# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1578870'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            As_made_FER
_chemical_formula_moiety         
'Al0.17 O9 Si4.33, 0.005(N40), 0.004(N36), 0.025(C40 H40), 0.019'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C1.68 H1.90 Al0.17 N0.34 Na0.17 O9 Si4.33'
_chemical_formula_weight         300.77
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I m m m'
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_Int_Tables_number      71

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 -x,-y,-z
6 x,y,-z
7 x,-y,z
8 -x,y,z
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y+1/2,z+1/2
11 -x+1/2,y+1/2,-z+1/2
12 x+1/2,-y+1/2,-z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 x+1/2,y+1/2,-z+1/2
15 x+1/2,-y+1/2,z+1/2
16 -x+1/2,y+1/2,z+1/2

_cell_length_a                   18.8501(4)
_cell_length_b                   14.1221(3)
_cell_length_c                   7.4387(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1980.20(8)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            8

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    298
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1207.7

_exptl_absorpt_coefficient_mu    6.617
_exptl_crystal_description       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            white
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           "'Cu Kalpha1'"
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  Stoe
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            ?
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             ?
_reflns_number_gt                ?
_reflns_threshold_expression     ?

_pd_proc_ls_prof_R_factor        0.04261
_pd_proc_ls_prof_wR_factor       0.05836
_pd_proc_ls_prof_wR_expected     0.01792
_refine_ls_goodness_of_fit_all   3.256
_refine_ls_R_I_factor            0.02280

_refine_ls_structure_factor_coef ?
_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_gt          ?
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_ref         ?
_refine_ls_goodness_of_fit_ref   ?
_refine_ls_goodness_of_fit_gt    ?
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         870
_refine_ls_number_parameters     73
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Al 0.2130 0.2455 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.1353 0.1239 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.2541 0.3302 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  Topas
_computing_molecular_graphics    ?
_computing_publication_material  ?



