1 . . 1.589(7) ?
Si1 O2 . . 1.618(5) ?
Si1 O3 . . 1.636(7) ?
Si1 O4 . 2_666 1.604(7) ?
Si2 O3 . 1_556 1.628(5) ?
Si2 O4 . 1_655 1.605(7) ?
Si2 O8 . . 1.593(6) ?
Si2 O9 . . 1.607(8) ?
Si3 O2 . 2_666 1.620(6) ?
Si3 O5 . . 1.591(7) ?
Si3 O6 . . 1.618(7) ?
Si3 O11 . 2_666 1.627(7) ?
Si4 O1 . 2_766 1.617(8) ?
Si4 O6 . 2_666 1.609(7) ?
Si4 O7 . 1_655 1.609(7) ?
Si4 O8 . 1_565 1.603(5) ?
Si5 O7 . 2_666 1.614(5) ?
Si5 O9 . . 1.624(7) ?
Si5 O10 . . 1.610(8) ?
Si5 O11 . . 1.625(7) ?
N1 C1 . . 1.4700(3) ?
N1 C2 . . 1.47001(16) ?
N1 C3 . . 1.4700(4) ?
N1 C4 . . 1.47000(15) ?
C4 C5 . . 1.4900(2) ?
C5 C6 . . 1.54000(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Si1 O2 . . . 113.9(5) ?
O1 Si1 O3 . . . 109.9(3) ?
O1 Si1 O4 . . 2_666 111.4(4) ?
O2 Si1 O3 . . . 105.6(4) ?
O2 Si1 O4 . . 2_666 108.0(4) ?
O3 Si1 O4 . . 2_666 107.9(5) ?
O3 Si2 O4 1_556 . 1_655 108.4(4) ?
O3 Si2 O8 1_556 . . 107.4(5) ?
O3 Si2 O9 1_556 . . 108.7(3) ?
O4 Si2 O8 1_655 . . 109.8(4) ?
O4 Si2 O9 1_655 . . 110.0(5) ?
O8 Si2 O9 . . . 112.5(5) ?
O2 Si3 O5 2_666 . . 110.6(6) ?
O2 Si3 O6 2_666 . . 106.7(4) ?
O2 Si3 O11 2_666 . 2_666 106.6(4) ?
O5 Si3 O6 . . . 109.4(4) ?
O5 Si3 O11 . . 2_666 114.5(5) ?
O6 Si3 O11 . . 2_666 108.7(5) ?
O1 Si4 O6 2_766 . 2_666 110.1(4) ?
O1 Si4 O7 2_766 . 1_655 110.5(4) ?
O1 Si4 O8 2_766 . 1_565 108.2(4) ?
O6 Si4 O7 2_666 . 1_655 110.2(4) ?
O6 Si4 O8 2_666 . 1_565 107.5(5) ?
O7 Si4 O8 1_655 . 1_565 110.2(5) ?
O7 Si5 O9 2_666 . . 106.6(4) ?
O7 Si5 O10 2_666 . . 109.5(4) ?
O7 Si5 O11 2_666 . . 111.2(5) ?
O9 Si5 O10 . . . 109.1(6) ?
O9 Si5 O11 . . . 108.3(4) ?
O10 Si5 O11 . . . 111.9(5) ?
Si1 O1 Si4 . . 2_766 148.0(4) ?
Si1 O2 Si3 . . 2_666 132.4(4) ?
Si1 O3 Si2 . . 1_554 138.8(4) ?
Si1 O4 Si2 2_666 . 1_455 144.7(4) ?
Si3 O6 Si4 . . 2_666 161.3(5) ?
Si4 O7 Si5 1_455 . 2_666 157.3(6) ?
Si2 O8 Si4 . . 1_545 149.6(5) ?
Si2 O9 Si5 . . . 152.1(3) ?
Si3 O11 Si5 2_666 . . 140.1(4) ?
C1 N1 C2 . . . 108.000(8) ?
C1 N1 C3 . . . 111.000(10) ?
C1 N1 C4 . . . 108.000(8) ?
C2 N1 C3 . . . 108.646(8) ?
C2 N1 C4 . . . 117.476(6) ?
C3 N1 C4 . . . 103.662(6) ?
N1 C4 C5 . . . 108.000(6) ?
C4 C5 C6 . . . 107.999(6) ?

_exptl_crystal_colour            white
_exptl_crystal_description       plate