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

# 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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.32420(13) 0.20214(19) 0.2042(4) Uiso 0.0096(6) 16 0.9631 d . . .
Al1 Al 0.32420(13) 0.20214(19) 0.2042(4) Uiso 0.0096(6) 16 0.0369 d . . .
Si2 Si 0.0834(2) 0.2012(3) 0 Uiso 0.0096(6) 8 0.9631 d . . .
Al2 Al 0.0834(2) 0.2012(3) 0 Uiso 0.0096(6) 8 0.0369 d . . .
Si3 Si 0.2733(2) 0 0.2864(6) Uiso 0.0096(6) 8 0.9631 d . . .
Al3 Al 0.2733(2) 0 0.2864(6) Uiso 0.0096(6) 8 0.0369 d . . .
Si4 Si 0.1551(3) 0 0 Uiso 0.0096(6) 4 0.9631 d . . .
Al4 Al 0.1551(3) 0 0 Uiso 0.0096(6) 4 0.0369 d . . .
O1 O 0.3206(3) 0.0919(3) 0.2395(7) Uiso 0.0219(11) 16 1 d . . .
O2 O 0.3870(3) 0.2488(4) 0.3226(6) Uiso 0.0219(11) 16 1 d . . .
O3 O 0.3459(4) 0.2213(5) 0 Uiso 0.0219(11) 8 1 d . . .
O4 O 0.25 0.25 0.25 Uiso 0.0219(11) 8 1 d . . .
O5 O 0.1058(4) 0.0923(6) 0 Uiso 0.0219(11) 8 1 d . . .
O6 O 0 0.2115(8) 0 Uiso 0.0219(11) 4 1 d . . .
O7 O 0.2017(4) 0 0.1766(10) Uiso 0.0219(11) 8 1 d . . .
O8 O 0.2545(6) 0 0.5 Uiso 0.0219(11) 4 1 d . . .
Na Na 0.468(2) -0.053(3) 0.326(4) Uiso 0.058(4) 16 0.0831 d . . .
C1a C 0.511(7) 0.614(3) 0.00(13) Uiso 0.077(5) 8 0.10030(5) d . . .
N1a N 0.511(7) 0.614(3) 0.00(13) Uiso 0.077(5) 8 0.020060(2) d . . .
C2a C 0.442(8) 0.578(4) 0.01(14) Uiso 0.077(5) 16 0.10030(5) d . . .
N2a N 0.442(8) 0.578(4) 0.01(14) Uiso 0.077(5) 16 0.020060(2) d . . .
C3a C 0.569(8) 0.552(4) -0.01(14) Uiso 0.077(5) 16 0.10030(5) d . . .
N3a N 0.569(8) 0.552(4) -0.01(14) Uiso 0.077(5) 16 0.020060(2) d . . .
C4a C 0.431(8) 0.480(5) 0.01(15) Uiso 0.077(5) 16 0.10030(5) d . . .
N4a N 0.431(8) 0.480(5) 0.01(15) Uiso 0.077(5) 16 0.020060(2) d . . .
C5a C 0.558(8) 0.454(4) -0.01(16) Uiso 0.077(5) 16 0.10030(5) d . . .
N5a N 0.558(8) 0.454(4) -0.01(16) Uiso 0.077(5) 16 0.020060(2) d . . .
C6a C 0.489(9) 0.419(3) 0.00(16) Uiso 0.077(5) 8 0.10030(5) d . . .
N6a N 0.489(9) 0.419(3) 0.00(16) Uiso 0.077(5) 8 0.020060(2) d . . .
H1a H 0.520(8) 0.690(3) 0.00(14) Uiso 0.117(8) 8 0.10030(5) d . . .
H2a H 0.398(8) 0.626(6) 0.01(14) Uiso 0.117(8) 16 0.10030(5) d . . .
H3a H 0.623(8) 0.580(6) -0.01(14) Uiso 0.117(8) 16 0.10030(5) d . . .
H4a H 0.377(9) 0.453(7) 0.01(15) Uiso 0.117(8) 16 0.10030(5) d . . .
H5a H 0.602(9) 0.406(6) -0.02(18) Uiso 0.117(8) 16 0.10030(5) d . . .
H6a H 0.480(10) 0.343(3) 0.00(18) Uiso 0.117(8) 8 0.10030(5) d . . .
C1b C 0.986(18) 0.544(5) 0.322(16) Uiso 0.077(5) 16 0.07470(4) d . . .
N1b N 0.986(18) 0.544(5) 0.322(16) Uiso 0.077(5) 16 0.0149(5) d . . .
C2b C 0.99(2) 0.450(6) 0.379(18) Uiso 0.077(5) 16 0.07470(4) d . . .
N2b N 0.99(2) 0.450(6) 0.379(18) Uiso 0.077(5) 16 0.0149(5) d . . .
C3b C 1.00(2) 0.617(7) 0.445(17) Uiso 0.077(5) 8 0.07470(4) d . . .
N3b N 1.00(2) 0.617(7) 0.445(17) Uiso 0.077(5) 8 0.014940(2) d . . .
C4b C 1.00(3) 0.429(9) 0.558(19) Uiso 0.077(5) 8 0.07470(4) d . . .
N4b N 1.00(3) 0.429(9) 0.558(19) Uiso 0.077(5) 8 0.014940(2) d . . .
C5b C 1.01(2) 0.596(10) 0.625(17) Uiso 0.077(5) 16 0.07470(4) d . . .
N5b N 1.01(2) 0.596(10) 0.625(17) Uiso 0.077(5) 16 0.0149(5) d . . .
C6b C 1.01(2) 0.502(12) 0.682(17) Uiso 0.077(5) 16 0.07470(4) d . . .
N6b N 1.01(2) 0.502(12) 0.682(17) Uiso 0.077(5) 16 0.0149(5) d . . .
H1b H 0.975(18) 0.560(7) 0.182(16) Uiso 0.117(8) 16 0.07470(4) d . . .
H2b H 0.98(3) 0.393(6) 0.28(2) Uiso 0.117(8) 16 0.07470(4) d . . .
H3b H 0.99(3) 0.690(6) 0.40(2) Uiso 0.117(8) 16 0.07470(4) d . . .
H4b H 1.01(4) 0.356(10) 0.60(2) Uiso 0.117(8) 16 0.07470(4) d . . .
H5b H 1.02(3) 0.653(13) 0.721(19) Uiso 0.117(8) 16 0.07470(4) d . . .
H6b H 1.03(2) 0.486(16) 0.822(17) Uiso 0.117(8) 16 0.07470(4) d . . .




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

# 10. MOLECULAR GEOMETRY


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 . . 1.580(5) ?
Si1 O2 . . 1.616(6) ?
Si1 O3 . . 1.596(4) ?
Si1 O4 . . 1.590(3) ?
Al1 O1 . . 1.580(5) ?
Al1 O2 . . 1.616(6) ?
Al1 O3 . . 1.596(4) ?
Al1 O4 . . 1.590(3) ?
Si2 O2 . 10_554 1.597(5) ?
Si2 O2 . 13_555 1.597(5) ?
Si2 O5 . . 1.595(9) ?
Si2 O6 . . 1.579(4) ?
Al2 O2 . 10_554 1.597(5) ?
Al2 O2 . 13_555 1.597(5) ?
Al2 O5 . . 1.595(9) ?
Al2 O6 . . 1.579(4) ?
Si3 O1 . . 1.613(5) ?
Si3 O1 . 7_555 1.613(5) ?
Si3 O7 . . 1.578(8) ?
Si3 O8 . . 1.628(5) ?
Al3 O1 . . 1.613(5) ?
Al3 O1 . 7_555 1.613(5) ?
Al3 O7 . . 1.578(8) ?
Al3 O8 . . 1.628(5) ?
Si4 O5 . . 1.601(9) ?
Si4 O5 . 4_555 1.601(9) ?
Si4 O7 . . 1.580(8) ?
Si4 O7 . 4_555 1.580(8) ?
Al4 O5 . . 1.601(9) ?
Al4 O5 . 4_555 1.601(9) ?
Al4 O7 . . 1.580(8) ?
Al4 O7 . 4_555 1.580(8) ?
C1a H1a . . 1.0866(3) ?
C2a H2a . . 1.0866(3) ?
C3a H3a . . 1.0866(3) ?
C4a H4a . . 1.0866(3) ?
C5a H5a . . 1.0866(3) ?
C6a H6a . . 1.0866(3) ?




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 . . . 110.0(3) ?
O1 Si1 O3 . . . 109.6(4) ?
O1 Si1 O4 . . . 110.2(3) ?
O2 Si1 O3 . . . 105.2(3) ?
O2 Si1 O4 . . . 110.7(3) ?
O3 Si1 O4 . . . 110.9(3) ?
O1 Al1 O2 . . . 110.0(3) ?
O1 Al1 O3 . . . 109.6(4) ?
O1 Al1 O4 . . . 110.2(3) ?
O2 Al1 O3 . . . 105.2(3) ?
O2 Al1 O4 . . . 110.7(3) ?
O3 Al1 O4 . . . 110.9(3) ?
O2 Si2 O2 10_554 . 13_555 111.4(4) ?
O2 Si2 O5 10_554 . . 109.5(3) ?
O2 Si2 O6 10_554 . . 107.9(3) ?
O2 Si2 O5 13_555 . . 109.5(3) ?
O2 Si2 O6 13_555 . . 107.9(3) ?
O5 Si2 O6 . . . 110.6(5) ?
O2 Al2 O2 10_554 . 13_555 111.4(4) ?
O2 Al2 O5 10_554 . . 109.5(3) ?
O2 Al2 O6 10_554 . . 107.9(3) ?
O2 Al2 O5 13_555 . . 109.5(3) ?
O2 Al2 O6 13_555 . . 107.9(3) ?
O5 Al2 O6 . . . 110.6(5) ?
O1 Si3 O1 . . 7_555 107.2(3) ?
O1 Si3 O7 . . . 111.2(3) ?
O1 Si3 O8 . . . 109.4(3) ?
O1 Si3 O7 7_555 . . 111.2(3) ?
O1 Si3 O8 7_555 . . 109.4(3) ?
O7 Si3 O8 . . . 108.6(5) ?
O1 Al3 O1 . . 7_555 107.2(3) ?
O1 Al3 O7 . . . 111.2(3) ?
O1 Al3 O8 . . . 109.4(3) ?
O1 Al3 O7 7_555 . . 111.2(3) ?
O1 Al3 O8 7_555 . . 109.4(3) ?
O7 Al3 O8 . . . 108.6(5) ?
O5 Si4 O5 . . 4_555 109.0(5) ?
O5 Si4 O7 . . . 108.83(19) ?
O5 Si4 O7 . . 4_555 108.83(19) ?
O5 Si4 O7 4_555 . . 108.83(19) ?
O5 Si4 O7 4_555 . 4_555 108.83(19) ?
O7 Si4 O7 . . 4_555 112.5(5) ?
O5 Al4 O5 . . 4_555 109.0(5) ?
O5 Al4 O7 . . . 108.83(19) ?
O5 Al4 O7 . . 4_555 108.83(19) ?
O5 Al4 O7 4_555 . . 108.83(19) ?
O5 Al4 O7 4_555 . 4_555 108.83(19) ?
O7 Al4 O7 . . 4_555 112.5(5) ?
Si1 O1 Si3 . . . 148.5(4) ?
Si1 O1 Al3 . . . 148.5(4) ?
Al1 O1 Si3 . . . 148.5(4) ?
Al1 O1 Al3 . . . 148.5(4) ?
Si1 O2 Si2 . . 10_555 152.4(4) ?
Si1 O2 Al2 . . 10_555 152.4(4) ?
Al1 O2 Si2 . . 10_555 152.4(4) ?
Al1 O2 Al2 . . 10_555 152.4(4) ?
Si1 O3 Si1 . . 6_555 144.2(5) ?
Si1 O3 Al1 . . 6_555 144.2(5) ?
Si1 O3 Al1 6_555 . . 144.2(5) ?
Al1 O3 Al1 . . 6_555 144.2(5) ?
Si1 O4 Si1 . . 13_555 180.0(5) ?
Si1 O4 Al1 . . 13_555 180.0(5) ?
Si1 O4 Al1 13_555 . . 180.0(5) ?
Al1 O4 Al1 . . 13_555 180.0(5) ?
Si2 O5 Si4 . . . 159.9(6) ?
Si2 O5 Al4 . . . 159.9(6) ?
Al2 O5 Si4 . . . 159.9(6) ?
Al2 O5 Al4 . . . 159.9(6) ?
Si2 O6 Si2 . . 3_555 169.4(8) ?
Si2 O6 Al2 . . 3_555 169.4(8) ?
Si2 O6 Al2 3_555 . . 169.4(8) ?
Al2 O6 Al2 . . 3_555 169.4(8) ?
Si3 O7 Si4 . . . 155.0(6) ?
Si3 O7 Al4 . . . 155.0(6) ?
Al3 O7 Si4 . . . 155.0(6) ?
Al3 O7 Al4 . . . 155.0(6) ?
Si3 O8 Si3 . . 4_556 154.9(8) ?
Si3 O8 Al3 . . 4_556 154.9(8) ?
Si3 O8 Al3 4_556 . . 154.9(8) ?
Al3 O8 Al3 . . 4_556 154.9(8) ?
C3A C1A H1A . . . 119.661 ?
C5A C3A H3A . . . 119.750 ?
C5A C6A H6A . . . 119.743 ?
C6A C4A H4A . . . 121.179 ?
C4A C2A H2A . . . 120.738 ?
C2A C1A H1A . . . 120.284 ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?

# start Validation Reply Form
_vrf_PLAT077_I                   
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: The unit cell composition is determined by X-ray fluorescence
spectroscopy (XRF) and thermogravimetry analysis (TGA) because 
(1) Al3+ and Si4+ on the zeolite framework are iso-electronic species
which can not be discerned by X-ray directly and (2) the guest species
in the channel are highly disorder which can not be direclty determined
from PXRD data. Thus, non-integer number of atoms within 
one unit cell is inevitable by methods of XRF and TG.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1578871'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        zeolite
_chemical_name_common            H_FER_Py
_chemical_formula_moiety         'C0.89 H1.19 Al0.33 N0.18 O19.12 Si8.67  '
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C0.89 H1.19 Al0.33 N0.18 O19.12 Si8.67    '
_chemical_formula_weight         572.74
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I m m m'
_symmetry_space_group_name_Hall  '	-I 2 2'
_symmetry_Int_Tables_number      71

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 -x,-y,-z
6 x,y,-z
7 x,-y,z
8 -x,y,z
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y+1/2,z+1/2
11 -x+1/2,y+1/2,-z+1/2
12 x+1/2,-y+1/2,-z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 x+1/2,y+1/2,-z+1/2
15 x+1/2,-y+1/2,z+1/2
16 -x+1/2,y+1/2,z+1/2

_cell_length_a                   18.7891(5)
_cell_length_b                   14.0936(3)
_cell_length_c                   7.4327(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1968.22(9)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      55
_cell_measurement_temperature    298
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1109.6

_exptl_absorpt_coefficient_mu    6.586
_exptl_crystal_description       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            white
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  Stoe
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            ?
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             ?
_reflns_number_gt                ?
_reflns_threshold_expression     ?

_pd_proc_ls_prof_R_factor        0.05529
_pd_proc_ls_prof_wR_factor       0.08258
_pd_proc_ls_prof_wR_expected     0.01583
_refine_ls_goodness_of_fit_all   5.215
_refine_ls_R_I_factor            0.02529

_refine_ls_structure_factor_coef ?
_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_gt          ?
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_ref         ?
_refine_ls_goodness_of_fit_ref   ?
_refine_ls_goodness_of_fit_gt    ?
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         752
_refine_ls_number_parameters     86
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?


loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Al 0.2130 0.2455 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.2541 0.3302 '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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.32442(16) 0.2025(2) 0.2050(5) Uiso 0.0134(8) 16 0.9631 d . . .
Al1 Al 0.32442(16) 0.2025(2) 0.2050(5) Uiso 0.0134(8) 16 0.0369 d . . .
Si2 Si 0.0829(3) 0.2025(4) 0 Uiso 0.0134(8) 8 0.9631 d . . .
Al2 Al 0.0829(3) 0.2025(4) 0 Uiso 0.0134(8) 8 0.0369 d . . .
Si3 Si 0.2721(3) 0 0.2937(7) Uiso 0.0134(8) 8 0.9631 d . . .
Al3 Al 0.2721(3) 0 0.2937(7) Uiso 0.0134(8) 8 0.0369 d . . .
Si4 Si 0.1529(4) 0 0 Uiso 0.0134(8) 4 0.9631 d . . .
Al4 Al 0.1529(4) 0 0 Uiso 0.0134(8) 4 0.0369 d . . .
O1 O 0.3188(4) 0.0908(4) 0.2477(9) Uiso 0.0266(13) 16 1 d . . .
O2 O 0.3858(4) 0.2474(5) 0.3235(8) Uiso 0.0266(13) 16 1 d . . .
O3 O 0.3425(4) 0.2197(7) 0 Uiso 0.0266(13) 8 1 d . . .
O4 O 0.25 0.25 0.25 Uiso 0.0266(13) 8 1 d . . .
O5 O 0.1029(5) 0.0915(7) 0 Uiso 0.0266(13) 8 1 d . . .
O6 O 0 0.2181(10) 0 Uiso 0.0266(13) 4 1 d . . .
O7 O 0.2012(5) 0 0.1754(13) Uiso 0.0266(13) 8 1 d . . .
O8 O 0.2487(7) 0 0.5 Uiso 0.0266(13) 4 1 d . . .
Ow1 O 0.449(2) 0.419(3) 0 Uiso 0.25(5) 8 0.281(4) d S . -1
C1 C -0.481(15) 0.924(14) 0.00(2) Uiso 0.053(3) 8 0.0521 d . . .
N1 N -0.481(15) 0.924(14) 0.00(2) Uiso 0.053(3) 8 0.0104 d . . .
C2 C -0.48(3) 0.93(2) -0.81(3) Uiso 0.053(3) 16 0.0521 d . . .
N2 N -0.48(3) 0.93(2) -0.81(3) Uiso 0.053(3) 16 0.0104 d . . .
C3 C -0.50(2) 0.002(16) -0.11(3) Uiso 0.053(3) 8 0.0521 d . . .
N3 N -0.50(2) 0.002(16) -0.11(3) Uiso 0.053(3) 8 0.0104 d . . .
C4 C -0.50(5) 0.02(3) -0.73(4) Uiso 0.053(3) 8 0.0521 d . . .
N4 N -0.50(5) 0.02(3) -0.73(4) Uiso 0.053(3) 8 0.0104 d . . .
C5 C -0.516(16) 0.089(14) -0.03(5) Uiso 0.053(3) 16 0.0521 d . . .
N5 N -0.516(16) 0.089(14) -0.03(5) Uiso 0.053(3) 16 0.0104 d . . .
C6 C -0.52(3) 0.10(2) -0.84(5) Uiso 0.053(3) 16 0.0521 d . . .
N6 N -0.52(3) 0.10(2) -0.84(5) Uiso 0.053(3) 16 0.0104 d . . .
H1 H -0.466(19) 0.857(15) -0.06(3) Uiso 0.080(4) 16 0.0625 d . . .
H2 H -0.47(5) 0.87(3) -0.73(3) Uiso 0.080(4) 16 0.0625 d . . .
H3 H -0.50(4) 0.00(3) -0.25(3) Uiso 0.080(4) 4 0.0625 d . . .
H4 H -0.50(7) 0.02(4) -0.59(4) Uiso 0.080(4) 8 0.0625 d . . .
H5 H -0.53(2) 0.149(17) -0.11(6) Uiso 0.080(4) 16 0.0625 d . . .
H6 H -0.53(5) 0.16(3) -0.78(7) Uiso 0.080(4) 16 0.0625 d . . .



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

# 10. MOLECULAR GEOMETRY


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 . . 1.609(6) ?
Si1 O2 . . 1.583(8) ?
Si1 O3 . . 1.580(4) ?
Si1 O4 . . 1.586(3) ?
Al1 O1 . . 1.609(6) ?
Al1 O2 . . 1.583(8) ?
Al1 O3 . . 1.580(4) ?
Al1 O4 . . 1.586(3) ?
Si2 O2 . 10_554 1.602(7) ?
Si2 O2 . 13_555 1.602(7) ?
Si2 O5 . . 1.609(11) ?
Si2 O6 . . 1.573(6) ?
Al2 O2 . 10_554 1.602(7) ?
Al2 O2 . 13_555 1.602(7) ?
Al2 O5 . . 1.609(11) ?
Al2 O6 . . 1.573(6) ?
Si3 O1 . . 1.589(7) ?
Si3 O1 . 7_555 1.589(7) ?
Si3 O7 . . 1.596(11) ?
Si3 O8 . . 1.595(6) ?
Al3 O1 . . 1.589(7) ?
Al3 O1 . 7_555 1.589(7) ?
Al3 O7 . . 1.596(11) ?
Al3 O8 . . 1.595(6) ?
Si4 O5 . . 1.595(11) ?
Si4 O5 . 4_555 1.595(11) ?
Si4 O7 . . 1.588(10) ?
Si4 O7 . 4_555 1.588(10) ?
Al4 O5 . . 1.595(11) ?
Al4 O5 . 4_555 1.595(11) ?
Al4 O7 . . 1.588(10) ?
Al4 O7 . 4_555 1.588(10) ?
C1 H1 . . 1.086(1) ?
C2 H2 . . 1.086(1) ?
C3 H3 . . 1.086(1) ?
C4 H4 . . 1.086(1) ?
C5 H5 . . 1.086(1) ?
C6 H6 . . 1.086(1) ?


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 . . . 109.2(4) ?
O1 Si1 O3 . . . 110.8(5) ?
O1 Si1 O4 . . . 108.3(3) ?
O2 Si1 O3 . . . 108.6(4) ?
O2 Si1 O4 . . . 110.9(3) ?
O3 Si1 O4 . . . 109.2(4) ?
O1 Al1 O2 . . . 109.2(4) ?
O1 Al1 O3 . . . 110.8(5) ?
O1 Al1 O4 . . . 108.3(3) ?
O2 Al1 O3 . . . 108.6(4) ?
O2 Al1 O4 . . . 110.9(3) ?
O3 Al1 O4 . . . 109.2(4) ?
O2 Si2 O2 10_554 . 13_555 110.0(5) ?
O2 Si2 O5 10_554 . . 110.1(4) ?
O2 Si2 O6 10_554 . . 107.6(4) ?
O2 Si2 O5 13_555 . . 110.1(4) ?
O2 Si2 O6 13_555 . . 107.6(4) ?
O5 Si2 O6 . . . 111.5(7) ?
O2 Al2 O2 10_554 . 13_555 110.0(5) ?
O2 Al2 O5 10_554 . . 110.1(4) ?
O2 Al2 O6 10_554 . . 107.6(4) ?
O2 Al2 O5 13_555 . . 110.1(4) ?
O2 Al2 O6 13_555 . . 107.6(4) ?
O5 Al2 O6 . . . 111.5(7) ?
O1 Si3 O1 . . 7_555 107.3(5) ?
O1 Si3 O7 . . . 110.0(4) ?
O1 Si3 O8 . . . 111.0(4) ?
O1 Si3 O7 7_555 . . 110.0(4) ?
O1 Si3 O8 7_555 . . 111.0(4) ?
O7 Si3 O8 . . . 107.4(7) ?
O1 Al3 O1 . . 7_555 107.3(5) ?
O1 Al3 O7 . . . 110.0(4) ?
O1 Al3 O8 . . . 111.0(4) ?
O1 Al3 O7 7_555 . . 110.0(4) ?
O1 Al3 O8 7_555 . . 111.0(4) ?
O7 Al3 O8 . . . 107.4(7) ?
O5 Si4 O5 . . 4_555 107.9(7) ?
O5 Si4 O7 . . . 109.7(2) ?
O5 Si4 O7 . . 4_555 109.7(2) ?
O5 Si4 O7 4_555 . . 109.7(2) ?
O5 Si4 O7 4_555 . 4_555 109.7(2) ?
O7 Si4 O7 . . 4_555 110.3(7) ?
O5 Al4 O5 . . 4_555 107.9(7) ?
O5 Al4 O7 . . . 109.7(2) ?
O5 Al4 O7 . . 4_555 109.7(2) ?
O5 Al4 O7 4_555 . . 109.7(2) ?
O5 Al4 O7 4_555 . 4_555 109.7(2) ?
O7 Al4 O7 . . 4_555 110.3(7) ?
Si1 O1 Si3 . . . 150.1(5) ?
Si1 O1 Al3 . . . 150.1(5) ?
Al1 O1 Si3 . . . 150.1(5) ?
Al1 O1 Al3 . . . 150.1(5) ?
Si1 O2 Si2 . . 10_555 154.1(5) ?
Si1 O2 Al2 . . 10_555 154.1(5) ?
Al1 O2 Si2 . . 10_555 154.1(5) ?
Al1 O2 Al2 . . 10_555 154.1(5) ?
Si1 O3 Si1 . . 6_555 149.4(6) ?
Si1 O3 Al1 . . 6_555 149.4(6) ?
Si1 O3 Al1 6_555 . . 149.4(6) ?
Al1 O3 Al1 . . 6_555 149.4(6) ?
Si1 O4 Si1 . . 13_555 180.0(5) ?
Si1 O4 Al1 . . 13_555 180.0(5) ?
Si1 O4 Al1 13_555 . . 180.0(5) ?
Al1 O4 Al1 . . 13_555 180.0(5) ?
Si2 O5 Si4 . . . 157.4(7) ?
Si2 O5 Al4 . . . 157.4(7) ?
Al2 O5 Si4 . . . 157.4(7) ?
Al2 O5 Al4 . . . 157.4(7) ?
Si2 O6 Si2 . . 3_555 163.9(11) ?
Si2 O6 Al2 . . 3_555 163.9(11) ?
Si2 O6 Al2 3_555 . . 163.9(11) ?
Al2 O6 Al2 . . 3_555 163.9(11) ?
Si3 O7 Si4 . . . 158.3(7) ?
Si3 O7 Al4 . . . 158.3(7) ?
Al3 O7 Si4 . . . 158.3(7) ?
Al3 O7 Al4 . . . 158.3(7) ?
Si3 O8 Si3 . . 4_556 148.0(10) ?
Si3 O8 Al3 . . 4_556 148.0(10) ?
Si3 O8 Al3 4_556 . . 148.0(10) ?
Al3 O8 Al3 . . 4_556 148.0(10) ?
N6 H6 O2 1_656 1_656 . 143.5 ?
N6 H6 O6 1_566 1_566 10_465 147.8 ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?



loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag

N6 H6 O2 1_656 1_656 . 1.0(6) 2.1(8) 3.0(4) 143.5 ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?

# start Validation Reply Form
_vrf_PLAT077_I                   
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: The unit cell composition is determined by X-ray fluorescence
spectroscopy (XRF) and thermogravimetry analysis (TGA) because 
(1) Al3+ and Si4+ on the zeolite framework are iso-electronic species
which can not be discerned by X-ray directly and (2) the guest species
in the channel are highly disorder which can not be direclty determined
from PXRD data. Thus, non-integer number of atoms within 
one unit cell is inevitable by methods of XRF and TG.
;


_vrf_PLAT163_I                   
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        OW1 Check 
RESPONSE: The guest water molecule OW1 locates on the special position 
so that the z value is constrained to 0. 
;


_vrf_CHEMW03_I                   
;
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE: The guest molecules within the channel of zeolite are 
highly disordered. The main difference comes from the guest species.
It is due to the fact that the online calculator considers some atoms 
of guest species are located on the special positions, rather than the 
general positions. Therefore, the smaller multiplicity is chosen accordingly,
leading to the smaller formula weight.  

;
# end Validation Reply Form
